USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 501 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 14 GLN : amide:sc= 0 X(o=-0.68,f=-0.68) USER MOD Set 1.2: A 17 GLN :FLIP amide:sc= -0.676 F(o=-1.6,f=-0.68) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -16.2! C(o=-16!,f=-26!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 165:sc= -0.674 USER MOD Single : A 30 SER OG : rot 53:sc= 0.0174 USER MOD Single : A 42 MET CE :methyl -119:sc= -1.38 (180deg=-2.77!) USER MOD Single : A 43 GLN : amide:sc= -1.01 X(o=-1,f=-0.75) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -6.66! C(o=-6.7!,f=-24!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -134:sc= -0.0845 (180deg=-3.14!) USER MOD Single : A 64 ASN : amide:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 69 MET CE :methyl 136:sc= -3.01! (180deg=-7.87!) USER MOD Single : A 72 GLN : amide:sc= -1.19 K(o=-1.2,f=-3.8!) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -0.934 -9.304 -10.711 1.00 0.00 N ATOM 60 CA GLY A 7 -0.911 -7.882 -10.411 1.00 0.00 C ATOM 61 C GLY A 7 -0.155 -7.609 -9.110 1.00 0.00 C ATOM 62 O GLY A 7 0.306 -8.539 -8.448 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.438 -7.341 -11.231 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.931 -7.507 -10.328 1.00 0.00 H new ATOM 66 N PRO A 8 -0.048 -6.296 -8.771 1.00 0.00 N ATOM 67 CA PRO A 8 0.645 -5.889 -7.561 1.00 0.00 C ATOM 68 C PRO A 8 -0.205 -6.175 -6.321 1.00 0.00 C ATOM 69 O PRO A 8 0.327 -6.504 -5.262 1.00 0.00 O ATOM 70 CB PRO A 8 0.937 -4.410 -7.753 1.00 0.00 C ATOM 71 CG PRO A 8 -0.005 -3.938 -8.849 1.00 0.00 C ATOM 72 CD PRO A 8 -0.581 -5.169 -9.530 1.00 0.00 C ATOM 0 HA PRO A 8 1.568 -6.445 -7.397 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.770 -3.856 -6.829 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.977 -4.251 -8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.803 -3.325 -8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.528 -3.317 -9.569 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.671 -5.159 -9.511 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.281 -5.219 -10.577 1.00 0.00 H new ATOM 80 N ILE A 9 -1.511 -6.038 -6.494 1.00 0.00 N ATOM 81 CA ILE A 9 -2.440 -6.277 -5.402 1.00 0.00 C ATOM 82 C ILE A 9 -2.392 -7.756 -5.012 1.00 0.00 C ATOM 83 O ILE A 9 -1.840 -8.109 -3.971 1.00 0.00 O ATOM 84 CB ILE A 9 -3.840 -5.783 -5.772 1.00 0.00 C ATOM 85 CG1 ILE A 9 -3.798 -4.337 -6.269 1.00 0.00 C ATOM 86 CG2 ILE A 9 -4.810 -5.959 -4.602 1.00 0.00 C ATOM 87 CD1 ILE A 9 -5.186 -3.870 -6.713 1.00 0.00 C ATOM 0 H ILE A 9 -1.948 -5.765 -7.374 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.148 -5.705 -4.521 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.212 -6.395 -6.594 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.428 -3.687 -5.476 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.099 -4.255 -7.101 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.798 -5.600 -4.891 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.871 -7.014 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.453 -5.388 -3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.129 -2.839 -7.062 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.543 -4.507 -7.522 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.877 -3.931 -5.872 1.00 0.00 H new ATOM 99 N SER A 10 -2.977 -8.580 -5.869 1.00 0.00 N ATOM 100 CA SER A 10 -3.008 -10.012 -5.627 1.00 0.00 C ATOM 101 C SER A 10 -1.678 -10.470 -5.026 1.00 0.00 C ATOM 102 O SER A 10 -1.658 -11.165 -4.011 1.00 0.00 O ATOM 103 CB SER A 10 -3.301 -10.782 -6.916 1.00 0.00 C ATOM 104 OG SER A 10 -4.542 -11.479 -6.852 1.00 0.00 O ATOM 0 H SER A 10 -3.433 -8.283 -6.732 1.00 0.00 H new ATOM 0 HA SER A 10 -3.810 -10.222 -4.920 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.318 -10.088 -7.757 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.496 -11.492 -7.105 1.00 0.00 H new ATOM 0 HG SER A 10 -4.693 -11.956 -7.694 1.00 0.00 H new ATOM 110 N ARG A 11 -0.599 -10.063 -5.677 1.00 0.00 N ATOM 111 CA ARG A 11 0.732 -10.423 -5.220 1.00 0.00 C ATOM 112 C ARG A 11 0.918 -10.017 -3.756 1.00 0.00 C ATOM 113 O ARG A 11 1.356 -10.823 -2.936 1.00 0.00 O ATOM 114 CB ARG A 11 1.809 -9.745 -6.070 1.00 0.00 C ATOM 115 CG ARG A 11 3.169 -10.415 -5.867 1.00 0.00 C ATOM 116 CD ARG A 11 4.140 -10.034 -6.987 1.00 0.00 C ATOM 117 NE ARG A 11 5.534 -10.268 -6.549 1.00 0.00 N ATOM 118 CZ ARG A 11 6.101 -11.479 -6.460 1.00 0.00 C ATOM 119 NH1 ARG A 11 5.396 -12.574 -6.779 1.00 0.00 N ATOM 120 NH2 ARG A 11 7.372 -11.596 -6.054 1.00 0.00 N ATOM 0 H ARG A 11 -0.619 -9.487 -6.518 1.00 0.00 H new ATOM 0 HA ARG A 11 0.835 -11.504 -5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.530 -9.792 -7.123 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.876 -8.690 -5.805 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.584 -10.118 -4.904 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.045 -11.498 -5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.927 -10.622 -7.880 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.005 -8.986 -7.256 1.00 0.00 H new ATOM 0 HE ARG A 11 6.099 -9.456 -6.299 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.428 -12.485 -7.089 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.827 -13.496 -6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.909 -10.763 -5.812 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.803 -12.518 -5.986 1.00 0.00 H new ATOM 134 N LEU A 12 0.574 -8.770 -3.472 1.00 0.00 N ATOM 135 CA LEU A 12 0.697 -8.248 -2.122 1.00 0.00 C ATOM 136 C LEU A 12 -0.223 -9.037 -1.189 1.00 0.00 C ATOM 137 O LEU A 12 0.165 -9.381 -0.073 1.00 0.00 O ATOM 138 CB LEU A 12 0.443 -6.739 -2.105 1.00 0.00 C ATOM 139 CG LEU A 12 1.053 -5.969 -0.932 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.252 -4.701 -0.633 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.190 -6.865 0.301 1.00 0.00 C ATOM 0 H LEU A 12 0.210 -8.105 -4.154 1.00 0.00 H new ATOM 0 HA LEU A 12 1.714 -8.380 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.829 -6.315 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.634 -6.572 -2.103 1.00 0.00 H new ATOM 0 HG LEU A 12 2.058 -5.656 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.707 -4.172 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.251 -4.056 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.773 -4.970 -0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.626 -6.293 1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.206 -7.230 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.835 -7.711 0.066 1.00 0.00 H new ATOM 153 N ALA A 13 -1.425 -9.301 -1.680 1.00 0.00 N ATOM 154 CA ALA A 13 -2.404 -10.044 -0.904 1.00 0.00 C ATOM 155 C ALA A 13 -1.872 -11.454 -0.636 1.00 0.00 C ATOM 156 O ALA A 13 -1.978 -11.959 0.481 1.00 0.00 O ATOM 157 CB ALA A 13 -3.741 -10.056 -1.646 1.00 0.00 C ATOM 0 H ALA A 13 -1.743 -9.014 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.572 -9.566 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.475 -10.613 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.089 -9.033 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.613 -10.531 -2.619 1.00 0.00 H new ATOM 163 N GLN A 14 -1.313 -12.049 -1.679 1.00 0.00 N ATOM 164 CA GLN A 14 -0.765 -13.390 -1.570 1.00 0.00 C ATOM 165 C GLN A 14 0.344 -13.427 -0.517 1.00 0.00 C ATOM 166 O GLN A 14 0.589 -14.464 0.096 1.00 0.00 O ATOM 167 CB GLN A 14 -0.252 -13.884 -2.924 1.00 0.00 C ATOM 168 CG GLN A 14 -1.386 -14.494 -3.751 1.00 0.00 C ATOM 169 CD GLN A 14 -0.911 -15.742 -4.497 1.00 0.00 C ATOM 170 OE1 GLN A 14 -0.874 -16.839 -3.964 1.00 0.00 O ATOM 171 NE2 GLN A 14 -0.551 -15.515 -5.757 1.00 0.00 N ATOM 0 H GLN A 14 -1.228 -11.627 -2.604 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.562 -14.062 -1.253 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.197 -13.055 -3.471 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.531 -14.626 -2.771 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.219 -14.752 -3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.757 -13.758 -4.465 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.607 -14.572 -6.141 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.219 -16.284 -6.339 1.00 0.00 H new ATOM 180 N ILE A 15 0.987 -12.281 -0.340 1.00 0.00 N ATOM 181 CA ILE A 15 2.064 -12.169 0.628 1.00 0.00 C ATOM 182 C ILE A 15 1.471 -11.979 2.025 1.00 0.00 C ATOM 183 O ILE A 15 2.002 -12.499 3.005 1.00 0.00 O ATOM 184 CB ILE A 15 3.040 -11.064 0.218 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.619 -11.332 -1.172 1.00 0.00 C ATOM 186 CG2 ILE A 15 4.135 -10.882 1.270 1.00 0.00 C ATOM 187 CD1 ILE A 15 3.993 -10.024 -1.872 1.00 0.00 C ATOM 0 H ILE A 15 0.782 -11.422 -0.851 1.00 0.00 H new ATOM 0 HA ILE A 15 2.651 -13.087 0.653 1.00 0.00 H new ATOM 0 HB ILE A 15 2.489 -10.125 0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.500 -11.968 -1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.891 -11.876 -1.774 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.815 -10.091 0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.682 -10.612 2.224 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.690 -11.814 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.402 -10.243 -2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.105 -9.401 -1.978 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.739 -9.494 -1.279 1.00 0.00 H new ATOM 199 N GLN A 16 0.378 -11.231 2.072 1.00 0.00 N ATOM 200 CA GLN A 16 -0.293 -10.966 3.333 1.00 0.00 C ATOM 201 C GLN A 16 -0.867 -12.260 3.912 1.00 0.00 C ATOM 202 O GLN A 16 -0.931 -12.425 5.130 1.00 0.00 O ATOM 203 CB GLN A 16 -1.387 -9.910 3.161 1.00 0.00 C ATOM 204 CG GLN A 16 -0.780 -8.526 2.921 1.00 0.00 C ATOM 205 CD GLN A 16 -0.660 -7.745 4.232 1.00 0.00 C ATOM 206 OE1 GLN A 16 -1.426 -6.839 4.517 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.340 -8.146 5.011 1.00 0.00 N ATOM 0 H GLN A 16 -0.059 -10.800 1.257 1.00 0.00 H new ATOM 0 HA GLN A 16 0.441 -10.571 4.036 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.029 -10.180 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.017 -9.886 4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.204 -8.631 2.465 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.400 -7.970 2.218 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.944 -8.911 4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.503 -7.688 5.908 1.00 0.00 H new ATOM 216 N GLN A 17 -1.269 -13.146 3.013 1.00 0.00 N ATOM 217 CA GLN A 17 -1.835 -14.421 3.419 1.00 0.00 C ATOM 218 C GLN A 17 -0.723 -15.441 3.668 1.00 0.00 C ATOM 219 O GLN A 17 -0.786 -16.214 4.623 1.00 0.00 O ATOM 220 CB GLN A 17 -2.829 -14.937 2.376 1.00 0.00 C ATOM 221 CG GLN A 17 -2.126 -15.811 1.335 1.00 0.00 C ATOM 222 CD GLN A 17 -3.068 -16.152 0.179 1.00 0.00 C ATOM 223 OE1 GLN A 17 -2.471 -16.208 -1.008 1.00 0.00 O flip ATOM 224 NE2 GLN A 17 -4.259 -16.351 0.353 1.00 0.00 N flip ATOM 0 H GLN A 17 -1.214 -13.006 2.004 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.381 -14.273 4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.613 -15.512 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.313 -14.095 1.882 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.248 -15.291 0.952 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.773 -16.729 1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.654 -16.292 1.292 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.860 -16.576 -0.440 1.00 0.00 H new ATOM 233 N ALA A 18 0.272 -15.410 2.793 1.00 0.00 N ATOM 234 CA ALA A 18 1.397 -16.322 2.906 1.00 0.00 C ATOM 235 C ALA A 18 2.220 -15.959 4.143 1.00 0.00 C ATOM 236 O ALA A 18 2.875 -16.818 4.732 1.00 0.00 O ATOM 237 CB ALA A 18 2.225 -16.274 1.620 1.00 0.00 C ATOM 0 H ALA A 18 0.322 -14.767 2.003 1.00 0.00 H new ATOM 0 HA ALA A 18 1.049 -17.347 3.031 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.069 -16.958 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.602 -16.569 0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.594 -15.261 1.462 1.00 0.00 H new ATOM 243 N ARG A 19 2.160 -14.685 4.502 1.00 0.00 N ATOM 244 CA ARG A 19 2.891 -14.198 5.659 1.00 0.00 C ATOM 245 C ARG A 19 2.135 -14.534 6.945 1.00 0.00 C ATOM 246 O ARG A 19 2.709 -14.505 8.033 1.00 0.00 O ATOM 247 CB ARG A 19 3.102 -12.684 5.580 1.00 0.00 C ATOM 248 CG ARG A 19 4.283 -12.342 4.670 1.00 0.00 C ATOM 249 CD ARG A 19 4.472 -10.827 4.563 1.00 0.00 C ATOM 250 NE ARG A 19 5.861 -10.518 4.156 1.00 0.00 N ATOM 251 CZ ARG A 19 6.893 -10.441 5.006 1.00 0.00 C ATOM 252 NH1 ARG A 19 6.700 -10.651 6.316 1.00 0.00 N ATOM 253 NH2 ARG A 19 8.119 -10.155 4.547 1.00 0.00 N ATOM 0 H ARG A 19 1.616 -13.975 4.012 1.00 0.00 H new ATOM 0 HA ARG A 19 3.864 -14.689 5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.198 -12.206 5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.280 -12.285 6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.192 -12.799 5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.116 -12.762 3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.771 -10.415 3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.252 -10.356 5.521 1.00 0.00 H new ATOM 0 HE ARG A 19 6.044 -10.353 3.166 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.767 -10.869 6.665 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.486 -10.592 6.963 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.266 -9.996 3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.905 -10.096 5.194 1.00 0.00 H new ATOM 267 N LYS A 20 0.858 -14.845 6.779 1.00 0.00 N ATOM 268 CA LYS A 20 0.017 -15.187 7.914 1.00 0.00 C ATOM 269 C LYS A 20 -0.165 -13.951 8.798 1.00 0.00 C ATOM 270 O LYS A 20 -0.377 -14.072 10.004 1.00 0.00 O ATOM 271 CB LYS A 20 0.585 -16.397 8.657 1.00 0.00 C ATOM 272 CG LYS A 20 0.180 -17.703 7.970 1.00 0.00 C ATOM 273 CD LYS A 20 -0.705 -18.552 8.886 1.00 0.00 C ATOM 274 CE LYS A 20 -0.869 -19.968 8.330 1.00 0.00 C ATOM 275 NZ LYS A 20 -2.149 -20.556 8.781 1.00 0.00 N ATOM 0 H LYS A 20 0.385 -14.867 5.876 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.975 -15.487 7.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.672 -16.326 8.698 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.226 -16.397 9.686 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.354 -17.482 7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.072 -18.266 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.266 -18.597 9.882 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.683 -18.083 8.990 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.837 -19.943 7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.039 -20.593 8.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.245 -21.517 8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.165 -20.597 9.