USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 1 SER N :NH3+ 166:sc=-0.00686 (180deg=-0.245) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 142:sc= 0.676 (180deg=0.0588) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.382 K(o=-0.38,f=-2.6) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0392 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.343 (180deg=-0.554) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.0846 (180deg=-0.427) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.278 2.428 -2.158 1.00 0.00 N ATOM 2 CA SER A 1 1.143 1.498 -1.443 1.00 0.00 C ATOM 3 C SER A 1 0.476 0.133 -1.305 1.00 0.00 C ATOM 4 O SER A 1 0.671 -0.567 -0.312 1.00 0.00 O ATOM 5 CB SER A 1 1.489 2.051 -0.059 1.00 0.00 C ATOM 6 OG SER A 1 0.330 2.169 0.747 1.00 0.00 O ATOM 0 H1 SER A 1 0.635 3.397 -2.037 1.00 0.00 H new ATOM 0 H2 SER A 1 0.269 2.186 -3.169 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.688 2.365 -1.778 1.00 0.00 H new ATOM 0 HA SER A 1 2.061 1.379 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.210 1.395 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.965 3.026 -0.162 1.00 0.00 H new ATOM 0 HG SER A 1 0.578 2.523 1.627 1.00 0.00 H new ATOM 12 N GLU A 2 -0.311 -0.238 -2.310 1.00 0.00 N ATOM 13 CA GLU A 2 -1.008 -1.519 -2.301 1.00 0.00 C ATOM 14 C GLU A 2 -1.183 -2.054 -3.719 1.00 0.00 C ATOM 15 O GLU A 2 -1.546 -1.312 -4.633 1.00 0.00 O ATOM 16 CB GLU A 2 -2.374 -1.378 -1.625 1.00 0.00 C ATOM 17 CG GLU A 2 -2.294 -0.888 -0.189 1.00 0.00 C ATOM 18 CD GLU A 2 -3.657 -0.779 0.466 1.00 0.00 C ATOM 19 OE1 GLU A 2 -4.587 -0.257 -0.184 1.00 0.00 O ATOM 20 OE2 GLU A 2 -3.794 -1.215 1.628 1.00 0.00 O ATOM 0 H GLU A 2 -0.482 0.330 -3.140 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.403 -2.228 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.986 -0.686 -2.203 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.880 -2.343 -1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.670 -1.570 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.806 0.086 -0.168 1.00 0.00 H new ATOM 27 N ASP A 3 -0.923 -3.344 -3.895 1.00 0.00 N ATOM 28 CA ASP A 3 -1.052 -3.979 -5.202 1.00 0.00 C ATOM 29 C ASP A 3 -2.225 -4.954 -5.219 1.00 0.00 C ATOM 30 O ASP A 3 -2.124 -6.054 -5.764 1.00 0.00 O ATOM 31 CB ASP A 3 0.241 -4.711 -5.567 1.00 0.00 C ATOM 32 CG ASP A 3 0.485 -4.743 -7.063 1.00 0.00 C ATOM 33 OD1 ASP A 3 0.651 -3.660 -7.660 1.00 0.00 O ATOM 34 OD2 ASP A 3 0.509 -5.853 -7.636 1.00 0.00 O ATOM 0 H ASP A 3 -0.622 -3.971 -3.149 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.240 -3.199 -5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.083 -4.223 -5.075 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.197 -5.732 -5.187 1.00 0.00 H new ATOM 39 N CYS A 4 -3.337 -4.545 -4.617 1.00 0.00 N ATOM 40 CA CYS A 4 -4.529 -5.382 -4.561 1.00 0.00 C ATOM 41 C CYS A 4 -5.695 -4.627 -3.929 1.00 0.00 C ATOM 42 O CYS A 4 -5.498 -3.623 -3.242 1.00 0.00 O ATOM 43 CB CYS A 4 -4.245 -6.659 -3.769 1.00 0.00 C ATOM 44 SG CYS A 4 -3.668 -6.365 -2.066 1.00 0.00 S ATOM 0 H CYS A 4 -3.437 -3.638 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.803 -5.649 -5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.152 -7.262 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.494 -7.244 -4.300 1.00 0.00 H new ATOM 49 N ILE A 5 -6.907 -5.116 -4.165 1.00 0.00 N ATOM 50 CA ILE A 5 -8.103 -4.489 -3.617 1.00 0.00 C ATOM 51 C ILE A 5 -8.309 -4.877 -2.157 1.00 0.00 C ATOM 52 O ILE A 5 -8.312 -6.055 -1.796 1.00 0.00 O ATOM 53 CB ILE A 5 -9.359 -4.874 -4.420 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.071 -4.810 -5.922 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.521 -3.960 -4.059 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.317 -4.703 -6.773 1.00 0.00 C ATOM 0 H ILE A 5 -7.087 -5.945 -4.732 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.953 -3.412 -3.686 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.635 -5.897 -4.165 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.428 -3.953 -6.124 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.516 -5.701 -6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.401 -4.245 -4.635 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.739 -4.051 -2.995 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.257 -2.928 -4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.036 -4.662 -7.825 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.951 -5.572 -6.600 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.862 -3.797 -6.507 1.00 0.00 H new ATOM 68 N PRO A 6 -8.487 -3.865 -1.295 1.00 0.00 N ATOM 69 CA PRO A 6 -8.699 -4.076 0.141 1.00 0.00 C ATOM 70 C PRO A 6 -10.058 -4.700 0.440 1.00 0.00 C ATOM 71 O PRO A 6 -10.772 -5.123 -0.469 1.00 0.00 O ATOM 72 CB PRO A 6 -8.619 -2.662 0.722 1.00 0.00 C ATOM 73 CG PRO A 6 -8.998 -1.767 -0.406 1.00 0.00 C ATOM 74 CD PRO A 6 -8.495 -2.437 -1.654 1.00 0.00 C ATOM 0 HA PRO A 6 -7.970 -4.767 0.564 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.297 -2.542 1.567 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.615 -2.439 