USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 238 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 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -110:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.372 -6.982 0.693 1.00 0.00 N ATOM 67 CA LEU A 8 -3.914 -6.941 0.730 1.00 0.00 C ATOM 68 C LEU A 8 -3.351 -8.211 1.364 1.00 0.00 C ATOM 69 O LEU A 8 -4.028 -8.911 2.118 1.00 0.00 O ATOM 70 CB LEU A 8 -3.437 -5.714 1.507 1.00 0.00 C ATOM 71 CG LEU A 8 -3.487 -4.383 0.758 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.200 -3.227 1.703 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.502 -4.385 -0.401 1.00 0.00 C ATOM 0 HA LEU A 8 -3.550 -6.876 -0.295 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.042 -5.623 2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.410 -5.889 1.828 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.491 -4.254 0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.240 -2.288 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.946 -3.213 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.208 -3.350 2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.552 -3.429 -0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.492 -4.538 -0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.755 -5.189 -1.092 1.00 0.00 H new ATOM 85 N PRO A 9 -2.082 -8.513 1.056 1.00 0.00 N ATOM 86 CA PRO A 9 -1.398 -9.697 1.587 1.00 0.00 C ATOM 87 C PRO A 9 -1.109 -9.578 3.078 1.00 0.00 C ATOM 88 O PRO A 9 -1.251 -8.514 3.680 1.00 0.00 O ATOM 89 CB PRO A 9 -0.090 -9.739 0.789 1.00 0.00 C ATOM 90 CG PRO A 9 0.146 -8.327 0.377 1.00 0.00 C ATOM 91 CD PRO A 9 -1.215 -7.723 0.164 1.00 0.00 C ATOM 0 HA PRO A 9 -2.004 -10.598 1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.732 -10.117 1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.175 -10.395 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.698 -7.784 1.144 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.740 -8.281 -0.536 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.230 -6.664 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.531 -7.801 -0.876 1.00 0.00 H new ATOM 99 N PRO A 10 -0.694 -10.696 3.692 1.00 0.00 N ATOM 100 CA PRO A 10 -0.376 -10.743 5.122 1.00 0.00 C ATOM 101 C PRO A 10 0.894 -9.970 5.459 1.00 0.00 C ATOM 102 O PRO A 10 1.984 -10.325 5.014 1.00 0.00 O ATOM 103 CB PRO A 10 -0.182 -12.237 5.393 1.00 0.00 C ATOM 104 CG PRO A 10 0.217 -12.812 4.078 1.00 0.00 C ATOM 105 CD PRO A 10 -0.504 -12.001 3.037 1.00 0.00 C ATOM 0 HA PRO A 10 -1.156 -10.284 5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.586 -12.406 6.148 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.099 -12.695 5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.297 -12.755 3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.058 -13.865 4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.081 -11.910 2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.456 -12.455 2.762 1.00 0.00 H new ATOM 113 N GLY A 11 0.746 -8.911 6.249 1.00 0.00 N ATOM 114 CA GLY A 11 1.890 -8.105 6.633 1.00 0.00 C ATOM 115 C GLY A 11 1.801 -6.686 6.107 1.00 0.00 C ATOM 116 O GLY A 11 2.503 -5.795 6.584 1.00 0.00 O ATOM 0 H GLY A 11 -0.146 -8.597 6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.966 -8.082 7.720 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.801 -8.572 6.259 1.00 0.00 H new ATOM 120 N TRP A 12 0.936 -6.476 5.120 1.00 0.00 N ATOM 121 CA TRP A 12 0.761 -5.155 4.527 1.00 0.00 C ATOM 122 C TRP A 12 -0.490 -4.475 5.074 1.00 0.00 C ATOM 123 O TRP A 12 -1.509 -5.124 5.303 1.00 0.00 O ATOM 124 CB TRP A 12 0.672 -5.264 3.004 1.00 0.00 C ATOM 125 CG TRP A 12 2.005 -5.182 2.325 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.744 -6.224 1.842 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.757 -3.994 2.054 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.911 -5.755 1.287 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.942 -4.390 1.403 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.544 -2.635 2.295 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.908 -3.475 0.996 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.504 -1.727 1.890 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.674 -2.150 1.245 1.00 0.00 C ATOM 0 H TRP A 12 0.346 -7.203 4.714 1.00 0.00 H new ATOM 0 HA TRP A 12 1.627 -4.548 4.790 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.196 -6.209 2.742 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.030 -4.468 2.627 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.454 -7.263 1.889 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.636 -6.330 0.858 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.644 -2.299 2.