USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -7.95! K(o=-7.9!,f=-3.3) USER MOD Single : A 24 ASN : amide:sc= -3.34 K(o=-3.3,f=-15!) USER MOD Single : A 32 HIS : no HE2:sc= -5.06! C(o=-5.1!,f=-6.2!) USER MOD Single : A 33 ASN : amide:sc= 2.34 K(o=2.3,f=-0.24) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 37 THR OG1 : rot 166:sc= 0.0568 USER MOD Single : A 38 THR OG1 : rot 7:sc= 0.54 USER MOD Single : A 45 LYS NZ :NH3+ 155:sc= -0.209 (180deg=-1.05) USER MOD Single : B 112 GLN : amide:sc= -0.0946 X(o=-0.095,f=-0.58) USER MOD Single : B 117 TYR OH : rot 180:sc= -1.47! USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.193 -4.970 -0.756 1.00 15.00 N ATOM 22 CA LEU A 13 -9.400 -3.872 -1.289 1.00 15.00 C ATOM 23 C LEU A 13 -9.363 -3.927 -2.812 1.00 15.00 C ATOM 24 O LEU A 13 -9.418 -5.009 -3.402 1.00 15.00 O ATOM 25 CB LEU A 13 -7.968 -3.922 -0.734 1.00 15.00 C ATOM 26 CG LEU A 13 -7.772 -3.356 0.682 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.331 -1.945 0.777 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.407 -4.257 1.733 1.00 15.00 C ATOM 0 HA LEU A 13 -9.867 -2.937 -0.980 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.634 -4.960 -0.738 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.316 -3.375 -1.415 1.00 15.00 H new ATOM 0 HG LEU A 13 -6.701 -3.319 0.880 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.183 -1.562 1.787 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.815 -1.301 0.065 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.396 -1.960 0.547 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.250 -3.828 2.723 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -9.476 -4.343 1.540 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -7.949 -5.245 1.689 1.00 15.00 H new ATOM 40 N PRO A 14 -9.276 -2.758 -3.468 1.00 15.00 N ATOM 41 CA PRO A 14 -9.093 -2.639 -4.910 1.00 15.00 C ATOM 42 C PRO A 14 -7.984 -3.460 -5.489 1.00 15.00 C ATOM 43 O PRO A 14 -6.968 -3.764 -4.862 1.00 15.00 O ATOM 44 CB PRO A 14 -8.784 -1.190 -5.108 1.00 15.00 C ATOM 45 CG PRO A 14 -9.635 -0.569 -4.123 1.00 15.00 C ATOM 46 CD PRO A 14 -9.422 -1.406 -2.883 1.00 15.00 C ATOM 0 HA PRO A 14 -9.984 -3.007 -5.419 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.731 -0.969 -4.935 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.018 -0.857 -6.119 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.359 0.472 -3.955 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.679 -0.575 -4.435 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.535 -1.100 -2.328 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.266 -1.344 -2.195 1.00 15.00 H new ATOM 54 N LYS A 15 -8.229 -3.787 -6.711 1.00 15.00 N ATOM 55 CA LYS A 15 -7.390 -4.699 -7.473 1.00 15.00 C ATOM 56 C LYS A 15 -5.988 -4.123 -7.646 1.00 15.00 C ATOM 57 O LYS A 15 -5.821 -3.011 -8.141 1.00 15.00 O ATOM 58 CB LYS A 15 -8.018 -4.984 -8.837 1.00 15.00 C ATOM 59 CG LYS A 15 -7.199 -5.930 -9.703 1.00 15.00 C ATOM 60 CD LYS A 15 -7.949 -6.320 -10.963 1.00 15.00 C ATOM 61 CE LYS A 15 -9.201 -7.116 -10.635 1.00 15.00 C ATOM 62 NZ LYS A 15 -9.988 -7.437 -11.851 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.029 -3.431 -7.235 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.311 -5.636 -6.921 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -9.010 -5.409 -8.688 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.151 -4.042 -9.369 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.256 -5.454 -9.972 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.953 -6.826 -9.133 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -8.221 -5.423 -11.519 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -7.298 -6.910 -11.608 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.921 -8.040 -10.129 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -9.821 -6.548 -9.941 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -10.834 -7.980 -11.584 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -10.277 -6.555 -12.320 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -9.406 -8.001 -12.503 1.00 15.00 H new ATOM 76 N GLY A 16 -4.989 -4.890 -7.234 1.00 15.00 N ATOM 77 CA GLY A 16 -3.613 -4.435 -7.303 1.00 15.00 C ATOM 78 C GLY A 16 -3.207 -3.656 -6.070 1.00 15.00 C ATOM 79 O GLY A 16 -2.049 -3.280 -5.920 1.00 15.00 O ATOM 0 H GLY A 16 -5.108 -5.827 -6.850 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.953 -5.294 -7.422 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.483 -3.809 -8.186 1.00 15.00 H new ATOM 83 N TRP A 17 -4.155 -3.406 -5.184 1.00 15.00 N ATOM 84 CA TRP A 17 -3.848 -2.760 -3.923 1.00 15.00 C ATOM 85 C TRP A 17 -3.515 -3.811 -2.890 1.00 15.00 C ATOM 86 O TRP A 17 -4.355 -4.629 -2.516 1.00 15.00 O ATOM 87 CB TRP A 17 -5.006 -1.900 -3.440 1.00 15.00 C ATOM 88 CG TRP A 17 -5.176 -0.630 -4.208 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.677 -0.489 -5.472 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.843 0.687 -3.758 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.714 0.836 -5.815 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.194 1.579 -4.789 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.290 1.201 -2.578 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -5.013 2.955 -4.678 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.107 2.568 -2.472 