USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HD1:sc= 1.02 K(o=2.5,f=-7!) USER MOD Set 1.2: A 49 SER OG : rot 58:sc= 1.44 USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0.0885 (180deg=0.0663) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0904 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00363 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -101:sc= 0.0167 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -4:sc= 1.11 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 32 MET CE :methyl -135:sc= -0.942 (180deg=-1.52) USER MOD Single : A 34 GLN : amide:sc= -2.64! K(o=-2.6!,f=-0.88) USER MOD Single : A 37 CYS SG : rot -27:sc= -0.168 USER MOD Single : A 47 GLN : amide:sc= -0.353 K(o=-0.35,f=-0.98) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -4.987 6.920 11.503 1.00 0.00 N ATOM 19 CA GLY A 2 -4.573 5.579 11.158 1.00 0.00 C ATOM 20 C GLY A 2 -3.418 5.583 10.192 1.00 0.00 C ATOM 21 O GLY A 2 -2.427 6.278 10.407 1.00 0.00 O ATOM 0 HA2 GLY A 2 -4.289 5.042 12.063 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.413 5.041 10.719 1.00 0.00 H new ATOM 25 N LEU A 3 -3.546 4.813 9.127 1.00 0.00 N ATOM 26 CA LEU A 3 -2.530 4.771 8.090 1.00 0.00 C ATOM 27 C LEU A 3 -2.446 6.107 7.360 1.00 0.00 C ATOM 28 O LEU A 3 -3.299 6.432 6.534 1.00 0.00 O ATOM 29 CB LEU A 3 -2.829 3.643 7.105 1.00 0.00 C ATOM 30 CG LEU A 3 -2.765 2.236 7.702 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.141 1.198 6.663 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.377 1.950 8.256 1.00 0.00 C ATOM 0 H LEU A 3 -4.347 4.205 8.957 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.565 4.580 8.560 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.823 3.800 6.686 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.121 3.704 6.278 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.482 2.182 8.521 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.089 0.204 7.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.155 1.386 6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.449 1.257 5.823 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.353 0.944 8.676 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.642 2.026 7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.140 2.674 9.035 1.00 0.00 H new ATOM 43 N LYS A 4 -1.430 6.880 7.707 1.00 0.00 N ATOM 44 CA LYS A 4 -1.157 8.147 7.049 1.00 0.00 C ATOM 45 C LYS A 4 -0.187 7.923 5.896 1.00 0.00 C ATOM 46 O LYS A 4 0.595 6.976 5.918 1.00 0.00 O ATOM 47 CB LYS A 4 -0.554 9.142 8.045 1.00 0.00 C ATOM 48 CG LYS A 4 -1.503 9.580 9.152 1.00 0.00 C ATOM 49 CD LYS A 4 -2.654 10.402 8.600 1.00 0.00 C ATOM 50 CE LYS A 4 -3.502 11.009 9.705 1.00 0.00 C ATOM 51 NZ LYS A 4 -4.598 11.858 9.158 1.00 0.00 N ATOM 0 H LYS A 4 -0.772 6.647 8.451 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.091 8.556 6.665 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.330 8.693 8.498 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.219 10.025 7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.894 8.702 9.667 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.957 10.166 9.891 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.261 11.197 7.967 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.279 9.771 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.929 10.213 10.315 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.870 11.609 10.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.047 12.387 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.206 12.526 8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.307 11.254 8.695 1.00 0.00 H new ATOM 61 N TRP A 5 -0.235 8.799 4.896 1.00 0.00 N ATOM 62 CA TRP A 5 0.653 8.694 3.736 1.00 0.00 C ATOM 63 C TRP A 5 2.117 8.805 4.141 1.00 0.00 C ATOM 64 O TRP A 5 3.003 8.313 3.443 1.00 0.00 O ATOM 65 CB TRP A 5 0.340 9.776 2.705 1.00 0.00 C ATOM 66 CG TRP A 5 -1.012 9.652 2.081 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.970 10.616 2.028 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.563 8.503 1.421 1.00 0.00 C ATOM 69 NE1 TRP A 5 -3.075 10.146 1.373 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.855 8.853 0.993 1.00 0.00 C ATOM 71 CE3 TRP A 5 -1.092 7.216 1.148 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.682 7.967 0.308 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.913 6.336 0.468 1.00 0.00 C ATOM 74 CH2 TRP A 5 -3.196 6.715 0.055 1.00 0.00 C ATOM 0 H TRP A 5 -0.878 9.590 4.863 1.00 0.00 H new ATOM 0 HA TRP A 5 0.480 7.712 3.295 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.419 10.752 3.183 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.095 9.744 1.920 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.872 11.608 2.443 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.928 10.677 1.196 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.104 6.914 1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.672 8.258 -0.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.559 5.339 0.252 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.814 6.004 -0.474 1.00 0.00 H new ATOM 84 N THR A 6 2.370 9.464 5.260 1.00 0.00 N ATOM 85 CA THR A 6 3.721 9.616 5.768 1.00 0.00 C ATOM 86 C THR A 6 4.170 8.371 6.525 1.00 0.00 C ATOM 87 O THR A 6 5.332 8.248 6.914 1.00 0.00 O ATOM 88 CB THR A 6 3.816 10.852 6.670 1.00 0.00 C ATOM 89 OG1 THR A 6 2.546 11.088 7.293 1.00 0.00 O ATOM 90 CG2 THR A 6 4.231 12.067 5.859 1.00 0.00 C ATOM 0 H THR A 6 1.652 9.904 5.836 1.00 0.00 H new ATOM 0 HA THR A 6 4.387 9.749 4.916 1.00 0.00 H new ATOM 0 HB THR A 6 4.569 10.675 7.438 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.607 11.877 7.871 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.294 12.937 6.513 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.204 11.885 5.403 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.493 12.253 5.079 1.00 0.00 H new ATOM 98 N ASP A 7 3.240 7.448 6.715 1.00 0.00 N ATOM 99 CA ASP A 7 3.533 6.164 7.331 1.00 0.00 C ATOM 100 C ASP A 7 3.483 5.076 6.269 1.00 0.00 C ATOM 101 O ASP A 7 2.899 4.012 6.472 1.00 0.00 O ATOM 102 CB ASP A 7 2.532 5.854 8.452 1.00 0.00 C ATOM 103 CG ASP A 7 2.700 6.760 9.657 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.593 6.494 10.492 1.00 0.00 O ATOM 105 OD2 ASP A 7 1.934 7.740 9.786 1.00 0.00 O ATOM 0 H ASP A 7 2.263 7.568 6.447 1.00 0.00 H new ATOM 0 HA ASP A 7 4.530 6.202 7.771 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.518 5.955 8.066 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.652 4.816 8.764 1.00 0.00 H new ATOM 109 N SER A 8 4.100 5.361 5.129 1.00 0.00 N ATOM 110 CA SER A 8 4.067 4.463 3.980 1.00 0.00 C ATOM 111 C SER A 8 4.613 3.070 4.307 1.00 0.00 C ATOM 112 O SER A 8 4.166 2.076 3.735 1.00 0.00 O ATOM 113 CB SER A 8 4.836 5.085 2.824 1.00 0.00 C ATOM 114 OG SER A 8 6.087 5.591 3.257 1.00 0.00 O ATOM 0 H SER A 8 4.635 6.216 4.974 1.00 0.00 H new ATOM 0 HA SER A 8 3.024 4.327 3.695 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.992 4.340 2.044 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.248 5.890 2.383 1.00 0.00 H new ATOM 0 HG SER A 8 6.562 5.984 2.495 1.00 0.00 H new ATOM 119 N ARG A 9 5.556 2.992 5.241 1.00 0.00 N ATOM 120 CA ARG A 9 6.122 1.708 5.645 1.00 0.00 C ATOM 121 C ARG A 9 5.056 0.867 6.331 1.00 0.00 C ATOM 122 O ARG A 9 4.888 -0.316 6.026 1.00 0.00 O ATOM 123 CB ARG A 9 7.302 1.909 6.596 1.00 0.00 C ATOM 124 CG ARG A 9 7.952 0.608 7.043 1.00 0.00 C ATOM 125 CD ARG A 9 8.815 0.818 8.275 1.00 0.00 C ATOM 126 NE ARG A 9 8.014 1.236 9.425 1.00 0.00 N ATOM 127 CZ ARG A 9 8.512 1.719 10.560 1.00 0.00 C ATOM 128 NH1 ARG A 9 9.823 1.800 10.745 1.00 0.00 N ATOM 129 NH2 ARG A 9 7.685 2.096 11.523 1.00 0.00 N ATOM 0 H ARG A 9 5.943 3.798 5.731 1.00 0.00 H new ATOM 0 HA ARG A 9 6.477 1.194 4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.051 2.530 6.106 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.961 2.456 7.