USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 440 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 37 SER OG : rot -151:sc= -1.25! USER MOD Set 1.2: A 52 TYR OH : rot 15:sc= 0.0334 USER MOD Single : A 8 CYS SG : rot 150:sc= -5.08! USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0.185 (180deg=0.104) USER MOD Single : A 33 THR OG1 : rot -140:sc= -0.0308 USER MOD Single : A 34 TYR OH : rot 29:sc= 0.325 USER MOD Single : A 35 TYR OH : rot 139:sc= 0.00241! USER MOD Single : A 36 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.068) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 24:sc= -0.67! USER MOD Single : A 46 LYS NZ :NH3+ 164:sc= 1.25 (180deg=1.17) USER MOD Single : A 50 THR OG1 : rot 57:sc= -6.49! USER MOD Single : A 57 CYS SG : rot 2:sc= -0.19 USER MOD Single : A 60 THR OG1 : rot 89:sc= 0.67 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.0298 X(o=-0.03,f=0) USER MOD Single : A 70 CYS SG : rot 40:sc= 0.0844 USER MOD ----------------------------------------------------------------- ATOM 55 N TRP A 5 66.099 7.350 -6.853 1.00 0.00 N ATOM 56 CA TRP A 5 65.422 7.747 -5.586 1.00 0.00 C ATOM 57 C TRP A 5 64.240 8.661 -5.912 1.00 0.00 C ATOM 58 O TRP A 5 64.410 9.823 -6.226 1.00 0.00 O ATOM 59 CB TRP A 5 66.413 8.493 -4.690 1.00 0.00 C ATOM 60 CG TRP A 5 67.493 7.556 -4.251 1.00 0.00 C ATOM 61 CD1 TRP A 5 68.716 7.457 -4.821 1.00 0.00 C ATOM 62 CD2 TRP A 5 67.469 6.587 -3.163 1.00 0.00 C ATOM 63 NE1 TRP A 5 69.444 6.490 -4.151 1.00 0.00 N ATOM 64 CE2 TRP A 5 68.719 5.925 -3.121 1.00 0.00 C ATOM 65 CE3 TRP A 5 66.494 6.223 -2.217 1.00 0.00 C ATOM 66 CZ2 TRP A 5 68.992 4.937 -2.174 1.00 0.00 C ATOM 67 CZ3 TRP A 5 66.765 5.228 -1.263 1.00 0.00 C ATOM 68 CH2 TRP A 5 68.011 4.587 -1.241 1.00 0.00 C ATOM 0 HA TRP A 5 65.065 6.858 -5.067 1.00 0.00 H new ATOM 0 HB2 TRP A 5 66.845 9.335 -5.230 1.00 0.00 H new ATOM 0 HB3 TRP A 5 65.897 8.902 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 5 69.067 8.038 -5.661 1.00 0.00 H new ATOM 0 HE1 TRP A 5 70.400 6.227 -4.389 1.00 0.00 H new ATOM 0 HE3 TRP A 5 65.531 6.712 -2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 69.954 4.446 -2.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 66.008 4.955 -0.542 1.00 0.00 H new ATOM 0 HH2 TRP A 5 68.213 3.824 -0.504 1.00 0.00 H new ATOM 79 N LEU A 6 63.041 8.147 -5.845 1.00 0.00 N ATOM 80 CA LEU A 6 61.852 8.990 -6.157 1.00 0.00 C ATOM 81 C LEU A 6 61.052 9.244 -4.877 1.00 0.00 C ATOM 82 O LEU A 6 61.185 8.535 -3.900 1.00 0.00 O ATOM 83 CB LEU A 6 60.968 8.265 -7.176 1.00 0.00 C ATOM 84 CG LEU A 6 60.511 6.927 -6.594 1.00 0.00 C ATOM 85 CD1 LEU A 6 59.001 6.772 -6.789 1.00 0.00 C ATOM 86 CD2 LEU A 6 61.236 5.787 -7.314 1.00 0.00 C ATOM 0 H LEU A 6 62.834 7.182 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 6 62.182 9.943 -6.572 1.00 0.00 H new ATOM 0 HB2 LEU A 6 60.103 8.880 -7.425 1.00 0.00 H new ATOM 0 HB3 LEU A 6 61.520 8.102 -8.101 1.00 0.00 H new ATOM 0 HG LEU A 6 60.744 6.895 -5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 6 58.677 5.818 -6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 6 58.483 7.584 -6.279 1.00 0.00 H new ATOM 0 HD13 LEU A 6 58.766 6.803 -7.853 1.00 0.00 H new ATOM 0 HD21 LEU A 6 60.912 4.832 -6.901 1.00 0.00 H new ATOM 0 HD22 LEU A 6 61.001 5.821 -8.