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.466 3.431 -3.517 1.00 15.00 C ATOM 0 H TRP A 17 -5.139 -3.640 -5.315 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.991 -2.104 -4.073 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.927 -2.479 -3.504 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.854 -1.660 -2.388 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.996 -1.303 -6.106 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.072 1.210 -6.694 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.012 0.543 -1.768 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.294 3.623 -5.479 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.680 2.978 -1.568 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.308 4.493 -3.404 1.00 15.00 H new ATOM 107 N GLU A 18 -2.279 -3.794 -2.457 1.00 15.00 N ATOM 108 CA GLU A 18 -1.775 -4.802 -1.558 1.00 15.00 C ATOM 109 C GLU A 18 -1.591 -4.264 -0.162 1.00 15.00 C ATOM 110 O GLU A 18 -1.175 -3.127 0.039 1.00 15.00 O ATOM 111 CB GLU A 18 -0.460 -5.345 -2.079 1.00 15.00 C ATOM 112 CG GLU A 18 -0.627 -6.532 -2.998 1.00 15.00 C ATOM 113 CD GLU A 18 -1.400 -7.661 -2.348 1.00 15.00 C ATOM 114 OE1 GLU A 18 -2.647 -7.651 -2.416 1.00 15.00 O ATOM 115 OE2 GLU A 18 -0.760 -8.562 -1.773 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.595 -3.083 -2.717 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.511 -5.604 -1.510 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.067 -4.553 -2.611 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.166 -5.633 -1.235 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.143 -6.216 -3.905 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.355 -6.895 -3.301 1.00 15.00 H new ATOM 122 N VAL A 19 -1.849 -5.130 0.785 1.00 15.00 N ATOM 123 CA VAL A 19 -1.784 -4.794 2.199 1.00 15.00 C ATOM 124 C VAL A 19 -0.736 -5.657 2.885 1.00 15.00 C ATOM 125 O VAL A 19 -1.007 -6.800 3.258 1.00 15.00 O ATOM 126 CB VAL A 19 -3.137 -5.014 2.912 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.130 -4.374 4.290 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.289 -4.493 2.068 1.00 15.00 C ATOM 0 H VAL A 19 -2.113 -6.098 0.603 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.524 -3.738 2.266 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.282 -6.086 3.042 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.092 -4.541 4.774 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.338 -4.818 4.893 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.954 -3.303 4.193 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.229 -4.660 2.593 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.157 -3.426 1.891 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.308 -5.019 1.114 1.00 15.00 H new ATOM 138 N ARG A 20 0.466 -5.128 3.030 1.00 15.00 N ATOM 139 CA ARG A 20 1.536 -5.884 3.656 1.00 15.00 C ATOM 140 C ARG A 20 1.920 -5.250 4.984 1.00 15.00 C ATOM 141 O ARG A 20 2.143 -4.050 5.059 1.00 15.00 O ATOM 142 CB ARG A 20 2.757 -5.957 2.738 1.00 15.00 C ATOM 143 CG ARG A 20 3.525 -7.262 2.881 1.00 15.00 C ATOM 144 CD ARG A 20 4.976 -7.120 2.465 1.00 15.00 C ATOM 145 NE ARG A 20 5.131 -6.358 1.227 1.00 15.00 N ATOM 146 CZ ARG A 20 5.917 -6.718 0.221 1.00 15.00 C ATOM 147 NH1 ARG A 20 6.440 -7.937 0.177 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 6.147 -5.865 -0.768 1.00 15.00 N ATOM 0 H ARG A 20 0.724 -4.189 2.727 1.00 15.00 H new ATOM 0 HA ARG A 20 1.178 -6.898 3.836 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.435 -5.842 1.703 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.423 -5.123 2.959 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.477 -7.599 3.917 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.048 -8.031 2.273 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.533 -6.628 3.263 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.412 -8.110 2.335 1.00 15.00 H new ATOM 0 HE ARG A 20 4.600 -5.493 1.130 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.239 -8.606 0.921 1.00 15.00 H new ATOM 0 HH12 ARG A 20 7.043 -8.205 -0.600 1.00 15.00 H new ATOM 0 HH21 ARG A 20 5.721 -4.939 -0.752 1.00 15.00 H new ATOM 0 HH22 ARG A 20 6.750 -6.135 -1.545 1.00 15.00 H new ATOM 162 N HIS A 21 1.991 -6.051 6.032 1.00 15.00 N ATOM 163 CA HIS A 21 2.415 -5.552 7.335 1.00 15.00 C ATOM 164 C HIS A 21 3.927 -5.720 7.444 1.00 15.00 C ATOM 165 O HIS A 21 4.424 -6.846 7.493 1.00 15.00 O ATOM 166 CB HIS A 21 1.719 -6.331 8.452 1.00 15.00 C ATOM 167 CG HIS A 21 1.243 -5.540 9.644 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.218 -6.105 10.898 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.687 -4.296 9.790 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.672 -5.271 11.754 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.337 -4.168 11.113 1.00 15.00 N ATOM 0 H HIS A 21 1.763 -7.045 6.011 1.00 15.00 H new ATOM 0 HA HIS A 21 2.147 -4.500 7.435 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.860 -6.845 8.022 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.405 -7.100 8.808 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.571 -7.034 11.129 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.550 -3.557 9.014 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.522 -5.458 12.807 1.00 15.00 H new ATOM 180 N ALA A 22 4.649 -4.607 7.427 1.00 15.00 N ATOM 181 CA ALA A 22 