1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.078 -1.627 -0.447 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.553 -0.779 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.146 -2.240 -2.506 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.500 -2.085 -1.926 1.00 0.00 H new ATOM 82 N LYS A 7 -10.409 -4.753 1.720 1.00 0.00 N ATOM 83 CA LYS A 7 -11.684 -5.324 2.141 1.00 0.00 C ATOM 84 C LYS A 7 -12.825 -4.339 1.906 1.00 0.00 C ATOM 85 O LYS A 7 -12.847 -3.252 2.484 1.00 0.00 O ATOM 86 CB LYS A 7 -11.628 -5.713 3.620 1.00 0.00 C ATOM 87 CG LYS A 7 -12.676 -6.739 4.018 1.00 0.00 C ATOM 88 CD LYS A 7 -12.573 -7.098 5.491 1.00 0.00 C ATOM 89 CE LYS A 7 -12.796 -5.882 6.378 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.176 -6.269 7.765 1.00 0.00 N ATOM 0 H LYS A 7 -9.829 -4.408 2.485 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.869 -6.217 1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.638 -6.110 3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.758 -4.818 4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.670 -6.346 3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.554 -7.638 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.309 -7.865 5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.590 -7.523 5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.887 -5.281 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.579 -5.257 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.725 -5.621 8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.209 -6.215 7.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.860 -7.242 7.953 1.00 0.00 H new ATOM 104 N TRP A 8 -13.769 -4.726 1.057 1.00 0.00 N ATOM 105 CA TRP A 8 -14.914 -3.877 0.748 1.00 0.00 C ATOM 106 C TRP A 8 -14.464 -2.572 0.101 1.00 0.00 C ATOM 107 O TRP A 8 -14.497 -1.512 0.728 1.00 0.00 O ATOM 108 CB TRP A 8 -15.714 -3.582 2.018 1.00 0.00 C ATOM 109 CG TRP A 8 -15.995 -4.803 2.841 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.262 -6.059 2.377 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.037 -4.883 4.270 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.469 -6.915 3.432 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.336 -6.218 4.603 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.851 -3.957 5.299 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.452 -6.647 5.923 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.967 -4.384 6.608 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.265 -5.719 6.911 1.00 0.00 C ATOM 0 H TRP A 8 -13.765 -5.622 0.570 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.551 -4.410 0.042 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.165 -2.862 2.625 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.659 -3.113 1.743 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.304 -6.339 1.335 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.686 -7.909 3.355 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.621 -2.926 5.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.681 -7.676 6.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.825 -3.676 7.411 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.349 -6.022 7.944 1.00 0.00 H new ATOM 128 N LYS A 9 -14.045 -2.654 -1.157 1.00 0.00 N ATOM 129 CA LYS A 9 -13.590 -1.479 -1.891 1.00 0.00 C ATOM 130 C LYS A 9 -14.373 -1.311 -3.189 1.00 0.00 C ATOM 131 O LYS A 9 -14.392 -0.232 -3.779 1.00 0.00 O ATOM 132 CB LYS A 9 -12.095 -1.590 -2.195 1.00 0.00 C ATOM 133 CG LYS A 9 -11.373 -0.253 -2.193 1.00 0.00 C ATOM 134 CD LYS A 9 -11.487 0.440 -0.846 1.00 0.00 C ATOM 135 CE LYS A 9 -10.291 1.342 -0.580 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.443 2.671 -1.234 1.00 0.00 N ATOM 0 H LYS A 9 -14.011 -3.523 -1.690 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.763 -0.602 -1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.631 -2.245 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.965 -2.062 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.322 -0.406 -2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.790 0.388 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.403 1.030 -0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.563 -0.308 -0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.170 1.478 0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.384 0.860 -0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.608 3.256 -1.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.533 2.544 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.295 3.143 -0.868 1.00 0.00 H new ATOM 150 N GLY A 10 -15.019 -2.387 -3.629 1.00 0.00 N ATOM 151 CA GLY A 10 -15.796 -2.337 -4.853 1.00 0.00 C ATOM 152 C GLY A 10 -15.042 -2.901 -6.041 1.00 0.00 C ATOM 153 O GLY A 10 -14.111 -2.275 -6.549 1.00 0.00 O ATOM 0 H GLY A 10 -15.018 -3.292 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.722 -2.896 -4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.075 -1.304 -5.061 1.00 0.00 H new ATOM 157 N CYS A 11 -15.442 -4.088 -6.486 1.00 0.00 N ATOM 158 CA CYS A 11 -14.797 -4.738 -7.620 1.00 0.00 C ATOM 159 C CYS A 11 -15.809 -5.040 -8.722 1.00 0.00 C ATOM 160 O CYS A 11 -16.113 -6.200 -8.999 1.00 0.00 O ATOM 161 CB CYS A 11 -14.113 -6.031 -7.172 1.00 0.00 C ATOM 162 SG CYS A 11 -15.115 -7.050 -6.042 1.00 0.00 S ATOM 0 H CYS A 11 -16.211 -4.619 -6.078 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.045 -4.056 -8.