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.811 -3.799 0.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.350 -0.674 2.074 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.405 -1.416 0.939 1.00 0.00 H new ATOM 144 N GLU A 13 -0.404 -3.164 5.282 1.00 0.00 N ATOM 145 CA GLU A 13 -1.530 -2.398 5.802 1.00 0.00 C ATOM 146 C GLU A 13 -2.132 -1.510 4.717 1.00 0.00 C ATOM 147 O GLU A 13 -1.642 -1.475 3.588 1.00 0.00 O ATOM 148 CB GLU A 13 -1.086 -1.542 6.989 1.00 0.00 C ATOM 149 CG GLU A 13 -2.115 -1.469 8.105 1.00 0.00 C ATOM 150 CD GLU A 13 -1.911 -2.542 9.157 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.585 -3.687 8.781 1.00 0.00 O ATOM 152 OE2 GLU A 13 -2.076 -2.236 10.357 1.00 0.00 O ATOM 0 H GLU A 13 0.433 -2.611 5.098 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.293 -3.102 6.135 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.156 -1.945 7.389 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.871 -0.533 6.638 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.064 -0.488 8.577 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.114 -1.567 7.680 1.00 0.00 H new ATOM 159 N GLN A 14 -3.197 -0.799 5.068 1.00 0.00 N ATOM 160 CA GLN A 14 -3.868 0.089 4.123 1.00 0.00 C ATOM 161 C GLN A 14 -4.252 1.404 4.791 1.00 0.00 C ATOM 162 O GLN A 14 -5.177 1.452 5.603 1.00 0.00 O ATOM 163 CB GLN A 14 -5.113 -0.591 3.549 1.00 0.00 C ATOM 164 CG GLN A 14 -5.854 0.259 2.530 1.00 0.00 C ATOM 165 CD GLN A 14 -7.318 -0.113 2.413 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.721 -1.220 2.775 1.00 0.00 O ATOM 167 NE2 GLN A 14 -8.126 0.811 1.908 1.00 0.00 N ATOM 0 H GLN A 14 -3.615 -0.819 5.998 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.175 0.306 3.310 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.821 -1.531 3.082 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.791 -0.838 4.366 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.771 1.309 2.810 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.377 0.150 1.556 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.751 1.715 1.621 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -9.122 0.617 1.807 1.00 0.00 H new ATOM 176 N ARG A 15 -3.539 2.470 4.442 1.00 0.00 N ATOM 177 CA ARG A 15 -3.805 3.786 5.011 1.00 0.00 C ATOM 178 C ARG A 15 -4.158 4.789 3.915 1.00 0.00 C ATOM 179 O ARG A 15 -4.119 4.467 2.728 1.00 0.00 O ATOM 180 CB ARG A 15 -2.590 4.282 5.797 1.00 0.00 C ATOM 181 CG ARG A 15 -2.354 3.526 7.095 1.00 0.00 C ATOM 182 CD ARG A 15 -1.724 4.418 8.152 1.00 0.00 C ATOM 183 NE ARG A 15 -2.532 5.603 8.421 1.00 0.00 N ATOM 184 CZ ARG A 15 -3.630 5.589 9.167 1.00 0.00 C ATOM 185 NH1 ARG A 15 -4.048 4.457 9.717 1.00 0.00 N ATOM 186 NH2 ARG A 15 -4.312 6.709 9.367 1.00 0.00 N ATOM 0 H ARG A 15 -2.773 2.448 3.768 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.655 3.696 5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.703 4.196 5.170 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.721 5.341 6.022 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.301 3.133 7.466 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.706 2.670 6.906 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.594 3.851 9.074 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.731 4.724 7.823 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.237 6.490 8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.525 3.594 9.567 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.892 4.449 10.290 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.993 7.582 8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.156 6.697 9.940 1.00 0.00 H new ATOM 200 N VAL A 16 -4.508 6.004 4.324 1.00 0.00 N ATOM 201 CA VAL A 16 -4.867 7.054 3.378 1.00 0.00 C ATOM 202 C VAL A 16 -4.389 8.418 3.862 1.00 0.00 C ATOM 203 O VAL A 16 -4.894 8.950 4.850 1.00 0.00 O ATOM 204 CB VAL A 16 -6.391 7.108 3.153 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.748 8.227 2.185 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.900 