6.103 -4.621 7.506 1.00 15.00 C ATOM 182 C ALA A 22 6.557 -5.186 8.853 1.00 15.00 C ATOM 183 O ALA A 22 5.743 -5.317 9.765 1.00 15.00 O ATOM 184 CB ALA A 22 6.637 -3.207 7.297 1.00 15.00 C ATOM 0 H ALA A 22 4.245 -3.673 7.358 1.00 15.00 H new ATOM 0 HA ALA A 22 6.503 -5.265 6.723 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.725 -3.217 7.356 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.330 -2.843 6.316 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.238 -2.549 8.069 1.00 15.00 H new ATOM 190 N PRO A 23 7.848 -5.542 9.005 1.00 15.00 N ATOM 191 CA PRO A 23 8.387 -6.053 10.276 1.00 15.00 C ATOM 192 C PRO A 23 8.252 -5.056 11.430 1.00 15.00 C ATOM 193 O PRO A 23 8.377 -5.424 12.599 1.00 15.00 O ATOM 194 CB PRO A 23 9.866 -6.313 9.972 1.00 15.00 C ATOM 195 CG PRO A 23 9.942 -6.425 8.489 1.00 15.00 C ATOM 196 CD PRO A 23 8.876 -5.514 7.952 1.00 15.00 C ATOM 0 HA PRO A 23 7.842 -6.938 10.605 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.493 -5.500 10.339 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.213 -7.226 10.455 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.927 -6.131 8.125 1.00 15.00 H new ATOM 0 HG3 PRO A 23 9.776 -7.453 8.166 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.255 -4.505 7.786 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.485 -5.869 6.998 1.00 15.00 H new ATOM 204 N ASN A 24 8.032 -3.789 11.095 1.00 15.00 N ATOM 205 CA ASN A 24 7.776 -2.758 12.090 1.00 15.00 C ATOM 206 C ASN A 24 6.322 -2.837 12.527 1.00 15.00 C ATOM 207 O ASN A 24 5.898 -2.166 13.465 1.00 15.00 O ATOM 208 CB ASN A 24 8.125 -1.351 11.568 1.00 15.00 C ATOM 209 CG ASN A 24 7.433 -0.984 10.262 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.351 -1.475 9.950 1.00 15.00 O ATOM 211 ND2 ASN A 24 8.054 -0.101 9.491 1.00 15.00 N ATOM 0 H ASN A 24 8.026 -3.451 10.133 1.00 15.00 H new ATOM 0 HA ASN A 24 8.423 -2.937 12.949 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.857 -0.616 12.328 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.204 -1.285 11.426 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.634 0.190 8.608 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.952 0.287 9.781 1.00 15.00 H new ATOM 218 N GLY A 25 5.560 -3.639 11.795 1.00 15.00 N ATOM 219 CA GLY A 25 4.169 -3.848 12.100 1.00 15.00 C ATOM 220 C GLY A 25 3.283 -2.760 11.539 1.00 15.00 C ATOM 221 O GLY A 25 2.310 -2.346 12.166 1.00 15.00 O ATOM 0 H GLY A 25 5.894 -4.155 10.981 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.853 -4.811 11.699 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.041 -3.895 13.181 1.00 15.00 H new ATOM 225 N ARG A 26 3.634 -2.287 10.359 1.00 15.00 N ATOM 226 CA ARG A 26 2.806 -1.344 9.623 1.00 15.00 C ATOM 227 C ARG A 26 2.297 -1.997 8.348 1.00 15.00 C ATOM 228 O ARG A 26 3.085 -2.529 7.574 1.00 15.00 O ATOM 229 CB ARG A 26 3.606 -0.092 9.248 1.00 15.00 C ATOM 230 CG ARG A 26 3.636 1.003 10.305 1.00 15.00 C ATOM 231 CD ARG A 26 4.300 0.551 11.594 1.00 15.00 C ATOM 232 NE ARG A 26 4.543 1.676 12.494 1.00 15.00 N ATOM 233 CZ ARG A 26 5.438 1.671 13.479 1.00 15.00 C ATOM 234 NH1 ARG A 26 6.105 0.564 13.776 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 5.644 2.776 14.182 1.00 15.00 N ATOM 0 H ARG A 26 4.499 -2.543 9.882 1.00 15.00 H new ATOM 0 HA ARG A 26 1.970 -1.056 10.261 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.631 -0.389 9.027 1.00 15.00 H new ATOM 0 HB3 ARG A 26 3.190 0.323 8.330 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.168 1.869 9.911 1.00 15.00 H new ATOM 0 HG3 ARG A 26 2.617 1.325 10.519 1.00 15.00 H new ATOM 0 HD2 ARG A 26 3.668 -0.185 12.092 1.00 15.00 H new ATOM 0 HD3 ARG A 26 5.244 0.057 11.364 1.00 15.00 H new ATOM 0 HE ARG A 26 3.990 2.522 12.358 1.00 15.00 H new ATOM 0 HH11 ARG A 26 5.934 -0.292 13.248 1.00 15.00 H new ATOM 0 HH12 ARG A 26 6.789 0.568 14.532 1.00 15.00 H new ATOM 0 HH21 ARG A 26 5.118 3.623 13.967 1.00 15.00 H new ATOM 0 HH22 ARG A 26 6.328 2.779 14.938 1.00 15.00 H new ATOM 249 N PRO A 27 0.987 -1.934 8.082 1.00 15.00 N ATOM 250 CA PRO A 27 0.440 -2.404 6.827 1.00 15.00 C ATOM 251 C PRO A 27 0.440 -1.291 5.797 1.00 15.00 C ATOM 252 O PRO A 27 -0.383 -0.378 5.827 1.00 15.00 O ATOM 253 CB PRO A 27 -1.000 -2.789 7.175 1.00 15.00 C ATOM 254 CG PRO A 27 -1.359 -1.948 8.358 1.00 15.00 C ATOM 255 CD PRO A 27 -0.064 -1.506 9.008 1.00 15.00 C ATOM 0 HA PRO A 27 1.014 -3.228 6.403 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.671 -2.597 6.338 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.078 -3.851 7.409 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.949 -1.084 8.050 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.968 -2.515 9.062 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.045 -0.426 9.156 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.063 -1.965 9.989 1.00 15.00 H new ATOM 263 N PHE A 28 1.442 -1.347 4.937 1.00 15.00 N ATOM 264 CA PHE A 28 1.625 -0.354 3.905 1.00 15.00 C ATOM 265 C PHE A 28 0.969 -0.835 2.621 1.00 15.00 C ATOM 266 O PHE A 28 1.291 -1.908 2.102 1.00 15.00 O ATOM 267 CB PHE A 28 3.124 -0.027 3.711 1.00 15.00 C ATOM 268 CG PHE A 28 4.031 -1.195 3.365 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.195 -2.271 4.233 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.738 -1.207 2.170 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.033 -3.322 3.914 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.579 -2.259 1.853 1.00 15.00 C ATOM 273 CZ PHE A 28 5.726 -3.314 2.724 1.00 15.00 C ATOM 0 H PHE A 28 2.148 -2.083 4.938 1.00 15.00 H new ATOM 0 HA PHE A 28 1.143 0.576 4.205 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.211 0.719 2.921 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.494 0.434 4.627 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.659 -2.284 5.170 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.630 -0.384 1.479 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.145 -4.150 4.598 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.122 -2.252 0.919 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.383 -4.134 2.475 1.00 15.00 H new ATOM 283 N PHE A 29 0.036 -0.040 2.124 1.00 15.00 N ATOM 284 CA PHE A 29 -0.762 -0.421 0.982 1.00 15.00 C ATOM 285 C PHE A 29 -0.080 0.026 -0.290 1.00 15.00 C ATOM 286 O PHE A 29 0.137 1.221 -0.514 1.00 15.00 O ATOM 287 CB PHE A 29 -2.169 0.183 1.053 1.00 15.00 C ATOM 288 CG PHE A 29 -2.933 -0.164 2.300 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.586 0.383 3.526 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.001 -1.041 2.243 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.289 0.057 4.667 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.708 -1.368 3.382 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.350 -0.820 4.595 1.00 15.00 C ATOM 0 H PHE A 29 -0.185 0.881 2.502 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.860 -1.507 0.988 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.089 1.268 0.981 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.739 -0.153 0.187 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.756 1.072 3.588 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.285 -1.475 1.296 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -3.008 0.489 5.616 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.541 -2.053 3.323 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.900 -1.077 5.488 1.00 15.00 H new ATOM 303 N ILE A 30 0.277 -0.938 -1.107 1.00 15.00 N ATOM 304 CA ILE A 30 0.937 -0.651 -2.357 1.00 15.00 C ATOM 305 C ILE A 30 -0.041 -0.760 -3.498 1.00 15.00 C ATOM 306 O ILE A 30 -0.789 -1.724 -3.593 1.00 15.00 O ATOM 307 CB ILE A 30 2.098 -1.616 -2.641 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.974 -1.763 -1.418 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.927 -1.092 -3.806 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.945 -2.923 -1.492 1.00 15.00 C ATOM 0 H ILE A 30 0.120 -1.930 -0.927 1.00 15.00 H new ATOM 0 HA ILE A 30 1.332 0.361 -2.272 1.00 15.00 H new ATOM 0 HB ILE A 30 1.687 -2.593 -2.897 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.536 -0.840 -1.273 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.339 -1.890 -0.542 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.750 -1.779 -4.005 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.298 -1.012 -4.693 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.327 -0.110 -3.555 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.537 -2.961 -0.578 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.391 -3.855 -1.604 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.607 -2.789 -2.347 1.00 15.00 H new ATOM 322 N ASP A 31 -0.013 0.214 -4.361 1.00 15.00 N ATOM 323 CA ASP A 31 -0.770 0.145 -5.593 1.00 15.00 C ATOM 324 C ASP A 31 0.105 -0.492 -6.653 1.00 15.00 C ATOM 325 O ASP A 31 1.109 0.078 -7.075 1.00 15.00 O ATOM 326 CB ASP A 31 -1.248 1.521 -6.054 1.00 15.00 C ATOM 327 CG ASP A 31 -1.826 1.474 -7.456 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.901 0.869 -7.650 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.193 2.023 -8.374 1.00 15.00 O1- ATOM 0 H ASP A 31 0.526 1.072 -4.240 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.664 -0.454 -5.422 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.002 1.895 -5.362 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.415 2.223 -6.027 1.00 15.00 H new ATOM 334 N HIS A 32 -0.252 -1.701 -7.028 1.00 15.00 N ATOM 335 CA HIS A 32 0.543 -2.494 -7.947 1.00 15.00 C ATOM 336 C HIS A 32 0.102 -2.236 -9.388 1.00 15.00 C ATOM 337 O HIS A 32 0.582 -2.873 -10.326 1.00 15.00 O ATOM 338 CB HIS A 32 0.427 -3.985 -7.567 1.00 15.00 C ATOM 339 CG HIS A 32 1.092 -4.327 -6.246 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.759 -5.514 -5.999 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.181 -3.626 -5.088 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.216 -5.508 -4.751 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.875 -4.380 -4.187 1.00 15.00 N ATOM 0 H HIS A 32 -1.102 -2.164 -6.706 1.00 15.00 H new ATOM 0 HA HIS A 32 1.592 -2.205 -7.875 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.627 -4.258 -7.515 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.874 -4.589 -8.357 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.881 -6.274 -6.669 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.773 -2.642 -4.910 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.776 -6.303 -4.281 1.00 15.00 H new ATOM 352 N ASN A 33 -0.803 -1.272 -9.552 1.00 15.00 N ATOM 353 CA ASN A 33 -1.266 -0.868 -10.878 1.00 15.00 C ATOM 354 C ASN A 33 -0.390 0.250 -11.429 1.00 15.00 C ATOM 355 O ASN A 33 0.428 0.033 -12.322 1.00 15.00 O