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.865 -6.622 -8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.173 -5.781 -6.681 1.00 0.00 H new ATOM 167 N VAL A 12 -16.326 -3.987 -9.347 1.00 0.00 N ATOM 168 CA VAL A 12 -17.302 -4.139 -10.419 1.00 0.00 C ATOM 169 C VAL A 12 -16.624 -4.522 -11.730 1.00 0.00 C ATOM 170 O VAL A 12 -17.286 -4.897 -12.697 1.00 0.00 O ATOM 171 CB VAL A 12 -18.110 -2.844 -10.631 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.025 -2.586 -9.444 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.175 -1.666 -10.861 1.00 0.00 C ATOM 0 H VAL A 12 -16.085 -3.020 -9.129 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.981 -4.937 -10.118 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.732 -2.964 -11.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.588 -1.668 -9.611 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.717 -3.420 -9.330 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.427 -2.485 -8.539 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.762 -0.759 -11.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.527 -1.541 -9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.566 -1.852 -11.745 1.00 0.00 H new ATOM 183 N ASN A 13 -15.299 -4.426 -11.754 1.00 0.00 N ATOM 184 CA ASN A 13 -14.530 -4.763 -12.946 1.00 0.00 C ATOM 185 C ASN A 13 -13.171 -5.347 -12.571 1.00 0.00 C ATOM 186 O ASN A 13 -12.254 -5.388 -13.390 1.00 0.00 O ATOM 187 CB ASN A 13 -14.339 -3.523 -13.823 1.00 0.00 C ATOM 188 CG ASN A 13 -15.481 -3.325 -14.800 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.498 -2.581 -14.379 1.00 0.00 O flip ATOM 190 ND2 ASN A 13 -15.450 -3.834 -15.920 1.00 0.00 N flip ATOM 0 H ASN A 13 -14.735 -4.118 -10.962 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.087 -5.515 -13.506 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.251 -2.642 -13.187 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.403 -3.612 -14.375 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -14.648 -4.398 -16.202 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -16.226 -3.691 -16.567 1.00 0.00 H new ATOM 197 N ARG A 14 -13.051 -5.799 -11.327 1.00 0.00 N ATOM 198 CA ARG A 14 -11.806 -6.380 -10.842 1.00 0.00 C ATOM 199 C ARG A 14 -12.078 -7.433 -9.771 1.00 0.00 C ATOM 200 O ARG A 14 -11.755 -7.239 -8.599 1.00 0.00 O ATOM 201 CB ARG A 14 -10.893 -5.289 -10.279 1.00 0.00 C ATOM 202 CG ARG A 14 -10.130 -4.523 -11.347 1.00 0.00 C ATOM 203 CD ARG A 14 -8.651 -4.420 -11.009 1.00 0.00 C ATOM 204 NE ARG A 14 -8.036 -3.235 -11.601 1.00 0.00 N ATOM 205 CZ ARG A 14 -8.161 -2.012 -11.098 1.00 0.00 C ATOM 206 NH1 ARG A 14 -8.876 -1.815 -9.999 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.571 -0.984 -11.694 1.00 0.00 N ATOM 0 H ARG A 14 -13.802 -5.774 -10.637 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.308 -6.862 -11.683 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.494 -4.588 -9.700 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.180 -5.743 -9.590 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.251 -5.021 -12.309 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.551 -3.523 -11.450 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.528 -4.390 -9.926 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.135 -5.312 -11.364 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.480 -3.353 -12.448 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.331 -2.603 -9.538 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.971 -0.875 -9.614 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.020 -1.132 -12.540 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.668 -0.045 -11.306 1.00 0.00 H new ATOM 221 N HIS A 15 -12.674 -8.548 -10.182 1.00 0.00 N ATOM 222 CA HIS A 15 -12.990 -9.631 -9.258 1.00 0.00 C ATOM 223 C HIS A 15 -11.727 -10.388 -8.856 1.00 0.00 C ATOM 224 O HIS A 15 -11.461 -10.587 -7.672 1.00 0.00 O ATOM 225 CB HIS A 15 -13.995 -10.594 -9.892 1.00 0.00 C ATOM 226 CG HIS A 15 -15.351 -9.993 -10.097 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.548 -8.761 -10.684 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.583 -10.464 -9.792 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.842 -8.499 -10.729 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.492 -9.516 -10.195 1.00 0.00 N ATOM 0 H HIS A 15 -12.948 -8.725 -11.149 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.432 -9.194 -8.362 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.607 -10.931 -10.853 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.089 -11.477 -9.259 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.809 -11.409 -9.320 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.292 -7.604 -11.134 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.505 -9.587 -10.097 1.00 0.00 H new ATOM 