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.938 -19.968 8.446 1.00 0.00 H new ATOM 289 N GLU A 21 -0.077 -12.791 8.165 1.00 0.00 N ATOM 290 CA GLU A 21 -0.229 -11.535 8.879 1.00 0.00 C ATOM 291 C GLU A 21 -1.680 -11.055 8.804 1.00 0.00 C ATOM 292 O GLU A 21 -2.413 -11.127 9.789 1.00 0.00 O ATOM 293 CB GLU A 21 0.729 -10.474 8.333 1.00 0.00 C ATOM 294 CG GLU A 21 2.186 -10.884 8.555 1.00 0.00 C ATOM 295 CD GLU A 21 2.595 -10.686 10.016 1.00 0.00 C ATOM 296 OE1 GLU A 21 2.415 -11.650 10.791 1.00 0.00 O ATOM 297 OE2 GLU A 21 3.077 -9.575 10.325 1.00 0.00 O ATOM 0 H GLU A 21 0.098 -12.694 7.165 1.00 0.00 H new ATOM 0 HA GLU A 21 0.025 -11.701 9.926 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.547 -10.328 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.537 -9.519 8.823 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.320 -11.929 8.274 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.836 -10.294 7.909 1.00 0.00 H new ATOM 304 N LYS A 22 -2.051 -10.574 7.626 1.00 0.00 N ATOM 305 CA LYS A 22 -3.400 -10.082 7.411 1.00 0.00 C ATOM 306 C LYS A 22 -3.432 -9.233 6.138 1.00 0.00 C ATOM 307 O LYS A 22 -2.517 -8.450 5.887 1.00 0.00 O ATOM 308 CB LYS A 22 -3.908 -9.347 8.653 1.00 0.00 C ATOM 309 CG LYS A 22 -5.003 -8.343 8.287 1.00 0.00 C ATOM 310 CD LYS A 22 -4.450 -6.917 8.252 1.00 0.00 C ATOM 311 CE LYS A 22 -4.398 -6.314 9.657 1.00 0.00 C ATOM 312 NZ LYS A 22 -3.038 -5.815 9.957 1.00 0.00 N ATOM 0 H LYS A 22 -1.440 -10.515 6.811 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.088 -10.913 7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.296 -10.068 9.373 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.080 -8.828 9.136 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.424 -8.597 7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.815 -8.404 9.012 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.450 -6.921 7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.075 -6.297 7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.117 -5.498 9.736 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.687 -7.065 10.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.020 -5.409 10.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.360 -6.601 9.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.776 -5.083 9.266 1.00 0.00 H new ATOM 326 N GLU A 23 -4.494 -9.417 5.368 1.00 0.00 N ATOM 327 CA GLU A 23 -4.657 -8.678 4.128 1.00 0.00 C ATOM 328 C GLU A 23 -4.160 -7.241 4.297 1.00 0.00 C ATOM 329 O GLU A 23 -4.108 -6.726 5.413 1.00 0.00 O ATOM 330 CB GLU A 23 -6.113 -8.703 3.661 1.00 0.00 C ATOM 331 CG GLU A 23 -6.386 -9.924 2.781 1.00 0.00 C ATOM 332 CD GLU A 23 -7.643 -10.665 3.244 1.00 0.00 C ATOM 333 OE1 GLU A 23 -8.744 -10.176 2.911 1.00 0.00 O ATOM 334 OE2 GLU A 23 -7.474 -11.702 3.921 1.00 0.00 O ATOM 0 H GLU A 23 -5.251 -10.068 5.579 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.055 -9.162 3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.776 -8.718 4.526 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.336 -7.792 3.105 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.506 -9.610 1.744 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.530 -10.598 2.813 1.00 0.00 H new ATOM 341 N PRO A 24 -3.797 -6.618 3.144 1.00 0.00 N ATOM 342 CA PRO A 24 -3.306 -5.251 3.154 1.00 0.00 C ATOM 343 C PRO A 24 -4.451 -4.259 3.370 1.00 0.00 C ATOM 344 O PRO A 24 -5.583 -4.513 2.961 1.00 0.00 O ATOM 345 CB PRO A 24 -2.611 -5.072 1.814 1.00 0.00 C ATOM 346 CG PRO A 24 -3.138 -6.184 0.920 1.00 0.00 C ATOM 347 CD PRO A 24 -3.845 -7.197 1.804 1.00 0.00 C ATOM 0 HA PRO A 24 -2.615 -5.059 3.975 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.829 -4.092 1.389 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.529 -5.138 1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.825 -5.782 0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.320 -6.657 0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.873 -7.357 1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.346 -8.166 1.773 1.00 0.00 H new ATOM 355 N ASP A 25 -4.117 -3.150 4.013 1.00 0.00 N ATOM 356 CA ASP A 25 -5.103 -2.119 4.289 1.00 0.00 C ATOM 357 C ASP A 25 -4.826 -0.904 3.401 1.00 0.00 C ATOM 358 O ASP A 25 -3.884 -0.152 3.647 1.00 0.00 O ATOM 359 CB ASP A 25 -5.031 -1.664 5.748 1.00 0.00 C ATOM 360 CG ASP A 25 -6.038 -2.333 6.685 1.00 0.00 C ATOM 361 OD1 ASP A 25 -6.520 -3.425 6.312 1.00 0.00 O ATOM 362 OD2 ASP A 25 -6.303 -1.739 7.752 1.00 0.00 O ATOM 0 H ASP A 25 -3.177 -2.943 4.351 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.091 -2.535 4.089 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.026 -1.856 6.123 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.185 -0.586 5.784 1.00 0.00 H new ATOM 367 N TYR A 26 -5.663 -0.750 2.386 1.00 0.00 N ATOM 368 CA TYR A 26 -5.521 0.360 1.459 1.00 0.00 C ATOM 369 C TYR A 26 -6.291 1.587 1.952 1.00 0.00 C ATOM 370 O TYR A 26 -7.442 1.475 2.371 1.00 0.00 O ATOM 371 CB TYR A 26 -6.129 -0.112 0.137 1.00 0.00 C ATOM 372 CG TYR A 26 -5.255 -1.107 -0.629 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.276 -0.647 -1.486 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.446 -2.464 -0.464 1.00 0.00 C ATOM 375 CE1 TYR A 26 -3.453 -1.584 -2.208 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.623 -3.400 -1.185 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.667 -2.914 -2.022 1.00 0.00 C ATOM 378 OH TYR A 26 -2.891 -3.798 -2.703 1.00 0.00 O ATOM 0 H TYR A 26 -6.443 -1.376 2.185 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.473 0.644 1.358 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.096 -0.573 0.338 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.315 0.756 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.127 0.415 -1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.213 -2.824 0.206 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.683 -1.238 -2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.762 -4.464 -1.064 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.983 -4.689 -2.305 1.00 0.00 H new ATOM 388 N ILE A 27 -5.625 2.731 1.884 1.00 0.00 N ATOM 389 CA ILE A 27 -6.233 3.977 2.317 1.00 0.00 C ATOM 390 C ILE A 27 -6.030 5.042 1.237 1.00 0.00 C ATOM 391 O ILE A 27 -4.915 5.237 0.754 1.00 0.00 O ATOM 392 CB ILE A 27 -5.697 4.386 3.691 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.555 3.169 4.608 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.567 5.477 4.317 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.116 2.650 4.612 1.00 0.00 C ATOM 0 H ILE A 27 -4.671 2.820 1.536 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.308 3.851 2.444 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.701 4.807 3.557 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.851 3.437 5.622 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.229 2.379 4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.164 5.749 5.292 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.573 6.354 3.670 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.585 5.107 4.436 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.043 1.785 5.271 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.831 2.360 3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.447 3.434 4.967 1.00 0.00 H new ATOM 407 N LEU A 28 -7.125 5.702 0.888 1.00 0.00 N ATOM 408 CA LEU A 28 -7.081 6.741 -0.126 1.00 0.00 C ATOM 409 C LEU A 28 -6.525 8.026 0.490 1.00 0.00 C ATOM 410 O LEU A 28 -7.102 8.567 1.432 1.00 0.00 O ATOM 411 CB LEU A 28 -8.455 6.915 -0.775 1.00 0.00 C ATOM 412 CG LEU A 28 -8.520 7.878 -1.962 1.00 0.00 C ATOM 413 CD1 LEU A 28 -7.978 7.220 -3.233 1.00 0.00 C ATOM 414 CD2 LEU A 28 -9.939 8.416 -2.155 1.00 0.00 C ATOM 0 H LEU A 28 -8.048 5.537 1.290 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.406 6.456 -0.933 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.804 5.937 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.153 7.261 -0.