ATOM 356 CB ASN A 33 -2.719 -0.379 -10.844 1.00 15.00 C ATOM 357 CG ASN A 33 -3.677 -1.377 -10.234 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.202 -2.255 -10.918 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.937 -1.228 -8.946 1.00 15.00 N ATOM 0 H ASN A 33 -1.230 -0.756 -8.783 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.203 -1.746 -11.520 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.768 0.552 -10.279 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -3.042 -0.152 -11.860 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.595 -1.855 -8.483 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.479 -0.486 -8.416 1.00 15.00 H new ATOM 366 N THR A 34 -0.538 1.433 -10.849 1.00 15.00 N ATOM 367 CA THR A 34 0.119 2.635 -11.340 1.00 15.00 C ATOM 368 C THR A 34 1.380 2.916 -10.525 1.00 15.00 C ATOM 369 O THR A 34 2.181 3.792 -10.863 1.00 15.00 O ATOM 370 CB THR A 34 -0.840 3.839 -11.244 1.00 15.00 C ATOM 371 OG1 THR A 34 -2.153 3.448 -11.678 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.358 4.993 -12.103 1.00 15.00 C ATOM 0 H THR A 34 -1.118 1.586 -10.024 1.00 15.00 H new ATOM 0 HA THR A 34 0.396 2.480 -12.383 1.00 15.00 H new ATOM 0 HB THR A 34 -0.869 4.165 -10.204 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.760 4.214 -11.614 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.054 5.827 -12.015 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.630 5.308 -11.768 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.304 4.674 -13.144 1.00 15.00 H new ATOM 380 N LYS A 35 1.530 2.142 -9.452 1.00 15.00 N ATOM 381 CA LYS A 35 2.668 2.226 -8.539 1.00 15.00 C ATOM 382 C LYS A 35 2.544 3.419 -7.615 1.00 15.00 C ATOM 383 O LYS A 35 2.864 4.555 -7.966 1.00 15.00 O ATOM 384 CB LYS A 35 4.000 2.244 -9.266 1.00 15.00 C ATOM 385 CG LYS A 35 4.182 1.072 -10.199 1.00 15.00 C ATOM 386 CD LYS A 35 5.644 0.837 -10.453 1.00 15.00 C ATOM 387 CE LYS A 35 5.858 -0.221 -11.520 1.00 15.00 C ATOM 388 NZ LYS A 35 7.263 -0.253 -11.998 1.00 15.00 N1+ ATOM 0 H LYS A 35 0.852 1.427 -9.188 1.00 15.00 H new ATOM 0 HA LYS A 35 2.647 1.318 -7.936 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.084 3.170 -9.835 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.807 2.246 -8.533 1.00 15.00 H new ATOM 0 HG2 LYS A 35 3.732 0.179 -9.766 1.00 15.00 H new ATOM 0 HG3 LYS A 35 3.667 1.263 -11.141 1.00 15.00 H new ATOM 0 HD2 LYS A 35 6.115 1.769 -10.764 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.130 0.527 -9.528 1.00 15.00 H new ATOM 0 HE2 LYS A 35 5.589 -1.199 -11.120 1.00 15.00 H new ATOM 0 HE3 LYS A 35 5.193 -0.027 -12.362 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 7.365 -0.989 -12.726 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 7.513 0.672 -12.403 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 7.896 -0.464 -11.200 1.00 15.00 H new ATOM 402 N THR A 36 2.052 3.126 -6.436 1.00 15.00 N ATOM 403 CA THR A 36 1.756 4.129 -5.422 1.00 15.00 C ATOM 404 C THR A 36 1.922 3.510 -4.046 1.00 15.00 C ATOM 405 O THR A 36 1.760 2.305 -3.894 1.00 15.00 O ATOM 406 CB THR A 36 0.325 4.690 -5.535 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.107 4.721 -6.902 1.00 15.00 O ATOM 408 CG2 THR A 36 0.256 6.097 -4.957 1.00 15.00 C ATOM 0 H THR A 36 1.840 2.173 -6.142 1.00 15.00 H new ATOM 0 HA THR A 36 2.451 4.955 -5.577 1.00 15.00 H new ATOM 0 HB THR A 36 -0.334 4.032 -4.969 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.018 5.079 -6.949 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.762 6.477 -5.045 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.545 6.073 -3.906 1.00 15.00 H new ATOM 0 HG23 THR A 36 0.936 6.749 -5.505 1.00 15.00 H new ATOM 416 N THR A 37 2.282 4.303 -3.063 1.00 15.00 N ATOM 417 CA THR A 37 2.432 3.796 -1.711 1.00 15.00 C ATOM 418 C THR A 37 1.734 4.701 -0.696 1.00 15.00 C ATOM 419 O THR A 37 1.908 5.920 -0.709 1.00 15.00 O ATOM 420 CB THR A 37 3.915 3.611 -1.349 1.00 15.00 C ATOM 421 OG1 THR A 37 4.686 4.743 -1.771 1.00 15.00 O ATOM 422 CG2 THR A 37 4.465 2.352 -1.994 1.00 15.00 C ATOM 0 H THR A 37 2.477 5.299 -3.170 1.00 15.00 H new ATOM 0 HA THR A 37 1.951 2.819 -1.673 1.00 15.00 H new ATOM 0 HB THR A 37 3.988 3.519 -0.265 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.569 4.714 -1.346 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.516 2.236 -1.728 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.903 1.487 -1.641 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.371 2.428 -3.077 1.00 15.00 H new ATOM 430 N THR A 38 0.919 4.095 0.162 1.00 15.00 N ATOM 431 CA THR A 38 0.136 4.836 1.141 1.00 15.00 C ATOM 432 C THR A 38 -0.092 3.967 2.388 1.00 15.00 C ATOM 433 O THR A 38 -0.119 2.744 2.289 1.00 15.00 O ATOM 434 CB THR A 38 -1.215 5.277 0.514 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.900 6.217 1.346 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.121 4.082 0.258 1.00 15.00 C ATOM 0 H THR A 38 0.784 3.085 0.197 1.00 15.00 H new ATOM 0 HA THR A 38 0.680 5.732 1.441 1.00 15.00 H new ATOM 0 HB THR A 38 -0.977 5.756 -0.436 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.321 6.475 2.093 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.058 4.424 -0.181 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.629 3.393 -0.428 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.326 3.572 1.199 