238 N GLY A 16 -10.952 -10.807 -9.852 1.00 0.00 N ATOM 239 CA GLY A 16 -9.727 -11.537 -9.581 1.00 0.00 C ATOM 240 C GLY A 16 -8.536 -10.620 -9.384 1.00 0.00 C ATOM 241 O GLY A 16 -7.477 -10.831 -9.975 1.00 0.00 O ATOM 0 H GLY A 16 -11.150 -10.654 -10.841 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.862 -12.148 -8.689 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.524 -12.219 -10.407 1.00 0.00 H new ATOM 245 N ASP A 17 -8.710 -9.598 -8.554 1.00 0.00 N ATOM 246 CA ASP A 17 -7.641 -8.644 -8.281 1.00 0.00 C ATOM 247 C ASP A 17 -7.640 -8.235 -6.812 1.00 0.00 C ATOM 248 O ASP A 17 -6.935 -7.306 -6.415 1.00 0.00 O ATOM 249 CB ASP A 17 -7.794 -7.407 -9.168 1.00 0.00 C ATOM 250 CG ASP A 17 -7.305 -7.644 -10.583 1.00 0.00 C ATOM 251 OD1 ASP A 17 -8.118 -8.077 -11.426 1.00 0.00 O ATOM 252 OD2 ASP A 17 -6.109 -7.398 -10.846 1.00 0.00 O ATOM 0 H ASP A 17 -9.581 -9.408 -8.058 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.690 -9.127 -8.505 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.842 -7.110 -9.194 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.239 -6.578 -8.729 1.00 0.00 H new ATOM 257 N CYS A 18 -8.435 -8.933 -6.008 1.00 0.00 N ATOM 258 CA CYS A 18 -8.527 -8.643 -4.582 1.00 0.00 C ATOM 259 C CYS A 18 -7.294 -9.153 -3.842 1.00 0.00 C ATOM 260 O CYS A 18 -6.607 -10.061 -4.310 1.00 0.00 O ATOM 261 CB CYS A 18 -9.789 -9.276 -3.992 1.00 0.00 C ATOM 262 SG CYS A 18 -11.288 -9.023 -4.995 1.00 0.00 S ATOM 0 H CYS A 18 -9.025 -9.704 -6.320 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.580 -7.561 -4.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.623 -10.346 -3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.957 -8.865 -2.997 1.00 0.00 H new ATOM 267 N CYS A 19 -7.020 -8.563 -2.683 1.00 0.00 N ATOM 268 CA CYS A 19 -5.871 -8.957 -1.877 1.00 0.00 C ATOM 269 C CYS A 19 -5.950 -10.433 -1.501 1.00 0.00 C ATOM 270 O CYS A 19 -7.034 -11.013 -1.448 1.00 0.00 O ATOM 271 CB CYS A 19 -5.792 -8.100 -0.612 1.00 0.00 C ATOM 272 SG CYS A 19 -5.302 -6.372 -0.913 1.00 0.00 S ATOM 0 H CYS A 19 -7.578 -7.810 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.971 -8.800 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.764 -8.110 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.080 -8.554 0.077 1.00 0.00 H new ATOM 277 N GLU A 20 -4.794 -11.035 -1.241 1.00 0.00 N ATOM 278 CA GLU A 20 -4.733 -12.444 -0.870 1.00 0.00 C ATOM 279 C GLU A 20 -5.692 -12.746 0.277 1.00 0.00 C ATOM 280 O GLU A 20 -5.516 -12.260 1.393 1.00 0.00 O ATOM 281 CB GLU A 20 -3.306 -12.828 -0.471 1.00 0.00 C ATOM 282 CG GLU A 20 -3.131 -14.311 -0.193 1.00 0.00 C ATOM 283 CD GLU A 20 -3.008 -15.132 -1.462 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.877 -15.260 -1.977 1.00 0.00 O ATOM 285 OE2 GLU A 20 -4.041 -15.646 -1.939 1.00 0.00 O ATOM 0 H GLU A 20 -3.887 -10.569 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.032 -13.035 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.623 -12.533 -1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.022 -12.264 0.418 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.241 -14.460 0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.981 -14.671 0.387 1.00 0.00 H new ATOM 292 N GLY A 21 -6.710 -13.554 -0.007 1.00 0.00 N ATOM 293 CA GLY A 21 -7.683 -13.908 1.010 1.00 0.00 C ATOM 294 C GLY A 21 -8.997 -13.174 0.834 1.00 0.00 C ATOM 295 O GLY A 21 -9.826 -13.143 1.745 1.00 0.00 O ATOM 0 H GLY A 21 -6.878 -13.969 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.863 -14.983 0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.273 -13.683 1.995 1.00 0.00 H new ATOM 299 N LEU A 22 -9.190 -12.581 -0.339 1.00 0.00 N ATOM 300 CA LEU A 22 -10.413 -11.841 -0.631 1.00 0.00 C ATOM 301 C LEU A 22 -11.131 -12.432 -1.840 1.00 0.00 C ATOM 302 O LEU A 22 -10.497 -12.958 -2.754 1.00 0.00 O ATOM 303 CB LEU A 22 -10.093 -10.367 -0.884 1.00 0.00 C ATOM 304 CG LEU A 22 -9.530 -9.589 0.306 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.463 -8.103 -0.012 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.373 -9.833 1.549 1.00 0.00 C ATOM 0 H LEU A 22 -8.515 -12.598 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.071 -11.920 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.377 -10.307 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -11.004 -9.870 -1.219 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.518 -9.944 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.060 -7.565 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.817 -7.944 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.464 -7.733 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.958 -9.272 2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.396 -9.506 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.370 -10.896 1.788 1.00 0.00 H new ATOM 318 N GLU A 23 -12.457 -12.340 -1.838 1.00 0.00 N ATOM 319 CA GLU A 23 -13.260 -12.864 -2.936 1.00 0.00 C ATOM 320 C GLU A 23 -14.371 -11.888 -3.313 1.00 0.00 C ATOM 321 O GLU A 23 -15.228 -11.557 -2.493 1.00 0.00 O ATOM 322 CB GLU A 23 -13.864 -14.217 -2.554 1.00 0.00 C ATOM 323 CG GLU A 