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.181 -0.131 7.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.561 0.206 6.233 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.342 -0.106 8.514 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.574 1.572 8.065 1.00 0.00 H new ATOM 0 HE ARG A 9 7.000 1.151 9.351 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.462 1.490 10.012 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.193 2.172 11.620 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.677 2.015 11.390 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.056 2.468 12.397 1.00 0.00 H new ATOM 140 N GLU A 10 4.334 1.498 7.250 1.00 0.00 N ATOM 141 CA GLU A 10 3.256 0.838 7.974 1.00 0.00 C ATOM 142 C GLU A 10 2.186 0.364 6.999 1.00 0.00 C ATOM 143 O GLU A 10 1.594 -0.701 7.172 1.00 0.00 O ATOM 144 CB GLU A 10 2.636 1.798 8.995 1.00 0.00 C ATOM 145 CG GLU A 10 3.654 2.469 9.903 1.00 0.00 C ATOM 146 CD GLU A 10 4.439 1.484 10.743 1.00 0.00 C ATOM 147 OE1 GLU A 10 5.421 0.907 10.235 1.00 0.00 O ATOM 148 OE2 GLU A 10 4.083 1.287 11.922 1.00 0.00 O ATOM 0 H GLU A 10 4.478 2.473 7.512 1.00 0.00 H new ATOM 0 HA GLU A 10 3.667 -0.023 8.501 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.075 2.567 8.463 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.922 1.249 9.609 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.346 3.052 9.295 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.140 3.170 10.561 1.00 0.00 H new ATOM 153 N ILE A 11 1.955 1.164 5.965 1.00 0.00 N ATOM 154 CA ILE A 11 0.970 0.833 4.945 1.00 0.00 C ATOM 155 C ILE A 11 1.439 -0.361 4.114 1.00 0.00 C ATOM 156 O ILE A 11 0.648 -1.238 3.768 1.00 0.00 O ATOM 157 CB ILE A 11 0.702 2.032 4.014 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.292 3.257 4.834 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.381 1.680 3.005 1.00 0.00 C ATOM 160 CD1 ILE A 11 0.110 4.511 4.009 1.00 0.00 C ATOM 0 H ILE A 11 2.438 2.049 5.811 1.00 0.00 H new ATOM 0 HA ILE A 11 0.043 0.576 5.457 1.00 0.00 H new ATOM 0 HB ILE A 11 1.618 2.269 3.472 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.640 3.038 5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.048 3.442 5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.562 2.534 2.353 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.058 0.828 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.300 1.425 3.532 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.180 5.336 4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.047 4.756 3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.668 4.346 3.263 1.00 0.00 H new ATOM 171 N GLY A 12 2.732 -0.386 3.809 1.00 0.00 N ATOM 172 CA GLY A 12 3.307 -1.495 3.070 1.00 0.00 C ATOM 173 C GLY A 12 3.098 -2.818 3.775 1.00 0.00 C ATOM 174 O GLY A 12 2.668 -3.797 3.164 1.00 0.00 O ATOM 0 H GLY A 12 3.395 0.346 4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.860 -1.539 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.374 -1.323 2.931 1.00 0.00 H new ATOM 178 N GLU A 13 3.389 -2.839 5.069 1.00 0.00 N ATOM 179 CA GLU A 13 3.187 -4.033 5.871 1.00 0.00 C ATOM 180 C GLU A 13 1.703 -4.364 5.979 1.00 0.00 C ATOM 181 O GLU A 13 1.325 -5.529 5.974 1.00 0.00 O ATOM 182 CB GLU A 13 3.798 -3.863 7.261 1.00 0.00 C ATOM 183 CG GLU A 13 5.315 -3.798 7.248 1.00 0.00 C ATOM 184 CD GLU A 13 5.904 -3.700 8.639 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.935 -4.724 9.351 1.00 0.00 O ATOM 186 OE2 GLU A 13 6.338 -2.598 9.027 1.00 0.00 O ATOM 0 H GLU A 13 3.765 -2.042 5.583 1.00 0.00 H new ATOM 0 HA GLU A 13 3.690 -4.863 5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.406 -2.952 7.713 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.483 -4.693 7.893 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.709 -4.685 6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.633 -2.937 6.661 1.00 0.00 H new ATOM 191 N ALA A 14 0.864 -3.334 6.053 1.00 0.00 N ATOM 192 CA ALA A 14 -0.583 -3.528 6.103 1.00 0.00 C ATOM 193 C ALA A 14 -1.071 -4.276 4.874 1.00 0.00 C ATOM 194 O ALA A 14 -1.863 -5.214 4.971 1.00 0.00 O ATOM 195 CB ALA A 14 -1.302 -2.194 6.207 1.00 0.00 C ATOM 0 H ALA A 14 1.160 -2.358 6.080 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.807 -4.121 6.989 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.378 -2.363 6.243 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.985 -1.680 7.114 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.059 -1.581 5.339 1.00 0.00 H new ATOM 201 N LEU A 15 -0.581 -3.858 3.716 1.00 0.00 N ATOM 202 CA LEU A 15 -0.982 -4.462 2.458 1.00 0.00 C ATOM 203 C LEU A 15 -0.460 -5.892 2.348 1.00 0.00 C ATOM 204 O LEU A 15 -1.163 -6.777 1.870 1.00 0.00 O ATOM 205 CB LEU A 15 -0.489 -3.626 1.275 1.00 0.00 C ATOM 206 CG LEU A 15 -1.011 -2.184 1.224 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.651 -1.522 -0.096 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.512 -2.151 1.452 1.00 0.00 C ATOM 0 H LEU A 15 0.096 -3.101 3.624 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.071 -4.491 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.600 -3.599 1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.774 -4.130 0.352 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.531 -1.621 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.032 -0.501 -0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.433 -1.506 -0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.095 -2.084 -0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.863 -1.120 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.011 -2.734 0.678 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.741 -2.575 2.430 1.00 0.00 H new ATOM 219 N TYR A 16 0.768 -6.114 2.801 1.00 0.00 N ATOM 220 CA TYR A 16 1.364 -7.446 2.771 1.00 0.00 C ATOM 221 C TYR A 16 0.687 -8.360 3.794 1.00 0.00 C ATOM 222 O TYR A 16 0.546 -9.560 3.575 1.00 0.00 O ATOM 223 CB TYR A 16 2.873 -7.364 3.037 1.00 0.00 C ATOM 224 CG TYR A 16 3.582 -8.700 2.962 1.00 0.00 C ATOM 225 CD1 TYR A 16 3.677 -9.389 1.760 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.157 -9.268 4.090 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.326 -10.608 1.685 1.00 0.00 C ATOM 228 CE2 TYR A 16 4.809 -10.485 4.024 1.00 0.00 C ATOM 229 CZ TYR A 16 4.890 -11.152 2.819 1.00 0.00 C ATOM 230 OH TYR A 16 5.543 -12.365 2.748 1.00 0.00 O ATOM 0 H TYR A 16 1.371 -5.391 3.193 1.00 0.00 H new ATOM 0 HA TYR A 16 1.212 -7.870 1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.323 -6.684 2.314 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.035 -6.932 4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.237 -8.966 0.869 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.094 -8.750 5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.391 -11.131 0.742 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.253 -10.912 4.911 1.00 0.00 H new ATOM 0 HH TYR A 16 5.883 -12.606 3.635 1.00 0.00 H new ATOM 239 N ASP A 17 0.267 -7.778 4.909 1.00 0.00 N ATOM 240 CA ASP A 17 -0.439 -8.517 5.949 1.00 0.00 C ATOM 241 C ASP A 17 -1.833 -8.915 5.477 1.00 0.00 C ATOM 242 O ASP A 17 -2.295 -10.027 5.731 1.00 0.00 O ATOM 243 CB ASP A 17 -0.540 -7.672 7.220 1.00 0.00 C ATOM 244 CG ASP A 17 -1.409 -8.310 8.283 1.00 0.00 C ATOM 245 OD1 ASP A 17 -0.952 -9.268 8.938 1.00 0.00 O ATOM 246 OD2 ASP A 17 -2.552 -7.843 8.482 1.00 0.00 O ATOM 0 H ASP A 17 0.404 -6.789 5.118 1.00 0.00 H new ATOM 0 HA ASP A 17 0.125 -9.424 6.167 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.460 -7.511 7.624 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.944 -6.692 6.968 1.00 0.00 H new ATOM 250 N ALA A 18 -2.501 -7.999 4.792 1.00 0.00 N ATOM 251 CA ALA A 18 -3.831 -8.265 4.271 1.00 0.00 C ATOM 252 C ALA A 18 -3.765 -9.166 3.045 1.00 0.00 C ATOM 253 O ALA A 18 -4.635 -10.009 2.836 1.00 0.00 O ATOM 254 CB ALA A 18 -4.540 -6.961 3.940 1.00 0.00 C ATOM 0 H ALA A 18 -2.143 -7.066 4.585 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.402 -8.785 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.535 -7.177 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.627 -6.355 4.842 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.967 -6.416 3.190 1.00 0.00 H new ATOM 260 N TYR A 19 -2.725 -8.989 2.241 1.00 0.00 N ATOM 261 CA TYR A 19 -2.559 -9.763 1.019 1.00 0.00 C ATOM 262 C TYR A 19 -1.172 -10.408 0.978 1.00 0.00 C ATOM 263 O TYR A 19 -0.273 -9.919 0.293 1.00 0.00 O ATOM 264 CB TYR A 19 -2.745 -8.861 -0.203 1.00 0.00 C ATOM 265 CG TYR A 19 -4.050 -8.095 -0.214 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.212 -8.674 -0.703 1.00 0.00 C ATOM 267 CD2 TYR A 19 -4.118 -6.792 0.269 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.405 -7.979 -0.713 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.308 -6.092 0.261 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.449 -6.689 -0.230 1.00 0.00 C ATOM 271 OH TYR A 19 -7.639 -5.999 -0.234 1.00 0.00 O ATOM 0 H TYR A 19 -1.981 -8.313 2.415 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.313 -10.550 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.919 -8.151 -0.246 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.687 -9.472 -1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.183 -9.685 -1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.226 -6.321 0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.300 -8.445 -1.098 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.345 -5.081 0.638 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.654 -5.378 -0.992 1.00 0.00 H new ATOM 280 N PRO A 20 -0.977 -11.517 1.713 1.00 0.00 N ATOM 281 CA PRO A 20 0.319 -12.193 1.802 1.00 0.00 C ATOM 282 C PRO A 20 0.639 -13.006 0.554 1.00 0.00 C ATOM 283 O PRO A 20 1.792 -13.087 0.128 1.00 0.00 O ATOM 284 CB PRO A 20 0.171 -13.125 3.018 1.00 0.00 C ATOM 285 CG PRO A 20 -1.174 -12.836 3.605 1.00 0.00 C ATOM 286 CD PRO A 20 -1.991 -12.195 2.523 1.00 0.00 C ATOM 0 HA PRO A 20 1.135 -11.476 1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.249 -14.170 2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.961 -12.943 3.747 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.648 -13.753 3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.086 -12.174 4.466 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.545 -12.933 1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.721 -11.494 2.928 1.00 0.00 H new ATOM 291 N ASP A 21 -0.388 -13.602 -0.035 1.00 0.00 N ATOM 292 CA ASP A 21 -0.210 -14.439 -1.215 1.00 0.00 C ATOM 293 C ASP A 21 -0.249 -13.598 -2.483 1.00 0.00 C ATOM 294 O ASP A 21 -0.058 -14.110 -3.586 1.00 0.00 O ATOM 295 CB ASP A 21 -1.292 -15.523 -1.283 1.00 0.00 C ATOM 296 CG ASP A 21 -2.680 -14.954 -1.500 1.00 0.00 C ATOM 297 OD1 ASP A 21 -3.354 -14.627 -0.500 1.00 0.00 O ATOM 298 OD2 ASP A 21 -3.108 -14.838 -2.669 1.00 0.00 O ATOM 0 H ASP A 21 -1.353 -13.522 0.284 1.00 0.00 H new ATOM 0 HA ASP A 21 0.766 -14.919 -1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.057 -16.214 -2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.281 -16.100 -0.358 1.00 0.00 H new ATOM 302 N LEU A 22 -0.492 -12.308 -2.322 1.00 0.00 N ATOM 303 CA LEU A 22 -0.584 -11.411 -3.457 1.00 0.00 C ATOM 304 C LEU A 22 0.789 -10.835 -3.785 1.00 0.00 C ATOM 305 O LEU A 22 1.422 -10.192 -2.947 1.00 0.00 O ATOM 306 CB LEU A 22 -1.582 -10.291 -3.166 1.00 0.00 C ATOM 307 CG LEU A 22 -1.871 -9.350 -4.335 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.429 -10.120 -5.525 1.00 0.00 C ATOM 309 CD2 LEU A 22 -2.840 -8.259 -3.908 1.00 0.00 C ATOM 0 H LEU A 22 -0.629 -11.860 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.939 -11.972 -4.322 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.521 -10.739 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.206 -9.700 -2.331 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.933 -8.885 -4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.627 -9.429 -6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.704 -10.867 -5.847 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.356 -10.615 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.036 -7.596 -4.751 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.775 -8.712 -3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.405 -7.686 -3.090 1.00 0.00 H new ATOM 320 N ASP A 23 1.243 -11.086 -5.002 1.00 0.00 N ATOM 321 CA ASP A 23 2.548 -10.621 -5.447 1.00 0.00 C ATOM 322 C ASP A 23 2.518 -9.126 -5.749 1.00 0.00 C ATOM 323 O ASP A 23 1.778 -8.674 -6.624 1.00 0.00 O ATOM 324 CB ASP A 23 2.987 -11.407 -6.684 1.00 0.00 C ATOM 325 CG ASP A 23 4.282 -10.892 -7.272 1.00 0.00 C ATOM 326 OD1 ASP A 23 5.365 -11.279 -6.782 1.00 0.00 O ATOM 327 OD2 ASP A 23 4.219 -10.100 -8.229 1.00 0.00 O ATOM 0 H ASP A 23 0.724 -11.613 -5.704 1.00 0.00 H new ATOM 0 HA ASP A 23 3.268 -10.789 -4.646 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.105 -12.458 -6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.203 -11.355 -7.440 1.00 0.00 H new ATOM 331 N PRO A 24 3.334 -8.341 -5.031 1.00 0.00 N ATOM 332 CA PRO A 24 3.345 -6.877 -5.148 1.00 0.00 C ATOM 333 C PRO A 24 3.840 -6.381 -6.505 1.00 0.00 C ATOM 334 O PRO A 24 3.713 -5.204 -6.827 1.00 0.00 O ATOM 335 CB PRO A 24 4.301 -6.437 -4.038 1.00 0.00 C ATOM 336 CG PRO A 24 5.171 -7.618 -3.791 1.00 0.00 C ATOM 337 CD PRO A 24 4.308 -8.821 -4.035 1.00 0.00 C ATOM 0 HA PRO A 24 2.339 -6.466 -5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.888 -5.571 -4.343 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.757 -6.152 -3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.034 -7.614 -4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.556 -7.613 -2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.888 -9.663 -4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.817 -9.156 -3.121 1.00 0.00 H new ATOM 342 N LYS A 25 4.398 -7.280 -7.304 1.00 0.00 N ATOM 343 CA LYS A 25 4.892 -6.919 -8.625 1.00 0.00 C ATOM 344 C LYS A 25 3.750 -6.941 -9.632 1.00 0.00 C ATOM 345 O LYS A 25 3.804 -6.271 -10.662 1.00 0.00 O ATOM 346 CB LYS A 25 6.003 -7.872 -9.058 1.00 0.00 C ATOM 347 CG LYS A 25 7.217 -7.836 -8.150 1.00 0.00 C ATOM 348 CD LYS A 25 8.087 -9.060 -8.348 1.00 0.00 C ATOM 349 CE LYS A 25 9.351 -9.000 -7.509 1.00 0.00 C ATOM 350 NZ LYS A 25 10.348 -8.045 -8.061 1.00 0.00 N ATOM 0 H LYS A 25 4.520 -8.263 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 25 5.303 -5.910 -8.582 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.609 -8.888 -9.085 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.311 -7.622 -10.073 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.799 -6.937 -8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.895 -7.780 -7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.520 -9.954 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.354 -9.148 -9.401 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.095 -8.707 -6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.795 -9.994 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.194 -8.038 -7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.613 -8.338 -9.