1.00 15.00 H new ATOM 444 N TRP A 39 -0.215 4.584 3.560 1.00 15.00 N ATOM 445 CA TRP A 39 -0.478 3.830 4.790 1.00 15.00 C ATOM 446 C TRP A 39 -1.956 3.853 5.095 1.00 15.00 C ATOM 447 O TRP A 39 -2.487 2.999 5.804 1.00 15.00 O ATOM 448 CB TRP A 39 0.229 4.436 5.997 1.00 15.00 C ATOM 449 CG TRP A 39 1.658 4.786 5.783 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.140 5.974 5.329 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.787 3.952 6.041 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.515 5.938 5.295 1.00 15.00 N ATOM 453 CE2 TRP A 39 3.936 4.699 5.727 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.938 2.642 6.507 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.222 4.175 5.875 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.208 2.127 6.649 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.335 2.890 6.335 1.00 15.00 C ATOM 0 H TRP A 39 -0.138 5.593 3.688 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.111 2.818 4.621 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.308 5.336 6.299 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.164 3.733 6.827 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.534 6.819 5.039 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.122 6.702 4.999 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.073 2.044 6.752 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.096 4.762 5.635 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.334 1.117 7.009 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.317 2.457 6.458 1.00 15.00 H new ATOM 468 N GLU A 40 -2.594 4.889 4.600 1.00 15.00 N ATOM 469 CA GLU A 40 -3.981 5.152 4.893 1.00 15.00 C ATOM 470 C GLU A 40 -4.877 4.404 3.922 1.00 15.00 C ATOM 471 O GLU A 40 -4.734 4.508 2.704 1.00 15.00 O ATOM 472 CB GLU A 40 -4.253 6.662 4.870 1.00 15.00 C ATOM 473 CG GLU A 40 -3.451 7.419 3.827 1.00 15.00 C ATOM 474 CD GLU A 40 -2.019 7.682 4.259 1.00 15.00 C ATOM 475 OE1 GLU A 40 -1.820 8.438 5.231 1.00 15.00 O ATOM 476 OE2 GLU A 40 -1.087 7.141 3.627 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.162 5.575 3.981 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.209 4.791 5.896 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.315 6.827 4.687 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -4.032 7.075 5.854 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.446 6.851 2.897 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.942 8.369 3.617 1.00 15.00 H new ATOM 483 N ASP A 41 -5.794 3.651 4.494 1.00 15.00 N ATOM 484 CA ASP A 41 -6.681 2.761 3.749 1.00 15.00 C ATOM 485 C ASP A 41 -7.423 3.498 2.639 1.00 15.00 C ATOM 486 O ASP A 41 -8.066 4.521 2.882 1.00 15.00 O ATOM 487 CB ASP A 41 -7.699 2.121 4.697 1.00 15.00 C ATOM 488 CG ASP A 41 -7.055 1.322 5.810 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.612 1.937 6.808 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.017 0.082 5.707 1.00 15.00 O1- ATOM 0 H ASP A 41 -5.952 3.635 5.502 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.060 1.991 3.291 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.322 2.902 5.132 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.359 1.469 4.125 1.00 15.00 H new ATOM 495 N PRO A 42 -7.366 2.966 1.405 1.00 15.00 N ATOM 496 CA PRO A 42 -8.087 3.534 0.261 1.00 15.00 C ATOM 497 C PRO A 42 -9.602 3.444 0.437 1.00 15.00 C ATOM 498 O PRO A 42 -10.369 4.017 -0.335 1.00 15.00 O ATOM 499 CB PRO A 42 -7.626 2.682 -0.925 1.00 15.00 C ATOM 500 CG PRO A 42 -7.158 1.406 -0.318 1.00 15.00 C ATOM 501 CD PRO A 42 -6.582 1.778 1.022 1.00 15.00 C ATOM 0 HA PRO A 42 -7.876 4.596 0.133 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.441 2.510 -1.629 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -6.826 3.174 -1.478 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.981 0.700 -0.208 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.408 0.926 -0.947 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.693 0.971 1.746 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.517 2.002 0.955 1.00 15.00 H new ATOM 509 N ARG A 43 -10.024 2.701 1.454 1.00 15.00 N ATOM 510 CA ARG A 43 -11.439 2.530 1.752 1.00 15.00 C ATOM 511 C ARG A 43 -12.035 3.797 2.352 1.00 15.00 C ATOM 512 O ARG A 43 -13.251 3.911 2.504 1.00 15.00 O ATOM 513 CB ARG A 43 -11.646 1.344 2.696 1.00 15.00 C ATOM 514 CG ARG A 43 -11.454 -0.003 2.020 1.00 15.00 C ATOM 515 CD ARG A 43 -12.384 -0.149 0.825 1.00 15.00 C ATOM 516 NE ARG A 43 -13.778 0.104 1.189 1.00 15.00 N ATOM 517 CZ ARG A 43 -14.656 0.721 0.402 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.276 1.222 -0.770 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -15.913 0.865 0.806 1.00 15.00 N ATOM 0 H ARG A 43 -9.400 2.204 2.090 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.957 2.328 0.814 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -10.949 1.427 3.530 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.651 1.393 3.114 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -10.419 -0.107 1.695 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -11.645 -0.803 2.735 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -12.081 0.545 0.041 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.292 -1.154 0.413 1.00 15.00 H new ATOM 0 HE ARG A 43 -14.097 -0.213 2.104 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -13.305 