5.768 2.643 1.00 0.00 C ATOM 0 H VAL A 16 -4.551 6.286 5.303 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.374 6.813 2.436 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.876 7.317 4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.828 8.250 2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.417 9.181 2.594 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.255 8.052 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.978 5.823 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.410 5.528 1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.677 4.992 3.375 1.00 0.00 H new ATOM 216 N ASP A 17 -3.411 8.979 3.160 1.00 0.00 N ATOM 217 CA ASP A 17 -2.863 10.283 3.517 1.00 0.00 C ATOM 218 C ASP A 17 -3.961 11.342 3.551 1.00 0.00 C ATOM 219 O ASP A 17 -5.117 11.061 3.234 1.00 0.00 O ATOM 220 CB ASP A 17 -1.774 10.692 2.525 1.00 0.00 C ATOM 221 CG ASP A 17 -0.742 11.612 3.146 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.791 11.816 4.378 1.00 0.00 O ATOM 223 OD2 ASP A 17 0.115 12.131 2.400 1.00 0.00 O ATOM 0 H ASP A 17 -2.981 8.551 2.340 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.426 10.206 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.278 9.799 2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.233 11.190 1.671 1.00 0.00 H new ATOM 228 N GLN A 18 -3.591 12.558 3.937 1.00 0.00 N ATOM 229 CA GLN A 18 -4.544 13.659 4.013 1.00 0.00 C ATOM 230 C GLN A 18 -4.906 14.164 2.620 1.00 0.00 C ATOM 231 O GLN A 18 -5.790 15.006 2.463 1.00 0.00 O ATOM 232 CB GLN A 18 -3.970 14.803 4.850 1.00 0.00 C ATOM 233 CG GLN A 18 -2.857 15.568 4.150 1.00 0.00 C ATOM 234 CD GLN A 18 -2.242 16.639 5.031 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.952 17.428 5.654 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.916 16.671 5.087 1.00 0.00 N ATOM 0 H GLN A 18 -2.638 12.806 4.202 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.450 13.288 4.492 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.773 15.496 5.103 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.589 14.400 5.788 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.081 14.869 3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.252 16.030 3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.367 15.997 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.447 17.369 5.663 1.00 0.00 H new ATOM 245 N HIS A 19 -4.216 13.642 1.610 1.00 0.00 N ATOM 246 CA HIS A 19 -4.466 14.040 0.228 1.00 0.00 C ATOM 247 C HIS A 19 -5.527 13.149 -0.410 1.00 0.00 C ATOM 248 O HIS A 19 -6.148 13.522 -1.405 1.00 0.00 O ATOM 249 CB HIS A 19 -3.172 13.974 -0.584 1.00 0.00 C ATOM 250 CG HIS A 19 -2.198 15.062 -0.249 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.474 16.400 -0.432 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.948 15.002 0.264 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.432 17.117 -0.049 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.493 16.293 0.378 1.00 0.00 N ATOM 0 H HIS A 19 -3.481 12.944 1.722 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.833 15.066 0.231 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.696 13.008 -0.416 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.415 14.030 -1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.408 14.106 0.534 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.361 18.194 -0.080 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.422 16.570 0.735 1.00 0.00 H new ATOM 262 N GLY A 20 -5.730 11.969 0.168 1.00 0.00 N ATOM 263 CA GLY A 20 -6.717 11.044 -0.359 1.00 0.00 C ATOM 264 C GLY A 20 -6.087 9.911 -1.143 1.00 0.00 C ATOM 265 O GLY A 20 -6.790 9.087 -1.730 1.00 0.00 O ATOM 0 H GLY A 20 -5.229 11.637 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.301 10.632 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.411 11.585 -1.002 1.00 0.00 H new ATOM 269 N ARG A 21 -4.758 9.868 -1.157 1.00 0.00 N ATOM 270 CA ARG A 21 -4.034 8.829 -1.878 1.00 0.00 C ATOM 271 C ARG A 21 -3.755 7.633 -0.973 1.00 0.00 C ATOM 272 O ARG A 21 -2.891 7.692 -0.098 1.00 0.00 O ATOM 273 CB ARG A 21 -2.719 9.384 -2.430 1.00 0.00 C ATOM 274 CG ARG A 21 -2.905 10.365 -3.576 1.00 0.00 C ATOM 275 CD ARG A 21 -1.665 10.439 -4.452 1.00 0.00 C ATOM 276 NE ARG A 21 -1.624 11.667 -5.241 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.526 12.125 -5.831 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.616 11.459 -5.725 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.569 13.251 -6.532 1.00 0.00 N ATOM 0 H ARG A 21 -4.161 10.542 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.657 8.496 -2.708 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.176 9.878 -1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.099 8.555 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.761 10.063 -4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.130 11.354 -3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.775 10.381 -3.826 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.641 9.578 -5.120 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.486 12.202 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.653 10.592 -5.189 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.457 11.814 -6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.446 13.765 -6.618 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.275 13.602 -6.985 1.00 0.00 H new ATOM 293 N VAL A 22 -4.492 6.548 -1.190 1.00 0.00 N ATOM 294 CA VAL A 22 -4.323 5.337 -0.395 1.00 0.00 C ATOM 295 C VAL A 22 -2.917 4.771 -0.549 1.00 0.00 C ATOM 296 O VAL A 22 -2.388 4.687 -1.658 1.00 0.00 O ATOM 297 CB VAL A 22 -5.347 4.258 -0.794 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.195 3.026 0.087 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.762 4.810 -0.710 1.00 0.00 C ATOM 0 H VAL A 22 -5.212 6.483 -1.910 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.486 5.615 0.646 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.156 3.964 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.927 2.274 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.190 2.619 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.359 3.301 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.473 4.034 -0.995 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.967 5.132 0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.862 5.660 -1.385 1.00 0.00 H new ATOM 309 N TYR A 23 -2.317 4.382 0.569 1.00 0.00 N ATOM 310 CA TYR A 23 -0.970 3.823 0.559 1.00 0.00 C ATOM 311 C TYR A 23 -0.835 2.707 1.591 1.00 0.00 C ATOM 312 O TYR A 23 -1.332 2.819 2.713 1.00 0.00 O ATOM 313 CB TYR A 23 0.061 4.918 0.839 1.00 0.00 C ATOM 314 CG TYR A 23 -0.001 5.464 2.248 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.658 4.825 3.290 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.720 6.616 2.536 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.604 5.318 4.579 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.778 7.119 3.823 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.116 6.466 4.841 1.00 0.00 C ATOM 320 OH TYR A 23 -0.173 6.962 6.123 1.00 0.00 O ATOM 0 H TYR A 23 -2.741 4.443 1.494 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.786 3.403 -0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.059 4.520 0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.090 5.736 0.135 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.223 3.927 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.243 7.128 1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.122 4.808 5.378 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.339 8.019 4.030 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.719 7.775 6.135 1.00 0.00 H new ATOM 330 N TYR A 24 -0.158 1.633 1.205 1.00 0.00 N ATOM 331 CA TYR A 24 0.043 0.494 2.095 1.00 0.00 C ATOM 332 C TYR A 24 1.333 0.648 2.893 1.00 0.00 C ATOM 333 O TYR A 24 2.269 1.320 2.460 1.00 0.00 O ATOM 334 CB TYR A 24 0.079 -0.807 1.292 1.00 0.00 C ATOM 335 CG TYR A 24 -1.021 -0.913 0.261 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.288 -0.402 0.513 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.794 -1.524 -0.966 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.297 -0.497 -0.425 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.796 -1.622 -1.911 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.047 -1.108 -1.637 1.00 0.00 C ATOM 341 OH TYR A 24 -4.048 -1.205 -2.575 1.00 0.00 O ATOM 0 H TYR A 24 0.262 1.526 0.282 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.793 0.459 2.794 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.044 -0.888 0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.004 -1.650 1.979 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.487 