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.879 8.732 -1.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.036 7.926 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.940 6.928 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.572 6.337 -3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.957 9.098 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.621 7.586 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.252 8.948 -1.256 1.00 0.00 H new ATOM 426 N LEU A 29 -5.410 8.478 -0.067 1.00 0.00 N ATOM 427 CA LEU A 29 -4.770 9.689 0.417 1.00 0.00 C ATOM 428 C LEU A 29 -5.538 10.908 -0.100 1.00 0.00 C ATOM 429 O LEU A 29 -6.077 11.685 0.686 1.00 0.00 O ATOM 430 CB LEU A 29 -3.286 9.695 0.046 1.00 0.00 C ATOM 431 CG LEU A 29 -2.391 8.742 0.842 1.00 0.00 C ATOM 432 CD1 LEU A 29 -0.913 8.996 0.540 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.693 8.830 2.339 1.00 0.00 C ATOM 0 H LEU A 29 -4.934 8.027 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.803 9.729 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.195 9.448 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.905 10.709 0.171 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.613 7.722 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.299 8.305 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.727 8.843 -0.523 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.658 10.021 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.044 8.143 2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.516 9.848 2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.734 8.562 2.516 1.00 0.00 H new ATOM 445 N SER A 30 -5.562 11.036 -1.419 1.00 0.00 N ATOM 446 CA SER A 30 -6.255 12.147 -2.049 1.00 0.00 C ATOM 447 C SER A 30 -6.406 11.885 -3.549 1.00 0.00 C ATOM 448 O SER A 30 -5.999 10.835 -4.044 1.00 0.00 O ATOM 449 CB SER A 30 -5.513 13.464 -1.813 1.00 0.00 C ATOM 450 OG SER A 30 -6.228 14.329 -0.934 1.00 0.00 O ATOM 0 H SER A 30 -5.113 10.389 -2.068 1.00 0.00 H new ATOM 0 HA SER A 30 -7.244 12.233 -1.599 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.528 13.256 -1.395 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.354 13.967 -2.767 1.00 0.00 H new ATOM 0 HG SER A 30 -6.452 13.847 -0.111 1.00 0.00 H new ATOM 456 N GLU A 31 -6.993 12.858 -4.231 1.00 0.00 N ATOM 457 CA GLU A 31 -7.204 12.746 -5.664 1.00 0.00 C ATOM 458 C GLU A 31 -7.133 14.126 -6.321 1.00 0.00 C ATOM 459 O GLU A 31 -8.081 14.906 -6.238 1.00 0.00 O ATOM 460 CB GLU A 31 -8.537 12.061 -5.971 1.00 0.00 C ATOM 461 CG GLU A 31 -8.688 10.770 -5.163 1.00 0.00 C ATOM 462 CD GLU A 31 -10.048 10.117 -5.422 1.00 0.00 C ATOM 463 OE1 GLU A 31 -11.026 10.882 -5.568 1.00 0.00 O ATOM 464 OE2 GLU A 31 -10.078 8.869 -5.468 1.00 0.00 O ATOM 0 H GLU A 31 -7.329 13.728 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.410 12.126 -6.080 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.360 12.738 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.598 11.837 -7.036 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.891 10.076 -5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.581 10.987 -4.100 1.00 0.00 H new ATOM 605 N GLU A 39 -4.437 12.634 -10.826 1.00 0.00 N ATOM 606 CA GLU A 39 -3.520 11.847 -10.018 1.00 0.00 C ATOM 607 C GLU A 39 -4.177 11.461 -8.692 1.00 0.00 C ATOM 608 O GLU A 39 -4.526 12.329 -7.892 1.00 0.00 O ATOM 609 CB GLU A 39 -2.211 12.603 -9.782 1.00 0.00 C ATOM 610 CG GLU A 39 -1.127 11.667 -9.244 1.00 0.00 C ATOM 611 CD GLU A 39 0.262 12.114 -9.705 1.00 0.00 C ATOM 612 OE1 GLU A 39 0.353 12.581 -10.861 1.00 0.00 O ATOM 613 OE2 GLU A 39 1.201 11.979 -8.891 1.00 0.00 O ATOM 0 HA GLU A 39 -3.281 10.933 -10.561 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.875 13.056 -10.715 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.378 13.416 -9.075 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.164 11.650 -8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.318 10.650 -9.586 1.00 0.00 H new ATOM 620 N PHE A 40 -4.327 10.159 -8.499 1.00 0.00 N ATOM 621 CA PHE A 40 -4.937 9.648 -7.283 1.00 0.00 C ATOM 622 C PHE A 40 -3.880 9.066 -6.342 1.00 0.00 C ATOM 623 O PHE A 40 -3.147 8.152 -6.716 1.00 0.00 O ATOM 624 CB PHE A 40 -5.900 8.535 -7.699 1.00 0.00 C ATOM 625 CG PHE A 40 -7.133 9.030 -8.458 1.00 0.00 C ATOM 626 CD1 PHE A 40 -6.993 9.598 -9.686 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.369 8.903 -7.905 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.137 10.057 -10.390 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.513 9.362 -8.609 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.373 9.930 -9.837 1.00 0.00 C ATOM 0 H PHE A 40 -4.037 9.442 -9.164 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.449 10.454 -6.757 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.364 7.820 -8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -6.226 7.999 -6.808 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.012 9.700 -10.125 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.480 8.453 -6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.026 10.507 -11.365 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.494 9.260 -8.170 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.243 10.280 -10.373 1.00 0.00 H new ATOM 640 N VAL A 41 -3.834 9.620 -5.140 1.00 0.00 N ATOM 641 CA VAL A 41 -2.879 9.168 -4.143 1.00 0.00 C ATOM 642 C VAL A 41 -3.495 8.024 -3.335 1.00 0.00 C ATOM 643 O VAL A 41 -4.554 8.186 -2.731 1.00 0.00 O ATOM 644 CB VAL A 41 -2.435 10.344 -3.271 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.251 9.954 -2.385 1.00 0.00 C ATOM 646 CG2 VAL A 41 -2.100 11.566 -4.129 1.00 0.00 C ATOM 0 H VAL A 41 -4.443 10.379 -4.834 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.981 8.780 -4.624 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.267 10.610 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.956 10.808 -1.776 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.539 9.127 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.413 9.648 -3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.787 12.388 -3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.293 11.317 -4.817 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.981 11.865 -4.696 1.00 0.00 H new ATOM 656 N MET A 42 -2.805 6.893 -3.350 1.00 0.00 N ATOM 657 CA MET A 42 -3.271 5.722 -2.626 1.00 0.00 C ATOM 658 C MET A 42 -2.233 5.263 -1.600 1.00 0.00 C ATOM 659 O MET A 42 -1.033 5.437 -1.806 1.00 0.00 O ATOM 660 CB MET A 42 -3.549 4.588 -3.614 1.00 0.00 C ATOM 661 CG MET A 42 -4.993 4.097 -3.493 1.00 0.00 C ATOM 662 SD MET A 42 -5.176 3.094 -2.027 1.00 0.00 S ATOM 663 CE MET A 42 -6.929 2.764 -2.093 1.00 0.00 C ATOM 0 H MET A 42 -1.927 6.762 -3.852 1.00 0.00 H new ATOM 0 HA MET A 42 -4.186 5.986 -2.096 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.362 4.933 -4.631 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.863 3.762 -3.427 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.673 4.948 -3.449 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.264 3.518 -4.376 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.409 3.168 -1.202 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.355 3.234 -2.979 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.095 