1.135 -1.071 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -14.955 1.693 -1.367 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -16.201 0.504 1.715 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -16.590 1.337 0.207 1.00 15.00 H new ATOM 533 N LEU A 44 -11.175 4.747 2.692 1.00 15.00 N ATOM 534 CA LEU A 44 -11.624 6.017 3.242 1.00 15.00 C ATOM 535 C LEU A 44 -12.128 6.934 2.139 1.00 15.00 C ATOM 536 O LEU A 44 -12.709 7.992 2.393 1.00 15.00 O ATOM 537 CB LEU A 44 -10.510 6.685 4.052 1.00 15.00 C ATOM 538 CG LEU A 44 -9.998 5.871 5.245 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.882 6.611 5.964 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.133 5.566 6.207 1.00 15.00 C ATOM 0 H LEU A 44 -10.163 4.662 2.596 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.455 5.820 3.919 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.672 6.892 3.387 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.873 7.646 4.416 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.598 4.930 4.867 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.534 6.014 6.807 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -8.055 6.781 5.274 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.255 7.569 6.327 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.751 4.987 7.048 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.561 6.499 6.573 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.903 4.992 5.691 1.00 15.00 H new ATOM 552 N LYS A 45 -11.882 6.518 0.921 1.00 15.00 N ATOM 553 CA LYS A 45 -12.297 7.267 -0.249 1.00 15.00 C ATOM 554 C LYS A 45 -13.533 6.635 -0.884 1.00 15.00 C ATOM 555 O LYS A 45 -13.416 5.538 -1.464 1.00 15.00 O ATOM 556 CB LYS A 45 -11.160 7.358 -1.269 1.00 15.00 C ATOM 557 CG LYS A 45 -11.565 8.088 -2.535 1.00 15.00 C ATOM 558 CD LYS A 45 -12.088 9.486 -2.233 1.00 15.00 C ATOM 559 CE LYS A 45 -13.107 9.931 -3.265 1.00 15.00 C ATOM 560 NZ LYS A 45 -14.275 9.013 -3.318 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.389 5.651 0.708 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.552 8.277 0.071 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.311 7.870 -0.816 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.826 6.352 -1.525 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -10.709 8.156 -3.206 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -12.333 7.516 -3.056 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -12.542 9.500 -1.242 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -11.257 10.191 -2.213 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -13.447 10.939 -3.029 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -12.635 9.976 -4.246 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -15.104 9.526 -3.681 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -14.060 8.214 -3.948 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -14.480 8.656 -2.363 1.00 15.00 H new ATOM 575 N GLN B 112 6.720 6.309 7.943 1.00 15.00 N ATOM 576 CA GLN B 112 7.152 7.419 7.071 1.00 15.00 C ATOM 577 C GLN B 112 7.725 6.862 5.773 1.00 15.00 C ATOM 578 O GLN B 112 8.727 6.151 5.790 1.00 15.00 O ATOM 579 CB GLN B 112 8.183 8.289 7.801 1.00 15.00 C ATOM 580 CG GLN B 112 8.502 9.595 7.090 1.00 15.00 C ATOM 581 CD GLN B 112 9.905 9.633 6.513 1.00 15.00 C ATOM 582 OE1 GLN B 112 10.468 8.604 6.143 1.00 15.00 O ATOM 583 NE2 GLN B 112 10.481 10.822 6.444 1.00 15.00 N ATOM 0 HA GLN B 112 6.293 8.044 6.827 1.00 15.00 H new ATOM 0 HB2 GLN B 112 7.812 8.513 8.801 1.00 15.00 H new ATOM 0 HB3 GLN B 112 9.104 7.719 7.923 1.00 15.00 H new ATOM 0 HG2 GLN B 112 7.781 9.750 6.287 1.00 15.00 H new ATOM 0 HG3 GLN B 112 8.381 10.422 7.790 1.00 15.00 H new ATOM 0 HE21 GLN B 112 9.979 11.651 6.762 1.00 15.00 H new ATOM 0 HE22 GLN B 112 11.427 10.910 6.073 1.00 15.00 H new ATOM 592 N ILE B 113 7.061 7.179 4.660 1.00 15.00 N ATOM 593 CA ILE B 113 7.450 6.704 3.328 1.00 15.00 C ATOM 594 C ILE B 113 7.236 5.191 3.188 1.00 15.00 C ATOM 595 O ILE B 113 8.051 4.387 3.645 1.00 15.00 O ATOM 596 CB ILE B 113 8.914 7.070 2.978 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.093 8.592 2.989 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.299 6.503 1.617 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.511 9.046 2.700 1.00 15.00 C ATOM 0 H ILE B 113 6.234 7.776 4.656 1.00 15.00 H new ATOM 0 HA ILE B 113 6.801 7.216 2.618 1.00 15.00 H new ATOM 0 HB ILE B 113 9.570 6.632 3.730 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.423 9.032 2.250 1.00 15.00 H new ATOM 0 HG13 ILE B 113 8.790 8.977 3.963 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.331 6.771 1.390 1.00 15.00 H new ATOM 0 HG22 ILE B 113 9.202 5.418 1.634 1.00 15.00 H new ATOM 0 HG23 ILE B 113 8.640 6.914 0.852 1.00 15.00 H new ATOM 0 HD11 ILE B 113 10.557 10.135 2.725 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.185 8.637 3.453 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.812 8.693 1.714 1.00 15.00 H new ATOM 611 N PRO B 114 6.109 4.785 2.579 1.00 15.00 N ATOM 612 CA PRO B 114 5.803 3.375 2.347 1.00 15.00 C ATOM 613 C PRO B 114 6.635 2.788 1.208 1.00 15.00 C ATOM 614 O PRO B 114 6.618 3.308 0.091 1.00 15.00 O ATOM 615 CB PRO B 114 4.314 3.368 1.973 1.00 15.00 C ATOM 616 CG PRO B 114 3.832 4.774 2.141 1.00 15.00 C ATOM 617 CD PRO B 114 5.043 5.657 2.076 1.00 15.00 C