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.935 -7.091 -8.091 1.00 0.00 H new ATOM 360 N THR A 26 2.718 -7.720 -9.331 1.00 0.00 N ATOM 361 CA THR A 26 1.516 -7.736 -10.151 1.00 0.00 C ATOM 362 C THR A 26 0.536 -6.671 -9.672 1.00 0.00 C ATOM 363 O THR A 26 -0.488 -6.410 -10.309 1.00 0.00 O ATOM 364 CB THR A 26 0.826 -9.117 -10.148 1.00 0.00 C ATOM 365 OG1 THR A 26 0.541 -9.542 -8.807 1.00 0.00 O ATOM 366 CG2 THR A 26 1.695 -10.157 -10.837 1.00 0.00 C ATOM 0 H THR A 26 2.690 -8.347 -8.527 1.00 0.00 H new ATOM 0 HA THR A 26 1.823 -7.521 -11.175 1.00 0.00 H new ATOM 0 HB THR A 26 -0.111 -9.019 -10.696 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.911 -8.893 -8.173 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.188 -11.122 -10.823 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.873 -9.856 -11.869 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.648 -10.240 -10.314 1.00 0.00 H new ATOM 374 N VAL A 27 0.863 -6.054 -8.542 1.00 0.00 N ATOM 375 CA VAL A 27 0.050 -4.988 -7.988 1.00 0.00 C ATOM 376 C VAL A 27 0.518 -3.648 -8.527 1.00 0.00 C ATOM 377 O VAL A 27 1.569 -3.143 -8.138 1.00 0.00 O ATOM 378 CB VAL A 27 0.104 -4.959 -6.443 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.772 -3.843 -5.898 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.316 -6.303 -5.867 1.00 0.00 C ATOM 0 H VAL A 27 1.692 -6.279 -7.992 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.981 -5.178 -8.287 1.00 0.00 H new ATOM 0 HB VAL A 27 1.133 -4.764 -6.139 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.721 -3.839 -4.809 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.421 -2.885 -6.281 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.803 -4.004 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.271 -6.262 -4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.335 -6.531 -6.180 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.357 -7.080 -6.229 1.00 0.00 H new ATOM 390 N ARG A 28 -0.252 -3.086 -9.440 1.00 0.00 N ATOM 391 CA ARG A 28 0.076 -1.786 -9.990 1.00 0.00 C ATOM 392 C ARG A 28 -0.522 -0.701 -9.110 1.00 0.00 C ATOM 393 O ARG A 28 -1.325 -1.003 -8.226 1.00 0.00 O ATOM 394 CB ARG A 28 -0.437 -1.657 -11.424 1.00 0.00 C ATOM 395 CG ARG A 28 -0.039 -2.826 -12.308 1.00 0.00 C ATOM 396 CD ARG A 28 -0.498 -2.630 -13.740 1.00 0.00 C ATOM 397 NE ARG A 28 -0.308 -3.836 -14.543 1.00 0.00 N ATOM 398 CZ ARG A 28 0.315 -3.859 -15.721 1.00 0.00 C ATOM 399 NH1 ARG A 28 0.803 -2.736 -16.239 1.00 0.00 N ATOM 400 NH2 ARG A 28 0.452 -5.001 -16.384 1.00 0.00 N ATOM 0 H ARG A 28 -1.103 -3.506 -9.814 1.00 0.00 H new ATOM 0 HA ARG A 28 1.160 -1.674 -10.013 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.524 -1.575 -11.408 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.054 -0.734 -11.859 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.044 -2.946 -12.287 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.469 -3.745 -11.911 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.552 -2.350 -13.748 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.055 -1.804 -14.189 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.675 -4.715 -14.179 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.701 -1.855 -15.735 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.280 -2.755 -17.141 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.080 -5.866 -15.992 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.930 -5.013 -17.285 1.00 0.00 H new ATOM 411 N PHE A 29 -0.143 0.547 -9.337 1.00 0.00 N ATOM 412 CA PHE A 29 -0.614 1.645 -8.497 1.00 0.00 C ATOM 413 C PHE A 29 -2.138 1.717 -8.486 1.00 0.00 C ATOM 414 O PHE A 29 -2.749 1.957 -7.444 1.00 0.00 O ATOM 415 CB PHE A 29 -0.010 2.970 -8.960 1.00 0.00 C ATOM 416 CG PHE A 29 1.483 3.007 -8.817 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.067 3.071 -7.563 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.302 2.972 -9.932 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.439 3.099 -7.423 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.678 3.000 -9.800 1.00 0.00 C ATOM 421 CZ PHE A 29 4.247 3.064 -8.543 1.00 0.00 C ATOM 0 H PHE A 29 0.485 0.827 -10.090 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.284 1.454 -7.476 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.275 3.141 -10.003 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.447 3.785 -8.383 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.441 3.099 -6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.861 2.922 -10.917 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.881 3.148 -6.439 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.307 2.972 -10.678 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.321 3.087 -8.436 1.00 0.00 H new ATOM 430 N THR A 30 -2.741 1.462 -9.639 1.00 0.00 N ATOM 431 CA THR A 30 -4.188 1.480 -9.772 1.00 0.00 C ATOM 432 C THR A 30 -4.837 0.377 -8.932 1.00 0.00 C ATOM 433 O THR A 30 -5.844 0.605 -8.261 1.00 0.00 O ATOM 434 CB THR A 30 -4.588 1.323 -11.248 1.00 0.00 C ATOM 435 OG1 THR A 30 -3.827 0.263 -11.844 1.00 0.00 O ATOM 436 CG2 THR A 30 -4.350 2.614 -12.014 1.00 0.00 C ATOM 0 H THR A 30 -2.244 1.239 -10.501 1.00 0.00 H new ATOM 0 HA THR A 30 -4.547 2.441 -9.404 1.00 0.00 H new ATOM 0 HB THR A 30 -5.651 1.084 -11.294 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.085 0.164 -12.784 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.641 2.478 -13.056 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.945 3.414 -11.573 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.294 2.878 -11.963 1.00 0.00 H new ATOM 444 N ASP A 31 -4.246 -0.815 -8.960 1.00 0.00 N ATOM 445 CA ASP A 31 -4.733 -1.929 -8.150 1.00 0.00 C ATOM 446 C ASP A 31 -4.553 -1.613 -6.675 1.00 0.00 C ATOM 447 O ASP A 31 -5.487 -1.720 -5.883 1.00 0.00 O ATOM 448 CB ASP A 31 -3.983 -3.228 -8.470 1.00 0.00 C ATOM 449 CG ASP A 31 -4.133 -3.677 -9.907 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.079 -4.439 -10.206 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.292 -3.288 -10.741 1.00 0.00 O ATOM 0 H ASP A 31 -3.431 -1.034 -9.533 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.789 -2.068 -8.383 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.924 -3.090 -8.250 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.345 -4.018 -7.812 1.00 0.00 H new ATOM 455 N MET A 32 -3.343 -1.198 -6.329 1.00 0.00 N ATOM 456 CA MET A 32 -2.974 -0.924 -4.945 1.00 0.00 C ATOM 457 C MET A 32 -3.862 0.162 -4.349 1.00 0.00 C ATOM 458 O MET A 32 -4.268 0.078 -3.191 1.00 0.00 O ATOM 459 CB MET A 32 -1.513 -0.481 -4.876 1.00 0.00 C ATOM 460 CG MET A 32 -0.848 -0.779 -3.544 1.00 0.00 C ATOM 461 SD MET A 32 0.720 0.082 -3.339 1.00 0.00 S ATOM 462 CE MET A 32 0.153 1.774 -3.212 1.00 0.00 C ATOM 0 H MET A 32 -2.589 -1.041 -6.998 1.00 0.00 H new ATOM 0 HA MET A 32 -3.109 -1.839 -4.369 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.954 -0.976 -5.670 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.458 0.591 -5.068 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.522 -0.495 -2.735 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.682 -1.853 -3.458 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.779 2.415 -3.833 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.881 1.838 -3.552 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.215 2.102 -2.174 1.00 0.00 H new ATOM 470 N HIS A 33 -4.176 1.173 -5.156 1.00 0.00 N ATOM 471 CA HIS A 33 -4.960 2.315 -4.692 1.00 0.00 C ATOM 472 C HIS A 33 -6.357 1.881 -4.263 1.00 0.00 C ATOM 473 O HIS A 33 -6.925 2.435 -3.325 1.00 0.00 O ATOM 474 CB HIS A 33 -5.072 3.381 -5.785 1.00 0.00 C ATOM 475 CG HIS A 33 -5.390 4.747 -5.249 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.665 5.166 -4.934 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.574 5.783 -4.946 