USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 THR OG1 : rot -122:sc= 0.844 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -3.35! C(o=-2.5!,f=-2.7!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -71:sc= 1.28 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.9!) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.577 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -3.96 K(o=-4,f=-6.3) USER MOD Single : A 65 LYS NZ :NH3+ -141:sc= -0.076 (180deg=-1.25) USER MOD Single : A 66 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.2) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 HIS : no HD1:sc= -0.833 K(o=-0.83,f=-1.8) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 6.335 3.097 -11.781 1.00 11.25 N ATOM 70 CA GLN A 25 7.245 3.483 -12.852 1.00 43.11 C ATOM 71 C GLN A 25 6.823 4.810 -13.474 1.00 12.11 C ATOM 72 O GLN A 25 7.661 5.586 -13.935 1.00 34.43 O ATOM 73 CB GLN A 25 7.293 2.395 -13.926 1.00 53.13 C ATOM 74 CG GLN A 25 5.920 1.975 -14.428 1.00 4.22 C ATOM 75 CD GLN A 25 5.994 1.074 -15.645 1.00 24.15 C ATOM 76 OE1 GLN A 25 6.569 -0.014 -15.592 1.00 2.33 O ATOM 77 NE2 GLN A 25 5.411 1.522 -16.750 1.00 43.31 N ATOM 0 HA GLN A 25 8.240 3.604 -12.423 1.00 43.11 H new ATOM 0 HB2 GLN A 25 7.885 2.753 -14.768 1.00 53.13 H new ATOM 0 HB3 GLN A 25 7.807 1.522 -13.524 1.00 53.13 H new ATOM 0 HG2 GLN A 25 5.388 1.458 -13.630 1.00 4.22 H new ATOM 0 HG3 GLN A 25 5.340 2.864 -14.674 1.00 4.22 H new ATOM 0 HE21 GLN A 25 4.946 2.430 -16.749 1.00 43.31 H new ATOM 0 HE22 GLN A 25 5.428 0.959 -17.600 1.00 43.31 H new ATOM 86 N ASP A 26 5.519 5.064 -13.484 1.00 10.42 N ATOM 87 CA ASP A 26 4.985 6.298 -14.049 1.00 11.34 C ATOM 88 C ASP A 26 4.860 7.377 -12.977 1.00 44.11 C ATOM 89 O ASP A 26 3.839 8.060 -12.884 1.00 64.21 O ATOM 90 CB ASP A 26 3.621 6.041 -14.692 1.00 45.42 C ATOM 91 CG ASP A 26 3.368 6.937 -15.889 1.00 64.32 C ATOM 92 OD1 ASP A 26 3.448 8.173 -15.732 1.00 72.13 O ATOM 93 OD2 ASP A 26 3.090 6.401 -16.983 1.00 2.22 O ATOM 0 H ASP A 26 4.812 4.432 -13.107 1.00 10.42 H new ATOM 0 HA ASP A 26 5.679 6.649 -14.813 1.00 11.34 H new ATOM 0 HB2 ASP A 26 3.560 4.998 -15.003 1.00 45.42 H new ATOM 0 HB3 ASP A 26 2.837 6.199 -13.951 1.00 45.42 H new ATOM 98 N LEU A 27 5.905 7.525 -12.170 1.00 33.24 N ATOM 99 CA LEU A 27 5.912 8.520 -11.103 1.00 44.11 C ATOM 100 C LEU A 27 6.718 9.749 -11.511 1.00 43.21 C ATOM 101 O LEU A 27 7.917 9.658 -11.776 1.00 61.00 O ATOM 102 CB LEU A 27 6.492 7.919 -9.822 1.00 31.35 C ATOM 103 CG LEU A 27 6.840 8.911 -8.712 1.00 0.41 C ATOM 104 CD1 LEU A 27 5.934 8.706 -7.508 1.00 31.31 C ATOM 105 CD2 LEU A 27 8.302 8.773 -8.312 1.00 34.14 C ATOM 0 H LEU A 27 6.758 6.969 -12.234 1.00 33.24 H new ATOM 0 HA LEU A 27 4.882 8.827 -10.919 1.00 44.11 H new ATOM 0 HB2 LEU A 27 5.776 7.198 -9.426 1.00 31.35 H new ATOM 0 HB3 LEU A 27 7.393 7.364 -10.081 1.00 31.35 H new ATOM 0 HG LEU A 27 6.682 9.921 -9.091 1.00 0.41 H new ATOM 0 HD11 LEU A 27 6.197 9.421 -6.729 1.00 31.31 H new ATOM 0 HD12 LEU A 27 4.896 8.857 -7.804 1.00 31.31 H new ATOM 0 HD13 LEU A 27 6.059 7.692 -7.127 1.00 31.31 H new ATOM 0 HD21 LEU A 27 8.532 9.487 -7.521 1.00 34.14 H new ATOM 0 HD22 LEU A 27 8.487 7.761 -7.952 1.00 34.14 H new ATOM 0 HD23 LEU A 27 8.936 8.972 -9.176 1.00 34.14 H new ATOM 117 N ASP A 28 6.053 10.898 -11.558 1.00 34.15 N ATOM 118 CA ASP A 28 6.707 12.147 -11.930 1.00 25.41 C ATOM 119 C ASP A 28 8.025 12.314 -11.180 1.00 22.13 C ATOM 120 O ASP A 28 8.094 12.093 -9.970 1.00 43.12 O ATOM 121 CB ASP A 28 5.788 13.335 -11.643 1.00 22.25 C ATOM 122 CG ASP A 28 5.931 14.439 -12.671 1.00 52.13 C ATOM 123 OD1 ASP A 28 5.690 14.170 -13.867 1.00 5.43 O ATOM 124 OD2 ASP A 28 6.284 15.572 -12.281 1.00 53.02 O ATOM 0 H ASP A 28 5.060 10.990 -11.343 1.00 34.15 H new ATOM 0 HA ASP A 28 6.919 12.113 -12.999 1.00 25.41 H new ATOM 0 HB2 ASP A 28 4.753 12.993 -11.623 1.00 22.25 H new ATOM 0 HB3 ASP A 28 6.012 13.733 -10.653 1.00 22.25 H new ATOM 129 N ILE A 29 9.068 12.704 -11.905 1.00 73.02 N ATOM 130 CA ILE A 29 10.383 12.901 -11.308 1.00 33.51 C ATOM 131 C ILE A 29 10.333 13.949 -10.202 1.00 0.20 C ATOM 132 O ILE A 29 11.212 14.001 -9.342 1.00 52.31 O ATOM 133 CB ILE A 29 11.421 13.330 -12.361 1.00 52.42 C ATOM 134 CG1 ILE A 29 12.828 13.304 -11.762 1.00 65.01 C ATOM 135 CG2 ILE A 29 11.092 14.717 -12.894 1.00 10.01 C ATOM 136 CD1 ILE A 29 13.250 11.937 -11.271 1.00 5.03 C ATOM 0 H ILE A 29 9.028 12.890 -12.907 1.00 73.02 H new ATOM 0 HA ILE A 29 10.684 11.943 -10.884 1.00 33.51 H new ATOM 0 HB ILE A 29 11.387 12.625 -13.192 1.00 52.42 H new ATOM 0 HG12 ILE A 29 13.540 13.647 -12.512 1.00 65.01 H new ATOM 0 HG13 ILE A 29 12.874 14.009 -10.932 1.00 65.01 H new ATOM 0 HG21 ILE A 29 11.835 15.007 -13.637 1.00 10.01 H new ATOM 0 HG22 ILE A 29 10.104 14.705 -13.354 1.00 10.01 H new ATOM 0 HG23 ILE A 29 11.102 15.434 -12.073 1.00 10.01 H new ATOM 0 HD11 ILE A 29 14.258 11.993 -10.859 1.00 5.03 H new ATOM 0 HD12 ILE A 29 12.560 11.599 -10.497 1.00 5.03 H new ATOM 0 HD13 ILE A 29 13.237 11.232 -12.102 1.00 5.03 H new ATOM 148 N ALA A 30 9.298 14.782 -10.230 1.00 12.10 N ATOM 149 CA ALA A 30 9.131 15.827 -9.228 1.00 12.23 C ATOM 150 C ALA A 30 8.651 15.245 -7.902 1.00 53.25 C ATOM 151 O ALA A 30 9.036 15.714 -6.831 1.00 62.52 O ATOM 152 CB ALA A 30 8.157 16.885 -9.725 1.00 41.14 C ATOM 0 H ALA A 30 8.562 14.753 -10.936 1.00 12.10 H new ATOM 0 HA ALA A 30 10.102 16.293 -9.060 1.00 12.23 H new ATOM 0 HB1 ALA A 30 8.042 17.659 -8.966 1.00 41.14 H new ATOM 0 HB2 ALA A 30 8.541 17.331 -10.643 1.00 41.14 H new ATOM 0 HB3 ALA A 30 7.189 16.424 -9.923 1.00 41.14 H new ATOM 158 N VAL A 31 7.806 14.222 -7.982 1.00 63.32 N ATOM 159 CA VAL A 31 7.274 13.575 -6.789 1.00 14.43 C ATOM 160 C VAL A 31 8.327 12.697 -6.123 1.00 10.34 C ATOM 161 O VAL A 31 8.262 12.436 -4.922 1.00 30.54 O ATOM 162 CB VAL A 31 6.039 12.716 -7.120 1.00 21.34 C ATOM 163 CG1 VAL A 31 5.588 11.934 -5.895 1.00 5.42 C ATOM 164 CG2 VAL A 31 4.911 13.587 -7.651 1.00 70.34 C ATOM 0 H VAL A 31 7.475 13.824 -8.861 1.00 63.32 H new ATOM 0 HA VAL A 31 6.981 14.369 -6.102 1.00 14.43 H new ATOM 0 HB VAL A 31 6.313 12.002 -7.897 1.00 21.34 H new ATOM 0 HG11 VAL A 31 4.715 11.333 -6.148 1.00 5.42 H new ATOM 0 HG12 VAL A 31 6.395 11.280 -5.564 1.00 5.42 H new ATOM 0 HG13 VAL A 31 5.331 12.628 -5.095 1.00 5.42 H new ATOM 0 HG21 VAL A 31 4.047 12.964 -7.880 1.00 70.34 H new ATOM 0 HG22 VAL A 31 4.637 14.326 -6.898 1.00 70.34 H new ATOM 0 HG23 VAL A 31 5.240 14.097 -8.556 1.00 70.34 H new ATOM 174 N TRP A 32 9.296 12.246 -6.910 1.00 45.00 N ATOM 175 CA TRP A 32 10.365 11.397 -6.396 1.00 43.01 C ATOM 176 C TRP A 32 11.368 12.213 -5.588 1.00 13.24 C ATOM 177 O TRP A 32 11.687 11.871 -4.448 1.00 