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 62.312 5.896 -7.176 1.00 0.00 H new ATOM 98 N ASP A 7 60.220 10.251 -4.875 1.00 0.00 N ATOM 99 CA ASP A 7 59.412 10.545 -3.659 1.00 0.00 C ATOM 100 C ASP A 7 58.604 9.304 -3.280 1.00 0.00 C ATOM 101 O ASP A 7 58.225 8.518 -4.125 1.00 0.00 O ATOM 102 CB ASP A 7 58.461 11.709 -3.945 1.00 0.00 C ATOM 103 CG ASP A 7 58.129 12.431 -2.638 1.00 0.00 C ATOM 104 OD1 ASP A 7 58.896 12.296 -1.699 1.00 0.00 O ATOM 105 OD2 ASP A 7 57.114 13.107 -2.599 1.00 0.00 O ATOM 0 H ASP A 7 60.066 10.881 -5.662 1.00 0.00 H new ATOM 0 HA ASP A 7 60.074 10.816 -2.836 1.00 0.00 H new ATOM 0 HB2 ASP A 7 58.920 12.403 -4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 7 57.547 11.340 -4.411 1.00 0.00 H new ATOM 110 N CYS A 8 58.340 9.115 -2.016 1.00 0.00 N ATOM 111 CA CYS A 8 57.561 7.917 -1.594 1.00 0.00 C ATOM 112 C CYS A 8 56.186 8.348 -1.071 1.00 0.00 C ATOM 113 O CYS A 8 56.075 8.831 0.038 1.00 0.00 O ATOM 114 CB CYS A 8 58.312 7.186 -0.482 1.00 0.00 C ATOM 115 SG CYS A 8 57.291 5.822 0.131 1.00 0.00 S ATOM 0 H CYS A 8 58.629 9.736 -1.260 1.00 0.00 H new ATOM 0 HA CYS A 8 57.433 7.255 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 8 59.261 6.805 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 8 58.544 7.875 0.330 1.00 0.00 H new ATOM 0 HG CYS A 8 58.058 4.861 0.554 1.00 0.00 H new ATOM 121 N PRO A 9 55.176 8.148 -1.881 1.00 0.00 N ATOM 122 CA PRO A 9 53.793 8.496 -1.517 1.00 0.00 C ATOM 123 C PRO A 9 53.219 7.433 -0.578 1.00 0.00 C ATOM 124 O PRO A 9 52.336 7.698 0.214 1.00 0.00 O ATOM 125 CB PRO A 9 53.057 8.498 -2.860 1.00 0.00 C ATOM 126 CG PRO A 9 53.895 7.619 -3.817 1.00 0.00 C ATOM 127 CD PRO A 9 55.317 7.560 -3.228 1.00 0.00 C ATOM 0 HA PRO A 9 53.707 9.448 -0.994 1.00 0.00 H new ATOM 0 HB2 PRO A 9 52.048 8.101 -2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 9 52.960 9.512 -3.248 1.00 0.00 H new ATOM 0 HG2 PRO A 9 53.468 6.620 -3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 9 53.909 8.043 -4.821 1.00 0.00 H new ATOM 0 HD2 PRO A 9 55.685 6.535 -3.179 1.00 0.00 H new ATOM 0 HD3 PRO A 9 56.024 8.124 -3.837 1.00 0.00 H new ATOM 135 N ALA A 10 53.722 6.231 -0.659 1.00 0.00 N ATOM 136 CA ALA A 10 53.215 5.148 0.228 1.00 0.00 C ATOM 137 C ALA A 10 53.300 5.606 1.685 1.00 0.00 C ATOM 138 O ALA A 10 52.466 5.270 2.501 1.00 0.00 O ATOM 139 CB ALA A 10 54.070 3.895 0.037 1.00 0.00 C ATOM 0 H ALA A 10 54.463 5.953 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 10 52.179 4.923 -0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 10 53.701 3.100 0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 10 54.014 3.571 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 10 55.106 4.119 