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.618 6.397 -4.459 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.361 6.794 -4.456 1.00 0.00 N ATOM 0 H HIS A 33 -3.899 1.224 -6.136 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.441 2.739 -3.832 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.134 3.424 -6.339 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.847 3.086 -6.493 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.501 5.809 -5.068 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.465 6.980 -4.129 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.028 7.705 -4.141 1.00 0.00 H new ATOM 487 N GLN A 34 -6.887 0.870 -4.938 1.00 0.00 N ATOM 488 CA GLN A 34 -8.239 0.389 -4.678 1.00 0.00 C ATOM 489 C GLN A 34 -8.336 -0.212 -3.289 1.00 0.00 C ATOM 490 O GLN A 34 -9.330 -0.028 -2.584 1.00 0.00 O ATOM 491 CB GLN A 34 -8.641 -0.663 -5.711 1.00 0.00 C ATOM 492 CG GLN A 34 -8.882 -0.101 -7.098 1.00 0.00 C ATOM 493 CD GLN A 34 -9.044 -1.190 -8.138 1.00 0.00 C ATOM 494 OE1 GLN A 34 -10.145 -1.686 -8.374 1.00 0.00 O ATOM 495 NE2 GLN A 34 -7.947 -1.556 -8.778 1.00 0.00 N ATOM 0 H GLN A 34 -6.398 0.363 -5.675 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.916 1.241 -4.748 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.859 -1.420 -5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -9.547 -1.165 -5.371 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.776 0.522 -7.085 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.048 0.544 -7.377 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.054 -1.119 -8.551 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.993 -2.276 -9.499 1.00 0.00 H new ATOM 502 N TRP A 35 -7.294 -0.924 -2.899 1.00 0.00 N ATOM 503 CA TRP A 35 -7.279 -1.612 -1.623 1.00 0.00 C ATOM 504 C TRP A 35 -6.796 -0.687 -0.515 1.00 0.00 C ATOM 505 O TRP A 35 -7.310 -0.728 0.601 1.00 0.00 O ATOM 506 CB TRP A 35 -6.389 -2.851 -1.708 1.00 0.00 C ATOM 507 CG TRP A 35 -6.696 -3.714 -2.895 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.932 -4.080 -3.346 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.751 -4.319 -3.783 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.811 -4.871 -4.460 1.00 0.00 N ATOM 511 CE2 TRP A 35 -6.485 -5.034 -4.748 1.00 0.00 C ATOM 512 CE3 TRP A 35 -4.357 -4.325 -3.858 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.871 -5.745 -5.775 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.750 -5.031 -4.877 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.507 -5.733 -5.824 1.00 0.00 C ATOM 0 H TRP A 35 -6.444 -1.040 -3.451 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.296 -1.922 -1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -5.345 -2.539 -1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.507 -3.439 -0.798 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.868 -3.789 -2.892 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.586 -5.273 -4.988 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.765 -3.787 -3.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.453 -6.286 -6.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.672 -5.042 -4.945 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -4.001 -6.276 -6.609 1.00 0.00 H new ATOM 525 N ILE A 36 -5.822 0.161 -0.835 1.00 0.00 N ATOM 526 CA ILE A 36 -5.232 1.058 0.151 1.00 0.00 C ATOM 527 C ILE A 36 -6.231 2.154 0.554 1.00 0.00 C ATOM 528 O ILE A 36 -6.308 2.535 1.719 1.00 0.00 O ATOM 529 CB ILE A 36 -3.890 1.660 -0.372 1.00 0.00 C ATOM 530 CG1 ILE A 36 -2.965 2.075 0.783 1.00 0.00 C ATOM 531 CG2 ILE A 36 -4.117 2.839 -1.308 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.393 3.319 1.536 1.00 0.00 C ATOM 0 H ILE A 36 -5.425 0.245 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.999 0.481 1.046 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.401 0.868 -0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.898 1.247 1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.963 2.237 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.156 3.225 -1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.701 2.513 -2.169 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.658 3.624 -0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.676 3.528 2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.431 4.165 0.850 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.380 3.160 1.971 1.00 0.00 H new ATOM 543 N CYS A 37 -7.036 2.616 -0.399 1.00 0.00 N ATOM 544 CA CYS A 37 -8.023 3.654 -0.121 1.00 0.00 C ATOM 545 C CYS A 37 -9.238 3.053 0.582 1.00 0.00 C ATOM 546 O CYS A 37 -10.080 3.768 1.127 1.00 0.00 O ATOM 547 CB CYS A 37 -8.450 4.353 -1.415 1.00 0.00 C ATOM 548 SG CYS A 37 -9.600 5.725 -1.167 1.00 0.00 S ATOM 0 H CYS A 37 -7.024 2.290 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.568 4.395 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.561 4.725 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.913 3.620 -2.076 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.279 5.530 -0.076 1.00 0.00 H new ATOM 553 N ASP A 38 -9.313 1.729 0.576 1.00 0.00 N ATOM 554 CA ASP A 38 -10.418 1.020 1.201 1.00 0.00 C ATOM 555 C ASP A 38 -9.896 0.187 2.369 1.00 0.00 C ATOM 556 O ASP A 38 -10.479 -0.822 2.761 1.00 0.00 O ATOM 557 CB ASP A 38 -11.125 0.149 0.157 1.00 0.00 C ATOM 558 CG ASP A 38 -12.350 -0.567 0.690 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.081 0.013 1.520 1.00 0.00 O ATOM 560 OD2 ASP A 38 -12.598 -1.715 0.260 1.00 0.00 O ATOM 0 H ASP A 38 -8.617 1.123 0.142 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.145 1.731 1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -11.419 0.774 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.420 -0.590 -0.224 1.00 0.00 H new ATOM 564 N LEU A 39 -8.768 0.616 2.913 1.00 0.00 N ATOM 565 CA LEU A 39 -8.203 -0.029 4.085 1.00 0.00 C ATOM 566 C LEU A 39 -8.985 0.369 5.323 1.00 0.00 C ATOM 567 O LEU A 39 -9.351 1.532 5.505 1.00 0.00 O ATOM 568 CB LEU A 39 -6.730 0.340 4.259 1.00 0.00 C ATOM 569 CG LEU A 39 -5.769 -0.309 3.267 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.355 0.190 3.495 1.00 0.00 C ATOM 571 CD2 LEU A 39 -5.824 -1.822 3.383 1.00 0.00 C ATOM 0 H LEU A 39 -8.228 1.407 2.562 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.271 -1.108 3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.633 1.423 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.422 0.067 5.268 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.075 -0.031 2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.682 -0.283 2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.325 1.271 3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.040 -0.060 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.132 -2.267 2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.543 -2.120 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.836 -2.167 3.171 1.00 0.00 H new ATOM 582 N GLU A 40 -9.232 -0.617 6.164 1.00 0.00 N ATOM 583 CA GLU A 40 -10.020 -0.445 7.373 1.00 0.00 C ATOM 584 C GLU A 40 -9.314 0.476 8.368 1.00 0.00 C ATOM 585 O GLU A 40 -9.962 1.236 9.086 1.00 0.00 O ATOM 586 CB GLU A 40 -10.268 -1.819 7.994 1.00 0.00 C ATOM 587 CG GLU A 40 -11.166 -1.806 9.216 1.00 0.00 C ATOM 588 CD GLU A 40 -11.341 -3.186 9.803 1.00 0.00 C ATOM 589 OE1 GLU A 40 -10.442 -3.641 10.539 1.00 0.00 O ATOM 590 OE2 GLU A 40 -12.372 -3.828 9.523 1.00 0.00 O ATOM 0 H GLU A 40 -8.889 -1.568 6.028 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.971 0.024 7.118 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.712 -2.469 7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.309 -2.258 8.269 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.743 -1.142 9.970 