72.11 O ATOM 178 CB TRP A 32 11.078 10.686 -7.548 1.00 3.34 C ATOM 179 CG TRP A 32 11.925 9.533 -7.101 1.00 11.14 C ATOM 180 CD1 TRP A 32 11.508 8.427 -6.416 1.00 2.53 C ATOM 181 CD2 TRP A 32 13.333 9.373 -7.306 1.00 12.42 C ATOM 182 NE1 TRP A 32 12.572 7.590 -6.183 1.00 4.03 N ATOM 183 CE2 TRP A 32 13.703 8.147 -6.720 1.00 13.14 C ATOM 184 CE3 TRP A 32 14.316 10.146 -7.929 1.00 65.44 C ATOM 185 CZ2 TRP A 32 15.014 7.679 -6.739 1.00 32.33 C ATOM 186 CZ3 TRP A 32 15.617 9.679 -7.947 1.00 42.52 C ATOM 187 CH2 TRP A 32 15.956 8.455 -7.356 1.00 5.31 C ATOM 0 H TRP A 32 9.364 12.454 -7.906 1.00 45.00 H new ATOM 0 HA TRP A 32 9.918 10.651 -5.738 1.00 43.01 H new ATOM 0 HB2 TRP A 32 10.335 10.327 -8.260 1.00 3.34 H new ATOM 0 HB3 TRP A 32 11.705 11.404 -8.077 1.00 3.34 H new ATOM 0 HD1 TRP A 32 10.491 8.238 -6.104 1.00 2.53 H new ATOM 0 HE1 TRP A 32 12.527 6.698 -5.690 1.00 4.03 H new ATOM 0 HE3 TRP A 32 14.064 11.091 -8.388 1.00 65.44 H new ATOM 0 HZ2 TRP A 32 15.278 6.736 -6.283 1.00 32.33 H new ATOM 0 HZ3 TRP A 32 16.386 10.268 -8.425 1.00 42.52 H new ATOM 0 HH2 TRP A 32 16.981 8.118 -7.388 1.00 5.31 H new ATOM 198 N LEU A 33 11.861 13.293 -6.183 1.00 3.44 N ATOM 199 CA LEU A 33 12.828 14.159 -5.517 1.00 2.34 C ATOM 200 C LEU A 33 12.162 14.967 -4.407 1.00 25.42 C ATOM 201 O LEU A 33 12.821 15.407 -3.465 1.00 63.51 O ATOM 202 CB LEU A 33 13.479 15.103 -6.529 1.00 44.11 C ATOM 203 CG LEU A 33 14.602 14.505 -7.378 1.00 53.45 C ATOM 204 CD1 LEU A 33 14.562 15.070 -8.790 1.00 14.31 C ATOM 205 CD2 LEU A 33 15.955 14.768 -6.735 1.00 44.50 C ATOM 0 H LEU A 33 11.607 13.590 -7.125 1.00 3.44 H new ATOM 0 HA LEU A 33 13.597 13.528 -5.071 1.00 2.34 H new ATOM 0 HB2 LEU A 33 12.704 15.476 -7.198 1.00 44.11 H new ATOM 0 HB3 LEU A 33 13.876 15.963 -5.990 1.00 44.11 H new ATOM 0 HG LEU A 33 14.453 13.427 -7.435 1.00 53.45 H new ATOM 0 HD11 LEU A 33 15.368 14.633 -9.380 1.00 14.31 H new ATOM 0 HD12 LEU A 33 13.604 14.830 -9.251 1.00 14.31 H new ATOM 0 HD13 LEU A 33 14.685 16.152 -8.752 1.00 14.31 H new ATOM 0 HD21 LEU A 33 16.742 14.335 -7.353 1.00 44.50 H new ATOM 0 HD22 LEU A 33 16.113 15.843 -6.646 1.00 44.50 H new ATOM 0 HD23 LEU A 33 15.981 14.315 -5.744 1.00 44.50 H new ATOM 217 N ALA A 34 10.852 15.155 -4.524 1.00 2.40 N ATOM 218 CA ALA A 34 10.097 15.906 -3.529 1.00 35.23 C ATOM 219 C ALA A 34 10.146 15.218 -2.169 1.00 35.32 C ATOM 220 O ALA A 34 9.873 15.835 -1.138 1.00 61.33 O ATOM 221 CB ALA A 34 8.655 16.081 -3.982 1.00 72.43 C ATOM 0 H ALA A 34 10.292 14.798 -5.298 1.00 2.40 H new ATOM 0 HA ALA A 34 10.556 16.889 -3.427 1.00 35.23 H new ATOM 0 HB1 ALA A 34 8.103 16.644 -3.229 1.00 72.43 H new ATOM 0 HB2 ALA A 34 8.634 16.623 -4.928 1.00 72.43 H new ATOM 0 HB3 ALA A 34 8.194 15.102 -4.114 1.00 72.43 H new ATOM 227 N THR A 35 10.494 13.935 -2.172 1.00 30.41 N ATOM 228 CA THR A 35 10.577 13.162 -0.939 1.00 13.11 C ATOM 229 C THR A 35 11.734 13.638 -0.068 1.00 50.24 C ATOM 230 O THR A 35 11.708 13.488 1.153 1.00 31.22 O ATOM 231 CB THR A 35 10.751 11.659 -1.228 1.00 43.23 C ATOM 232 OG1 THR A 35 11.998 11.430 -1.895 1.00 55.34 O ATOM 233 CG2 THR A 35 9.608 11.137 -2.085 1.00 61.32 C ATOM 0 H THR A 35 10.723 13.409 -3.015 1.00 30.41 H new ATOM 0 HA THR A 35 9.638 13.315 -0.407 1.00 13.11 H new ATOM 0 HB THR A 35 10.744 11.125 -0.278 1.00 43.23 H new ATOM 0 HG1 THR A 35 11.946 11.772 -2.812 1.00 55.34 H new ATOM 0 HG21 THR A 35 9.753 10.074 -2.276 1.00 61.32 H new ATOM 0 HG22 THR A 35 8.663 11.287 -1.562 1.00 61.32 H new ATOM 0 HG23 THR A 35 9.588 11.676 -3.032 1.00 61.32 H new ATOM 241 N VAL A 36 12.749 14.214 -0.705 1.00 2.14 N ATOM 242 CA VAL A 36 13.916 14.714 0.013 1.00 51.35 C ATOM 243 C VAL A 36 14.001 16.234 -0.068 1.00 54.44 C ATOM 244 O VAL A 36 15.043 16.825 0.216 1.00 20.14 O ATOM 245 CB VAL A 36 15.218 14.108 -0.543 1.00 4.23 C ATOM 246 CG1 VAL A 36 15.278 12.616 -0.255 1.00 62.20 C ATOM 247 CG2 VAL A 36 15.337 14.377 -2.035 1.00 52.03 C ATOM 0 H VAL A 36 12.787 14.346 -1.716 1.00 2.14 H new ATOM 0 HA VAL A 36 13.800 14.414 1.055 1.00 51.35 H new ATOM 0 HB VAL A 36 16.062 14.584 -0.044 1.00 4.23 H new ATOM 0 HG11 VAL A 36 16.205 12.205 -0.655 1.00 62.20 H new ATOM 0 HG12 VAL A 36 15.243 12.452 0.822 1.00 62.20 H new ATOM 0 HG13 VAL A 36 14.429 12.120 -0.725 1.00 62.20 H new ATOM 0 HG21 VAL A 36 16.263 13.942 -2.411 1.00 52.03 H new ATOM 0 HG22 VAL A 36 14.489 13.930 -2.554 1.00 52.03 H new ATOM 0 HG23 VAL A 36 15.344 15.453 -2.211 1.00 52.03 H new ATOM 257 N HIS A 37 12.896 16.863 -0.458 1.00 43.33 N ATOM 258 CA HIS A 37 12.845 18.316 -0.576 1.00 0.22 C ATOM 259 C HIS A 37 13.811 18.809 -1.649 1.00 22.11 C ATOM 260 O HIS A 37 14.500 19.813 -1.465 1.00 3.22 O ATOM 261 CB HIS A 37 13.178 18.970 0.766 1.00 62.42 C ATOM 262 CG HIS A 37 12.484 20.279 0.983 1.00 44.10 C ATOM 263 ND1 HIS A 37 11.181 20.377 1.422 1.00 71.51 N ATOM 264 CD2 HIS A 37 12.921 21.550 0.821 1.00 62.13 C ATOM 265 CE1 HIS A 37 10.845 21.651 1.519 1.00 63.44 C ATOM 266 NE2 HIS A 37 11.884 22.383 1.160 1.00 51.42 N ATOM 0 H HIS A 37 12.025 16.389 -0.697 1.00 43.33 H new ATOM 0 HA HIS A 37 11.833 18.596 -0.867 1.00 0.22 H new ATOM 0 HB2 HIS A 37 12.907 18.287 1.571 1.00 62.42 H new ATOM 0 HB3 HIS A 37 14.255 19.125 0.828 1.00 62.42 H new ATOM 0 HD2 HIS A 37 13.903 21.852 0.487 1.00 62.13 H new ATOM 0 HE1 HIS A 37 9.885 22.029 1.837 1.00 63.44 H new ATOM 0 HE2 HIS A 37 11.911 23.402 1.138 1.00 51.42 H new ATOM 274 N LEU A 38 13.857 18.096 -2.769 1.00 3.02 N ATOM 275 CA LEU A 38 14.740 18.460 -3.872 1.00 11.22 C ATOM 276 C LEU A 38 14.032 18.295 -5.213 1.00 23.41 C ATOM 277 O LEU A 38 14.674 18.086 -6.242 1.00 10.31 O ATOM 278 CB LEU A 38 16.007 17.604 -3.841 1.00 72.55 C ATOM 279 CG LEU A 38 16.835 17.676 -2.558 1.00 64.24 C ATOM 280 CD1 LEU A 38 17.828 16.525 -2.498 1.00 51.13 C ATOM 281 CD2 LEU A 38 17.558 19.012 -2.465 1.00 64.40 C ATOM 0 H LEU A 38 13.293 17.263 -2.937 1.00 3.02 H new ATOM 0 HA LEU A 38 15.015 19.508 -3.754 1.00 11.22 H new ATOM 0 HB2 LEU A 38 15.723 16.565 -4.009 1.00 72.55 H new ATOM 0 HB3 LEU A 38 16.642 17.900 -4.676 1.00 72.55 H new ATOM 0 HG LEU A 38 16.160 17.591 -1.707 1.00 64.24 H new ATOM 0 HD11 LEU A 38 18.408 16.593 -1.578 1.00 51.13 H new ATOM 0 HD12 LEU A 38 17.289 15.578 -2.518 1.00 51.13 H new ATOM 0 HD13 LEU A 38 18.499 16.578 -3.355 1.00 51.13 H new ATOM 0 HD21 LEU A 38 18.143 19.046 -1.546 1.00 64.40 H new ATOM 0 HD22 LEU A 38 18.222 19.127 -3.322 1.00 64.40 H new ATOM 0 HD23 LEU A 38 16.828 19.821 -2.461 1.00 64.40 H new ATOM 293 N GLU A 39 12.707 18.391 -5.193 1.00 35.24 N ATOM 294 CA GLU A 39 11.913 18.253 -6.408 1.00 34.21 C ATOM 295 C GLU A 39 12.355 19.261 -7.464 1.00 44.04 C ATOM 296 O GLU A 39 12.144 19.056 -8.659 1.00 73.12 O