23 -14.498 -14.233 -1.174 1.00 0.00 C ATOM 324 CD GLU A 23 -15.636 -15.230 -1.066 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.729 -16.122 -1.935 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.433 -15.118 -0.111 1.00 0.00 O ATOM 0 H GLU A 23 -12.997 -11.908 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.607 -12.995 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.617 -14.491 -3.293 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.085 -14.978 -2.595 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.737 -14.474 -0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.870 -13.236 -0.937 1.00 0.00 H new ATOM 333 N CYS A 24 -14.348 -11.428 -4.560 1.00 0.00 N ATOM 334 CA CYS A 24 -15.351 -10.489 -5.047 1.00 0.00 C ATOM 335 C CYS A 24 -16.753 -11.078 -4.925 1.00 0.00 C ATOM 336 O CYS A 24 -17.078 -12.072 -5.573 1.00 0.00 O ATOM 337 CB CYS A 24 -15.067 -10.118 -6.504 1.00 0.00 C ATOM 338 SG CYS A 24 -15.881 -8.583 -7.053 1.00 0.00 S ATOM 0 H CYS A 24 -13.645 -11.691 -5.251 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.299 -9.590 -4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.990 -10.014 -6.638 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.390 -10.938 -7.146 1.00 0.00 H new ATOM 343 N TRP A 25 -17.578 -10.457 -4.089 1.00 0.00 N ATOM 344 CA TRP A 25 -18.946 -10.920 -3.882 1.00 0.00 C ATOM 345 C TRP A 25 -19.951 -9.904 -4.415 1.00 0.00 C ATOM 346 O TRP A 25 -19.681 -8.703 -4.440 1.00 0.00 O ATOM 347 CB TRP A 25 -19.200 -11.175 -2.396 1.00 0.00 C ATOM 348 CG TRP A 25 -20.505 -11.860 -2.125 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.598 -11.326 -1.504 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.853 -13.207 -2.465 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.604 -12.259 -1.438 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.173 -13.421 -2.022 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.179 -14.252 -3.104 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.828 -14.637 -2.195 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -20.831 -15.458 -3.275 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.144 -15.643 -2.823 1.00 0.00 C ATOM 0 H TRP A 25 -17.324 -9.633 -3.544 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.075 -11.853 -4.431 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.389 -11.783 -1.995 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.179 -10.224 -1.863 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.662 -10.318 -1.121 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.523 -12.111 -1.022 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.167 -14.119 -3.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.840 -14.782 -1.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.319 -16.273 -3.766 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.626 -16.598 -2.973 1.00 0.00 H new ATOM 367 N LYS A 26 -21.111 -10.393 -4.839 1.00 0.00 N ATOM 368 CA LYS A 26 -22.158 -9.527 -5.370 1.00 0.00 C ATOM 369 C LYS A 26 -23.256 -9.304 -4.335 1.00 0.00 C ATOM 370 O LYS A 26 -23.521 -10.170 -3.501 1.00 0.00 O ATOM 371 CB LYS A 26 -22.756 -10.136 -6.641 1.00 0.00 C ATOM 372 CG LYS A 26 -23.648 -11.337 -6.378 1.00 0.00 C ATOM 373 CD LYS A 26 -23.974 -12.081 -7.662 1.00 0.00 C ATOM 374 CE LYS A 26 -24.243 -13.555 -7.399 1.00 0.00 C ATOM 375 NZ LYS A 26 -23.963 -14.393 -8.598 1.00 0.00 N ATOM 0 H LYS A 26 -21.350 -11.384 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.710 -8.563 -5.612 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.333 -9.373 -7.163 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.946 -10.434 -7.307 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -23.153 -12.013 -5.680 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -24.572 -11.008 -5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -24.847 -11.629 -8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.145 -11.981 -8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -23.626 -13.894 -6.567 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.283 -13.686 -7.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -24.159 -15.390 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -24.570 -14.087 -9.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -22.965 -14.288 -8.870 1.00 0.00 H new ATOM 389 N ARG A 27 -23.893 -8.139 -4.397 1.00 0.00 N ATOM 390 CA ARG A 27 -24.962 -7.803 -3.465 1.00 0.00 C ATOM 391 C ARG A 27 -25.976 -6.867 -4.116 1.00 0.00 C ATOM 392 O ARG A 27 -25.623 -6.044 -4.961 1.00 0.00 O ATOM 393 CB ARG A 27 -24.385 -7.151 -2.207 1.00 0.00 C ATOM 394 CG ARG A 27 -23.669 -8.128 -1.289 1.00 0.00 C ATOM 395 CD ARG A 27 -22.976 -7.409 -0.142 1.00 0.00 C ATOM 396 NE ARG A 27 -23.925 -6.700 0.712 1.00 0.00 N ATOM 397 CZ ARG A 27 -23.561 -5.906 1.713 1.00 0.00 C ATOM 398 NH1 ARG A 27 -22.277 -5.719 1.983 1.00 0.00 N ATOM 399 NH2 ARG A 27 -24.484 -5.295 2.446 1.00 0.00 N ATOM 0 H ARG A 27 -23.687 -7.413 -5.083 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.471 -8.726 -3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.689 -6.366 