1.688 -2.138 1.00 0.00 H new ATOM 673 N GLN A 43 -2.733 4.685 -0.518 1.00 0.00 N ATOM 674 CA GLN A 43 -1.864 4.199 0.540 1.00 0.00 C ATOM 675 C GLN A 43 -2.140 2.720 0.817 1.00 0.00 C ATOM 676 O GLN A 43 -3.250 2.239 0.594 1.00 0.00 O ATOM 677 CB GLN A 43 -2.028 5.034 1.812 1.00 0.00 C ATOM 678 CG GLN A 43 -0.752 5.005 2.656 1.00 0.00 C ATOM 679 CD GLN A 43 -0.824 6.025 3.794 1.00 0.00 C ATOM 680 OE1 GLN A 43 0.001 6.915 3.917 1.00 0.00 O ATOM 681 NE2 GLN A 43 -1.854 5.846 4.616 1.00 0.00 N ATOM 0 H GLN A 43 -3.729 4.542 -0.351 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.831 4.300 0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.269 6.063 1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.864 4.651 2.397 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.606 4.006 3.067 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.111 5.219 2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.508 5.080 4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -1.990 6.475 5.407 1.00 0.00 H new ATOM 690 N VAL A 44 -1.111 2.038 1.298 1.00 0.00 N ATOM 691 CA VAL A 44 -1.229 0.623 1.608 1.00 0.00 C ATOM 692 C VAL A 44 -0.530 0.337 2.938 1.00 0.00 C ATOM 693 O VAL A 44 0.603 0.765 3.154 1.00 0.00 O ATOM 694 CB VAL A 44 -0.677 -0.213 0.451 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.822 0.030 0.265 1.00 0.00 C ATOM 696 CG2 VAL A 44 -0.970 -1.700 0.661 1.00 0.00 C ATOM 0 H VAL A 44 -0.191 2.439 1.481 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.276 0.343 1.724 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.183 0.102 -0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.189 -0.576 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.996 1.084 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.351 -0.245 1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.567 -2.272 -0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.504 -2.035 1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.047 -1.854 0.720 1.00 0.00 H new ATOM 706 N LYS A 45 -1.235 -0.386 3.796 1.00 0.00 N ATOM 707 CA LYS A 45 -0.697 -0.735 5.100 1.00 0.00 C ATOM 708 C LYS A 45 -0.617 -2.258 5.223 1.00 0.00 C ATOM 709 O LYS A 45 -1.638 -2.942 5.182 1.00 0.00 O ATOM 710 CB LYS A 45 -1.513 -0.071 6.212 1.00 0.00 C ATOM 711 CG LYS A 45 -0.621 0.306 7.396 1.00 0.00 C ATOM 712 CD LYS A 45 -1.452 0.518 8.663 1.00 0.00 C ATOM 713 CE LYS A 45 -1.460 1.991 9.074 1.00 0.00 C ATOM 714 NZ LYS A 45 -2.322 2.194 10.260 1.00 0.00 N ATOM 0 H LYS A 45 -2.174 -0.740 3.614 1.00 0.00 H new ATOM 0 HA LYS A 45 0.318 -0.352 5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.005 0.821 5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.299 -0.749 6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.115 -0.480 7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.067 1.216 7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.474 0.179 8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.046 -0.087 9.474 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.444 2.318 9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.819 2.603 8.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.316 3.200 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.294 1.901 10.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.962 1.625 11.052 1.00 0.00 H new ATOM 728 N VAL A 46 0.607 -2.743 5.371 1.00 0.00 N ATOM 729 CA VAL A 46 0.835 -4.173 5.499 1.00 0.00 C ATOM 730 C VAL A 46 1.641 -4.444 6.771 1.00 0.00 C ATOM 731 O VAL A 46 2.824 -4.112 6.843 1.00 0.00 O ATOM 732 CB VAL A 46 1.510 -4.711 4.237 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.210 -6.043 4.515 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.504 -4.848 3.092 1.00 0.00 C ATOM 0 H VAL A 46 1.451 -2.172 5.405 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.112 -4.704 5.595 1.00 0.00 H new ATOM 0 HB VAL A 46 2.269 -3.991 3.931 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.682 -6.404 3.601 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.969 -5.901 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.478 -6.774 4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.010 -5.233 2.207 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.289 -5.537 3.384 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.073 -3.872 2.868 1.00 0.00 H new ATOM 744 N GLY A 47 0.970 -5.044 7.743 1.00 0.00 N ATOM 745 CA GLY A 47 1.609 -5.364 9.008 1.00 0.00 C ATOM 746 C GLY A 47 2.160 -4.103 9.677 1.00 0.00 C ATOM 747 O GLY A 47 1.396 -3.265 10.153 1.00 0.00 O ATOM 0 H GLY A 47 -0.011 -5.317 7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.891 -5.848 9.670 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.418 -6.075 8.841 1.00 0.00 H new ATOM 751 N ASN A 48 3.481 -4.009 9.693 1.00 0.00 N ATOM 752 CA ASN A 48 4.143 -2.864 10.297 1.00 0.00 C ATOM 753 C ASN A 48 4.822 -2.038 9.203 1.00 0.00 C ATOM 754 O ASN A 48 5.785 -1.321 9.470 1.00 0.00 O ATOM 755 CB ASN A 48 5.218 -3.310 11.289 1.00 0.00 C ATOM 756 CG ASN A 48 4.940 -2.754 12.687 1.00 0.00 C ATOM 757 OD1 ASN A 48 4.629 -3.477 13.620 1.00 0.00 O ATOM 758 ND2 ASN A 48 5.067 -1.434 12.779 1.00 0.00 N ATOM 0 H ASN A 48 4.111 -4.707 9.298 1.00 0.00 H new ATOM 0 HA ASN A 48 3.390 -2.277 10.822 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.253 -4.399 11.327 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.196 -2.971 10.947 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.901 -0.967 13.670 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.330 -0.889 11.958 1.00 0.00 H new ATOM 765 N GLU A 49 4.293 -2.165 7.995 1.00 0.00 N ATOM 766 CA GLU A 49 4.836 -1.439 6.860 1.00 0.00 C ATOM 767 C GLU A 49 3.722 -0.688 6.128 1.00 0.00 C ATOM 768 O GLU A 49 2.551 -1.050 6.234 1.00 0.00 O ATOM 769 CB GLU A 49 5.578 -2.382 5.910 1.00 0.00 C ATOM 770 CG GLU A 49 7.032 -2.569 6.348 1.00 0.00 C ATOM 771 CD GLU A 49 7.161 -3.729 7.338 1.00 0.00 C ATOM 772 OE1 GLU A 49 7.181 -4.883 6.859 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.237 -3.434 8.550 1.00 0.00 O ATOM 0 H GLU A 49 3.494 -2.760 7.778 1.00 0.00 H new ATOM 0 HA GLU A 49 5.556 -0.710 7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.075 -3.349 5.885 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.548 -1.981 4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.657 -2.760 5.475 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.398 -1.651 6.808 1.00 0.00 H new ATOM 780 N VAL A 50 4.126 0.344 5.402 1.00 0.00 N ATOM 781 CA VAL A 50 3.176 1.149 4.653 1.00 0.00 C ATOM 782 C VAL A 50 3.801 1.554 3.316 1.00 0.00 C ATOM 783 O VAL A 50 5.023 1.607 3.188 1.00 0.00 O ATOM 784 CB VAL A 50 2.730 2.348 5.492 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.512 3.606 5.110 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.223 2.578 5.361 1.00 0.00 C ATOM 0 H VAL A 50 5.098 0.641 5.316 1.00 0.00 H new ATOM 0 HA VAL A 50 2.278 0.573 4.431 1.00 0.00 H new ATOM 0 HB VAL A 50 2.945 2.125 6.537 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.175 4.443 5.721 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.576 3.438 5.278 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.343 3.834 4.058 1.00 0.00 H new ATOM 0 HG21 VAL A 50 0.932 3.436 5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.974 2.770 4.317 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.689 1.693 5.705 1.00 0.00 H new ATOM 796 N ALA A 51 2.933 1.830 2.353 1.00 0.00 N ATOM 797 CA ALA A 51 3.384 2.229 1.031 1.00 0.00 C ATOM 798 C ALA A 51 