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.141 -1.401 8.945 1.00 0.00 H new ATOM 595 N ASP A 41 -7.989 0.413 8.405 1.00 0.00 N ATOM 596 CA ASP A 41 -7.213 1.235 9.333 1.00 0.00 C ATOM 597 C ASP A 41 -6.790 2.555 8.683 1.00 0.00 C ATOM 598 O ASP A 41 -6.315 3.471 9.360 1.00 0.00 O ATOM 599 CB ASP A 41 -5.982 0.465 9.826 1.00 0.00 C ATOM 600 CG ASP A 41 -5.228 1.201 10.919 1.00 0.00 C ATOM 601 OD1 ASP A 41 -5.716 1.230 12.071 1.00 0.00 O ATOM 602 OD2 ASP A 41 -4.146 1.752 10.636 1.00 0.00 O ATOM 0 H ASP A 41 -7.429 -0.195 7.807 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.848 1.469 10.187 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.294 -0.510 10.200 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.311 0.285 8.986 1.00 0.00 H new ATOM 606 N PHE A 42 -6.975 2.655 7.371 1.00 0.00 N ATOM 607 CA PHE A 42 -6.611 3.866 6.637 1.00 0.00 C ATOM 608 C PHE A 42 -7.411 5.068 7.129 1.00 0.00 C ATOM 609 O PHE A 42 -8.644 5.026 7.190 1.00 0.00 O ATOM 610 CB PHE A 42 -6.830 3.660 5.136 1.00 0.00 C ATOM 611 CG PHE A 42 -6.541 4.872 4.296 1.00 0.00 C ATOM 612 CD1 PHE A 42 -5.244 5.331 4.143 1.00 0.00 C ATOM 613 CD2 PHE A 42 -7.567 5.543 3.651 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.976 6.439 3.365 1.00 0.00 C ATOM 615 CE2 PHE A 42 -7.305 6.653 2.872 1.00 0.00 C ATOM 616 CZ PHE A 42 -6.006 7.101 2.728 1.00 0.00 C ATOM 0 H PHE A 42 -7.374 1.915 6.793 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.555 4.067 6.817 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -6.198 2.839 4.798 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.863 3.356 4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.433 4.817 4.638 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -8.583 5.194 3.759 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.960 6.788 3.255 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -8.114 7.170 2.377 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.797 7.968 2.118 1.00 0.00 H new ATOM 625 N ASP A 43 -6.700 6.132 7.476 1.00 0.00 N ATOM 626 CA ASP A 43 -7.318 7.343 8.001 1.00 0.00 C ATOM 627 C ASP A 43 -6.496 8.558 7.585 1.00 0.00 C ATOM 628 O ASP A 43 -5.684 9.074 8.356 1.00 0.00 O ATOM 629 CB ASP A 43 -7.425 7.260 9.527 1.00 0.00 C ATOM 630 CG ASP A 43 -8.116 8.462 10.146 1.00 0.00 C ATOM 631 OD1 ASP A 43 -9.362 8.492 10.165 1.00 0.00 O ATOM 632 OD2 ASP A 43 -7.416 9.367 10.649 1.00 0.00 O ATOM 0 H ASP A 43 -5.684 6.181 7.402 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.324 7.442 7.592 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.971 6.356 9.798 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.425 7.167 9.950 1.00 0.00 H new ATOM 636 N ASP A 44 -6.696 8.982 6.344 1.00 0.00 N ATOM 637 CA ASP A 44 -5.935 10.083 5.760 1.00 0.00 C ATOM 638 C ASP A 44 -6.581 10.473 4.423 1.00 0.00 C ATOM 639 O ASP A 44 -7.499 9.793 3.964 1.00 0.00 O ATOM 640 CB ASP A 44 -4.468 9.654 5.580 1.00 0.00 C ATOM 641 CG ASP A 44 -3.508 10.807 5.295 1.00 0.00 C ATOM 642 OD1 ASP A 44 -3.962 11.965 5.183 1.00 0.00 O ATOM 643 OD2 ASP A 44 -2.282 10.566 5.210 1.00 0.00 O ATOM 0 H ASP A 44 -7.388 8.575 5.714 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.948 10.953 6.417 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.139 9.137 6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.409 8.936 4.762 1.00 0.00 H new ATOM 647 N ASP A 45 -6.116 11.560 3.818 1.00 0.00 N ATOM 648 CA ASP A 45 -6.729 12.120 2.616 1.00 0.00 C ATOM 649 C ASP A 45 -6.384 11.306 1.373 1.00 0.00 C ATOM 650 O ASP A 45 -5.273 11.382 0.859 1.00 0.00 O ATOM 651 CB ASP A 45 -6.281 13.566 2.399 1.00 0.00 C ATOM 652 CG ASP A 45 -7.027 14.218 1.256 1.00 0.00 C ATOM 653 OD1 ASP A 45 -8.125 14.771 1.492 1.00 0.00 O ATOM 654 OD2 ASP A 45 -6.526 14.177 0.116 1.00 0.00 O ATOM 0 H ASP A 45 -5.302 12.080 4.146 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.808 12.087 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.443 14.138 3.313 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.211 13.588 2.195 1.00 0.00 H new ATOM 658 N PRO A 46 -7.359 10.560 0.852 1.00 0.00 N ATOM 659 CA PRO A 46 -7.155 9.653 -0.279 1.00 0.00 C ATOM 660 C PRO A 46 -6.900 10.380 -1.601 1.00 0.00 C ATOM 661 O PRO A 46 -6.533 9.756 -2.598 1.00 0.00 O ATOM 662 CB PRO A 46 -8.455 8.851 -0.345 1.00 0.00 C ATOM 663 CG PRO A 46 -9.478 9.671 0.371 1.00 0.00 C ATOM 664 CD PRO A 46 -8.741 10.554 1.342 1.00 0.00 C ATOM 0 HA PRO A 46 -6.267 9.038 -0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.751 8.672 -1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.337 7.875 0.126 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.053 10.271 -0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.187 9.030 0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.160 11.560 1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.801 10.164 2.358 1.00 0.00 H new ATOM 669 N GLN A 47 -7.080 11.697 -1.604 1.00 0.00 N ATOM 670 CA GLN A 47 -6.834 12.501 -2.795 1.00 0.00 C ATOM 671 C GLN A 47 -5.340 12.798 -2.894 1.00 0.00 C ATOM 672 O GLN A 47 -4.752 12.750 -3.975 1.00 0.00 O ATOM 673 CB GLN A 47 -7.654 13.802 -2.715 1.00 0.00 C ATOM 674 CG GLN A 47 -7.868 14.536 -4.041 1.00 0.00 C ATOM 675 CD GLN A 47 -6.646 15.299 -4.528 1.00 0.00 C ATOM 676 OE1 GLN A 47 -5.853 14.794 -5.321 1.00 0.00 O ATOM 677 NE2 GLN A 47 -6.475 16.519 -4.043 1.00 0.00 N ATOM 0 H GLN A 47 -7.396 12.230 -0.794 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.142 11.959 -3.689 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.630 13.569 -2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.157 14.481 -2.022 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.159 13.813 -4.802 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.698 15.233 -3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.153 16.907 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.665 17.071 -4.326 1.00 0.00 H new ATOM 684 N ALA A 48 -4.712 13.018 -1.742 1.00 0.00 N ATOM 685 CA ALA A 48 -3.299 13.371 -1.691 1.00 0.00 C ATOM 686 C ALA A 48 -2.393 12.157 -1.832 1.00 0.00 C ATOM 687 O ALA A 48 -1.246 12.175 -1.377 1.00 0.00 O ATOM 688 CB ALA A 48 -2.969 14.079 -0.397 1.00 0.00 C ATOM 0 H ALA A 48 -5.163 12.957 -0.829 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.118 14.035 -2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.909 14.333 -0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.562 14.991 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.198 13.425 0.444 1.00 0.00 H new ATOM 694 N SER A 49 -2.887 11.108 -2.457 1.00 0.00 N ATOM 695 CA SER A 49 -2.061 9.957 -2.745 1.00 0.00 C ATOM 696 C SER A 49 -1.156 10.273 -3.928 1.00 0.00 C ATOM 697 O SER A 49 -1.324 9.726 -5.022 1.00 0.00 O ATOM 698 CB SER A 49 -2.937 8.739 -3.038 1.00 0.00 C ATOM 699 OG SER A 49 -3.854 9.012 -4.085 1.00 0.00 O ATOM 0 H SER A 49 -3.853 11.030 -2.774 1.00 0.00 H new ATOM 0 HA SER A 49 -1.442 9.724 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.308 7.892 -3.312 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.482 8.453 -2.138 1.00 0.00 H new ATOM 0 HG SER A 49 -3.362 9.286 -4.887 1.00 0.00 H new ATOM 704 N ASN A 50 -0.249 11.218 -3.716 1.00 0.00 N ATOM 705 CA ASN A 50 0.729 11.592 -4.735 1.00 0.00 C ATOM 706 C ASN A 50 1.513 10.376 -5.232 1.00 0.00 C ATOM 707 O ASN A 50 1.629 9.377 -4.519 1.00 0.00 O ATOM 708 CB ASN A 50 1.693 12.660 -4.205 1.00 0.00 C ATOM 709 CG ASN A 50 1.021 14.004 -3.989 1.00 0.00 C ATOM 710 OD1 ASN A 50 0.890 14.798 -4.920 1.00 0.00 O ATOM 711 ND2 ASN A 50 0.609 14.280 -2.759 1.00 0.00 N ATOM 0 H ASN A 50 -0.169 11.742 -2.845 1.00 0.00 H new ATOM 0 HA ASN A 50 0.176 12.007 -5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.124 12.319 -3.264 