ATOM 297 CB GLU A 39 10.427 18.443 -6.097 1.00 75.31 C ATOM 298 CG GLU A 39 10.030 19.894 -5.885 1.00 33.04 C ATOM 299 CD GLU A 39 8.836 20.043 -4.961 1.00 41.24 C ATOM 300 OE1 GLU A 39 9.043 20.118 -3.732 1.00 65.30 O ATOM 301 OE2 GLU A 39 7.695 20.085 -5.467 1.00 44.35 O ATOM 0 H GLU A 39 12.161 18.564 -4.349 1.00 35.24 H new ATOM 0 HA GLU A 39 12.069 17.248 -6.801 1.00 34.21 H new ATOM 0 HB2 GLU A 39 9.837 18.030 -6.915 1.00 75.31 H new ATOM 0 HB3 GLU A 39 10.176 17.872 -5.203 1.00 75.31 H new ATOM 0 HG2 GLU A 39 10.876 20.442 -5.470 1.00 33.04 H new ATOM 0 HG3 GLU A 39 9.798 20.348 -6.848 1.00 33.04 H new ATOM 308 N GLN A 40 12.970 20.350 -7.014 1.00 23.21 N ATOM 309 CA GLN A 40 13.442 21.390 -7.920 1.00 54.40 C ATOM 310 C GLN A 40 14.416 20.820 -8.945 1.00 25.54 C ATOM 311 O GLN A 40 14.574 21.365 -10.037 1.00 70.43 O ATOM 312 CB GLN A 40 14.113 22.517 -7.132 1.00 71.40 C ATOM 313 CG GLN A 40 15.365 22.078 -6.391 1.00 24.43 C ATOM 314 CD GLN A 40 15.738 23.021 -5.264 1.00 54.21 C ATOM 315 OE1 GLN A 40 14.935 23.857 -4.848 1.00 51.44 O ATOM 316 NE2 GLN A 40 16.960 22.892 -4.763 1.00 24.12 N ATOM 0 H GLN A 40 13.153 20.535 -6.028 1.00 23.21 H new ATOM 0 HA GLN A 40 12.579 21.792 -8.451 1.00 54.40 H new ATOM 0 HB2 GLN A 40 14.371 23.325 -7.817 1.00 71.40 H new ATOM 0 HB3 GLN A 40 13.399 22.923 -6.415 1.00 71.40 H new ATOM 0 HG2 GLN A 40 15.211 21.078 -5.986 1.00 24.43 H new ATOM 0 HG3 GLN A 40 16.195 22.013 -7.095 1.00 24.43 H new ATOM 0 HE21 GLN A 40 17.593 22.186 -5.138 1.00 24.12 H new ATOM 0 HE22 GLN A 40 17.266 23.499 -4.003 1.00 24.12 H new ATOM 325 N TYR A 41 15.069 19.720 -8.584 1.00 74.23 N ATOM 326 CA TYR A 41 16.031 19.077 -9.471 1.00 74.53 C ATOM 327 C TYR A 41 15.320 18.334 -10.599 1.00 41.52 C ATOM 328 O TYR A 41 15.953 17.871 -11.547 1.00 72.14 O ATOM 329 CB TYR A 41 16.913 18.106 -8.684 1.00 14.23 C ATOM 330 CG TYR A 41 18.310 18.626 -8.432 1.00 60.14 C ATOM 331 CD1 TYR A 41 19.090 19.113 -9.474 1.00 74.54 C ATOM 332 CD2 TYR A 41 18.850 18.631 -7.152 1.00 45.23 C ATOM 333 CE1 TYR A 41 20.367 19.588 -9.249 1.00 60.54 C ATOM 334 CE2 TYR A 41 20.127 19.106 -6.918 1.00 34.34 C ATOM 335 CZ TYR A 41 20.881 19.582 -7.969 1.00 50.34 C ATOM 336 OH TYR A 41 22.153 20.056 -7.741 1.00 34.12 O ATOM 0 H TYR A 41 14.949 19.256 -7.684 1.00 74.23 H new ATOM 0 HA TYR A 41 16.658 19.854 -9.909 1.00 74.53 H new ATOM 0 HB2 TYR A 41 16.437 17.889 -7.728 1.00 14.23 H new ATOM 0 HB3 TYR A 41 16.978 17.164 -9.229 1.00 14.23 H new ATOM 0 HD1 TYR A 41 18.690 19.120 -10.477 1.00 74.54 H new ATOM 0 HD2 TYR A 41 18.263 18.258 -6.326 1.00 45.23 H new ATOM 0 HE1 TYR A 41 20.960 19.962 -10.071 1.00 60.54 H new ATOM 0 HE2 TYR A 41 20.532 19.104 -5.917 1.00 34.34 H new ATOM 0 HH TYR A 41 22.363 19.983 -6.787 1.00 34.12 H new ATOM 346 N ALA A 42 14.000 18.227 -10.488 1.00 41.05 N ATOM 347 CA ALA A 42 13.202 17.544 -11.499 1.00 52.41 C ATOM 348 C ALA A 42 13.357 18.210 -12.863 1.00 33.55 C ATOM 349 O ALA A 42 13.197 17.566 -13.900 1.00 31.34 O ATOM 350 CB ALA A 42 11.738 17.518 -11.086 1.00 14.01 C ATOM 0 H ALA A 42 13.461 18.604 -9.709 1.00 41.05 H new ATOM 0 HA ALA A 42 13.564 16.519 -11.581 1.00 52.41 H new ATOM 0 HB1 ALA A 42 11.154 17.005 -11.850 1.00 14.01 H new ATOM 0 HB2 ALA A 42 11.637 16.991 -10.137 1.00 14.01 H new ATOM 0 HB3 ALA A 42 11.373 18.539 -10.975 1.00 14.01 H new ATOM 356 N ASP A 43 13.668 19.501 -12.854 1.00 31.15 N ATOM 357 CA ASP A 43 13.845 20.253 -14.090 1.00 52.41 C ATOM 358 C ASP A 43 14.958 19.648 -14.940 1.00 11.51 C ATOM 359 O ASP A 43 14.704 19.077 -16.001 1.00 32.44 O ATOM 360 CB ASP A 43 14.161 21.717 -13.781 1.00 11.55 C ATOM 361 CG ASP A 43 14.789 22.436 -14.959 1.00 31.13 C ATOM 362 OD1 ASP A 43 14.086 22.643 -15.970 1.00 2.03 O ATOM 363 OD2 ASP A 43 15.983 22.790 -14.870 1.00 3.20 O ATOM 0 H ASP A 43 13.803 20.049 -12.004 1.00 31.15 H new ATOM 0 HA ASP A 43 12.913 20.202 -14.654 1.00 52.41 H new ATOM 0 HB2 ASP A 43 13.244 22.230 -13.493 1.00 11.55 H new ATOM 0 HB3 ASP A 43 14.836 21.767 -12.927 1.00 11.55 H new ATOM 368 N THR A 44 16.194 19.779 -14.468 1.00 12.24 N ATOM 369 CA THR A 44 17.346 19.248 -15.184 1.00 61.14 C ATOM 370 C THR A 44 17.160 17.770 -15.506 1.00 31.50 C ATOM 371 O THR A 44 17.648 17.279 -16.524 1.00 51.14 O ATOM 372 CB THR A 44 18.643 19.426 -14.373 1.00 23.40 C ATOM 373 OG1 THR A 44 19.757 18.910 -15.110 1.00 60.44 O ATOM 374 CG2 THR A 44 18.544 18.715 -13.031 1.00 40.44 C ATOM 0 H THR A 44 16.422 20.249 -13.592 1.00 12.24 H new ATOM 0 HA THR A 44 17.427 19.812 -16.113 1.00 61.14 H new ATOM 0 HB THR A 44 18.789 20.491 -14.193 1.00 23.40 H new ATOM 0 HG1 THR A 44 20.200 18.210 -14.586 1.00 60.44 H new ATOM 0 HG21 THR A 44 19.472 18.855 -12.476 1.00 40.44 H new ATOM 0 HG22 THR A 44 17.713 19.130 -12.460 1.00 40.44 H new ATOM 0 HG23 THR A 44 18.376 17.651 -13.195 1.00 40.44 H new ATOM 382 N PHE A 45 16.450 17.063 -14.632 1.00 3.51 N ATOM 383 CA PHE A 45 16.200 15.640 -14.823 1.00 73.31 C ATOM 384 C PHE A 45 15.346 15.400 -16.065 1.00 62.30 C ATOM 385 O PHE A 45 15.712 14.616 -16.941 1.00 23.21 O ATOM 386 CB PHE A 45 15.506 15.053 -13.592 1.00 72.53 C ATOM 387 CG PHE A 45 16.346 14.052 -12.851 1.00 14.22 C ATOM 388 CD1 PHE A 45 17.523 14.440 -12.232 1.00 22.50 C ATOM 389 CD2 PHE A 45 15.958 12.724 -12.773 1.00 52.22 C ATOM 390 CE1 PHE A 45 18.298 13.522 -11.548 1.00 63.54 C ATOM 391 CE2 PHE A 45 16.728 11.802 -12.091 1.00 24.02 C ATOM 392 CZ PHE A 45 17.901 12.201 -11.479 1.00 33.22 C ATOM 0 H PHE A 45 16.038 17.453 -13.785 1.00 3.51 H new ATOM 0 HA PHE A 45 17.160 15.143 -14.962 1.00 73.31 H new ATOM 0 HB2 PHE A 45 15.239 15.864 -12.914 1.00 72.53 H new ATOM 0 HB3 PHE A 45 14.576 14.577 -13.902 1.00 72.53 H new ATOM 0 HD1 PHE A 45 17.839 15.471 -12.284 1.00 22.50 H new ATOM 0 HD2 PHE A 45 15.043 12.406 -13.251 1.00 52.22 H new ATOM 0 HE1 PHE A 45 19.213 13.837 -11.068 1.00 63.54 H new ATOM 0 HE2 PHE A 45 16.414 10.770 -12.036 1.00 24.02 H new ATOM 0 HZ PHE A 45 18.506 11.481 -10.948 1.00 33.22 H new ATOM 402 N ARG A 46 14.206 16.080 -16.133 1.00 24.22 N ATOM 403 CA ARG A 46 13.299 15.940 -17.266 1.00 24.14 C ATOM 404 C ARG A 46 14.007 16.280 -18.574 1.00 1.31 C ATOM 405 O ARG A 46 13.879 15.562 -19.565 1.00 61.15 O ATOM 406 CB ARG A 46 12.079 16.844 -17.084 1.00 33.35 C ATOM 407 CG ARG A 46 11.270 16.531 -15.835 1.00 71.43 C ATOM 408 CD ARG A 46 10.642 17.785 -15.249 1.00 52.52 C ATOM 409 NE ARG A 46 9.203 17.843 -15.495 1.00 3.43 N ATOM 410 CZ ARG A 46 8.474 18.942 -15.335 1.00 3.32 C ATOM 411 NH1 ARG A 46 9.046 20.069 -14.932 1.00 62.42 N ATOM 412 NH2 ARG A 46 7.170 18.916 -15.578 1.00 62.14 N ATOM 0 H ARG A 46 13.889 16.733 -15.417 1.00 24.22 H new ATOM 0 HA ARG A 46 12.970 14.902 -17.310 1.00 24.14 H