2.330 3.133 0.388 1.00 0.00 C ATOM 799 O ALA A 51 1.246 3.317 0.939 1.00 0.00 O ATOM 800 CB ALA A 51 3.673 0.983 0.192 1.00 0.00 C ATOM 0 H ALA A 51 1.920 1.785 2.462 1.00 0.00 H new ATOM 0 HA ALA A 51 4.311 2.799 1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.011 1.283 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.449 0.390 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.765 0.387 0.101 1.00 0.00 H new ATOM 806 N THR A 52 2.685 3.672 -0.769 1.00 0.00 N ATOM 807 CA THR A 52 1.783 4.552 -1.492 1.00 0.00 C ATOM 808 C THR A 52 1.809 4.229 -2.988 1.00 0.00 C ATOM 809 O THR A 52 2.751 3.606 -3.476 1.00 0.00 O ATOM 810 CB THR A 52 2.175 5.996 -1.175 1.00 0.00 C ATOM 811 OG1 THR A 52 3.599 5.968 -1.133 1.00 0.00 O ATOM 812 CG2 THR A 52 1.769 6.417 0.239 1.00 0.00 C ATOM 0 H THR A 52 3.585 3.516 -1.224 1.00 0.00 H new ATOM 0 HA THR A 52 0.750 4.405 -1.177 1.00 0.00 H new ATOM 0 HB THR A 52 1.711 6.665 -1.900 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.938 6.866 -0.934 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.071 7.450 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.688 6.332 0.348 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.259 5.769 0.966 1.00 0.00 H new ATOM 820 N GLY A 53 0.764 4.668 -3.673 1.00 0.00 N ATOM 821 CA GLY A 53 0.655 4.434 -5.103 1.00 0.00 C ATOM 822 C GLY A 53 -0.087 5.581 -5.792 1.00 0.00 C ATOM 823 O GLY A 53 -1.066 6.101 -5.258 1.00 0.00 O ATOM 0 H GLY A 53 -0.015 5.185 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.650 4.329 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.129 3.496 -5.283 1.00 0.00 H new ATOM 827 N THR A 54 0.407 5.942 -6.967 1.00 0.00 N ATOM 828 CA THR A 54 -0.198 7.018 -7.734 1.00 0.00 C ATOM 829 C THR A 54 -0.496 6.554 -9.161 1.00 0.00 C ATOM 830 O THR A 54 0.183 5.671 -9.685 1.00 0.00 O ATOM 831 CB THR A 54 0.738 8.227 -7.672 1.00 0.00 C ATOM 832 OG1 THR A 54 1.943 7.764 -8.275 1.00 0.00 O ATOM 833 CG2 THR A 54 1.149 8.576 -6.240 1.00 0.00 C ATOM 0 H THR A 54 1.219 5.509 -7.407 1.00 0.00 H new ATOM 0 HA THR A 54 -1.160 7.311 -7.313 1.00 0.00 H new ATOM 0 HB THR A 54 0.250 9.088 -8.130 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.606 8.486 -8.278 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.813 9.441 -6.252 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.261 8.809 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.667 7.727 -5.793 1.00 0.00 H new ATOM 841 N GLY A 55 -1.511 7.169 -9.750 1.00 0.00 N ATOM 842 CA GLY A 55 -1.907 6.829 -11.106 1.00 0.00 C ATOM 843 C GLY A 55 -2.976 7.794 -11.622 1.00 0.00 C ATOM 844 O GLY A 55 -3.290 8.787 -10.968 1.00 0.00 O ATOM 0 H GLY A 55 -2.071 7.901 -9.313 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.037 6.860 -11.762 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.290 5.809 -11.132 1.00 0.00 H new ATOM 848 N PRO A 56 -3.521 7.459 -12.822 1.00 0.00 N ATOM 849 CA PRO A 56 -4.549 8.284 -13.434 1.00 0.00 C ATOM 850 C PRO A 56 -5.895 8.095 -12.732 1.00 0.00 C ATOM 851 O PRO A 56 -6.817 8.886 -12.926 1.00 0.00 O ATOM 852 CB PRO A 56 -4.576 7.861 -14.894 1.00 0.00 C ATOM 853 CG PRO A 56 -3.897 6.501 -14.946 1.00 0.00 C ATOM 854 CD PRO A 56 -3.175 6.290 -13.626 1.00 0.00 C ATOM 0 HA PRO A 56 -4.340 9.350 -13.346 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.599 7.801 -15.265 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.052 8.583 -15.520 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.632 5.713 -15.109 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.193 6.457 -15.777 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.496 5.368 -13.142 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.097 6.215 -13.772 1.00 0.00 H new ATOM 862 N ASN A 57 -5.964 7.043 -11.930 1.00 0.00 N ATOM 863 CA ASN A 57 -7.182 6.740 -11.197 1.00 0.00 C ATOM 864 C ASN A 57 -6.825 5.995 -9.909 1.00 0.00 C ATOM 865 O ASN A 57 -5.695 5.538 -9.745 1.00 0.00 O ATOM 866 CB ASN A 57 -8.111 5.845 -12.019 1.00 0.00 C ATOM 867 CG ASN A 57 -7.519 4.443 -12.182 1.00 0.00 C ATOM 868 OD1 ASN A 57 -7.138 3.787 -11.226 1.00 0.00 O ATOM 869 ND2 ASN A 57 -7.464 4.022 -13.442 1.00 0.00 N ATOM 0 H ASN A 57 -5.197 6.390 -11.771 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.687 7.681 -10.979 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.083 5.779 -11.531 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.276 6.290 -13.000 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.086 3.099 -13.655 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.800 4.622 -14.195 1.00 0.00 H new ATOM 876 N LYS A 58 -7.810 5.896 -9.028 1.00 0.00 N ATOM 877 CA LYS A 58 -7.614 5.214 -7.760 1.00 0.00 C ATOM 878 C LYS A 58 -7.117 3.791 -8.022 1.00 0.00 C ATOM 879 O LYS A 58 -6.118 3.363 -7.447 1.00 0.00 O ATOM 880 CB LYS A 58 -8.889 5.275 -6.917 1.00 0.00 C ATOM 881 CG LYS A 58 -8.649 4.701 -5.519 1.00 0.00 C ATOM 882 CD LYS A 58 -9.930 4.086 -4.951 1.00 0.00 C ATOM 883 CE LYS A 58 -11.073 5.103 -4.951 1.00 0.00 C ATOM 884 NZ LYS A 58 -12.372 4.422 -4.750 1.00 0.00 N ATOM 0 H LYS A 58 -8.746 6.277 -9.167 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.846 5.716 -7.172 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.227 6.308 -6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.684 4.717 -7.412 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.866 3.944 -5.562 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.294 5.489 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.213 3.215 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.750 3.736 -3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.914 5.837 -4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.083 5.648 -5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.137 5.126 -4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.528 3.738 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.365 3.922 -3.838 1.00 0.00 H new ATOM 898 N LYS A 59 -7.838 3.098 -8.891 1.00 0.00 N ATOM 899 CA LYS A 59 -7.483 1.732 -9.237 1.00 0.00 C ATOM 900 C LYS A 59 -5.964 1.625 -9.380 1.00 0.00 C ATOM 901 O LYS A 59 -5.288 1.106 -8.492 1.00 0.00 O ATOM 902 CB LYS A 59 -8.251 1.276 -10.479 1.00 0.00 C ATOM 903 CG LYS A 59 -9.471 0.437 -10.093 1.00 0.00 C ATOM 904 CD LYS A 59 -9.047 -0.872 -9.426 1.00 0.00 C ATOM 905 CE LYS A 59 -9.871 -1.137 -8.164 1.00 0.00 C ATOM 906 NZ LYS A 59 -9.851 -2.578 -7.825 1.00 0.00 N ATOM 0 H LYS A 59 -8.666 3.457 -9.366 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.778 1.049 -8.440 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.570 2.146 -11.053 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.593 0.693 -11.124 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -10.108 1.005 -9.415 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -10.064 0.221 -10.982 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -9.172 -1.698 -10.126 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.988 -0.828 -9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.471 -0.556 -7.333 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -10.899 -0.808 -8.