0.291 1.00 0.00 H new ATOM 145 N LEU A 11 54.303 6.371 2.017 1.00 0.00 N ATOM 146 CA LEU A 11 54.442 6.852 3.420 1.00 0.00 C ATOM 147 C LEU A 11 54.065 8.332 3.488 1.00 0.00 C ATOM 148 O LEU A 11 53.077 8.704 4.089 1.00 0.00 O ATOM 149 CB LEU A 11 55.890 6.670 3.882 1.00 0.00 C ATOM 150 CG LEU A 11 56.369 5.262 3.522 1.00 0.00 C ATOM 151 CD1 LEU A 11 57.676 4.965 4.258 1.00 0.00 C ATOM 152 CD2 LEU A 11 55.307 4.242 3.939 1.00 0.00 C ATOM 0 H LEU A 11 55.033 6.684 1.377 1.00 0.00 H new ATOM 0 HA LEU A 11 53.781 6.278 4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 11 56.530 7.415 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 11 55.961 6.826 4.958 1.00 0.00 H new ATOM 0 HG LEU A 11 56.535 5.197 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 11 58.018 3.962 4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 11 58.433 5.692 3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 57.510 5.028 5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 11 55.646 3.238 3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 11 55.143 4.307 5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 11 54.374 4.454 3.416 1.00 0.00 H new ATOM 164 N GLY A 12 54.844 9.179 2.875 1.00 0.00 N ATOM 165 CA GLY A 12 54.528 10.634 2.904 1.00 0.00 C ATOM 166 C GLY A 12 55.798 11.441 2.624 1.00 0.00 C ATOM 167 O GLY A 12 56.702 10.963 1.968 1.00 0.00 O ATOM 0 H GLY A 12 55.685 8.927 2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.766 10.866 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.118 10.908 3.876 1.00 0.00 H new ATOM 171 N PRO A 13 55.826 12.647 3.133 1.00 0.00 N ATOM 172 CA PRO A 13 56.971 13.557 2.959 1.00 0.00 C ATOM 173 C PRO A 13 58.111 13.166 3.905 1.00 0.00 C ATOM 174 O PRO A 13 57.895 12.857 5.060 1.00 0.00 O ATOM 175 CB PRO A 13 56.399 14.928 3.331 1.00 0.00 C ATOM 176 CG PRO A 13 55.164 14.658 4.222 1.00 0.00 C ATOM 177 CD PRO A 13 54.717 13.213 3.929 1.00 0.00 C ATOM 0 HA PRO A 13 57.389 13.534 1.953 1.00 0.00 H new ATOM 0 HB2 PRO A 13 57.139 15.526 3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 13 56.119 15.487 2.438 1.00 0.00 H new ATOM 0 HG2 PRO A 13 55.413 14.780 5.276 1.00 0.00 H new ATOM 0 HG3 PRO A 13 54.364 15.364 3.999 1.00 0.00 H new ATOM 0 HD2 PRO A 13 54.559 12.650 4.849 1.00 0.00 H new ATOM 0 HD3 PRO A 13 53.778 13.191 3.376 1.00 0.00 H new ATOM 185 N GLY A 14 59.324 13.179 3.423 1.00 0.00 N ATOM 186 CA GLY A 14 60.475 12.809 4.294 1.00 0.00 C ATOM 187 C GLY A 14 60.827 11.336 4.078 1.00 0.00 C ATOM 188 O GLY A 14 61.416 10.698 4.927 1.00 0.00 O ATOM 0 H GLY A 14 59.567 13.430 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 14 61.336 13.437 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 14 60.224 12.984 5.340 1.00 0.00 H new ATOM 192 N TRP A 15 60.471 10.791 2.948 1.00 0.00 N ATOM 193 CA TRP A 15 60.785 9.360 2.679 1.00 0.00 C ATOM 194 C TRP A 15 60.974 9.157 1.174 1.00 0.00 C ATOM 195 O TRP A 15 60.119 9.496 0.380 1.00 0.00 O ATOM 196 CB TRP A 15 59.634 8.482 3.174 1.00 0.00 C