new ATOM 0 HB2 ARG A 46 12.409 17.882 -17.042 1.00 33.35 H new ATOM 0 HB3 ARG A 46 11.434 16.750 -17.958 1.00 33.35 H new ATOM 0 HG2 ARG A 46 10.489 15.811 -16.077 1.00 71.43 H new ATOM 0 HG3 ARG A 46 11.914 16.064 -15.090 1.00 71.43 H new ATOM 0 HD2 ARG A 46 10.828 17.816 -14.175 1.00 52.52 H new ATOM 0 HD3 ARG A 46 11.119 18.665 -15.680 1.00 52.52 H new ATOM 0 HE ARG A 46 8.732 16.993 -15.807 1.00 3.43 H new ATOM 0 HH11 ARG A 46 10.048 20.093 -14.744 1.00 62.42 H new ATOM 0 HH12 ARG A 46 8.484 20.911 -14.810 1.00 62.42 H new ATOM 0 HH21 ARG A 46 6.726 18.052 -15.888 1.00 62.14 H new ATOM 0 HH22 ARG A 46 6.611 19.760 -15.455 1.00 62.14 H new ATOM 426 N ARG A 47 14.753 17.380 -18.568 1.00 52.35 N ATOM 427 CA ARG A 47 15.479 17.817 -19.755 1.00 21.12 C ATOM 428 C ARG A 47 16.550 16.801 -20.141 1.00 61.11 C ATOM 429 O ARG A 47 17.077 16.831 -21.254 1.00 10.12 O ATOM 430 CB ARG A 47 16.122 19.184 -19.511 1.00 73.43 C ATOM 431 CG ARG A 47 16.471 19.929 -20.789 1.00 61.32 C ATOM 432 CD ARG A 47 15.233 20.519 -21.446 1.00 61.12 C ATOM 433 NE ARG A 47 14.919 19.861 -22.712 1.00 12.13 N ATOM 434 CZ ARG A 47 15.659 19.985 -23.808 1.00 32.21 C ATOM 435 NH1 ARG A 47 16.751 20.737 -23.793 1.00 55.14 N ATOM 436 NH2 ARG A 47 15.308 19.355 -24.922 1.00 35.34 N ATOM 0 H ARG A 47 14.871 17.985 -17.755 1.00 52.35 H new ATOM 0 HA ARG A 47 14.767 17.899 -20.576 1.00 21.12 H new ATOM 0 HB2 ARG A 47 15.442 19.795 -18.918 1.00 73.43 H new ATOM 0 HB3 ARG A 47 17.028 19.050 -18.920 1.00 73.43 H new ATOM 0 HG2 ARG A 47 17.180 20.726 -20.565 1.00 61.32 H new ATOM 0 HG3 ARG A 47 16.964 19.250 -21.484 1.00 61.32 H new ATOM 0 HD2 ARG A 47 14.384 20.426 -20.769 1.00 61.12 H new ATOM 0 HD3 ARG A 47 15.387 21.584 -21.619 1.00 61.12 H new ATOM 0 HE ARG A 47 14.086 19.274 -22.757 1.00 12.13 H new ATOM 0 HH11 ARG A 47 17.025 21.222 -22.938 1.00 55.14 H new ATOM 0 HH12 ARG A 47 17.317 20.830 -24.636 1.00 55.14 H new ATOM 0 HH21 ARG A 47 14.469 18.775 -24.937 1.00 35.34 H new ATOM 0 HH22 ARG A 47 15.877 19.451 -25.763 1.00 35.34 H new ATOM 450 N HIS A 48 16.868 15.902 -19.215 1.00 12.35 N ATOM 451 CA HIS A 48 17.876 14.877 -19.458 1.00 20.20 C ATOM 452 C HIS A 48 17.257 13.654 -20.128 1.00 54.25 C ATOM 453 O HIS A 48 17.960 12.720 -20.510 1.00 22.12 O ATOM 454 CB HIS A 48 18.546 14.469 -18.146 1.00 31.54 C ATOM 455 CG HIS A 48 19.952 14.967 -18.010 1.00 72.15 C ATOM 456 ND1 HIS A 48 21.048 14.257 -18.453 1.00 72.14 N ATOM 457 CD2 HIS A 48 20.438 16.113 -17.479 1.00 54.25 C ATOM 458 CE1 HIS A 48 22.147 14.944 -18.199 1.00 50.11 C ATOM 459 NE2 HIS A 48 21.804 16.075 -17.609 1.00 22.13 N ATOM 0 H HIS A 48 16.442 15.863 -18.289 1.00 12.35 H new ATOM 0 HA HIS A 48 18.628 15.294 -20.127 1.00 20.20 H new ATOM 0 HB2 HIS A 48 17.954 14.847 -17.313 1.00 31.54 H new ATOM 0 HB3 HIS A 48 18.546 13.382 -18.070 1.00 31.54 H new ATOM 0 HD2 HIS A 48 19.859 16.909 -17.035 1.00 54.25 H new ATOM 0 HE1 HIS A 48 23.155 14.634 -18.434 1.00 50.11 H new ATOM 0 HE2 HIS A 48 22.449 16.802 -17.300 1.00 22.13 H new ATOM 467 N GLY A 49 15.934 13.668 -20.268 1.00 63.12 N ATOM 468 CA GLY A 49 15.243 12.555 -20.892 1.00 33.13 C ATOM 469 C GLY A 49 14.637 11.606 -19.876 1.00 42.32 C ATOM 470 O GLY A 49 14.283 10.474 -20.207 1.00 25.20 O ATOM 0 H GLY A 49 15.330 14.430 -19.960 1.00 63.12 H new ATOM 0 HA2 GLY A 49 14.456 12.938 -21.542 1.00 33.13 H new ATOM 0 HA3 GLY A 49 15.941 12.007 -21.525 1.00 33.13 H new ATOM 474 N LEU A 50 14.519 12.067 -18.636 1.00 14.21 N ATOM 475 CA LEU A 50 13.953 11.251 -17.567 1.00 60.12 C ATOM 476 C LEU A 50 13.049 12.085 -16.665 1.00 4.20 C ATOM 477 O LEU A 50 13.515 12.719 -15.718 1.00 61.52 O ATOM 478 CB LEU A 50 15.071 10.613 -16.740 1.00 15.31 C ATOM 479 CG LEU A 50 16.400 11.367 -16.714 1.00 45.40 C ATOM 480 CD1 LEU A 50 17.074 11.216 -15.359 1.00 32.21 C ATOM 481 CD2 LEU A 50 17.316 10.873 -17.825 1.00 34.13 C ATOM 0 H LEU A 50 14.808 13.001 -18.346 1.00 14.21 H new ATOM 0 HA LEU A 50 13.352 10.464 -18.023 1.00 60.12 H new ATOM 0 HB2 LEU A 50 14.719 10.502 -15.714 1.00 15.31 H new ATOM 0 HB3 LEU A 50 15.253 9.610 -17.125 1.00 15.31 H new ATOM 0 HG LEU A 50 16.198 12.425 -16.880 1.00 45.40 H new ATOM 0 HD11 LEU A 50 18.019 11.760 -15.360 1.00 32.21 H new ATOM 0 HD12 LEU A 50 16.424 11.619 -14.582 1.00 32.21 H new ATOM 0 HD13 LEU A 50 17.263 10.161 -15.162 1.00 32.21 H new ATOM 0 HD21 LEU A 50 18.258 11.421 -17.791 1.00 34.13 H new ATOM 0 HD22 LEU A 50 17.510 9.809 -17.690 1.00 34.13 H new ATOM 0 HD23 LEU A 50 16.837 11.035 -18.791 1.00 34.13 H new ATOM 493 N ALA A 51 11.755 12.079 -16.964 1.00 75.23 N ATOM 494 CA ALA A 51 10.785 12.831 -16.178 1.00 10.31 C ATOM 495 C ALA A 51 10.046 11.922 -15.201 1.00 44.43 C ATOM 496 O ALA A 51 9.036 12.313 -14.615 1.00 42.11 O ATOM 497 CB ALA A 51 9.797 13.538 -17.094 1.00 42.30 C ATOM 0 H ALA A 51 11.353 11.561 -17.746 1.00 75.23 H new ATOM 0 HA ALA A 51 11.326 13.579 -15.599 1.00 10.31 H new ATOM 0 HB1 ALA A 51 9.079 14.096 -16.493 1.00 42.30 H new ATOM 0 HB2 ALA A 51 10.334 14.225 -17.748 1.00 42.30 H new ATOM 0 HB3 ALA A 51 9.269 12.800 -17.699 1.00 42.30 H new ATOM 503 N THR A 52 10.556 10.706 -15.030 1.00 40.44 N ATOM 504 CA THR A 52 9.944 9.741 -14.126 1.00 53.14 C ATOM 505 C THR A 52 11.001 8.885 -13.438 1.00 13.53 C ATOM 506 O THR A 52 12.079 8.656 -13.984 1.00 22.31 O ATOM 507 CB THR A 52 8.959 8.820 -14.871 1.00 62.12 C ATOM 508 OG1 THR A 52 9.652 8.077 -15.880 1.00 73.53 O ATOM 509 CG2 THR A 52 7.839 9.628 -15.508 1.00 73.34 C ATOM 0 H THR A 52 11.392 10.367 -15.506 1.00 40.44 H new ATOM 0 HA THR A 52 9.399 10.313 -13.375 1.00 53.14 H new ATOM 0 HB THR A 52 8.522 8.131 -14.148 1.00 62.12 H new ATOM 0 HG1 THR A 52 9.020 7.493 -16.348 1.00 73.53 H new ATOM 0 HG21 THR A 52 7.156 8.956 -16.028 1.00 73.34 H new ATOM 0 HG22 THR A 52 7.296 10.170 -14.734 1.00 73.34 H new ATOM 0 HG23 THR A 52 8.262 10.338 -16.219 1.00 73.34 H new ATOM 517 N ALA A 53 10.684 8.416 -12.236 1.00 31.35 N ATOM 518 CA ALA A 53 11.606 7.583 -11.474 1.00 31.35 C ATOM 519 C ALA A 53 11.946 6.304 -12.232 1.00 52.31 C ATOM 520 O ALA A 53 12.959 5.662 -11.962 1.00 65.42 O ATOM 521 CB ALA A 53 11.014 7.249 -10.112 1.00 50.41 C ATOM 0 H ALA A 53 9.796 8.599 -11.769 1.00 31.35 H new ATOM 0 HA ALA A 53 12.529 8.145 -11.330 1.00 31.35 H new ATOM 0 HB1 ALA A 53 11.713 6.626 -9.554 1.00 50.41 H new ATOM 0 HB2 ALA A 53 10.828 8.170 -9.560 1.00 50.41 H new ATOM 0 HB3 ALA A 53 10.076 6.711 -10.245 1.00 50.41 H new ATOM 527 N GLY A 54 11.090 5.940 -13.183 1.00 3.32 N ATOM 528 CA GLY A 54 11.318 4.739 -13.965 1.00 54.30 C ATOM 529 C GLY A 54 12.272 4.971 -15.119 1.00 44.23 C ATOM 530 O GLY A 54 12.975 4.056 -15.546 1.00 22.53 O ATOM 0 H GLY A 54 10.244 6.455 -13.425 1.00 3.32 