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.415 -2.740 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -10.254 -3.125 -8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.870 -2.882 -7.658 1.00 0.00 H new ATOM 920 N ILE A 60 -5.471 2.124 -10.503 1.00 0.00 N ATOM 921 CA ILE A 60 -4.043 2.091 -10.774 1.00 0.00 C ATOM 922 C ILE A 60 -3.283 2.570 -9.536 1.00 0.00 C ATOM 923 O ILE A 60 -2.401 1.873 -9.036 1.00 0.00 O ATOM 924 CB ILE A 60 -3.720 2.886 -12.040 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.410 2.276 -13.262 1.00 0.00 C ATOM 926 CG2 ILE A 60 -2.207 3.009 -12.239 1.00 0.00 C ATOM 927 CD1 ILE A 60 -4.496 3.289 -14.405 1.00 0.00 C ATOM 0 H ILE A 60 -6.034 2.554 -11.237 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.716 1.071 -10.974 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.113 3.895 -11.919 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -3.860 1.395 -13.593 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.412 1.943 -12.990 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.004 3.579 -13.146 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.768 3.521 -11.383 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.770 2.015 -12.330 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.990 2.830 -15.261 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.067 4.158 -14.079 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.492 3.601 -14.691 1.00 0.00 H new ATOM 939 N ALA A 61 -3.652 3.756 -9.076 1.00 0.00 N ATOM 940 CA ALA A 61 -3.016 4.337 -7.906 1.00 0.00 C ATOM 941 C ALA A 61 -2.887 3.268 -6.818 1.00 0.00 C ATOM 942 O ALA A 61 -1.878 3.210 -6.117 1.00 0.00 O ATOM 943 CB ALA A 61 -3.819 5.552 -7.437 1.00 0.00 C ATOM 0 H ALA A 61 -4.384 4.331 -9.493 1.00 0.00 H new ATOM 0 HA ALA A 61 -2.012 4.685 -8.148 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.341 5.987 -6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -3.856 6.294 -8.235 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.832 5.242 -7.182 1.00 0.00 H new ATOM 949 N LYS A 62 -3.923 2.449 -6.712 1.00 0.00 N ATOM 950 CA LYS A 62 -3.938 1.386 -5.722 1.00 0.00 C ATOM 951 C LYS A 62 -2.902 0.326 -6.103 1.00 0.00 C ATOM 952 O LYS A 62 -2.091 -0.081 -5.272 1.00 0.00 O ATOM 953 CB LYS A 62 -5.353 0.831 -5.554 1.00 0.00 C ATOM 954 CG LYS A 62 -5.497 0.088 -4.224 1.00 0.00 C ATOM 955 CD LYS A 62 -5.656 -1.417 -4.450 1.00 0.00 C ATOM 956 CE LYS A 62 -7.113 -1.774 -4.752 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.710 -2.515 -3.619 1.00 0.00 N ATOM 0 H LYS A 62 -4.758 2.500 -7.296 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.654 1.772 -4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -6.075 1.646 -5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.583 0.156 -6.378 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.622 0.275 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -6.361 0.471 -3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.021 -1.733 -5.278 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.321 -1.959 -3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.685 -0.865 -4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.165 -2.378 -5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.699 -2.750 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.174 -3.391 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.677 -1.925 -2.763 1.00 0.00 H new ATOM 971 N LYS A 63 -2.964 -0.092 -7.359 1.00 0.00 N ATOM 972 CA LYS A 63 -2.042 -1.097 -7.859 1.00 0.00 C ATOM 973 C LYS A 63 -0.606 -0.645 -7.588 1.00 0.00 C ATOM 974 O LYS A 63 0.212 -1.424 -7.101 1.00 0.00 O ATOM 975 CB LYS A 63 -2.325 -1.396 -9.333 1.00 0.00 C ATOM 976 CG LYS A 63 -3.309 -2.559 -9.477 1.00 0.00 C ATOM 977 CD LYS A 63 -4.213 -2.364 -10.696 1.00 0.00 C ATOM 978 CE LYS A 63 -5.534 -1.702 -10.297 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.676 -2.412 -10.915 1.00 0.00 N ATOM 0 H LYS A 63 -3.638 0.247 -8.045 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.184 -2.041 -7.333 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.733 -0.508 -9.816 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.393 -1.638 -9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.759 -3.495 -9.573 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.918 -2.638 -8.577 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.703 -1.749 -11.437 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.412 -3.328 -11.164 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.638 -1.709 -9.212 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.534 -0.658 -10.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.333 -1.719 -11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.327 -3.046 -11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.171 -2.970 -10.190 1.00 0.00 H new ATOM 993 N ASN A 64 -0.343 0.611 -7.915 1.00 0.00 N ATOM 994 CA ASN A 64 0.981 1.176 -7.712 1.00 0.00 C ATOM 995 C ASN A 64 1.333 1.119 -6.224 1.00 0.00 C ATOM 996 O ASN A 64 2.501 0.985 -5.864 1.00 0.00 O ATOM 997 CB ASN A 64 1.029 2.640 -8.154 1.00 0.00 C ATOM 998 CG ASN A 64 1.316 2.752 -9.652 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.368 3.200 -10.077 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.324 2.321 -10.427 1.00 0.00 N ATOM 0 H ASN A 64 -1.024 1.254 -8.319 1.00 0.00 H new ATOM 0 HA ASN A 64 1.689 0.597 -8.305 1.00 0.00 H new ATOM 0 HB2 ASN A 64 0.080 3.124 -7.925 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.799 3.168 -7.592 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.419 2.354 -11.442 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.531 1.957 -10.006 1.00 0.00 H new ATOM 1007 N ALA A 65 0.301 1.223 -5.400 1.00 0.00 N ATOM 1008 CA ALA A 65 0.486 1.185 -3.960 1.00 0.00 C ATOM 1009 C ALA A 65 1.114 -0.153 -3.566 1.00 0.00 C ATOM 1010 O ALA A 65 2.110 -0.187 -2.845 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.856 1.426 -3.265 1.00 0.00 C ATOM 0 H ALA A 65 -0.667 1.334 -5.703 1.00 0.00 H new ATOM 0 HA ALA A 65 1.165 1.975 -3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.716 1.397 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.246 2.402 -3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.563 0.651 -3.560 1.00 0.00 H new ATOM 1017 N ALA A 66 0.506 -1.223 -4.057 1.00 0.00 N ATOM 1018 CA ALA A 66 0.994 -2.561 -3.765 1.00 0.00 C ATOM 1019 C ALA A 66 2.420 -2.706 -4.299 1.00 0.00 C ATOM 1020 O ALA A 66 3.280 -3.282 -3.633 1.00 0.00 O ATOM 1021 CB ALA A 66 0.039 -3.594 -4.365 1.00 0.00 C ATOM 0 H ALA A 66 -0.320 -1.191 -4.655 1.00 0.00 H new ATOM 0 HA ALA A 66 1.026 -2.732 -2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.404 -4.597 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.953 -3.467 -3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.016 -3.455 -5.445 1.00 0.00 H new ATOM 1027 N GLU A 67 2.628 -2.176 -5.495 1.00 0.00 N ATOM 1028 CA GLU A 67 3.936 -2.239 -6.125 1.00 0.00 C ATOM 1029 C GLU A 67 5.012 -1.720 -5.169 1.00 0.00 C ATOM 1030 O GLU A 67 5.953 -2.439 -4.838 1.00 0.00 O ATOM 1031 CB GLU A 67 3.949 -1.460 -7.441 1.00 0.00 C ATOM 1032 CG GLU A 67 5.046 -1.976 -8.374 1.00 0.00 C ATOM 1033 CD GLU A 67 4.954 -1.313 -9.749 1.00 0.00 C ATOM 1034 OE1 GLU A 67 4.216 -1.862 -10.596 1.00 0.00 O ATOM 1035 OE2 GLU A 67 5.624 -0.272 -9.924 1.00 0.00 O ATOM 0 H GLU A 67 1.912 -1.701 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 67 4.156 -3.281 -6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.979 -1.550 -7.930 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.107 -0.401 -7.239 1.00 0.00 H new ATOM 0 HG2 GLU A 67 6.024 -1.778 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.958 -3.057 -8.481 1.00 0.00 H new ATOM 1042 N ALA A 68 4.836 -0.474 -4.753 1.00 0.00 N ATOM 1043 CA ALA A 68 5.780 0.150 -3.841 1.00 0.00 C ATOM 1044 C ALA A 68 5.976 -0.751 -2.620 1.00 0.00 C ATOM 1045 O ALA A 68 7.104 -0.983 -2.190 1.00 0.00 O