USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 230 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 Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.880 -2.027 -3.157 1.00 0.00 N ATOM 67 CA LEU A 8 4.661 -0.795 -3.108 1.00 0.00 C ATOM 68 C LEU A 8 6.096 -1.077 -2.673 1.00 0.00 C ATOM 69 O LEU A 8 6.379 -2.052 -1.976 1.00 0.00 O ATOM 70 CB LEU A 8 4.012 0.205 -2.149 1.00 0.00 C ATOM 71 CG LEU A 8 2.634 0.727 -2.556 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.919 1.336 -1.359 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.760 1.747 -3.678 1.00 0.00 C ATOM 0 HA LEU A 8 4.682 -0.367 -4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.926 -0.265 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.682 1.057 -2.036 1.00 0.00 H new ATOM 0 HG LEU A 8 2.042 -0.113 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.940 1.702 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.796 0.579 -0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.509 2.164 -0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.769 2.108 -3.955 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.370 2.585 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.231 1.280 -4.543 1.00 0.00 H new ATOM 85 N PRO A 9 7.024 -0.203 -3.091 1.00 0.00 N ATOM 86 CA PRO A 9 8.444 -0.334 -2.755 1.00 0.00 C ATOM 87 C PRO A 9 8.717 -0.067 -1.277 1.00 0.00 C ATOM 88 O PRO A 9 7.879 0.495 -0.574 1.00 0.00 O ATOM 89 CB PRO A 9 9.115 0.733 -3.624 1.00 0.00 C ATOM 90 CG PRO A 9 8.050 1.746 -3.868 1.00 0.00 C ATOM 91 CD PRO A 9 6.757 0.982 -3.924 1.00 0.00 C ATOM 0 HA PRO A 9 8.814 -1.343 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.973 1.175 -3.117 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.481 0.310 -4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.029 2.490 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.227 2.282 -4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.926 1.569 -3.533 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.498 0.705 -4.946 1.00 0.00 H new ATOM 99 N GLU A 10 9.895 -0.474 -0.815 1.00 0.00 N ATOM 100 CA GLU A 10 10.277 -0.279 0.578 1.00 0.00 C ATOM 101 C GLU A 10 10.152 1.189 0.975 1.00 0.00 C ATOM 102 O GLU A 10 10.495 2.084 0.203 1.00 0.00 O ATOM 103 CB GLU A 10 11.710 -0.762 0.810 1.00 0.00 C ATOM 104 CG GLU A 10 12.122 -0.766 2.272 1.00 0.00 C ATOM 105 CD GLU A 10 11.117 -1.475 3.159 1.00 0.00 C ATOM 106 OE1 GLU A 10 10.534 -2.484 2.707 1.00 0.00 O ATOM 107 OE2 GLU A 10 10.913 -1.024 4.305 1.00 0.00 O ATOM 0 H GLU A 10 10.601 -0.941 -1.385 1.00 0.00 H new ATOM 0 HA GLU A 10 9.600 -0.865 1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.814 -1.770 0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.394 -0.125 0.250 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.093 -1.250 2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.242 0.262 2.615 1.00 0.00 H new ATOM 114 N GLY A 11 9.659 1.429 2.187 1.00 0.00 N ATOM 115 CA GLY A 11 9.497 2.789 2.666 1.00 0.00 C ATOM 116 C GLY A 11 8.143 3.370 2.314 1.00 0.00 C ATOM 117 O GLY A 11 7.520 4.050 3.130 1.00 0.00 O ATOM 0 H GLY A 11 9.369 0.706 2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.627 2.808 3.748 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.280 3.417 2.240 1.00 0.00 H new ATOM 121 N TRP A 12 7.686 3.105 1.095 1.00 0.00 N ATOM 122 CA TRP A 12 6.396 3.609 0.636 1.00 0.00 C ATOM 123 C TRP A 12 5.250 2.865 1.312 1.00 0.00 C ATOM 124 O TRP A 12 5.203 1.636 1.299 1.00 0.00 O ATOM 125 CB TRP A 12 6.284 3.473 -0.883 1.00 0.00 C ATOM 126 CG TRP A 12 7.007 4.552 -1.631 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.319 4.545 -2.014 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.462 5.795 -2.084 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.620 5.710 -2.678 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.498 6.493 -2.735 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.198 6.386 -2.004 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.307 7.751 -3.301 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.010 7.635 -2.566 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.060 8.306 -3.208 1.00 0.00 C ATOM 0 H TRP A 12 8.189 2.544 0.407 1.00 0.00 H new ATOM 0 HA TRP A 12 6.328 4.663 0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.681 2.504 -1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.231 3.488 -1.165 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.016 3.743 -1.823 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.532 5.952 -3.066 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.383 5.876 -1.