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.192 -6.671 -1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.386 -8.846 -0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.935 -8.695 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -22.420 -8.131 0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -22.250 -6.701 -0.543 1.00 0.00 H new ATOM 0 HE ARG A 27 -24.921 -6.821 0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -21.565 -6.185 1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -22.001 -5.109 2.752 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -25.473 -5.435 2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -24.204 -4.686 3.214 1.00 0.00 H new ATOM 413 N ARG A 28 -27.237 -7.000 -3.718 1.00 0.00 N ATOM 414 CA ARG A 28 -28.303 -6.168 -4.264 1.00 0.00 C ATOM 415 C ARG A 28 -28.378 -4.832 -3.531 1.00 0.00 C ATOM 416 O ARG A 28 -28.850 -3.837 -4.082 1.00 0.00 O ATOM 417 CB ARG A 28 -29.646 -6.893 -4.165 1.00 0.00 C ATOM 418 CG ARG A 28 -30.713 -6.328 -5.088 1.00 0.00 C ATOM 419 CD ARG A 28 -32.043 -7.043 -4.907 1.00 0.00 C ATOM 420 NE ARG A 28 -31.953 -8.460 -5.248 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.964 -9.312 -5.119 1.00 0.00 C ATOM 422 NH1 ARG A 28 -34.135 -8.893 -4.659 1.00 0.00 N ATOM 423 NH2 ARG A 28 -32.805 -10.587 -5.450 1.00 0.00 N ATOM 0 H ARG A 28 -27.546 -7.676 -3.019 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.079 -5.975 -5.313 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.498 -7.948 -4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.003 -6.840 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -30.841 -5.264 -4.889 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.386 -6.422 -6.124 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -32.373 -6.939 -3.873 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -32.799 -6.567 -5.532 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.066 -8.815 -5.605 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -34.262 -7.914 -4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -34.909 -9.550 -4.561 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -31.906 -10.914 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.582 -11.240 -5.351 1.00 0.00 H new ATOM 437 N ARG A 29 -27.912 -4.818 -2.287 1.00 0.00 N ATOM 438 CA ARG A 29 -27.928 -3.605 -1.478 1.00 0.00 C ATOM 439 C ARG A 29 -26.809 -2.657 -1.898 1.00 0.00 C ATOM 440 O ARG A 29 -26.964 -1.437 -1.850 1.00 0.00 O ATOM 441 CB ARG A 29 -27.788 -3.953 0.005 1.00 0.00 C ATOM 442 CG ARG A 29 -29.101 -4.334 0.668 1.00 0.00 C ATOM 443 CD ARG A 29 -29.780 -3.126 1.294 1.00 0.00 C ATOM 444 NE ARG A 29 -31.148 -3.422 1.711 1.00 0.00 N ATOM 445 CZ ARG A 29 -32.163 -3.548 0.863 1.00 0.00 C ATOM 446 NH1 ARG A 29 -31.965 -3.405 -0.440 1.00 0.00 N ATOM 447 NH2 ARG A 29 -33.380 -3.818 1.319 1.00 0.00 N ATOM 0 H ARG A 29 -27.518 -5.633 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.883 -3.105 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.084 -4.779 0.111 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.359 -3.100 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.765 -4.784 -0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -28.918 -5.087 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.203 -2.792 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -29.789 -2.304 0.578 1.00 0.00 H new ATOM 0 HE ARG A 29 -31.334 -3.538 2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -31.031 -3.198 -0.794 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -32.746 -3.502 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -33.536 -3.929 2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -34.159 -3.915 0.668 1.00 0.00 H new ATOM 461 N SER A 30 -25.681 -3.227 -2.309 1.00 0.00 N ATOM 462 CA SER A 30 -24.533 -2.433 -2.733 1.00 0.00 C ATOM 463 C SER A 30 -23.773 -3.133 -3.855 1.00 0.00 C ATOM 464 O SER A 30 -23.888 -4.346 -4.036 1.00 0.00 O ATOM 465 CB SER A 30 -23.598 -2.177 -1.550 1.00 0.00 C ATOM 466 OG SER A 30 -22.477 -1.405 -1.943 1.00 0.00 O ATOM 0 H SER A 30 -25.537 -4.236 -2.358 1.00 0.00 H new ATOM 0 HA SER A 30 -24.902 -1.478 -3.108 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.141 -1.659 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.262 -3.128 -1.136 1.00 0.00 H new ATOM 0 HG SER A 30 -21.896 -1.254 -1.168 1.00 0.00 H new ATOM 472 N PHE A 31 -22.995 -2.361 -4.606 1.00 0.00 N ATOM 473 CA PHE A 31 -22.215 -2.905 -5.712 1.00 0.00 C ATOM 474 C PHE A 31 -21.291 -4.019 -5.228 1.00 0.00 C ATOM 475 O PHE A 31 -21.007 -4.130 -4.036 1.00 0.00 O ATOM 476 CB PHE A 31 -21.394 -1.799 -6.378 1.00 0.00 C ATOM 477 CG PHE A 31 -20.634 -0.947 -5.403 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.433 -1.385 -4.869 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.120 0.293 -5.021 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.731 -0.603 -3.971 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.421 1.080 -4.125 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.226 0.631 -3.598 1.00 0.00 C ATOM 0 H PHE A 31 -22.888 -1.356 -4.469 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.908 -3.323 -6.442 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.691 -2.251 -7.078 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.061 -1.163 -6.961 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.041 -2.349 -5.158 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.055 0.649 -5.428 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.796 -0.957 -3.562 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -20.809 2.046 -3.837 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.680 1.244 -2.896 1.00 0.00 H new ATOM 492 N GLU A 32 -20.826 -4.842 -6.163 1.00 0.00 N ATOM 493 CA GLU A 32 -19.935 -5.948 -5.833 1.00 0.00 C ATOM 494 C GLU A 32 -18.647 -5.436 -5.195 1.00 0.00 C ATOM 495 O GLU A 32 -18.029 -4.493 -5.688 1.00 0.00 O ATOM 496 CB GLU A 32 -19.609 -6.761 -7.087 1.00 0.00 C ATOM 497 CG GLU A 32 -20.820 -7.053 -7.956 1.00 0.00 C ATOM 498 CD GLU A 32 -20.779 -8.439 -8.568 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.703 -9.073 -8.532 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.823 -8.891 -9.083 1.00 0.00 O ATOM 0 H GLU A 32 -21.052 -4.764 -7.155 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.445 -6.591 -5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.870 -6.220 -7.678 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -19.150 -7.704 -6.789 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.725 -6.951 -7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.879 -6.310 -8.752 1.00 0.00 H new ATOM 507 N VAL A 33 -18.248 -6.066 -4.094 1.00 0.00 N ATOM 508 CA VAL A 33 -17.033 -5.676 -3.388 1.00 0.00 C ATOM 509 C VAL A 33 -16.234 -6.899 -2.953 1.00 0.00 C ATOM 510 O VAL A 33 -16.785 -7.987 -2.784 1.00 0.00 O ATOM 511 CB VAL A 33 -17.354 -4.819 -2.150 1.00 0.00 C ATOM 512 CG1 VAL A 33 -18.193 -3.611 -2.539 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.064 -5.653 -1.094 1.00 0.00 C ATOM 0 H VAL A 33 -18.748 -6.848 -3.672 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.438 -5.086 -4.085 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.416 -4.459 -1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.410 -3.017 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.643 -3.002 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -19.128 -3.947 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.283 -5.031 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -18.995 -6.044 -1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.423 -6.482 -0.794 1.00 0.00 H new ATOM 523 N CYS A 34 -14.931 -6.713 -2.771 1.00 0.00 N ATOM 524 CA CYS A 34 -14.054 -7.801 -2.354 1.00 0.00 C ATOM 525 C CYS A 34 -14.225 -8.099 -0.868 1.00 0.00 C ATOM 526 O CYS A 34 -13.717 -7.370 -0.015 1.00 0.00 O ATOM 527 CB CYS A 34 -12.594 -7.449 -2.651 1.00 0.00 C ATOM 528 SG CYS A 34 -12.198 -7.353 -4.426 1.00 0.00 S ATOM 0 H CYS A 34 -14.459 -5.819 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.328 -8.692 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.360 -6.492 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.950 -8.195 -2.186 1.00 0.00 H new ATOM 533 N VAL A 35 -14.943 -9.175 -0.564 1.00 0.00 N ATOM 534 CA VAL A 35 -15.181 -9.571 0.819 1.00 0.00 C ATOM 535 C VAL A 35 -14.201 -10.654 1.257 1.00 0.00 C ATOM 536 O VAL A 35 -13.679 -11.419 0.445 1.00 0.00 O ATOM 537 CB VAL A 35 -16.619 -10.085 1.016 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.619 -8.949 0.863 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.922 -11.209 0.037 1.00 0.00 C ATOM 0 H VAL A 35 -15.370 -9.789 -1.257 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.034 -8.682 1.433 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.709 -10.481 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.629 -9.332 1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.414 -8.181 1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.531 -8.519 -0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.942 -11.560 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.814 -10.842 -0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.227 -12.032 0.201 1.00 0.00 H new ATOM 549 N PRO A 36 -13.944 -10.723 2.571 1.00 0.00 N ATOM 550 CA PRO A 36 -13.025 -11.709 3.147 1.00 0.00 C ATOM 551 C PRO A 36 -13.583 -13.127 3.083 1.00 0.00 C ATOM 552 O PRO A 36 -14.719 -13.378 3.485 1.00 0.00 O ATOM 553 CB PRO A 36 -12.885 -11.256 4.603 1.00 0.00 C ATOM 554 CG PRO A 36 -14.141 -10.506 4.888 1.00 0.00 C ATOM 555 CD PRO A 36 -14.530 -9.843 3.596 1.00 0.00 C ATOM 0 HA PRO A 36 -12.080 -11.750 2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.772 -12.108 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.007 -10.624 4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.927 -11.178 5.234 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.984 -9.767 5.674 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.613 -9.770 3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.134 -8.830 3.529 1.00 0.00 H new ATOM 563 N LYS A 37 -12.776 -14.053 2.575 1.00 0.00 N ATOM 564 CA LYS A 37 -13.187 -15.447 2.458 1.00 0.00 C ATOM 565 C LYS A 37 -13.703 -15.975 3.793 1.00 