H new ATOM 0 HA2 GLY A 54 11.718 3.959 -13.318 1.00 54.30 H new ATOM 0 HA3 GLY A 54 10.366 4.375 -14.352 1.00 54.30 H new ATOM 534 N ALA A 55 12.297 6.199 -15.627 1.00 52.04 N ATOM 535 CA ALA A 55 13.172 6.548 -16.739 1.00 44.41 C ATOM 536 C ALA A 55 14.577 6.883 -16.248 1.00 14.24 C ATOM 537 O ALA A 55 15.525 6.925 -17.031 1.00 30.04 O ATOM 538 CB ALA A 55 12.592 7.718 -17.521 1.00 20.42 C ATOM 0 H ALA A 55 11.721 6.969 -15.286 1.00 52.04 H new ATOM 0 HA ALA A 55 13.242 5.683 -17.399 1.00 44.41 H new ATOM 0 HB1 ALA A 55 13.256 7.968 -18.348 1.00 20.42 H new ATOM 0 HB2 ALA A 55 11.612 7.444 -17.912 1.00 20.42 H new ATOM 0 HB3 ALA A 55 12.492 8.581 -16.863 1.00 20.42 H new ATOM 544 N ALA A 56 14.702 7.122 -14.946 1.00 72.31 N ATOM 545 CA ALA A 56 15.991 7.452 -14.350 1.00 74.45 C ATOM 546 C ALA A 56 16.550 6.271 -13.563 1.00 54.40 C ATOM 547 O ALA A 56 17.731 6.248 -13.217 1.00 32.21 O ATOM 548 CB ALA A 56 15.860 8.673 -13.453 1.00 11.12 C ATOM 0 H ALA A 56 13.926 7.093 -14.284 1.00 72.31 H new ATOM 0 HA ALA A 56 16.689 7.680 -15.156 1.00 74.45 H new ATOM 0 HB1 ALA A 56 16.830 8.908 -13.015 1.00 11.12 H new ATOM 0 HB2 ALA A 56 15.513 9.522 -14.042 1.00 11.12 H new ATOM 0 HB3 ALA A 56 15.143 8.465 -12.658 1.00 11.12 H new ATOM 554 N ARG A 57 15.693 5.294 -13.283 1.00 5.44 N ATOM 555 CA ARG A 57 16.102 4.112 -12.534 1.00 61.00 C ATOM 556 C ARG A 57 17.368 3.503 -13.129 1.00 25.23 C ATOM 557 O ARG A 57 17.359 2.997 -14.250 1.00 51.43 O ATOM 558 CB ARG A 57 14.979 3.074 -12.526 1.00 72.44 C ATOM 559 CG ARG A 57 14.446 2.763 -11.137 1.00 55.33 C ATOM 560 CD ARG A 57 14.769 1.337 -10.722 1.00 63.20 C ATOM 561 NE ARG A 57 14.054 0.944 -9.511 1.00 24.42 N ATOM 562 CZ ARG A 57 14.428 -0.065 -8.731 1.00 45.32 C ATOM 563 NH1 ARG A 57 15.504 -0.778 -9.034 1.00 44.43 N ATOM 564 NH2 ARG A 57 13.726 -0.361 -7.645 1.00 70.42 N ATOM 0 H ARG A 57 14.712 5.298 -13.563 1.00 5.44 H new ATOM 0 HA ARG A 57 16.313 4.417 -11.509 1.00 61.00 H new ATOM 0 HB2 ARG A 57 14.159 3.433 -13.148 1.00 72.44 H new ATOM 0 HB3 ARG A 57 15.344 2.153 -12.980 1.00 72.44 H new ATOM 0 HG2 ARG A 57 14.877 3.459 -10.417 1.00 55.33 H new ATOM 0 HG3 ARG A 57 13.366 2.913 -11.119 1.00 55.33 H new ATOM 0 HD2 ARG A 57 14.510 0.656 -11.533 1.00 63.20 H new ATOM 0 HD3 ARG A 57 15.842 1.242 -10.556 1.00 63.20 H new ATOM 0 HE ARG A 57 13.222 1.473 -9.249 1.00 24.42 H new ATOM 0 HH11 ARG A 57 16.047 -0.553 -9.868 1.00 44.43 H new ATOM 0 HH12 ARG A 57 15.789 -1.552 -8.434 1.00 44.43 H new ATOM 0 HH21 ARG A 57 12.898 0.186 -7.408 1.00 70.42 H new ATOM 0 HH22 ARG A 57 14.014 -1.136 -7.047 1.00 70.42 H new ATOM 578 N GLY A 58 18.458 3.555 -12.368 1.00 40.33 N ATOM 579 CA GLY A 58 19.717 3.006 -12.837 1.00 51.10 C ATOM 580 C GLY A 58 20.870 3.976 -12.673 1.00 12.43 C ATOM 581 O GLY A 58 22.022 3.565 -12.533 1.00 64.11 O ATOM 0 H GLY A 58 18.491 3.967 -11.436 1.00 40.33 H new ATOM 0 HA2 GLY A 58 19.937 2.090 -12.289 1.00 51.10 H new ATOM 0 HA3 GLY A 58 19.622 2.734 -13.888 1.00 51.10 H new ATOM 585 N LEU A 59 20.561 5.268 -12.691 1.00 13.23 N ATOM 586 CA LEU A 59 21.581 6.301 -12.544 1.00 35.00 C ATOM 587 C LEU A 59 22.367 6.110 -11.251 1.00 61.12 C ATOM 588 O LEU A 59 21.818 5.688 -10.235 1.00 35.52 O ATOM 589 CB LEU A 59 20.936 7.688 -12.562 1.00 11.12 C ATOM 590 CG LEU A 59 20.899 8.393 -13.918 1.00 55.50 C ATOM 591 CD1 LEU A 59 19.695 9.319 -14.005 1.00 50.03 C ATOM 592 CD2 LEU A 59 22.187 9.168 -14.152 1.00 63.11 C ATOM 0 H LEU A 59 19.613 5.625 -12.806 1.00 13.23 H new ATOM 0 HA LEU A 59 22.272 6.217 -13.383 1.00 35.00 H new ATOM 0 HB2 LEU A 59 19.914 7.596 -12.195 1.00 11.12 H new ATOM 0 HB3 LEU A 59 21.472 8.325 -11.858 1.00 11.12 H new ATOM 0 HG LEU A 59 20.807 7.636 -14.697 1.00 55.50 H new ATOM 0 HD11 LEU A 59 19.685 9.812 -14.977 1.00 50.03 H new ATOM 0 HD12 LEU A 59 18.780 8.739 -13.883 1.00 50.03 H new ATOM 0 HD13 LEU A 59 19.756 10.070 -13.218 1.00 50.03 H new ATOM 0 HD21 LEU A 59 22.143 9.663 -15.122 1.00 63.11 H new ATOM 0 HD22 LEU A 59 22.309 9.916 -13.368 1.00 63.11 H new ATOM 0 HD23 LEU A 59 23.033 8.481 -14.134 1.00 63.11 H new ATOM 604 N GLY A 60 23.658 6.426 -11.297 1.00 52.13 N ATOM 605 CA GLY A 60 24.499 6.284 -10.123 1.00 53.41 C ATOM 606 C GLY A 60 25.057 7.611 -9.646 1.00 61.44 C ATOM 607 O GLY A 60 24.573 8.673 -10.038 1.00 0.11 O ATOM 0 H GLY A 60 24.136 6.778 -12.126 1.00 52.13 H new ATOM 0 HA2 GLY A 60 23.922 5.826 -9.320 1.00 53.41 H new ATOM 0 HA3 GLY A 60 25.323 5.607 -10.350 1.00 53.41 H new ATOM 611 N HIS A 61 26.078 7.550 -8.797 1.00 50.22 N ATOM 612 CA HIS A 61 26.702 8.756 -8.265 1.00 42.42 C ATOM 613 C HIS A 61 27.448 9.511 -9.362 1.00 12.12 C ATOM 614 O HIS A 61 27.141 10.667 -9.650 1.00 51.24 O ATOM 615 CB HIS A 61 27.664 8.401 -7.131 1.00 35.33 C ATOM 616 CG HIS A 61 27.157 8.783 -5.774 1.00 52.22 C ATOM 617 ND1 HIS A 61 26.466 9.951 -5.531 1.00 12.42 N ATOM 618 CD2 HIS A 61 27.242 8.144 -4.584 1.00 65.34 C ATOM 619 CE1 HIS A 61 26.150 10.015 -4.250 1.00 31.33 C ATOM 620 NE2 HIS A 61 26.609 8.930 -3.653 1.00 63.51 N ATOM 0 H HIS A 61 26.490 6.679 -8.463 1.00 50.22 H new ATOM 0 HA HIS A 61 25.914 9.400 -7.875 1.00 42.42 H new ATOM 0 HB2 HIS A 61 27.855 7.328 -7.150 1.00 35.33 H new ATOM 0 HB3 HIS A 61 28.618 8.897 -7.306 1.00 35.33 H new ATOM 0 HD2 HIS A 61 27.719 7.193 -4.401 1.00 65.34 H new ATOM 0 HE1 HIS A 61 25.608 10.818 -3.772 1.00 31.33 H new ATOM 0 HE2 HIS A 61 26.509 8.712 -2.662 1.00 63.51 H new ATOM 628 N GLU A 62 28.428 8.849 -9.968 1.00 23.22 N ATOM 629 CA GLU A 62 29.218 9.459 -11.031 1.00 71.11 C ATOM 630 C GLU A 62 28.317 9.988 -12.143 1.00 74.11 C ATOM 631 O GLU A 62 28.640 10.978 -12.799 1.00 75.51 O ATOM 632 CB GLU A 62 30.212 8.446 -11.604 1.00 10.34 C ATOM 633 CG GLU A 62 31.295 9.076 -12.464 1.00 74.21 C ATOM 634 CD GLU A 62 32.642 8.403 -12.291 1.00 63.32 C ATOM 635 OE1 GLU A 62 33.274 8.605 -11.233 1.00 44.32 O ATOM 636 OE2 GLU A 62 33.065 7.674 -13.213 1.00 12.11 O ATOM 0 H GLU A 62 28.694 7.891 -9.741 1.00 23.22 H new ATOM 0 HA GLU A 62 29.769 10.297 -10.604 1.00 71.11 H new ATOM 0 HB2 GLU A 62 30.681 7.905 -10.782 1.00 10.34 H new ATOM 0 HB3 GLU A 62 29.668 7.712 -12.199 1.00 10.34 H new ATOM 0 HG2 GLU A 62 30.998 9.023 -13.512 1.00 74.21 H new ATOM 0 HG3 GLU A 62 31.386 10.132 -12.211 1.00 74.21 H new ATOM 643 N GLU A 63 27.186 9.320 -12.348 1.00 72.24 N ATOM 644 CA GLU A 63 26.239 9.722 -13.382 1.00 33.23 C ATOM 645 C GLU A 63 25.440 10.945 -12.941 1.00 52.23 C ATOM 646 O GLU A 63 25.016 11.755 -13.767 1.00 62.45 O ATOM 647 CB GLU A 63 25.288 8.569 -13.710 1.00 34.15 C ATOM 648 CG GLU A 63 25.967 7.210 -13.743 1.00 11.20 C ATOM 649 CD GLU A 63 27.282 7.234 -14.498 1.00 73.20 C ATOM 650 OE1 GLU A 63 27.280 7.643 -15.678 1.00 2.51 