ATOM 1046 CB ALA A 68 5.278 1.545 -3.463 1.00 0.00 C ATOM 0 H ALA A 68 4.054 0.120 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 68 6.752 0.272 -4.319 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.986 2.013 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.185 2.154 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.305 1.463 -2.978 1.00 0.00 H new ATOM 1052 N MET A 69 4.859 -1.233 -2.096 1.00 0.00 N ATOM 1053 CA MET A 69 4.893 -2.104 -0.933 1.00 0.00 C ATOM 1054 C MET A 69 5.774 -3.328 -1.190 1.00 0.00 C ATOM 1055 O MET A 69 6.631 -3.663 -0.374 1.00 0.00 O ATOM 1056 CB MET A 69 3.472 -2.559 -0.593 1.00 0.00 C ATOM 1057 CG MET A 69 3.474 -3.521 0.596 1.00 0.00 C ATOM 1058 SD MET A 69 4.455 -2.845 1.926 1.00 0.00 S ATOM 1059 CE MET A 69 3.175 -2.045 2.879 1.00 0.00 C ATOM 0 H MET A 69 3.925 -1.037 -2.455 1.00 0.00 H new ATOM 0 HA MET A 69 5.314 -1.546 -0.097 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.854 -1.691 -0.362 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.026 -3.047 -1.459 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.453 -3.693 0.937 1.00 0.00 H new ATOM 0 HG3 MET A 69 3.876 -4.488 0.292 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.324 -2.256 3.938 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.217 -0.968 2.714 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.201 -2.422 2.568 1.00 0.00 H new ATOM 1069 N LEU A 70 5.532 -3.963 -2.328 1.00 0.00 N ATOM 1070 CA LEU A 70 6.293 -5.143 -2.702 1.00 0.00 C ATOM 1071 C LEU A 70 7.756 -4.752 -2.923 1.00 0.00 C ATOM 1072 O LEU A 70 8.658 -5.553 -2.683 1.00 0.00 O ATOM 1073 CB LEU A 70 5.652 -5.832 -3.908 1.00 0.00 C ATOM 1074 CG LEU A 70 4.156 -6.134 -3.792 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.465 -6.011 -5.151 1.00 0.00 C ATOM 1076 CD2 LEU A 70 3.922 -7.504 -3.152 1.00 0.00 C ATOM 0 H LEU A 70 4.820 -3.683 -3.003 1.00 0.00 H new ATOM 0 HA LEU A 70 6.277 -5.878 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.809 -5.205 -4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.179 -6.769 -4.088 1.00 0.00 H new ATOM 0 HG LEU A 70 3.707 -5.390 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.403 -6.231 -5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.588 -4.997 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.911 -6.718 -5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.851 -7.694 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.388 -8.276 -3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.360 -7.519 -2.154 1.00 0.00 H new ATOM 1088 N LEU A 71 7.945 -3.522 -3.377 1.00 0.00 N ATOM 1089 CA LEU A 71 9.283 -3.016 -3.632 1.00 0.00 C ATOM 1090 C LEU A 71 10.009 -2.811 -2.301 1.00 0.00 C ATOM 1091 O LEU A 71 11.209 -3.058 -2.201 1.00 0.00 O ATOM 1092 CB LEU A 71 9.223 -1.757 -4.500 1.00 0.00 C ATOM 1093 CG LEU A 71 9.379 -1.973 -6.007 1.00 0.00 C ATOM 1094 CD1 LEU A 71 8.312 -1.200 -6.785 1.00 0.00 C ATOM 1095 CD2 LEU A 71 10.794 -1.619 -6.468 1.00 0.00 C ATOM 0 H LEU A 71 7.194 -2.861 -3.575 1.00 0.00 H new ATOM 0 HA LEU A 71 9.862 -3.742 -4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.269 -1.261 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.004 -1.073 -4.168 1.00 0.00 H new ATOM 0 HG LEU A 71 9.227 -3.032 -6.218 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.445 -1.371 -7.853 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.322 -1.543 -6.484 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.407 -0.135 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.878 -1.781 -7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 71 10.999 -0.573 -6.242 1.00 0.00 H new ATOM 0 HD23 LEU A 71 11.515 -2.250 -5.948 1.00 0.00 H new ATOM 1107 N GLN A 72 9.249 -2.362 -1.313 1.00 0.00 N ATOM 1108 CA GLN A 72 9.805 -2.122 0.008 1.00 0.00 C ATOM 1109 C GLN A 72 10.075 -3.449 0.720 1.00 0.00 C ATOM 1110 O GLN A 72 11.064 -3.581 1.440 1.00 0.00 O ATOM 1111 CB GLN A 72 8.879 -1.232 0.839 1.00 0.00 C ATOM 1112 CG GLN A 72 8.308 -1.999 2.034 1.00 0.00 C ATOM 1113 CD GLN A 72 7.456 -1.085 2.916 1.00 0.00 C ATOM 1114 OE1 GLN A 72 7.682 -0.939 4.106 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.464 -0.479 2.268 1.00 0.00 N ATOM 0 H GLN A 72 8.253 -2.158 -1.401 1.00 0.00 H new ATOM 0 HA GLN A 72 10.752 -1.596 -0.108 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.428 -0.359 1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.064 -0.866 0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.704 -2.834 1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 72 9.123 -2.422 2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.330 -0.645 1.271 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.838 0.151 2.769 1.00 0.00 H new ATOM 1124 N LEU A 73 9.178 -4.398 0.495 1.00 0.00 N ATOM 1125 CA LEU A 73 9.307 -5.710 1.106 1.00 0.00 C ATOM 1126 C LEU A 73 10.587 -6.379 0.601 1.00 0.00 C ATOM 1127 O LEU A 73 11.259 -7.086 1.351 1.00 0.00 O ATOM 1128 CB LEU A 73 8.044 -6.539 0.866 1.00 0.00 C ATOM 1129 CG LEU A 73 6.994 -6.498 1.978 1.00 0.00 C ATOM 1130 CD1 LEU A 73 6.805 -5.073 2.503 1.00 0.00 C ATOM 1131 CD2 LEU A 73 5.675 -7.116 1.510 1.00 0.00 C ATOM 0 H LEU A 73 8.359 -4.284 -0.102 1.00 0.00 H new ATOM 0 HA LEU A 73 9.400 -5.619 2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.579 -6.197 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.339 -7.577 0.710 1.00 0.00 H new ATOM 0 HG LEU A 73 7.355 -7.102 2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 73 6.053 -5.073 3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.750 -4.704 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 73 6.477 -4.426 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 73 4.946 -7.074 2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.297 -6.560 0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.841 -8.155 1.225 1.00 0.00 H new ATOM 1143 N GLY A 74 10.887 -6.132 -0.665 1.00 0.00 N ATOM 1144 CA GLY A 74 12.074 -6.702 -1.279 1.00 0.00 C ATOM 1145 C GLY A 74 11.703 -7.808 -2.268 1.00 0.00 C ATOM 1146 O GLY A 74 12.473 -8.744 -2.476 1.00 0.00 O ATOM 0 H GLY A 74 10.328 -5.544 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.632 -5.920 -1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.729 -7.105 -0.507 1.00 0.00 H new ATOM 1150 N TYR A 75 10.522 -7.664 -2.853 1.00 0.00 N ATOM 1151 CA TYR A 75 10.040 -8.639 -3.815 1.00 0.00 C ATOM 1152 C TYR A 75 10.222 -8.132 -5.248 1.00 0.00 C ATOM 1153 O TYR A 75 10.126 -8.905 -6.200 1.00 0.00 O ATOM 1154 CB TYR A 75 8.546 -8.807 -3.532 1.00 0.00 C ATOM 1155 CG TYR A 75 8.238 -9.634 -2.282 1.00 0.00 C ATOM 1156 CD1 TYR A 75 8.721 -9.233 -1.054 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.477 -10.781 -2.384 1.00 0.00 C ATOM 1158 CE1 TYR A 75 8.432 -10.011 0.123 1.00 0.00 C ATOM 1159 CE2 TYR A 75 7.188 -11.559 -1.207 1.00 0.00 C ATOM 1160 CZ TYR A 75 7.679 -11.136 -0.012 1.00 0.00 C ATOM 1161 OH TYR A 75 7.406 -11.871 1.099 1.00 0.00 O ATOM 0 H TYR A 75 9.885 -6.886 -2.679 1.00 0.00 H new ATOM 0 HA TYR A 75 10.591 -9.575 -3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 75 8.094 -7.821 -3.423 1.00 0.00 H new ATOM 0 HB3 TYR A 75 8.075 -9.280 -4.393 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.316 -8.335 -0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 75 7.099 -11.095 -3.346 1.00 0.00 H new ATOM 0 HE1 TYR A 75 8.804 -9.708 1.091 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.594 -12.459 -1.272 1.00 0.00 H new ATOM 0 HH TYR A 75 6.858 -12.645 0.852 1.00 0.00 H new