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.115 8.270 -3.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.038 8.102 -2.509 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.881 9.281 -3.638 1.00 0.00 H new ATOM 145 N GLU A 13 4.327 3.619 1.901 1.00 0.00 N ATOM 146 CA GLU A 13 3.180 3.029 2.583 1.00 0.00 C ATOM 147 C GLU A 13 1.871 3.532 1.981 1.00 0.00 C ATOM 148 O GLU A 13 1.828 4.596 1.365 1.00 0.00 O ATOM 149 CB GLU A 13 3.225 3.353 4.078 1.00 0.00 C ATOM 150 CG GLU A 13 2.440 2.375 4.937 1.00 0.00 C ATOM 151 CD GLU A 13 3.144 1.041 5.091 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.616 0.495 4.071 1.00 0.00 O ATOM 153 OE2 GLU A 13 3.224 0.542 6.234 1.00 0.00 O ATOM 0 H GLU A 13 4.351 4.639 1.920 1.00 0.00 H new ATOM 0 HA GLU A 13 3.228 1.948 2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.264 3.361 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.833 4.358 4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.277 2.812 5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.458 2.214 4.493 1.00 0.00 H new ATOM 160 N MET A 14 0.807 2.758 2.163 1.00 0.00 N ATOM 161 CA MET A 14 -0.503 3.125 1.639 1.00 0.00 C ATOM 162 C MET A 14 -1.465 3.470 2.772 1.00 0.00 C ATOM 163 O MET A 14 -1.575 2.732 3.752 1.00 0.00 O ATOM 164 CB MET A 14 -1.078 1.984 0.798 1.00 0.00 C ATOM 165 CG MET A 14 -2.380 2.340 0.099 1.00 0.00 C ATOM 166 SD MET A 14 -3.096 0.943 -0.789 1.00 0.00 S ATOM 167 CE MET A 14 -3.571 1.728 -2.328 1.00 0.00 C ATOM 0 H MET A 14 0.826 1.873 2.669 1.00 0.00 H new ATOM 0 HA MET A 14 -0.380 4.006 1.009 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.342 1.689 0.050 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.245 1.119 1.440 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.096 2.703 0.836 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.201 3.157 -0.600 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.030 0.990 -2.986 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.284 2.527 -2.124 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.688 2.145 -2.811 1.00 0.00 H new ATOM 177 N ARG A 15 -2.159 4.594 2.632 1.00 0.00 N ATOM 178 CA ARG A 15 -3.110 5.038 3.645 1.00 0.00 C ATOM 179 C ARG A 15 -4.126 6.007 3.049 1.00 0.00 C ATOM 180 O ARG A 15 -3.976 6.462 1.914 1.00 0.00 O ATOM 181 CB ARG A 15 -2.375 5.705 4.807 1.00 0.00 C ATOM 182 CG ARG A 15 -1.342 4.808 5.470 1.00 0.00 C ATOM 183 CD ARG A 15 -0.846 5.402 6.780 1.00 0.00 C ATOM 184 NE ARG A 15 -0.276 4.386 7.661 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.001 3.632 8.480 1.00 0.00 C ATOM 186 NH1 ARG A 15 -2.318 3.781 8.530 1.00 0.00 N ATOM 187 NH2 ARG A 15 -0.409 2.730 9.251 1.00 0.00 N ATOM 0 H ARG A 15 -2.081 5.215 1.826 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.643 4.162 4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.881 6.606 4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.104 6.019 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.777 3.826 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.500 4.660 4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.095 6.163 6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.672 5.900 7.288 1.00 0.00 H new ATOM 0 HE ARG A 15 0.734 4.248 7.647 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.776 4.475 7.939 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.873 3.201 9.159 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.604 2.615 9.216 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.966 2.152 9.880 1.00 0.00 H new ATOM 201 N PHE A 16 -5.163 6.318 3.820 1.00 0.00 N ATOM 202 CA PHE A 16 -6.206 7.232 3.368 1.00 0.00 C ATOM 203 C PHE A 16 -6.510 8.279 4.435 1.00 0.00 C ATOM 204 O PHE A 16 -6.571 7.971 5.625 