O ATOM 651 OE2 GLU A 63 28.311 6.843 -13.910 1.00 24.21 O ATOM 0 H GLU A 63 26.903 8.499 -11.813 1.00 72.24 H new ATOM 0 HA GLU A 63 26.805 9.982 -14.276 1.00 33.23 H new ATOM 0 HB2 GLU A 63 24.488 8.548 -12.970 1.00 34.15 H new ATOM 0 HB3 GLU A 63 24.823 8.757 -14.678 1.00 34.15 H new ATOM 0 HG2 GLU A 63 26.144 6.872 -12.722 1.00 11.20 H new ATOM 0 HG3 GLU A 63 25.299 6.485 -14.208 1.00 11.20 H new ATOM 658 N LEU A 64 25.237 11.073 -11.635 1.00 22.13 N ATOM 659 CA LEU A 64 24.489 12.197 -11.083 1.00 33.22 C ATOM 660 C LEU A 64 25.262 13.501 -11.250 1.00 22.20 C ATOM 661 O LEU A 64 24.674 14.580 -11.317 1.00 11.32 O ATOM 662 CB LEU A 64 24.186 11.956 -9.603 1.00 3.13 C ATOM 663 CG LEU A 64 22.887 11.211 -9.296 1.00 12.03 C ATOM 664 CD1 LEU A 64 22.737 10.994 -7.798 1.00 21.11 C ATOM 665 CD2 LEU A 64 21.691 11.974 -9.848 1.00 65.31 C ATOM 0 H LEU A 64 25.580 10.412 -10.938 1.00 22.13 H new ATOM 0 HA LEU A 64 23.550 12.280 -11.631 1.00 33.22 H new ATOM 0 HB2 LEU A 64 25.014 11.395 -9.170 1.00 3.13 H new ATOM 0 HB3 LEU A 64 24.156 12.921 -9.097 1.00 3.13 H new ATOM 0 HG LEU A 64 22.927 10.236 -9.782 1.00 12.03 H new ATOM 0 HD11 LEU A 64 21.807 10.462 -7.599 1.00 21.11 H new ATOM 0 HD12 LEU A 64 23.577 10.406 -7.430 1.00 21.11 H new ATOM 0 HD13 LEU A 64 22.719 11.959 -7.291 1.00 21.11 H new ATOM 0 HD21 LEU A 64 20.775 11.429 -9.620 1.00 65.31 H new ATOM 0 HD22 LEU A 64 21.648 12.963 -9.391 1.00 65.31 H new ATOM 0 HD23 LEU A 64 21.792 12.077 -10.928 1.00 65.31 H new ATOM 677 N LYS A 65 26.585 13.393 -11.319 1.00 53.50 N ATOM 678 CA LYS A 65 27.440 14.563 -11.482 1.00 63.22 C ATOM 679 C LYS A 65 27.181 15.244 -12.822 1.00 53.20 C ATOM 680 O LYS A 65 27.109 16.470 -12.901 1.00 1.23 O ATOM 681 CB LYS A 65 28.913 14.161 -11.379 1.00 64.14 C ATOM 682 CG LYS A 65 29.354 13.823 -9.966 1.00 24.22 C ATOM 683 CD LYS A 65 30.856 13.981 -9.797 1.00 41.33 C ATOM 684 CE LYS A 65 31.481 12.743 -9.173 1.00 13.02 C ATOM 685 NZ LYS A 65 31.948 11.777 -10.205 1.00 73.31 N ATOM 0 H LYS A 65 27.088 12.507 -11.265 1.00 53.50 H new ATOM 0 HA LYS A 65 27.205 15.268 -10.685 1.00 63.22 H new ATOM 0 HB2 LYS A 65 29.092 13.299 -12.022 1.00 64.14 H new ATOM 0 HB3 LYS A 65 29.530 14.975 -11.758 1.00 64.14 H new ATOM 0 HG2 LYS A 65 28.837 14.471 -9.258 1.00 24.22 H new ATOM 0 HG3 LYS A 65 29.066 12.799 -9.729 1.00 24.22 H new ATOM 0 HD2 LYS A 65 31.314 14.171 -10.768 1.00 41.33 H new ATOM 0 HD3 LYS A 65 31.063 14.849 -9.171 1.00 41.33 H new ATOM 0 HE2 LYS A 65 32.322 13.038 -8.545 1.00 13.02 H new ATOM 0 HE3 LYS A 65 30.753 12.257 -8.524 1.00 13.02 H new ATOM 0 HZ1 LYS A 65 31.746 10.807 -9.889 1.00 73.31 H new ATOM 0 HZ2 LYS A 65 31.453 11.960 -11.101 1.00 73.31 H new ATOM 0 HZ3 LYS A 65 32.972 11.889 -10.347 1.00 73.31 H new ATOM 699 N GLN A 66 27.039 14.441 -13.872 1.00 3.24 N ATOM 700 CA GLN A 66 26.787 14.968 -15.207 1.00 53.25 C ATOM 701 C GLN A 66 25.307 15.286 -15.396 1.00 41.14 C ATOM 702 O GLN A 66 24.922 15.950 -16.360 1.00 0.33 O ATOM 703 CB GLN A 66 27.245 13.967 -16.269 1.00 31.51 C ATOM 704 CG GLN A 66 28.532 14.369 -16.970 1.00 41.42 C ATOM 705 CD GLN A 66 28.583 13.901 -18.411 1.00 21.40 C ATOM 706 OE1 GLN A 66 27.667 14.158 -19.192 1.00 50.05 O ATOM 707 NE2 GLN A 66 29.657 13.208 -18.771 1.00 4.12 N ATOM 0 H GLN A 66 27.094 13.424 -13.823 1.00 3.24 H new ATOM 0 HA GLN A 66 27.356 15.891 -15.319 1.00 53.25 H new ATOM 0 HB2 GLN A 66 27.385 12.993 -15.801 1.00 31.51 H new ATOM 0 HB3 GLN A 66 26.456 13.853 -17.013 1.00 31.51 H new ATOM 0 HG2 GLN A 66 28.634 15.454 -16.941 1.00 41.42 H new ATOM 0 HG3 GLN A 66 29.382 13.955 -16.427 1.00 41.42 H new ATOM 0 HE21 GLN A 66 30.393 13.018 -18.091 1.00 4.12 H new ATOM 0 HE22 GLN A 66 29.746 12.866 -19.728 1.00 4.12 H new ATOM 716 N LEU A 67 24.482 14.808 -14.472 1.00 33.01 N ATOM 717 CA LEU A 67 23.043 15.041 -14.537 1.00 21.15 C ATOM 718 C LEU A 67 22.712 16.495 -14.215 1.00 71.22 C ATOM 719 O LEU A 67 21.661 17.003 -14.603 1.00 40.14 O ATOM 720 CB LEU A 67 22.312 14.113 -13.565 1.00 21.31 C ATOM 721 CG LEU A 67 21.433 13.035 -14.200 1.00 32.35 C ATOM 722 CD1 LEU A 67 20.747 12.205 -13.125 1.00 54.05 C ATOM 723 CD2 LEU A 67 20.405 13.664 -15.128 1.00 75.23 C ATOM 0 H LEU A 67 24.784 14.257 -13.669 1.00 33.01 H new ATOM 0 HA LEU A 67 22.711 14.828 -15.553 1.00 21.15 H new ATOM 0 HB2 LEU A 67 23.054 13.624 -12.934 1.00 21.31 H new ATOM 0 HB3 LEU A 67 21.689 14.723 -12.911 1.00 21.31 H new ATOM 0 HG LEU A 67 22.069 12.375 -14.790 1.00 32.35 H new ATOM 0 HD11 LEU A 67 20.126 11.443 -13.595 1.00 54.05 H new ATOM 0 HD12 LEU A 67 21.500 11.725 -12.500 1.00 54.05 H new ATOM 0 HD13 LEU A 67 20.123 12.852 -12.508 1.00 54.05 H new ATOM 0 HD21 LEU A 67 19.788 12.882 -15.571 1.00 75.23 H new ATOM 0 HD22 LEU A 67 19.773 14.347 -14.561 1.00 75.23 H new ATOM 0 HD23 LEU A 67 20.916 14.214 -15.918 1.00 75.23 H new ATOM 735 N GLY A 68 23.618 17.160 -13.505 1.00 30.13 N ATOM 736 CA GLY A 68 23.405 18.550 -13.145 1.00 75.42 C ATOM 737 C GLY A 68 23.435 18.772 -11.646 1.00 72.21 C ATOM 738 O GLY A 68 23.006 19.818 -11.158 1.00 73.14 O ATOM 0 H GLY A 68 24.496 16.761 -13.173 1.00 30.13 H new ATOM 0 HA2 GLY A 68 24.172 19.166 -13.616 1.00 75.42 H new ATOM 0 HA3 GLY A 68 22.444 18.881 -13.539 1.00 75.42 H new ATOM 742 N ILE A 69 23.941 17.786 -10.914 1.00 23.25 N ATOM 743 CA ILE A 69 24.025 17.879 -9.461 1.00 71.13 C ATOM 744 C ILE A 69 25.458 18.139 -9.009 1.00 33.44 C ATOM 745 O ILE A 69 26.386 17.444 -9.423 1.00 11.14 O ATOM 746 CB ILE A 69 23.509 16.595 -8.784 1.00 42.43 C ATOM 747 CG1 ILE A 69 22.137 16.214 -9.343 1.00 15.44 C ATOM 748 CG2 ILE A 69 23.440 16.783 -7.276 1.00 41.11 C ATOM 749 CD1 ILE A 69 21.559 14.961 -8.723 1.00 60.14 C ATOM 0 H ILE A 69 24.299 16.913 -11.302 1.00 23.25 H new ATOM 0 HA ILE A 69 23.395 18.716 -9.161 1.00 71.13 H new ATOM 0 HB ILE A 69 24.205 15.784 -8.998 1.00 42.43 H new ATOM 0 HG12 ILE A 69 21.446 17.041 -9.182 1.00 15.44 H new ATOM 0 HG13 ILE A 69 22.219 16.072 -10.421 1.00 15.44 H new ATOM 0 HG21 ILE A 69 23.074 15.867 -6.812 1.00 41.11 H new ATOM 0 HG22 ILE A 69 24.434 17.012 -6.892 1.00 41.11 H new ATOM 0 HG23 ILE A 69 22.763 17.604 -7.042 1.00 41.11 H new ATOM 0 HD11 ILE A 69 20.586 14.751 -9.167 1.00 60.14 H new ATOM 0 HD12 ILE A 69 22.230 14.122 -8.906 1.00 60.14 H new ATOM 0 HD13 ILE A 69 21.444 15.106 -7.649 1.00 60.14 H new ATOM 761 N SER A 70 25.630 19.142 -8.155 1.00 0.54 N ATOM 762 CA SER A 70 26.950 19.496 -7.646 1.00 64.34 C ATOM 763 C SER A 70 27.023 19.293 -6.136 1.00 41.10 C ATOM 764 O SER A 70 28.102 19.100 -5.576 1.00 12.31 O ATOM 765 CB SER A 70 27.282 20.948 -7.994 1.00 42.12 C ATOM 766 OG SER A 70 27.687 21.069 -9.347 1.00 30.11 O ATOM 0 H SER A 70 24.871 19.725 -7.800 1.00 0.54 H