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.517 12.780 -4.908 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.166 15.177 -2.559 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.735 13.596 -2.013 1.00 0.00 H new ATOM 717 N GLU A 51 2.042 10.459 -6.445 1.00 0.00 N ATOM 718 CA GLU A 51 2.666 9.306 -7.093 1.00 0.00 C ATOM 719 C GLU A 51 3.791 8.714 -6.243 1.00 0.00 C ATOM 720 O GLU A 51 3.812 7.509 -5.985 1.00 0.00 O ATOM 721 CB GLU A 51 3.189 9.692 -8.476 1.00 0.00 C ATOM 722 CG GLU A 51 2.112 10.263 -9.386 1.00 0.00 C ATOM 723 CD GLU A 51 2.583 10.433 -10.812 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.219 11.464 -11.119 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.320 9.534 -11.636 1.00 0.00 O ATOM 0 H GLU A 51 2.053 11.312 -7.003 1.00 0.00 H new ATOM 0 HA GLU A 51 1.901 8.538 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.987 10.426 -8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.628 8.814 -8.950 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.243 9.605 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.788 11.228 -8.997 1.00 0.00 H new ATOM 730 N LYS A 52 4.706 9.561 -5.780 1.00 0.00 N ATOM 731 CA LYS A 52 5.838 9.098 -4.978 1.00 0.00 C ATOM 732 C LYS A 52 5.380 8.584 -3.613 1.00 0.00 C ATOM 733 O LYS A 52 6.096 7.833 -2.949 1.00 0.00 O ATOM 734 CB LYS A 52 6.876 10.211 -4.818 1.00 0.00 C ATOM 735 CG LYS A 52 6.330 11.480 -4.187 1.00 0.00 C ATOM 736 CD LYS A 52 7.341 12.607 -4.265 1.00 0.00 C ATOM 737 CE LYS A 52 6.746 13.925 -3.803 1.00 0.00 C ATOM 738 NZ LYS A 52 7.685 15.053 -4.026 1.00 0.00 N ATOM 0 H LYS A 52 4.688 10.567 -5.945 1.00 0.00 H new ATOM 0 HA LYS A 52 6.303 8.266 -5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 52 7.700 9.840 -4.209 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.288 10.453 -5.798 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.411 11.776 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.072 11.290 -3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.207 12.363 -3.650 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.696 12.707 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.816 14.113 -4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.497 13.862 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.248 15.938 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.563 14.884 -3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.903 15.128 -5.040 1.00 0.00 H new ATOM 748 N ILE A 53 4.184 8.984 -3.206 1.00 0.00 N ATOM 749 CA ILE A 53 3.580 8.468 -1.986 1.00 0.00 C ATOM 750 C ILE A 53 3.241 6.997 -2.174 1.00 0.00 C ATOM 751 O ILE A 53 3.670 6.139 -1.403 1.00 0.00 O ATOM 752 CB ILE A 53 2.289 9.241 -1.626 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.603 10.702 -1.299 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.574 8.575 -0.462 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.393 10.882 -0.024 1.00 0.00 C ATOM 0 H ILE A 53 3.612 9.666 -3.704 1.00 0.00 H new ATOM 0 HA ILE A 53 4.296 8.594 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 53 1.628 9.221 -2.493 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.162 11.139 -2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.668 11.256 -1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.669 9.133 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.309 7.553 -0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.231 8.560 0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.578 11.943 0.143 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.828 10.476 0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.344 10.357 -0.108 1.00 0.00 H new ATOM 766 N LEU A 54 2.489 6.719 -3.231 1.00 0.00 N ATOM 767 CA LEU A 54 2.087 5.360 -3.566 1.00 0.00 C ATOM 768 C LEU A 54 3.305 4.525 -3.939 1.00 0.00 C ATOM 769 O LEU A 54 3.354 3.325 -3.674 1.00 0.00 O ATOM 770 CB LEU A 54 1.091 5.387 -4.725 1.00 0.00 C ATOM 771 CG LEU A 54 -0.187 6.184 -4.456 1.00 0.00 C ATOM 772 CD1 LEU A 54 -0.978 6.374 -5.739 1.00 0.00 C ATOM 773 CD2 LEU A 54 -1.038 5.486 -3.405 1.00 0.00 C ATOM 0 H LEU A 54 2.142 7.427 -3.878 1.00 0.00 H new ATOM 0 HA LEU A 54 1.610 4.907 -2.697 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.586 5.806 -5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.817 4.362 -4.974 1.00 0.00 H new ATOM 0 HG LEU A 54 0.094 7.166 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -1.883 6.943 -5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.370 6.915 -6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.249 5.400 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.943 6.066 -3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.309 4.491 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.472 5.400 -2.477 1.00 0.00 H new ATOM 784 N GLU A 55 4.284 5.179 -4.555 1.00 0.00 N ATOM 785 CA GLU A 55 5.537 4.537 -4.929 1.00 0.00 C ATOM 786 C GLU A 55 6.222 3.939 -3.705 1.00 0.00 C ATOM 787 O GLU A 55 6.619 2.776 -3.715 1.00 0.00 O ATOM 788 CB GLU A 55 6.458 5.549 -5.612 1.00 0.00 C ATOM 789 CG GLU A 55 7.770 4.963 -6.101 1.00 0.00 C ATOM 790 CD GLU A 55 8.614 5.986 -6.824 1.00 0.00 C ATOM 791 OE1 GLU A 55 9.422 6.673 -6.166 1.00 0.00 O ATOM 792 OE2 GLU A 55 8.473 6.114 -8.058 1.00 0.00 O ATOM 0 H GLU A 55 4.231 6.166 -4.808 1.00 0.00 H new ATOM 0 HA GLU A 55 5.319 3.728 -5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.931 5.989 -6.459 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.672 6.358 -4.914 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.328 4.567 -5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.566 4.125 -6.768 1.00 0.00 H new ATOM 797 N ALA A 56 6.335 4.737 -2.646 1.00 0.00 N ATOM 798 CA ALA A 56 6.967 4.290 -1.409 1.00 0.00 C ATOM 799 C ALA A 56 6.221 3.100 -0.810 1.00 0.00 C ATOM 800 O ALA A 56 6.835 2.181 -0.265 1.00 0.00 O ATOM 801 CB ALA A 56 7.034 5.437 -0.411 1.00 0.00 C ATOM 0 H ALA A 56 5.996 5.699 -2.621 1.00 0.00 H new ATOM 0 HA ALA A 56 7.982 3.966 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.507 5.092 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.617 6.255 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.025 5.787 -0.191 1.00 0.00 H new ATOM 807 N ILE A 57 4.900 3.118 -0.935 1.00 0.00 N ATOM 808 CA ILE A 57 4.058 2.046 -0.414 1.00 0.00 C ATOM 809 C ILE A 57 4.291 0.751 -1.189 1.00 0.00 C ATOM 810 O ILE A 57 4.399 -0.326 -0.604 1.00 0.00 O ATOM 811 CB ILE A 57 2.562 2.426 -0.488 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.306 3.730 0.271 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.694 1.307 0.074 1.00 0.00 C ATOM 814 CD1 ILE A 57 0.881 4.226 0.160 1.00 0.00 C ATOM 0 H ILE A 57 4.385 3.868 -1.396 1.00 0.00 H new ATOM 0 HA ILE A 57 4.331 1.894 0.630 1.00 0.00 H new ATOM 0 HB ILE A 57 2.297 2.573 -1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.549 3.582 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 57 2.980 4.499 -0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.644 1.595 0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.855 0.397 -0.503 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.961 1.128 1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.774 5.154 0.722 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.639 4.407 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.202 3.476 0.565 1.00 0.00 H new ATOM 825 N LEU A 58 4.381 0.866 -2.505 1.00 0.00 N ATOM 826 CA LEU A 58 4.621 -0.289 -3.357 1.00 0.00 C ATOM 827 C LEU A 58 6.028 -0.838 -3.100 1.00 0.00 C ATOM 828 O LEU A 58 6.229 -2.051 -3.016 1.00 0.00 O ATOM 829 CB LEU A 58 4.438 0.109 -4.832 1.00 0.00 C ATOM 830 CG LEU A 58 4.156 -1.037 -5.822 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.412 -1.836 -6.122 1.00 