1.00 0.00 O ATOM 205 CB PHE A 16 -7.478 6.455 3.022 1.00 0.00 C ATOM 206 CG PHE A 16 -7.368 5.662 1.751 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.650 4.477 1.720 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.985 6.099 0.590 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.548 3.745 0.552 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.886 5.370 -0.581 1.00 0.00 C ATOM 211 CZ PHE A 16 -7.167 4.192 -0.599 1.00 0.00 C ATOM 0 H PHE A 16 -5.304 5.950 4.761 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.846 7.743 2.475 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.716 5.779 3.843 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.309 7.155 2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.165 4.122 2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.550 7.020 0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.984 2.824 0.539 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.370 5.722 -1.480 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.088 3.620 -1.512 1.00 0.00 H new ATOM 221 N THR A 17 -6.700 9.522 3.999 1.00 0.00 N ATOM 222 CA THR A 17 -6.997 10.615 4.914 1.00 0.00 C ATOM 223 C THR A 17 -8.381 10.456 5.532 1.00 0.00 C ATOM 224 O THR A 17 -9.196 9.662 5.060 1.00 0.00 O ATOM 225 CB THR A 17 -6.918 11.980 4.203 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.054 12.153 3.350 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.641 12.090 3.385 1.00 0.00 C ATOM 0 H THR A 17 -6.653 9.795 3.017 1.00 0.00 H new ATOM 0 HA THR A 17 -6.245 10.580 5.702 1.00 0.00 H new ATOM 0 HB THR A 17 -6.912 12.762 4.962 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.998 13.023 2.903 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.607 13.062 2.892 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.778 11.986 4.042 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.621 11.301 2.633 1.00 0.00 H new ATOM 235 N VAL A 18 -8.643 11.217 6.591 1.00 0.00 N ATOM 236 CA VAL A 18 -9.931 11.161 7.272 1.00 0.00 C ATOM 237 C VAL A 18 -11.080 11.093 6.271 1.00 0.00 C ATOM 238 O VAL A 18 -12.080 10.414 6.504 1.00 0.00 O ATOM 239 CB VAL A 18 -10.134 12.382 8.189 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.968 13.673 7.403 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.501 12.326 8.856 1.00 0.00 C ATOM 0 H VAL A 18 -7.980 11.879 6.995 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.929 10.256 7.880 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.373 12.359 8.969 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.115 14.525 8.067 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.965 13.713 6.977 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.705 13.708 6.600 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.627 13.196 9.500 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.279 12.324 8.092 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.577 11.418 9.454 1.00 0.00 H new ATOM 251 N ASP A 19 -10.930 11.802 5.159 1.00 0.00 N ATOM 252 CA ASP A 19 -11.954 11.822 4.121 1.00 0.00 C ATOM 253 C ASP A 19 -11.971 10.506 3.350 1.00 0.00 C ATOM 254 O ASP A 19 -13.030 10.021 2.954 1.00 0.00 O ATOM 255 CB ASP A 19 -11.714 12.988 3.160 1.00 0.00 C ATOM 256 CG ASP A 19 -13.001 13.517 2.558 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.909 12.703 2.291 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.100 14.745 2.354 1.00 0.00 O ATOM 0 H ASP A 19 -10.109 12.371 4.952 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.923 11.953 4.603 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.207 13.794 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.048 12.664 2.360 1.00 0.00 H new ATOM 263 N GLY A 20 -10.790 9.934 3.138 1.00 0.00 N ATOM 264 CA GLY A 20 -10.693 8.679 2.414 1.00 0.00 C ATOM 265 C GLY A 20 -10.043 8.845 1.054 1.00 0.00 C ATOM 266 O GLY A 20 -10.495 8.262 0.068 1.00 0.00 O ATOM 0 H GLY A 20 -9.899 10.317 3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.117 7.966 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.690 8.257 2.288 1.00 0.00 H new ATOM 270 N ILE A 21 -8.981 9.641 1.000 1.00 0.00 N ATOM 271 CA ILE A 21 -8.269 9.882 -0.249 