new ATOM 0 HA SER A 70 27.682 18.841 -8.118 1.00 64.34 H new ATOM 0 HB2 SER A 70 26.410 21.577 -7.815 1.00 42.12 H new ATOM 0 HB3 SER A 70 28.075 21.310 -7.340 1.00 42.12 H new ATOM 0 HG SER A 70 27.892 22.007 -9.545 1.00 30.11 H new ATOM 772 N ALA A 71 25.867 19.339 -5.483 1.00 34.41 N ATOM 773 CA ALA A 71 25.798 19.158 -4.038 1.00 54.31 C ATOM 774 C ALA A 71 25.979 17.693 -3.658 1.00 64.35 C ATOM 775 O ALA A 71 25.264 16.819 -4.150 1.00 41.14 O ATOM 776 CB ALA A 71 24.474 19.684 -3.503 1.00 74.34 C ATOM 0 H ALA A 71 24.965 19.500 -5.931 1.00 34.41 H new ATOM 0 HA ALA A 71 26.612 19.726 -3.587 1.00 54.31 H new ATOM 0 HB1 ALA A 71 24.436 19.542 -2.423 1.00 74.34 H new ATOM 0 HB2 ALA A 71 24.385 20.746 -3.733 1.00 74.34 H new ATOM 0 HB3 ALA A 71 23.652 19.141 -3.969 1.00 74.34 H new ATOM 782 N THR A 72 26.942 17.429 -2.780 1.00 70.52 N ATOM 783 CA THR A 72 27.219 16.068 -2.336 1.00 42.41 C ATOM 784 C THR A 72 26.107 15.548 -1.432 1.00 63.25 C ATOM 785 O THR A 72 25.524 14.496 -1.692 1.00 43.02 O ATOM 786 CB THR A 72 28.559 15.986 -1.581 1.00 44.03 C ATOM 787 OG1 THR A 72 29.590 16.627 -2.342 1.00 31.25 O ATOM 788 CG2 THR A 72 28.943 14.538 -1.317 1.00 3.03 C ATOM 0 H THR A 72 27.543 18.140 -2.362 1.00 70.52 H new ATOM 0 HA THR A 72 27.276 15.448 -3.231 1.00 42.41 H new ATOM 0 HB THR A 72 28.444 16.495 -0.624 1.00 44.03 H new ATOM 0 HG1 THR A 72 30.438 16.572 -1.855 1.00 31.25 H new ATOM 0 HG21 THR A 72 29.893 14.505 -0.783 1.00 3.03 H new ATOM 0 HG22 THR A 72 28.171 14.061 -0.714 1.00 3.03 H new ATOM 0 HG23 THR A 72 29.041 14.009 -2.265 1.00 3.03 H new ATOM 796 N GLY A 73 25.817 16.292 -0.369 1.00 64.04 N ATOM 797 CA GLY A 73 24.775 15.889 0.556 1.00 21.24 C ATOM 798 C GLY A 73 23.458 15.610 -0.139 1.00 73.24 C ATOM 799 O GLY A 73 22.642 14.827 0.350 1.00 42.41 O ATOM 0 H GLY A 73 26.285 17.167 -0.132 1.00 64.04 H new ATOM 0 HA2 GLY A 73 25.095 14.996 1.092 1.00 21.24 H new ATOM 0 HA3 GLY A 73 24.631 16.673 1.300 1.00 21.24 H new ATOM 803 N HIS A 74 23.247 16.252 -1.284 1.00 61.01 N ATOM 804 CA HIS A 74 22.018 16.069 -2.048 1.00 41.51 C ATOM 805 C HIS A 74 22.093 14.810 -2.906 1.00 25.24 C ATOM 806 O HIS A 74 21.121 14.063 -3.015 1.00 60.21 O ATOM 807 CB HIS A 74 21.757 17.288 -2.934 1.00 3.44 C ATOM 808 CG HIS A 74 21.635 18.570 -2.168 1.00 20.21 C ATOM 809 ND1 HIS A 74 21.464 19.796 -2.775 1.00 71.10 N ATOM 810 CD2 HIS A 74 21.658 18.811 -0.836 1.00 61.02 C ATOM 811 CE1 HIS A 74 21.389 20.736 -1.850 1.00 52.11 C ATOM 812 NE2 HIS A 74 21.503 20.165 -0.665 1.00 24.42 N ATOM 0 H HIS A 74 23.911 16.903 -1.703 1.00 61.01 H new ATOM 0 HA HIS A 74 21.195 15.958 -1.342 1.00 41.51 H new ATOM 0 HB2 HIS A 74 22.568 17.382 -3.657 1.00 3.44 H new ATOM 0 HB3 HIS A 74 20.841 17.125 -3.502 1.00 3.44 H new ATOM 0 HD2 HIS A 74 21.776 18.076 -0.054 1.00 61.02 H new ATOM 0 HE1 HIS A 74 21.257 21.792 -2.032 1.00 52.11 H new ATOM 0 HE2 HIS A 74 21.480 20.650 0.232 1.00 24.42 H new ATOM 820 N ARG A 75 23.254 14.581 -3.512 1.00 53.21 N ATOM 821 CA ARG A 75 23.455 13.413 -4.361 1.00 51.33 C ATOM 822 C ARG A 75 23.172 12.126 -3.592 1.00 4.43 C ATOM 823 O ARG A 75 22.391 11.284 -4.034 1.00 40.02 O ATOM 824 CB ARG A 75 24.885 13.392 -4.905 1.00 33.31 C ATOM 825 CG ARG A 75 24.984 12.896 -6.338 1.00 52.13 C ATOM 826 CD ARG A 75 26.389 13.071 -6.892 1.00 62.12 C ATOM 827 NE ARG A 75 26.878 14.437 -6.724 1.00 31.21 N ATOM 828 CZ ARG A 75 28.166 14.761 -6.722 1.00 40.40 C ATOM 829 NH1 ARG A 75 29.090 13.823 -6.879 1.00 53.40 N ATOM 830 NH2 ARG A 75 28.532 16.027 -6.563 1.00 63.13 N ATOM 0 H ARG A 75 24.069 15.189 -3.431 1.00 53.21 H new ATOM 0 HA ARG A 75 22.757 13.477 -5.196 1.00 51.33 H new ATOM 0 HB2 ARG A 75 25.301 14.398 -4.848 1.00 33.31 H new ATOM 0 HB3 ARG A 75 25.498 12.757 -4.266 1.00 33.31 H new ATOM 0 HG2 ARG A 75 24.704 11.844 -6.380 1.00 52.13 H new ATOM 0 HG3 ARG A 75 24.275 13.440 -6.962 1.00 52.13 H new ATOM 0 HD2 ARG A 75 27.065 12.380 -6.389 1.00 62.12 H new ATOM 0 HD3 ARG A 75 26.396 12.811 -7.951 1.00 62.12 H new ATOM 0 HE ARG A 75 26.193 15.183 -6.602 1.00 31.21 H new ATOM 0 HH11 ARG A 75 28.812 12.849 -7.002 1.00 53.40 H new ATOM 0 HH12 ARG A 75 30.078 14.075 -6.877 1.00 53.40 H new ATOM 0 HH21 ARG A 75 27.824 16.751 -6.442 1.00 63.13 H new ATOM 0 HH22 ARG A 75 29.521 16.276 -6.561 1.00 63.13 H new ATOM 844 N LYS A 76 23.814 11.981 -2.437 1.00 72.42 N ATOM 845 CA LYS A 76 23.632 10.798 -1.605 1.00 22.55 C ATOM 846 C LYS A 76 22.207 10.724 -1.067 1.00 14.31 C ATOM 847 O LYS A 76 21.764 9.676 -0.596 1.00 51.33 O ATOM 848 CB LYS A 76 24.627 10.809 -0.442 1.00 1.43 C ATOM 849 CG LYS A 76 26.077 10.912 -0.883 1.00 31.32 C ATOM 850 CD LYS A 76 26.987 11.288 0.275 1.00 54.24 C ATOM 851 CE LYS A 76 26.941 10.246 1.381 1.00 22.22 C ATOM 852 NZ LYS A 76 28.281 9.648 1.635 1.00 21.41 N ATOM 0 H LYS A 76 24.465 12.668 -2.057 1.00 72.42 H new ATOM 0 HA LYS A 76 23.814 9.919 -2.223 1.00 22.55 H new ATOM 0 HB2 LYS A 76 24.395 11.647 0.215 1.00 1.43 H new ATOM 0 HB3 LYS A 76 24.498 9.899 0.144 1.00 1.43 H new ATOM 0 HG2 LYS A 76 26.398 9.960 -1.305 1.00 31.32 H new ATOM 0 HG3 LYS A 76 26.166 11.657 -1.673 1.00 31.32 H new ATOM 0 HD2 LYS A 76 28.011 11.393 -0.085 1.00 54.24 H new ATOM 0 HD3 LYS A 76 26.688 12.257 0.674 1.00 54.24 H new ATOM 0 HE2 LYS A 76 26.568 10.705 2.297 1.00 22.22 H new ATOM 0 HE3 LYS A 76 26.237 9.459 1.110 1.00 22.22 H new ATOM 0 HZ1 LYS A 76 28.208 8.942 2.396 1.00 21.41 H new ATOM 0 HZ2 LYS A 76 28.626 9.188 0.768 1.00 21.41 H new ATOM 0 HZ3 LYS A 76 28.946 10.395 1.919 1.00 21.41 H new ATOM 866 N ARG A 77 21.493 11.843 -1.142 1.00 33.35 N ATOM 867 CA ARG A 77 20.117 11.904 -0.663 1.00 1.45 C ATOM 868 C ARG A 77 19.163 11.264 -1.666 1.00 73.11 C ATOM 869 O ARG A 77 18.087 10.790 -1.299 1.00 52.52 O ATOM 870 CB ARG A 77 19.708 13.356 -0.408 1.00 53.32 C ATOM 871 CG ARG A 77 18.668 13.513 0.690 1.00 63.34 C ATOM 872 CD ARG A 77 18.816 14.843 1.412 1.00 63.14 C ATOM 873 NE ARG A 77 18.911 14.672 2.859 1.00 13.50 N ATOM 874 CZ ARG A 77 19.261 15.646 3.692 1.00 34.03 C ATOM 875 NH1 ARG A 77 19.547 16.853 3.224 1.00 22.21 N ATOM 876 NH2 ARG A 77 19.324 15.413 4.997 1.00 12.31 N ATOM 0 H ARG A 77 21.844 12.719 -1.529 1.00 33.35 H new ATOM 0 HA ARG A 77 20.059 11.347 0.272 1.00 1.45 H new ATOM 0 HB2 ARG A 77 20.594 13.933 -0.142 1.00 53.32 H new ATOM 0 HB3 ARG A 77 19.316 13.781 -1.332 1.00 53.32 H new ATOM 0 HG2 ARG A 77 17.669 13.441 0.260 1.00 63.34 H new ATOM 0 HG3 ARG A 77 18.767 12.697 1.405 1.00 63.34 H new ATOM 0 HD2 ARG A 77 19.706 15.356 1.048 1.00 63.14 H new ATOM 0 HD3 ARG A 77 17.963 15.480 1.177 1.00 63.14 H new ATOM 0 HE ARG A 77 18.697 13.755 3.251 1.00 13.50 H new ATOM 0 HH11 ARG A 77 19.499 17.036 2.222 1.00 22.21 H new ATOM 0 