ATOM 197 CG TRP A 15 60.131 7.091 3.413 1.00 0.00 C ATOM 198 CD1 TRP A 15 59.770 6.004 2.694 1.00 0.00 C ATOM 199 CD2 TRP A 15 61.069 6.619 4.423 1.00 0.00 C ATOM 200 NE1 TRP A 15 60.424 4.896 3.199 1.00 0.00 N ATOM 201 CE2 TRP A 15 61.238 5.223 4.264 1.00 0.00 C ATOM 202 CE3 TRP A 15 61.783 7.259 5.451 1.00 0.00 C ATOM 203 CZ2 TRP A 15 62.085 4.489 5.095 1.00 0.00 C ATOM 204 CZ3 TRP A 15 62.636 6.524 6.291 1.00 0.00 C ATOM 205 CH2 TRP A 15 62.787 5.141 6.112 1.00 0.00 C ATOM 0 H TRP A 15 59.976 11.275 2.199 1.00 0.00 H new ATOM 0 HA TRP A 15 61.701 9.083 3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 15 59.219 8.894 4.094 1.00 0.00 H new ATOM 0 HB3 TRP A 15 58.830 8.470 2.438 1.00 0.00 H new ATOM 0 HD1 TRP A 15 59.083 6.002 1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 15 60.318 3.951 2.829 1.00 0.00 H new ATOM 0 HE3 TRP A 15 61.675 8.324 5.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 62.197 3.424 4.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 63.178 7.026 7.079 1.00 0.00 H new ATOM 0 HH2 TRP A 15 63.445 4.581 6.760 1.00 0.00 H new ATOM 216 N LYS A 16 62.088 8.607 0.773 1.00 0.00 N ATOM 217 CA LYS A 16 62.327 8.388 -0.680 1.00 0.00 C ATOM 218 C LYS A 16 62.176 6.900 -1.005 1.00 0.00 C ATOM 219 O LYS A 16 62.682 6.046 -0.303 1.00 0.00 O ATOM 220 CB LYS A 16 63.739 8.852 -1.039 1.00 0.00 C ATOM 221 CG LYS A 16 63.894 10.332 -0.682 1.00 0.00 C ATOM 222 CD LYS A 16 63.651 11.187 -1.927 1.00 0.00 C ATOM 223 CE LYS A 16 64.991 11.664 -2.486 1.00 0.00 C ATOM 224 NZ LYS A 16 64.964 11.585 -3.974 1.00 0.00 N ATOM 0 H LYS A 16 62.841 8.301 1.389 1.00 0.00 H new ATOM 0 HA LYS A 16 61.600 8.959 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 16 64.477 8.257 -0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 16 63.924 8.702 -2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 16 63.187 10.604 0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 16 64.893 10.519 -0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 16 63.116 10.608 -2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 16 63.024 12.043 -1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 16 65.186 12.689 -2.169 1.00 0.00 H new ATOM 0 HE3 LYS A 16 65.801 11.049 -2.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 65.932 11.677 -4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 64.568 10.669 -4.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 64.374 12.354 -4.352 1.00 0.00 H new ATOM 238 N ARG A 17 61.482 6.584 -2.063 1.00 0.00 N ATOM 239 CA ARG A 17 61.296 5.154 -2.434 1.00 0.00 C ATOM 240 C ARG A 17 62.212 4.804 -3.610 1.00 0.00 C ATOM 241 O ARG A 17 62.021 5.269 -4.716 1.00 0.00 O ATOM 242 CB ARG A 17 59.838 4.922 -2.839 1.00 0.00 C ATOM 243 CG ARG A 17 59.422 3.495 -2.474 1.00 0.00 C ATOM 244 CD ARG A 17 57.938 3.472 -2.099 1.00 0.00 C ATOM 245 NE ARG A 17 57.209 4.513 -2.876 1.00 0.00 N ATOM 246 CZ ARG A 17 56.694 4.218 -4.038 1.00 0.00 C ATOM 247 NH1 ARG A 17 57.466 4.108 -5.085 1.00 0.00 N ATOM 248 NH2 ARG