1.00 0.00 C ATOM 272 C ILE A 21 -7.072 8.946 -0.388 1.00 0.00 C ATOM 273 O ILE A 21 -6.318 8.718 0.557 1.00 0.00 O ATOM 274 CB ILE A 21 -7.782 11.339 -0.348 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.968 12.303 -0.270 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.004 11.551 -1.638 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.860 12.263 -1.492 1.00 0.00 C ATOM 0 H ILE A 21 -8.594 10.130 1.807 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.975 9.689 -1.057 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.117 11.542 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.562 12.064 0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.593 13.318 -0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.666 12.586 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.140 10.886 -1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.647 11.333 -2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.679 12.971 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.280 12.531 -2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.264 11.258 -1.615 1.00 0.00 H new ATOM 289 N PRO A 22 -6.892 8.394 -1.597 1.00 0.00 N ATOM 290 CA PRO A 22 -5.786 7.477 -1.890 1.00 0.00 C ATOM 291 C PRO A 22 -4.434 8.183 -1.902 1.00 0.00 C ATOM 292 O PRO A 22 -4.078 8.843 -2.878 1.00 0.00 O ATOM 293 CB PRO A 22 -6.125 6.948 -3.286 1.00 0.00 C ATOM 294 CG PRO A 22 -6.969 8.010 -3.899 1.00 0.00 C ATOM 295 CD PRO A 22 -7.751 8.622 -2.770 1.00 0.00 C ATOM 0 HA PRO A 22 -5.692 6.697 -1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.223 6.772 -3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.660 6.000 -3.231 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.353 8.758 -4.398 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.635 7.592 -4.653 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.931 9.684 -2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.725 8.148 -2.653 1.00 0.00 H new ATOM 303 N TYR A 23 -3.687 8.038 -0.813 1.00 0.00 N ATOM 304 CA TYR A 23 -2.375 8.665 -0.698 1.00 0.00 C ATOM 305 C TYR A 23 -1.363 7.700 -0.085 1.00 0.00 C ATOM 306 O TYR A 23 -1.734 6.733 0.581 1.00 0.00 O ATOM 307 CB TYR A 23 -2.466 9.934 0.150 1.00 0.00 C ATOM 308 CG TYR A 23 -2.372 9.677 1.637 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.419 9.079 2.326 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.235 10.032 2.353 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.338 8.843 3.685 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.144 9.799 3.711 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.199 9.205 4.373 1.00 0.00 C ATOM 314 OH TYR A 23 -2.113 8.970 5.726 1.00 0.00 O ATOM 0 H TYR A 23 -3.967 7.492 0.002 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.037 8.930 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.667 10.615 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.409 10.437 -0.064 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.312 8.793 1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.408 10.498 1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.162 8.378 4.205 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.252 10.080 4.252 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.246 9.283 6.058 1.00 0.00 H new ATOM 324 N PHE A 24 -0.083 7.973 -0.313 1.00 0.00 N ATOM 325 CA PHE A 24 0.984 7.131 0.216 1.00 0.00 C ATOM 326 C PHE A 24 1.930 7.942 1.096 1.00 0.00 C ATOM 327 O PHE A 24 2.087 9.150 0.911 1.00 0.00 O ATOM 328 CB PHE A 24 1.763 6.481 -0.928 1.00 0.00 C ATOM 329 CG PHE A 24 0.886 5.806 -1.943 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.482 4.493 -1.765 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.466 6.484 -3.076 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.325 3.868 -2.698 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.341 5.866 -4.011 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.737 4.556 -3.822 1.00 0.00 C ATOM 0 H PHE A 24 0.241 8.770 -0.860 1.00 0.00 H new ATOM 0 HA PHE A 24 0.529 6.350 0.826 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.363 7.242 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.457 5.749 -0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.801 3.951 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.773 7.508 -3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.632 2.844 -2.548 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.662 6.406 -4.889 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.368 4.071 -4.552 1.00 0.00 H new ATOM 344 N VAL A 25 2.561 7.270 2.054 1.00 0.00 N ATOM 345 CA VAL A 25 3.492 7.926 2.962 1.00 0.00 C ATOM 346 C VAL A 25 4.861 7.255 2.926 1.00 0.00 C ATOM 347 O VAL A 25 4.969 6.035 3.044 1.00 0.00 O ATOM 348 CB VAL A 25 2.967 7.916 4.411 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.947 8.617 5.339 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.593 8.565 4.483 1.00 0.00 C ATOM 0 H VAL A 25 2.443 6.271 2.221 1.00 0.00 H new ATOM 0 HA VAL A 25 3.587 8.958 2.625 1.00 0.00 H new ATOM 0 HB VAL A 25 2.872 6.881 4.738 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.559 8.600 6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.908 8.104 5.308 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.077 9.650 5.017 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.237 8.550 5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.659 9.597 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.897 8.014 3.850 1.00 0.00 H new ATOM 360 N ASP A 26 5.904 8.060 2.759 1.00 0.00 N ATOM 361 CA ASP A 26 7.268 7.545 2.708 1.00 0.00 C ATOM 362 C ASP A 26 7.952 7.682 4.065 1.00 0.00 C ATOM 363 O ASP A 26 8.022 8.774 4.628 1.00 0.00 O ATOM 364 CB ASP A 26 8.075 8.283 1.639 1.00 0.00 C ATOM 365 CG ASP A 26 9.155 7.413 1.027 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.837 6.692 1.784 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.317 7.453 -0.211 1.00 0.00 O ATOM 0 H ASP A 26 5.832 9.072 2.657 1.00 0.00 H new ATOM 0 HA ASP A 26 7.221 6.487 2.450 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.402 8.629 0.854 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.532 9.169 2.080 1.00 0.00 H new ATOM 372 N HIS A 27 8.454 6.566 4.584 1.00 0.00 N ATOM 373 CA HIS A 27 9.133 6.562 5.875 1.00 0.00 C ATOM 374 C HIS A 27 10.582 7.016 5.729 1.00 0.00 C ATOM 375 O HIS A 27 11.093 7.766 6.558 1.00 0.00 O ATOM 376 CB HIS A 27 9.084 5.165 6.496 1.00 0.00 C ATOM 377 CG HIS A 27 7.731 4.787 7.014 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.250 5.204 8.238 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.754 4.027 6.468 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.037 4.716 8.421 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.712 3.998 7.361 1.00 0.00 N ATOM 0 H HIS A 27 8.404 5.654 4.131 1.00 0.00 H new ATOM 0 HA HIS A 27 8.616 7.262 6.531 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.396 4.434 5.750 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.804 5.114 7.313 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.788 3.534 5.507 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.416 4.877 9.290 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.830 3.503 7.228 1.00 0.00 H new ATOM 389 N ASN A 28 11.237 6.554 4.668 1.00 0.00 N ATOM 390 CA ASN A 28 12.628 6.912 4.415 1.00 0.00 C ATOM 391 C ASN A 28 12.739 8.357 3.935 1.00 0.00 C ATOM 392 O ASN A 28 13.526 9.139 4.468 1.00 0.00 O ATOM 393 CB ASN A 28 13.238 5.970 3.375 1.00 0.00 C ATOM 394 CG ASN A 28 13.539 4.597 3.946 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.682 4.291 4.286 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.511 3.763 4.053 1.00 0.00 N ATOM 0 H ASN A 28 10.827 5.932 3.971 1.00 0.00 H new ATOM 0 HA ASN A 28 13.178 6.815 5.351 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.552 5.869 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.157 6.408 2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.652 2.826 4.430 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.581 4.060 3.758 1.00 0.00 H new ATOM 403 N ARG A 29 11.947 8.701 2.925 1.00 0.00 N ATOM 404 CA ARG A 29 11.956 10.051 2.373 1.00 0.00 C ATOM 405 C ARG A 29 11.195 11.014 3.279 1.00 0.00 C ATOM 406 O ARG A 29 11.429 12.223 3.251 1.00 0.00 O ATOM 407 CB ARG A 29 11.339 10.056 0.973 1.00 0.00 C ATOM 408 CG