0.078 1.460 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.183 -1.929 -1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.276 -0.095 -0.211 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.602 -2.099 -2.860 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.661 -0.446 -2.479 1.00 0.00 H new ATOM 351 N VAL A 25 1.375 0.020 4.064 1.00 0.00 N ATOM 352 CA VAL A 25 2.550 0.084 4.925 1.00 0.00 C ATOM 353 C VAL A 25 2.951 -1.305 5.412 1.00 0.00 C ATOM 354 O VAL A 25 2.167 -1.995 6.062 1.00 0.00 O ATOM 355 CB VAL A 25 2.304 0.993 6.144 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.603 1.244 6.894 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.666 2.303 5.710 1.00 0.00 C ATOM 0 H VAL A 25 0.608 -0.539 4.438 1.00 0.00 H new ATOM 0 HA VAL A 25 3.359 0.503 4.326 1.00 0.00 H new ATOM 0 HB VAL A 25 1.615 0.487 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.409 1.888 7.752 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.014 0.295 7.238 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.318 1.729 6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.499 2.933 6.583 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.328 2.817 5.013 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.713 2.099 5.222 1.00 0.00 H new ATOM 367 N ASP A 26 4.177 -1.706 5.094 1.00 0.00 N ATOM 368 CA ASP A 26 4.684 -3.010 5.500 1.00 0.00 C ATOM 369 C ASP A 26 5.323 -2.939 6.884 1.00 0.00 C ATOM 370 O ASP A 26 6.273 -2.185 7.101 1.00 0.00 O ATOM 371 CB ASP A 26 5.700 -3.527 4.481 1.00 0.00 C ATOM 372 CG ASP A 26 5.718 -5.040 4.396 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.648 -5.657 4.579 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.802 -5.609 4.147 1.00 0.00 O ATOM 0 H ASP A 26 4.838 -1.146 4.556 1.00 0.00 H new ATOM 0 HA ASP A 26 3.842 -3.701 5.544 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.468 -3.114 3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.694 -3.170 4.750 1.00 0.00 H new ATOM 379 N HIS A 27 4.796 -3.726 7.815 1.00 0.00 N ATOM 380 CA HIS A 27 5.315 -3.752 9.179 1.00 0.00 C ATOM 381 C HIS A 27 6.568 -4.617 9.266 1.00 0.00 C ATOM 382 O HIS A 27 7.242 -4.647 10.296 1.00 0.00 O ATOM 383 CB HIS A 27 4.250 -4.276 10.143 1.00 0.00 C ATOM 384 CG HIS A 27 3.098 -3.338 10.331 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.204 -2.144 11.014 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.811 -3.422 9.921 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.032 -1.536 11.017 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.169 -2.290 10.359 1.00 0.00 N ATOM 0 H HIS A 27 4.010 -4.355 7.651 1.00 0.00 H new ATOM 0 HA HIS A 27 5.578 -2.733 9.461 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.874 -5.230 9.773 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.712 -4.470 11.111 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.055 -1.787 11.449 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.371 -4.229 9.355 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.815 -0.584 11.479 1.00 0.00 H new ATOM 396 N VAL A 28 6.875 -5.319 8.180 1.00 0.00 N ATOM 397 CA VAL A 28 8.047 -6.185 8.135 1.00 0.00 C ATOM 398 C VAL A 28 9.187 -5.526 7.367 1.00 0.00 C ATOM 399 O VAL A 28 10.342 -5.576 7.788 1.00 0.00 O ATOM 400 CB VAL A 28 7.719 -7.540 7.481 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.922 -8.468 7.542 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.510 -8.176 8.152 1.00 0.00 C ATOM 0 H VAL A 28 6.328 -5.305 7.319 1.00 0.00 H new ATOM 0 HA VAL A 28 8.356 -6.353 9.167 1.00 0.00 H new ATOM 0 HB VAL A 28 7.476 -7.368 6.432 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.671 -9.420 7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.759 -8.014 7.012 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.199 -8.636 8.583 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.292 -9.133 7.678 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.722 -8.335 9.209 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.648 -7.516 8.050 1.00 0.00 H new ATOM 412 N GLU A 29 8.853 -4.907 6.239 1.00 0.00 N ATOM 413 CA GLU A 29 9.850 -4.237 5.413 1.00 0.00 C ATOM 414 C GLU A 29 9.978 -2.766 5.798 1.00 0.00 C ATOM 415 O GLU A 29 11.007 -2.136 5.553 1.00 0.00 O ATOM 416 CB GLU A 29 9.481 -4.358 3.932 1.00 0.00 C ATOM 417 CG GLU A 29 