ATOM 0 HA PRO B 114 6.031 2.767 3.223 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.172 3.029 0.947 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.755 2.686 2.614 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.120 5.035 1.358 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.316 4.895 3.093 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.243 5.995 1.059 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.926 6.549 2.691 1.00 15.00 H new ATOM 625 N PRO B 115 7.407 1.726 1.488 1.00 15.00 N ATOM 626 CA PRO B 115 8.159 0.994 0.455 1.00 15.00 C ATOM 627 C PRO B 115 7.259 0.364 -0.610 1.00 15.00 C ATOM 628 O PRO B 115 6.323 -0.360 -0.280 1.00 15.00 O ATOM 629 CB PRO B 115 8.849 -0.123 1.244 1.00 15.00 C ATOM 630 CG PRO B 115 8.889 0.356 2.651 1.00 15.00 C ATOM 631 CD PRO B 115 7.647 1.173 2.835 1.00 15.00 C ATOM 0 HA PRO B 115 8.831 1.661 -0.085 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.298 -1.060 1.163 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.853 -0.310 0.864 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.915 -0.481 3.349 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.782 0.953 2.836 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.810 0.563 3.175 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.789 1.961 3.575 1.00 15.00 H new ATOM 639 N PRO B 116 7.495 0.662 -1.901 1.00 15.00 N ATOM 640 CA PRO B 116 6.926 -0.009 -3.009 1.00 15.00 C ATOM 641 C PRO B 116 7.019 -1.476 -2.960 1.00 15.00 C ATOM 642 O PRO B 116 7.583 -2.147 -2.093 1.00 15.00 O ATOM 643 CB PRO B 116 7.748 0.465 -4.230 1.00 15.00 C ATOM 644 CG PRO B 116 8.870 1.178 -3.623 1.00 15.00 C ATOM 645 CD PRO B 116 8.239 1.757 -2.426 1.00 15.00 C ATOM 0 HA PRO B 116 5.861 0.222 -3.038 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.086 -0.374 -4.838 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.163 1.115 -4.881 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.692 0.509 -3.370 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.275 1.944 -4.284 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.980 2.121 -1.714 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.596 2.601 -2.676 1.00 15.00 H new ATOM 653 N TYR B 117 6.485 -1.884 -4.001 1.00 15.00 N ATOM 654 CA TYR B 117 6.374 -3.286 -4.357 1.00 15.00 C ATOM 655 C TYR B 117 7.509 -3.669 -5.303 1.00 15.00 C ATOM 656 O TYR B 117 7.844 -2.922 -6.222 1.00 15.00 O ATOM 657 CB TYR B 117 5.010 -3.584 -4.997 1.00 15.00 C ATOM 658 CG TYR B 117 4.969 -3.462 -6.504 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.719 -2.248 -7.128 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.186 -4.577 -7.299 1.00 15.00 C ATOM 661 CE1 TYR B 117 4.688 -2.153 -8.505 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.161 -4.494 -8.670 1.00 15.00 C ATOM 663 CZ TYR B 117 4.910 -3.279 -9.273 1.00 15.00 C ATOM 664 OH TYR B 117 4.885 -3.182 -10.643 1.00 15.00 O ATOM 0 H TYR B 117 6.078 -1.257 -4.695 1.00 15.00 H new ATOM 0 HA TYR B 117 6.452 -3.884 -3.449 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.710 -4.595 -4.721 1.00 15.00 H new ATOM 0 HB3 TYR B 117 4.271 -2.905 -4.573 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.546 -1.366 -6.529 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.379 -5.531 -6.831 1.00 15.00 H new ATOM 0 HE1 TYR B 117 4.491 -1.203 -8.979 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.337 -5.374 -9.271 1.00 15.00 H new ATOM 0 HH TYR B 117 5.061 -4.062 -11.037 1.00 15.00 H new ATOM 674 N VAL B 118 8.098 -4.824 -5.062 1.00 15.00 N ATOM 675 CA VAL B 118 9.091 -5.383 -5.962 1.00 15.00 C ATOM 676 C VAL B 118 8.577 -6.717 -6.501 1.00 15.00 C ATOM 677 O VAL B 118 9.100 -7.270 -7.468 1.00 15.00 O ATOM 678 CB VAL B 118 10.453 -5.578 -5.249 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.365 -6.650 -4.173 1.00 15.00 C ATOM 680 CG2 VAL B 118 11.549 -5.907 -6.250 1.00 15.00 C ATOM 0 H VAL B 118 7.904 -5.399 -4.242 1.00 15.00 H new ATOM 0 HA VAL B 118 9.251 -4.687 -6.786 1.00 15.00 H new ATOM 0 HB VAL B 118 10.708 -4.637 -4.762 1.00 15.00 H new ATOM 0 HG11 VAL B 118 11.336 -6.763 -3.692 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.623 -6.359 -3.429 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.072 -7.597 -4.626 1.00 15.00 H new ATOM 0 HG21 VAL B 118 12.495 -6.039 -5.724 1.00 15.00 H new ATOM 0 HG22 VAL B 118 11.296 -6.827 -6.778 1.00 15.00 H new ATOM 0 HG23 VAL B 118 11.644 -5.092 -6.967 1.00 15.00 H new ATOM 690 N GLU B 119 7.523 -7.209 -5.859 1.00 15.00 N ATOM 691 CA GLU B 119 6.897 -8.470 -6.225 1.00 15.00 C ATOM 692 C GLU B 119 5.891 -8.280 -7.356 1.00 15.00 C ATOM 693 O GLU B 119 4.871 -7.618 -7.182 1.00 15.00 O ATOM 694 CB GLU B 119 6.211 -9.118 -5.009 1.00 15.00 C ATOM 695 CG GLU B 119 5.686 -8.133 -3.964 1.00 15.00 C ATOM 696 CD GLU B 119 6.789 -7.577 -3.095 1.00 15.00 C ATOM 697 OE1 GLU B 119 7.371 -8.341 -2.300 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 7.077 -6.368 -3.202 1.00 15.00 O ATOM 0 H GLU B 119 7.079 -6.742 -5.068 1.00 15.00 H new ATOM 0 HA GLU B 119 7.685 -9.136 -6.576 1.00 15.00 H new ATOM 0 HB2 GLU B 119 5.379 -9.728 -5.362 1.00 15.00 H new ATOM 0 HB3 GLU B 119 6.919 -9.792 -4.528 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.174 -7.312 -4.466 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.948 -8.632 -3.336 1.00 15.00 H new