ARG A 29 12.349 9.817 -0.137 1.00 0.00 C ATOM 409 CD ARG A 29 13.261 11.018 -0.330 1.00 0.00 C ATOM 410 NE ARG A 29 14.498 10.661 -1.018 1.00 0.00 N ATOM 411 CZ ARG A 29 15.551 10.127 -0.410 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.516 9.889 0.895 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.641 9.828 -1.105 1.00 0.00 N ATOM 0 H ARG A 29 11.291 8.064 2.472 1.00 0.00 H new ATOM 0 HA ARG A 29 12.992 10.383 2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.567 9.288 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.847 11.014 0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.949 8.938 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.824 9.604 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.736 11.783 -0.902 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.499 11.452 0.641 1.00 0.00 H new ATOM 0 HE ARG A 29 14.557 10.831 -2.022 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.679 10.116 1.433 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.326 9.479 1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.671 10.008 -2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.449 9.418 -0.636 1.00 0.00 H new ATOM 427 N ARG A 30 10.285 10.471 4.081 1.00 0.00 N ATOM 428 CA ARG A 30 9.489 11.282 4.994 1.00 0.00 C ATOM 429 C ARG A 30 8.665 12.313 4.227 1.00 0.00 C ATOM 430 O ARG A 30 8.545 13.465 4.645 1.00 0.00 O ATOM 431 CB ARG A 30 10.395 11.989 6.004 1.00 0.00 C ATOM 432 CG ARG A 30 10.889 11.081 7.119 1.00 0.00 C ATOM 433 CD ARG A 30 11.733 11.845 8.127 1.00 0.00 C ATOM 434 NE ARG A 30 13.104 12.034 7.660 1.00 0.00 N ATOM 435 CZ ARG A 30 14.065 12.572 8.403 1.00 0.00 C ATOM 436 NH1 ARG A 30 13.805 12.972 9.640 1.00 0.00 N ATOM 437 NH2 ARG A 30 15.288 12.712 7.908 1.00 0.00 N ATOM 0 H ARG A 30 10.081 9.472 4.117 1.00 0.00 H new ATOM 0 HA ARG A 30 8.807 10.620 5.528 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.254 12.406 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.852 12.826 6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.037 10.628 7.625 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.476 10.267 6.694 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.278 12.817 8.319 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.744 11.306 9.074 1.00 0.00 H new ATOM 0 HE ARG A 30 13.336 11.737 6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.866 12.867 10.023 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.544 13.385 10.209 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.491 12.406 6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.025 13.125 8.479 1.00 0.00 H new ATOM 451 N THR A 31 8.096 11.889 3.102 1.00 0.00 N ATOM 452 CA THR A 31 7.284 12.774 2.276 1.00 0.00 C ATOM 453 C THR A 31 5.948 12.128 1.928 1.00 0.00 C ATOM 454 O THR A 31 5.808 10.906 1.966 1.00 0.00 O ATOM 455 CB THR A 31 8.014 13.153 0.974 1.00 0.00 C ATOM 456 OG1 THR A 31 7.174 13.986 0.166 1.00 0.00 O ATOM 457 CG2 THR A 31 8.405 11.910 0.191 1.00 0.00 C ATOM 0 H THR A 31 8.183 10.938 2.743 1.00 0.00 H new ATOM 0 HA THR A 31 7.106 13.677 2.860 1.00 0.00 H new ATOM 0 HB THR A 31 8.921 13.697 1.238 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.646 14.224 -0.659 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.919 12.203 -0.724 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.067 11.292 0.797 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.509 11.343 -0.062 1.00 0.00 H new ATOM 465 N THR A 32 4.966 12.957 1.586 1.00 0.00 N ATOM 466 CA THR A 32 3.641 12.466 1.231 1.00 0.00 C ATOM 467 C THR A 32 3.204 12.999 -0.129 1.00 0.00 C ATOM 468 O THR A 32 3.332 14.191 -0.412 1.00 0.00 O ATOM 469 CB THR A 32 2.592 12.865 2.286 1.00 0.00 C ATOM 470 OG1 THR A 32 2.723 14.256 2.605 1.00 0.00 O ATOM 471 CG2 THR A 32 2.752 12.032 3.549 1.00 0.00 C ATOM 0 H THR A 32 5.064 13.972 1.548 1.00 0.00 H new ATOM 0 HA THR A 32 3.708 11.379 1.189 1.00 0.00 H new ATOM 0 HB THR A 32 1.601 12.680 1.871 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.052 14.503 3.275 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.001 12.331 4.280 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.623 10.977 