9.608 -5.769 3.385 1.00 0.00 C ATOM 418 CD GLU A 29 11.039 -6.137 3.043 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.963 -5.576 3.669 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.234 -6.988 2.150 1.00 0.00 O ATOM 0 H GLU A 29 7.901 -4.856 5.877 1.00 0.00 H new ATOM 0 HA GLU A 29 10.811 -4.723 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.456 -4.015 3.793 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.121 -3.694 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.221 -6.475 4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.989 -5.866 2.493 1.00 0.00 H new ATOM 427 N LYS A 30 8.926 -2.226 6.403 1.00 0.00 N ATOM 428 CA LYS A 30 8.918 -0.830 6.824 1.00 0.00 C ATOM 429 C LYS A 30 9.020 0.103 5.621 1.00 0.00 C ATOM 430 O LYS A 30 9.906 0.953 5.556 1.00 0.00 O ATOM 431 CB LYS A 30 10.075 -0.561 7.790 1.00 0.00 C ATOM 432 CG LYS A 30 9.903 0.708 8.607 1.00 0.00 C ATOM 433 CD LYS A 30 8.810 0.555 9.650 1.00 0.00 C ATOM 434 CE LYS A 30 9.353 -0.027 10.947 1.00 0.00 C ATOM 435 NZ LYS A 30 8.327 -0.826 11.671 1.00 0.00 N ATOM 0 H LYS A 30 8.067 -2.734 6.613 1.00 0.00 H new ATOM 0 HA LYS A 30 7.974 -0.636 7.333 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.176 -1.409 8.468 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.003 -0.495 7.222 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.844 0.956 9.098 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.661 1.539 7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.356 1.526 9.848 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.023 -0.091 9.261 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.216 -0.657 10.729 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.703 0.781 11.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.737 -1.204 12.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.514 -0.220 11.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.011 -1.613 11.069 1.00 0.00 H new ATOM 449 N ARG A 31 8.105 -0.064 4.671 1.00 0.00 N ATOM 450 CA ARG A 31 8.091 0.763 3.471 1.00 0.00 C ATOM 451 C ARG A 31 6.688 1.297 3.194 1.00 0.00 C ATOM 452 O ARG A 31 5.691 0.648 3.511 1.00 0.00 O ATOM 453 CB ARG A 31 8.589 -0.038 2.268 1.00 0.00 C ATOM 454 CG ARG A 31 8.006 -1.440 2.185 1.00 0.00 C ATOM 455 CD ARG A 31 8.348 -2.108 0.863 1.00 0.00 C ATOM 456 NE ARG A 31 9.592 -2.868 0.941 1.00 0.00 N ATOM 457 CZ ARG A 31 10.789 -2.345 0.699 1.00 0.00 C ATOM 458 NH1 ARG A 31 10.902 -1.066 0.370 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.876 -3.102 0.791 1.00 0.00 N ATOM 0 H ARG A 31 7.364 -0.764 4.710 1.00 0.00 H new ATOM 0 HA ARG A 31 8.757 1.610 3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.342 0.503 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.676 -0.108 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.388 -2.043 3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.923 -1.392 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.535 -2.772 0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.435 -1.349 0.085 1.00 0.00 H new ATOM 0 HE ARG A 31 9.539 -3.854 1.195 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.069 -0.481 0.302 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.822 -0.666 0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.792 -4.086 1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.795 -2.700 0.605 1.00 0.00 H new ATOM 473 N THR A 32 6.618 2.484 2.601 1.00 0.00 N ATOM 474 CA THR A 32 5.339 3.107 2.283 1.00 0.00 C ATOM 475 C THR A 32 5.179 3.297 0.779 1.00 0.00 C ATOM 476 O THR A 32 6.068 3.829 0.111 1.00 0.00 O ATOM 477 CB THR A 32 5.189 4.471 2.980 1.00 0.00 C ATOM 478 OG1 THR A 32 6.459 5.129 3.047 1.00 0.00 O ATOM 479 CG2 THR A 32 4.625 4.303 4.383 1.00 0.00 C ATOM 0 H THR A 32 7.433 3.034 2.331 1.00 0.00 H new ATOM 0 HA THR A 32 4.562 2.435 2.647 1.00 0.00 H new ATOM 0 HB THR A 32 4.496 5.078 2.397 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.355 5.997 3.490 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.528 5.280 4.856 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.645 3.828 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.297 3.680 4.973 1.00 0.00 H new ATOM 487 N THR A 33 4.041 2.860 0.248 1.00 0.00 N ATOM 488 CA THR A 33 3.765 2.983 -1.177 1.00 0.00 C ATOM 489 C THR A 33 2.285 3.247 -1.430 1.00 0.00 C ATOM 490 O THR A 33 1.421 2.668 -0.772 1.00 0.00 O ATOM 491 CB THR A 33 4.187 1.713 -1.942 1.00 0.00 C ATOM 492 OG1 THR A 33 3.757 1.799 -3.304 1.00 0.00 O ATOM 493 CG2 THR A 33 3.595 0.471 -1.295 1.00 0.00 C ATOM 0 H THR A 33 3.295 2.417 0.785 1.00 0.00 H new ATOM 0 HA THR A 33 4.349 3.829 -1.541 1.00 0.00 H new ATOM 0 HB THR A 33 5.274 1.637 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.035 1.155 -3.460 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.906 -0.413 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.946 0.394 -0.266 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.507 0.540 -1.303 1.00 0.00 H new ATOM 501 N TRP A 34 2.001 4.123 -2.387 1.00 0.00 N ATOM 502 CA TRP A 34 0.624 4.464 -2.726 1.00 0.00 C ATOM 503 C TRP A 34 -0.051 3.318 -3.473 1.00 0.00 C ATOM 504 O TRP A 34 -1.277 3.211 -3.485 1.00 0.00 O ATOM 505 CB TRP A 34 0.585 5.736 -3.575 1.00 0.00 C ATOM 506 CG TRP A 34 1.403 6.855 -3.004 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.671 7.209 -3.362 1.00 0.00 C ATOM 508 CD2 TRP A 34 1.005 7.765 -1.973 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.088 8.284 -2.615 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.084 8.644 -1.756 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.156 7.925 -1.213 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.032 9.667 -0.811 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.205 8.938 -0.275 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.884 9.800 -0.080 1.00 0.00 C ATOM 0 H TRP A 34 2.705 4.610 -2.942 1.00 0.00 H new ATOM 0 HA TRP A 34 0.080 4.639 -1.798 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.946 5.507 -4.578 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.449 6.066 -3.676 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.260 6.716 -4.121 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.998 8.740 -2.688 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.001 7.268 -1.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.870 10.332 -0.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.098 9.068 0.319 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.815 10.583 0.661 1.00 0.00 H new ATOM 525 N ASP A 35 0.757 2.465 -4.094 1.00 0.00 N ATOM 526 CA ASP A 35 0.237 1.328 -4.843 1.00 0.00 C ATOM 527 C ASP A 35 0.754 0.014 -4.264 1.00 0.00 C ATOM 528 O ASP A 35 1.599 0.009 -3.371 1.00 0.00 O ATOM 529 CB ASP A 35 0.628 1.438 -6.318 1.00 0.00 C ATOM 530 CG ASP A 35 -0.378 0.772 -7.235 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.578 1.110 -7.145 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.033 -0.084 -8.045 1.00 0.00 O ATOM 0 H ASP A 35 1.774 2.540 -4.093 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.850 1.338 -4.762 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.721 2.490 -6.589 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.607 0.983 -6.466 1.00 0.00 H new ATOM 537 N ARG A 36 0.238 -1.097 -4.779 1.00 0.00 N ATOM 538 CA ARG A 36 0.646 -2.416 -4.311 1.00 0.00 C ATOM 539 C ARG A 36 2.165 -2.556 -4.337 1.00 0.00 C ATOM 540 O ARG A 36 2.871 -1.813 -5.019 1.00 0.00 O ATOM 541 CB ARG A 36 0.008 -3.505 -5.175 1.00 0.00 C ATOM 542 CG ARG A 36 -1.366 -3.939 -4.693 1.00 0.00 C ATOM 543 CD ARG A 36 -2.450 -2.984 -5.168 1.00 0.00 C ATOM 544 NE ARG A 36 -2.537 -2.939 -6.626 1.00 0.00 N ATOM 545 CZ ARG A 36 -3.395 -2.171 -7.288 1.00 0.00 C ATOM 546 NH1 ARG A 36 -4.235 -1.386 -6.625 1.00 0.00 N ATOM 547 NH2 ARG A 36 -3.414 -2.185 -8.615 1.00 0.00 N ATOM 0 H ARG A 36 -0.463 -1.110 -5.520 1.00 0.00 H new ATOM 0 HA ARG A 36 0.306 -2.531 -3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.074 -3.142 -6.200 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.667 -4.373 -5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.580 -4.944 -5.057 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.373 -3.986 -3.604 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.411 -3.292 -4.756 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.246 -1.984 -4.786 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.904 -3.530 -7.165 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.222 -1.372 -5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.893 -0.797 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.769 -2.786 -9.128 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.074 -1.595 -9.122 1.00 0.00 H new