HH12 ARG A 77 19.815 17.599 3.866 1.00 22.21 H new ATOM 0 HH21 ARG A 77 19.104 14.486 5.361 1.00 12.31 H new ATOM 0 HH22 ARG A 77 19.593 16.161 5.636 1.00 12.31 H new ATOM 890 N ILE A 78 19.564 11.254 -2.933 1.00 31.33 N ATOM 891 CA ILE A 78 18.745 10.671 -3.988 1.00 53.23 C ATOM 892 C ILE A 78 18.994 9.172 -4.113 1.00 72.13 C ATOM 893 O ILE A 78 18.061 8.369 -4.054 1.00 2.42 O ATOM 894 CB ILE A 78 19.019 11.341 -5.348 1.00 32.21 C ATOM 895 CG1 ILE A 78 18.591 12.809 -5.313 1.00 52.42 C ATOM 896 CG2 ILE A 78 18.293 10.598 -6.460 1.00 2.11 C ATOM 897 CD1 ILE A 78 19.732 13.777 -5.535 1.00 62.24 C ATOM 0 H ILE A 78 20.451 11.643 -3.253 1.00 31.33 H new ATOM 0 HA ILE A 78 17.705 10.842 -3.711 1.00 53.23 H new ATOM 0 HB ILE A 78 20.090 11.299 -5.548 1.00 32.21 H new ATOM 0 HG12 ILE A 78 17.830 12.975 -6.076 1.00 52.42 H new ATOM 0 HG13 ILE A 78 18.128 13.021 -4.349 1.00 52.42 H new ATOM 0 HG21 ILE A 78 18.496 11.083 -7.415 1.00 2.11 H new ATOM 0 HG22 ILE A 78 18.642 9.566 -6.496 1.00 2.11 H new ATOM 0 HG23 ILE A 78 17.220 10.612 -6.267 1.00 2.11 H new ATOM 0 HD11 ILE A 78 19.355 14.799 -5.497 1.00 62.24 H new ATOM 0 HD12 ILE A 78 20.483 13.638 -4.758 1.00 62.24 H new ATOM 0 HD13 ILE A 78 20.181 13.592 -6.511 1.00 62.24 H new ATOM 909 N LEU A 79 20.257 8.800 -4.285 1.00 45.12 N ATOM 910 CA LEU A 79 20.631 7.396 -4.417 1.00 12.04 C ATOM 911 C LEU A 79 20.117 6.583 -3.233 1.00 21.12 C ATOM 912 O LEU A 79 19.731 5.424 -3.384 1.00 70.31 O ATOM 913 CB LEU A 79 22.151 7.260 -4.522 1.00 73.24 C ATOM 914 CG LEU A 79 22.771 7.679 -5.856 1.00 30.13 C ATOM 915 CD1 LEU A 79 24.276 7.459 -5.837 1.00 74.31 C ATOM 916 CD2 LEU A 79 22.132 6.913 -7.005 1.00 42.32 C ATOM 0 H LEU A 79 21.040 9.451 -4.336 1.00 45.12 H new ATOM 0 HA LEU A 79 20.174 7.008 -5.327 1.00 12.04 H new ATOM 0 HB2 LEU A 79 22.605 7.856 -3.730 1.00 73.24 H new ATOM 0 HB3 LEU A 79 22.417 6.220 -4.331 1.00 73.24 H new ATOM 0 HG LEU A 79 22.582 8.742 -6.005 1.00 30.13 H new ATOM 0 HD11 LEU A 79 24.700 7.763 -6.794 1.00 74.31 H new ATOM 0 HD12 LEU A 79 24.720 8.053 -5.038 1.00 74.31 H new ATOM 0 HD13 LEU A 79 24.487 6.404 -5.665 1.00 74.31 H new ATOM 0 HD21 LEU A 79 22.585 7.224 -7.946 1.00 42.32 H new ATOM 0 HD22 LEU A 79 22.290 5.844 -6.862 1.00 42.32 H new ATOM 0 HD23 LEU A 79 21.062 7.122 -7.031 1.00 42.32 H new ATOM 928 N ARG A 80 20.114 7.199 -2.055 1.00 55.13 N ATOM 929 CA ARG A 80 19.646 6.533 -0.846 1.00 21.23 C ATOM 930 C ARG A 80 18.176 6.145 -0.972 1.00 53.12 C ATOM 931 O ARG A 80 17.695 5.254 -0.270 1.00 52.51 O ATOM 932 CB ARG A 80 19.843 7.440 0.370 1.00 14.13 C ATOM 933 CG ARG A 80 21.165 7.221 1.086 1.00 4.21 C ATOM 934 CD ARG A 80 21.234 5.841 1.720 1.00 61.31 C ATOM 935 NE ARG A 80 21.060 5.894 3.169 1.00 50.31 N ATOM 936 CZ ARG A 80 22.001 6.313 4.007 1.00 4.22 C ATOM 937 NH1 ARG A 80 23.177 6.713 3.543 1.00 40.32 N ATOM 938 NH2 ARG A 80 21.767 6.333 5.313 1.00 5.12 N ATOM 0 H ARG A 80 20.430 8.158 -1.913 1.00 55.13 H new ATOM 0 HA ARG A 80 20.233 5.624 -0.712 1.00 21.23 H new ATOM 0 HB2 ARG A 80 19.781 8.480 0.050 1.00 14.13 H new ATOM 0 HB3 ARG A 80 19.027 7.273 1.073 1.00 14.13 H new ATOM 0 HG2 ARG A 80 21.986 7.339 0.379 1.00 4.21 H new ATOM 0 HG3 ARG A 80 21.294 7.983 1.855 1.00 4.21 H new ATOM 0 HD2 ARG A 80 20.464 5.204 1.286 1.00 61.31 H new ATOM 0 HD3 ARG A 80 22.195 5.383 1.487 1.00 61.31 H new ATOM 0 HE ARG A 80 20.167 5.593 3.559 1.00 50.31 H new ATOM 0 HH11 ARG A 80 23.361 6.699 2.540 1.00 40.32 H new ATOM 0 HH12 ARG A 80 23.898 7.034 4.189 1.00 40.32 H new ATOM 0 HH21 ARG A 80 20.864 6.026 5.674 1.00 5.12 H new ATOM 0 HH22 ARG A 80 22.490 6.655 5.956 1.00 5.12 H new ATOM 952 N LEU A 81 17.467 6.819 -1.871 1.00 12.33 N ATOM 953 CA LEU A 81 16.051 6.546 -2.089 1.00 55.14 C ATOM 954 C LEU A 81 15.856 5.571 -3.246 1.00 43.44 C ATOM 955 O LEU A 81 14.916 4.776 -3.251 1.00 53.11 O ATOM 956 CB LEU A 81 15.298 7.847 -2.372 1.00 14.41 C ATOM 957 CG LEU A 81 13.773 7.743 -2.421 1.00 12.52 C ATOM 958 CD1 LEU A 81 13.176 7.998 -1.045 1.00 41.03 C ATOM 959 CD2 LEU A 81 13.204 8.720 -3.440 1.00 1.11 C ATOM 0 H LEU A 81 17.850 7.558 -2.461 1.00 12.33 H new ATOM 0 HA LEU A 81 15.651 6.091 -1.183 1.00 55.14 H new ATOM 0 HB2 LEU A 81 15.568 8.574 -1.606 1.00 14.41 H new ATOM 0 HB3 LEU A 81 15.646 8.245 -3.325 1.00 14.41 H new ATOM 0 HG LEU A 81 13.507 6.732 -2.729 1.00 12.52 H new ATOM 0 HD11 LEU A 81 12.090 7.920 -1.099 1.00 41.03 H new ATOM 0 HD12 LEU A 81 13.558 7.260 -0.340 1.00 41.03 H new ATOM 0 HD13 LEU A 81 13.451 8.997 -0.708 1.00 41.03 H new ATOM 0 HD21 LEU A 81 12.118 8.632 -3.461 1.00 1.11 H new ATOM 0 HD22 LEU A 81 13.480 9.737 -3.162 1.00 1.11 H new ATOM 0 HD23 LEU A 81 13.606 8.491 -4.427 1.00 1.11 H new ATOM 971 N LEU A 82 16.752 5.637 -4.225 1.00 25.32 N ATOM 972 CA LEU A 82 16.682 4.758 -5.387 1.00 54.12 C ATOM 973 C LEU A 82 16.909 3.304 -4.986 1.00 13.25 C ATOM 974 O LEU A 82 16.371 2.388 -5.607 1.00 12.12 O ATOM 975 CB LEU A 82 17.717 5.178 -6.432 1.00 74.04 C ATOM 976 CG LEU A 82 17.243 5.171 -7.886 1.00 63.13 C ATOM 977 CD1 LEU A 82 18.352 5.649 -8.811 1.00 30.10 C ATOM 978 CD2 LEU A 82 16.774 3.780 -8.288 1.00 22.03 C ATOM 0 H LEU A 82 17.535 6.290 -4.237 1.00 25.32 H new ATOM 0 HA LEU A 82 15.684 4.845 -5.817 1.00 54.12 H new ATOM 0 HB2 LEU A 82 18.063 6.182 -6.188 1.00 74.04 H new ATOM 0 HB3 LEU A 82 18.578 4.515 -6.348 1.00 74.04 H new ATOM 0 HG LEU A 82 16.401 5.857 -7.977 1.00 63.13 H new ATOM 0 HD11 LEU A 82 17.997 5.637 -9.841 1.00 30.10 H new ATOM 0 HD12 LEU A 82 18.641 6.664 -8.538 1.00 30.10 H new ATOM 0 HD13 LEU A 82 19.214 4.989 -8.717 1.00 30.10 H new ATOM 0 HD21 LEU A 82 16.440 3.794 -9.326 1.00 22.03 H new ATOM 0 HD22 LEU A 82 17.597 3.073 -8.181 1.00 22.03 H new ATOM 0 HD23 LEU A 82 15.948 3.475 -7.646 1.00 22.03 H new ATOM 990 N GLN A 83 17.707 3.102 -3.942 1.00 74.31 N ATOM 991 CA GLN A 83 18.003 1.759 -3.457 1.00 30.00 C ATOM 992 C GLN A 83 16.726 1.038 -3.036 1.00 45.04 C ATOM 993 O GLN A 83 16.700 -0.188 -2.925 1.00 65.23 O ATOM 994 CB GLN A 83 18.978 1.823 -2.280 1.00 61.32 C ATOM 995 CG GLN A 83 20.420 2.064 -2.697 1.00 70.12 C ATOM 996 CD GLN A 83 21.374 2.076 -1.519 1.00 51.41 C ATOM 997 OE1 GLN A 83 21.267 1.253 -0.610 1.00 33.11 O ATOM 998 NE2 GLN A 83 22.315 3.013 -1.529 1.00 11.31 N ATOM 0 H GLN A 83 18.159 3.850 -3.417 1.00 74.31 H new ATOM 0 HA GLN A 83 18.463 1.199 -4.271 1.00 30.00 H new ATOM 0 HB2 GLN A 83 18.666 2.619 -1.604 1.00 61.32 H new ATOM 0 HB3 GLN A 83 18.921 0.889 -1.721 1.00 61.32 H new ATOM 0 HG2 GLN A 83 20.726 1.288 -3.399 1.00 70.12 H new ATOM 0 HG3 GLN A 83 20.488 3.016 -3.224 1.00 70.12 H new ATOM 0 HE21 GLN A 83 22.367 3.675 -2.303 1.00 11.31 H new ATOM 0 HE22 GLN A 83 22.986 3.070 -0.763 1.00 11.31 H new