3.308 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.747 12.190 3.966 1.00 0.00 H new ATOM 479 N THR A 33 2.688 12.108 -0.970 1.00 0.00 N ATOM 480 CA THR A 33 2.232 12.489 -2.301 1.00 0.00 C ATOM 481 C THR A 33 1.111 11.574 -2.782 1.00 0.00 C ATOM 482 O THR A 33 1.039 10.407 -2.394 1.00 0.00 O ATOM 483 CB THR A 33 3.384 12.450 -3.322 1.00 0.00 C ATOM 484 OG1 THR A 33 2.919 12.886 -4.605 1.00 0.00 O ATOM 485 CG2 THR A 33 3.956 11.045 -3.438 1.00 0.00 C ATOM 0 H THR A 33 2.576 11.118 -0.753 1.00 0.00 H new ATOM 0 HA THR A 33 1.857 13.510 -2.226 1.00 0.00 H new ATOM 0 HB THR A 33 4.170 13.120 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.659 12.860 -5.247 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.768 11.042 -4.165 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.336 10.726 -2.468 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.174 10.360 -3.765 1.00 0.00 H new ATOM 493 N TYR A 34 0.237 12.109 -3.627 1.00 0.00 N ATOM 494 CA TYR A 34 -0.882 11.340 -4.159 1.00 0.00 C ATOM 495 C TYR A 34 -0.425 10.427 -5.293 1.00 0.00 C ATOM 496 O TYR A 34 -0.913 9.306 -5.437 1.00 0.00 O ATOM 497 CB TYR A 34 -1.981 12.279 -4.657 1.00 0.00 C ATOM 498 CG TYR A 34 -2.653 13.065 -3.553 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.230 12.420 -2.466 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.708 14.453 -3.597 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.846 13.134 -1.457 1.00 0.00 C ATOM 502 CE2 TYR A 34 -3.318 15.175 -2.590 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.887 14.512 -1.523 1.00 0.00 C ATOM 504 OH TYR A 34 -4.497 15.227 -0.517 1.00 0.00 O ATOM 0 H TYR A 34 0.282 13.073 -3.959 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.279 10.720 -3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.553 12.975 -5.378 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.734 11.695 -5.186 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.196 11.342 -2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.266 14.976 -4.433 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.293 12.617 -0.621 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.349 16.253 -2.638 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.438 16.185 -0.715 1.00 0.00 H new ATOM 514 N ILE A 35 0.515 10.915 -6.095 1.00 0.00 N ATOM 515 CA ILE A 35 1.040 10.143 -7.215 1.00 0.00 C ATOM 516 C ILE A 35 1.868 8.960 -6.726 1.00 0.00 C ATOM 517 O ILE A 35 2.802 9.124 -5.941 1.00 0.00 O ATOM 518 CB ILE A 35 1.906 11.015 -8.142 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.087 12.185 -8.692 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.474 10.178 -9.279 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.776 12.931 -9.812 1.00 0.00 C ATOM 0 H ILE A 35 0.929 11.841 -5.990 1.00 0.00 H new ATOM 0 HA ILE A 35 0.181 9.774 -7.776 1.00 0.00 H new ATOM 0 HB ILE A 35 2.737 11.419 -7.564 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.129 11.810 -9.052 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.873 12.881 -7.881 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.084 10.809 -9.926 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.089 9.377 -8.869 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.657 9.748 -9.858 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.138 13.746 -10.153 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.721 13.336 -9.452 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.966 12.249 -10.641 1.00 0.00 H new ATOM 533 N ASP A 36 1.521 7.768 -7.197 1.00 0.00 N ATOM 534 CA ASP A 36 2.235 6.556 -6.812 1.00 0.00 C ATOM 535 C ASP A 36 3.508 6.389 -7.635 1.00 0.00 C ATOM 536 O ASP A 36 3.543 6.670 -8.834 1.00 0.00 O ATOM 537 CB ASP A 36 1.336 5.331 -6.987 1.00 0.00 C ATOM 538 CG ASP A 36 1.663 4.227 -6.001 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.684 4.507 -4.784 1.00 0.00 O ATOM 540 OD2 ASP A 36 1.897 3.084 -6.445 1.00 0.00 O ATOM 0 H ASP A 36 0.749 7.615 -7.846 1.00 0.00 H new ATOM 0 HA ASP A 36 2.513 6.647 -5.762 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.294 5.628 -6.863 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.440 4.950 -8.003 1.00 0.00 H new