0.00 C ATOM 832 CD2 LEU A 58 3.061 -1.947 -5.285 1.00 0.00 C ATOM 0 H LEU A 58 4.291 1.749 -3.007 1.00 0.00 H new ATOM 0 HA LEU A 58 3.902 -1.075 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.617 0.823 -4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.338 0.629 -5.159 1.00 0.00 H new ATOM 0 HG LEU A 58 3.816 -0.592 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.175 -2.636 -6.824 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.165 -1.180 -6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.799 -2.266 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.874 -2.751 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.376 -2.372 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.147 -1.371 -5.141 1.00 0.00 H new ATOM 843 N LEU A 59 6.991 0.068 -2.946 1.00 0.00 N ATOM 844 CA LEU A 59 8.382 -0.312 -2.703 1.00 0.00 C ATOM 845 C LEU A 59 8.527 -1.106 -1.409 1.00 0.00 C ATOM 846 O LEU A 59 9.189 -2.143 -1.383 1.00 0.00 O ATOM 847 CB LEU A 59 9.276 0.929 -2.649 1.00 0.00 C ATOM 848 CG LEU A 59 9.421 1.687 -3.971 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.323 2.896 -3.793 1.00 0.00 C ATOM 850 CD2 LEU A 59 9.969 0.773 -5.055 1.00 0.00 C ATOM 0 H LEU A 59 6.833 1.075 -2.985 1.00 0.00 H new ATOM 0 HA LEU A 59 8.696 -0.947 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.877 1.612 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.268 0.628 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 59 8.434 2.032 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.416 3.424 -4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.893 3.564 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.309 2.569 -3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.065 1.330 -5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 59 10.947 0.398 -4.754 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.288 -0.066 -5.202 1.00 0.00 H new ATOM 861 N VAL A 60 7.903 -0.627 -0.338 1.00 0.00 N ATOM 862 CA VAL A 60 8.003 -1.306 0.949 1.00 0.00 C ATOM 863 C VAL A 60 7.251 -2.643 0.923 1.00 0.00 C ATOM 864 O VAL A 60 7.641 -3.593 1.602 1.00 0.00 O ATOM 865 CB VAL A 60 7.508 -0.414 2.118 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.066 0.007 1.924 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.689 -1.116 3.456 1.00 0.00 C ATOM 0 H VAL A 60 7.330 0.217 -0.334 1.00 0.00 H new ATOM 0 HA VAL A 60 9.059 -1.509 1.125 1.00 0.00 H new ATOM 0 HB VAL A 60 8.120 0.488 2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.753 0.630 2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.974 0.572 0.997 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.432 -0.878 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.334 -0.468 4.258 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.118 -2.045 3.460 1.00 0.00 H new ATOM 0 HG23 VAL A 60 8.745 -1.339 3.610 1.00 0.00 H new ATOM 877 N TRP A 61 6.195 -2.729 0.115 1.00 0.00 N ATOM 878 CA TRP A 61 5.488 -3.992 -0.069 1.00 0.00 C ATOM 879 C TRP A 61 6.435 -5.006 -0.711 1.00 0.00 C ATOM 880 O TRP A 61 6.545 -6.146 -0.255 1.00 0.00 O ATOM 881 CB TRP A 61 4.239 -3.792 -0.939 1.00 0.00 C ATOM 882 CG TRP A 61 3.277 -4.952 -0.913 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.504 -6.210 -0.429 1.00 0.00 C ATOM 884 CD2 TRP A 61 1.928 -4.953 -1.396 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.383 -6.988 -0.581 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.402 -6.239 -1.168 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.110 -3.991 -1.995 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.101 -6.587 -1.519 1.00 0.00 C ATOM 889 CZ3 TRP A 61 -0.181 -4.338 -2.342 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.675 -5.625 -2.102 1.00 0.00 C ATOM 0 H TRP A 61 5.814 -1.946 -0.417 1.00 0.00 H new ATOM 0 HA TRP A 61 5.161 -4.367 0.901 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.718 -2.894 -0.606 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.551 -3.616 -1.968 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.432 -6.544 0.010 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.296 -7.965 -0.302 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.481 -2.994 -2.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.281 -7.581 -1.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.821 -3.603 -2.807 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.690 -5.863 -2.383 1.00 0.00 H new ATOM 900 N LEU A 62 7.132 -4.568 -1.758 1.00 0.00 N ATOM 901 CA LEU A 62 8.141 -5.394 -2.418 1.00 0.00 C ATOM 902 C LEU A 62 9.196 -5.853 -1.418 1.00 0.00 C ATOM 903 O LEU A 62 9.597 -7.015 -1.408 1.00 0.00 O ATOM 904 CB LEU A 62 8.826 -4.610 -3.542 1.00 0.00 C ATOM 905 CG LEU A 62 7.927 -4.194 -4.705 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.670 -3.247 -5.632 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.452 -5.414 -5.477 1.00 0.00 C ATOM 0 H LEU A 62 7.015 -3.642 -2.169 1.00 0.00 H new ATOM 0 HA LEU A 62 7.637 -6.265 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.273 -3.713 -3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.642 -5.215 -3.937 1.00 0.00 H new ATOM 0 HG LEU A 62 7.056 -3.680 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.018 -2.958 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.971 -2.357 -5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.556 -3.745 -6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.813 -5.097 -6.301 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.313 -5.953 -5.872 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.888 -6.069 -4.812 1.00 0.00 H new ATOM 918 N ASP A 63 9.622 -4.925 -0.568 1.00 0.00 N ATOM 919 CA ASP A 63 10.678 -5.184 0.406 1.00 0.00 C ATOM 920 C ASP A 63 10.250 -6.220 1.451 1.00 0.00 C ATOM 921 O ASP A 63 11.045 -7.067 1.856 1.00 0.00 O ATOM 922 CB ASP A 63 11.083 -3.875 1.089 1.00 0.00 C ATOM 923 CG ASP A 63 12.193 -4.058 2.103 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.283 -4.535 1.725 1.00 0.00 O ATOM 925 OD2 ASP A 63 11.989 -3.703 3.284 1.00 0.00 O ATOM 0 H ASP A 63 9.248 -3.977 -0.534 1.00 0.00 H new ATOM 0 HA ASP A 63 11.534 -5.597 -0.128 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.404 -3.160 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.212 -3.445 1.584 1.00 0.00 H new ATOM 929 N GLU A 64 8.994 -6.152 1.880 1.00 0.00 N ATOM 930 CA GLU A 64 8.468 -7.092 2.870 1.00 0.00 C ATOM 931 C GLU A 64 8.166 -8.452 2.243 1.00 0.00 C ATOM 932 O GLU A 64 8.281 -9.488 2.899 1.00 0.00 O ATOM 933 CB GLU A 64 7.199 -6.535 3.523 1.00 0.00 C ATOM 934 CG GLU A 64 7.452 -5.381 4.479 1.00 0.00 C ATOM 935 CD GLU A 64 8.294 -5.787 5.673 1.00 0.00 C ATOM 936 OE1 GLU A 64 7.943 -6.779 6.345 1.00 0.00 O ATOM 937 OE2 GLU A 64 9.318 -5.124 5.941 1.00 0.00 O ATOM 0 H GLU A 64 8.320 -5.457 1.559 1.00 0.00 H new ATOM 0 HA GLU A 64 9.236 -7.226 3.632 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.516 -6.203 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.698 -7.338 4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 64 7.952 -4.574 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.497 -4.988 4.829 1.00 0.00 H new ATOM 942 N ALA A 65 7.777 -8.444 0.978 1.00 0.00 N ATOM 943 CA ALA A 65 7.381 -9.668 0.295 1.00 0.00 C ATOM 944 C ALA A 65 8.584 -10.490 -0.151 1.00 0.00 C ATOM 945 O ALA A 65 8.547 -11.722 -0.123 1.00 0.00 O ATOM 946 CB ALA A 65 6.506 -9.342 -0.901 1.00 0.00 C ATOM 0 H ALA A 65 7.727 -7.604 0.402 1.00 0.00 H new ATOM 0 HA ALA A 65 6.816 -10.269 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 65 6.217 -10.265 -1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 65 5.612 -8.816 -0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.060 -8.710 -1.595 1.00 0.00 H new