0.00 C ATOM 566 O LYS A 37 -13.208 -15.597 4.856 1.00 0.00 O ATOM 567 CB LYS A 37 -12.017 -16.306 1.975 1.00 0.00 C ATOM 568 CG LYS A 37 -11.415 -15.833 0.663 1.00 0.00 C ATOM 569 CD LYS A 37 -10.354 -16.796 0.157 1.00 0.00 C ATOM 570 CE LYS A 37 -9.312 -17.089 1.226 1.00 0.00 C ATOM 571 NZ LYS A 37 -7.998 -17.461 0.632 1.00 0.00 N ATOM 0 H LYS A 37 -11.833 -13.862 2.237 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.995 -15.502 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.241 -16.311 2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.357 -17.335 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.202 -15.732 -0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.976 -14.845 0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.826 -17.727 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.867 -16.373 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.188 -16.213 1.862 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.664 -17.899 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.259 -17.405 1.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.047 -18.432 0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.770 -16.806 -0.143 1.00 0.00 H new ATOM 585 N THR A 38 -14.700 -16.852 3.732 1.00 0.00 N ATOM 586 CA THR A 38 -15.282 -17.433 4.936 1.00 0.00 C ATOM 587 C THR A 38 -15.043 -18.937 4.991 1.00 0.00 C ATOM 588 O THR A 38 -14.776 -19.586 3.979 1.00 0.00 O ATOM 589 CB THR A 38 -16.796 -17.161 5.014 1.00 0.00 C ATOM 590 OG1 THR A 38 -17.347 -17.072 3.695 1.00 0.00 O ATOM 591 CG2 THR A 38 -17.076 -15.873 5.774 1.00 0.00 C ATOM 0 H THR A 38 -15.122 -17.176 2.861 1.00 0.00 H new ATOM 0 HA THR A 38 -14.791 -16.959 5.786 1.00 0.00 H new ATOM 0 HB THR A 38 -17.264 -17.988 5.547 1.00 0.00 H new ATOM 0 HG1 THR A 38 -18.310 -16.901 3.754 1.00 0.00 H new ATOM 0 HG21 THR A 38 -18.152 -15.702 5.816 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.682 -15.955 6.787 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.595 -15.038 5.264 1.00 0.00 H new ATOM 599 N PRO A 39 -15.143 -19.508 6.201 1.00 0.00 N ATOM 600 CA PRO A 39 -14.943 -20.945 6.417 1.00 0.00 C ATOM 601 C PRO A 39 -16.068 -21.783 5.820 1.00 0.00 C ATOM 602 O PRO A 39 -17.010 -22.162 6.516 1.00 0.00 O ATOM 603 CB PRO A 39 -14.929 -21.075 7.942 1.00 0.00 C ATOM 604 CG PRO A 39 -15.717 -19.909 8.429 1.00 0.00 C ATOM 605 CD PRO A 39 -15.459 -18.797 7.450 1.00 0.00 C ATOM 0 HA PRO A 39 -14.034 -21.307 5.936 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -15.375 -22.016 8.263 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -13.911 -21.055 8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.779 -20.148 8.477 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.409 -19.623 9.435 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -16.330 -18.152 7.336 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.633 -18.163 7.771 1.00 0.00 H new ATOM 613 N LYS A 40 -15.964 -22.070 4.527 1.00 0.00 N ATOM 614 CA LYS A 40 -16.972 -22.865 3.836 1.00 0.00 C ATOM 615 C LYS A 40 -16.501 -24.305 3.657 1.00 0.00 C ATOM 616 O LYS A 40 -15.563 -24.574 2.906 1.00 0.00 O ATOM 617 CB LYS A 40 -17.290 -22.248 2.472 1.00 0.00 C ATOM 618 CG LYS A 40 -18.417 -22.951 1.735 1.00 0.00 C ATOM 619 CD LYS A 40 -19.779 -22.476 2.214 1.00 0.00 C ATOM 620 CE LYS A 40 -20.239 -21.243 1.450 1.00 0.00 C ATOM 621 NZ LYS A 40 -20.544 -21.554 0.027 1.00 0.00 N ATOM 0 H LYS A 40 -15.191 -21.764 3.936 1.00 0.00 H new ATOM 0 HA LYS A 40 -17.876 -22.870 4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -17.555 -21.200 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -16.393 -22.271 1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -18.323 -22.768 0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -18.334 -24.028 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -20.509 -23.276 2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -19.733 -22.249 3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.126 -20.829 1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -19.465 -20.477 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.171 -20.821 -0.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -19.660 -21.579 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.015 -22.480 -0.033 1.00 0.00 H new ATOM 635 N THR A 41 -17.158 -25.228 4.352 1.00 0.00 N ATOM 636 CA THR A 41 -16.806 -26.640 4.269 1.00 0.00 C ATOM 637 C THR A 41 -17.993 -27.476 3.802 1.00 0.00 C ATOM 638 O THR A 41 -17.825 -28.600 3.327 1.00 0.00 O ATOM 639 CB THR A 41 -16.318 -27.178 5.628 1.00 0.00 C ATOM 640 OG1 THR A 41 -15.552 -26.175 6.305 1.00 0.00 O ATOM 641 CG2 THR A 41 -15.473 -28.429 5.442 1.00 0.00 C ATOM 0 H THR A 41 -17.936 -25.023 4.978 1.00 0.00 H new ATOM 0 HA THR A 41 -15.998 -26.722 3.542 1.00 0.00 H new ATOM 0 HB THR A 41 -17.191 -27.434 6.228 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.247 -26.524 7.169 1.00 0.00 H new ATOM 0 HG21 THR A 41 -15.140 -28.791 6.415 1.00 0.00 H new ATOM 0 HG22 THR A 41 -16.068 -29.200 4.952 1.00 0.00 H new ATOM 0 HG23 THR A 41 -14.605 -28.194 4.826 1.00 0.00 H new TER 649 THR A 41