A 17 55.408 4.032 -4.154 1.00 0.00 N ATOM 0 H ARG A 17 61.035 7.256 -2.687 1.00 0.00 H new ATOM 0 HA ARG A 17 61.546 4.522 -1.581 1.00 0.00 H new ATOM 0 HB2 ARG A 17 59.192 5.640 -2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 17 59.718 5.083 -3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 17 59.605 2.826 -3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 17 60.024 3.132 -1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 17 57.516 2.488 -2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 17 57.820 3.652 -1.031 1.00 0.00 H new ATOM 0 HE ARG A 17 57.112 5.456 -2.500 1.00 0.00 H new ATOM 0 HH11 ARG A 17 58.472 4.253 -4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 17 57.064 3.877 -5.993 1.00 0.00 H new ATOM 0 HH21 ARG A 17 54.805 4.117 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 17 55.006 3.801 -5.063 1.00 0.00 H new ATOM 262 N ARG A 18 63.203 3.985 -3.382 1.00 0.00 N ATOM 263 CA ARG A 18 64.124 3.603 -4.490 1.00 0.00 C ATOM 264 C ARG A 18 63.689 2.252 -5.061 1.00 0.00 C ATOM 265 O ARG A 18 63.053 1.462 -4.392 1.00 0.00 O ATOM 266 CB ARG A 18 65.555 3.496 -3.957 1.00 0.00 C ATOM 267 CG ARG A 18 66.531 4.056 -4.995 1.00 0.00 C ATOM 268 CD ARG A 18 67.123 2.907 -5.813 1.00 0.00 C ATOM 269 NE ARG A 18 67.877 1.990 -4.913 1.00 0.00 N ATOM 270 CZ ARG A 18 69.103 1.650 -5.204 1.00 0.00 C ATOM 271 NH1 ARG A 18 69.328 0.680 -6.046 1.00 0.00 N ATOM 272 NH2 ARG A 18 70.104 2.281 -4.654 1.00 0.00 N ATOM 0 H ARG A 18 63.414 3.564 -2.477 1.00 0.00 H new ATOM 0 HA ARG A 18 64.089 4.362 -5.272 1.00 0.00 H new ATOM 0 HB2 ARG A 18 65.648 4.047 -3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 18 65.796 2.456 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 18 66.016 4.757 -5.652 1.00 0.00 H new ATOM 0 HG3 ARG A 18 67.327 4.611 -4.499 1.00 0.00 H new ATOM 0 HD2 ARG A 18 66.328 2.362 -6.321 1.00 0.00 H new ATOM 0 HD3 ARG A 18 67.784 3.300 -6.585 1.00 0.00 H new ATOM 0 HE ARG A 18 67.435 1.627 -4.068 1.00 0.00 H new ATOM 0 HH11 ARG A 18 68.546 0.187 -6.477 1.00 0.00 H new ATOM 0 HH12 ARG A 18 70.286 0.414 -6.274 1.00 0.00 H new ATOM 0 HH21 ARG A 18 69.929 3.041 -3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 18 71.062 2.015 -4.882 1.00 0.00 H new ATOM 286 N GLU A 19 64.022 1.978 -6.293 1.00 0.00 N ATOM 287 CA GLU A 19 63.619 0.677 -6.899 1.00 0.00 C ATOM 288 C GLU A 19 64.860 -0.070 -7.391 1.00 0.00 C ATOM 289 O GLU A 19 65.943 0.477 -7.456 1.00 0.00 O ATOM 290 CB GLU A 19 62.677 0.935 -8.077 1.00 0.00 C ATOM 291 CG GLU A 19 63.397 1.776 -9.133 1.00 0.00 C ATOM 292 CD GLU A 19 62.369 2.575 -9.937 1.00 0.00 C ATOM 293 OE1 GLU A 19 61.752 1.994 -10.815 1.00 0.00 O ATOM 294 OE2 GLU A 19 62.219 3.754 -9.663 1.00 0.00 O ATOM 0 H GLU A 19 64.554 2.597 -6.905 1.00 0.00 H new ATOM 0 HA GLU A 19 63.109 0.072 -6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 19 62.352 -0.011 -8.510 1.00 0.00 H new ATOM 0 HB3 GLU A 19 61.781 1.453 -7.733 1.00 0.00 H new ATOM 0 HG2 GLU A 19 64.105 2.452 -8.654 1.00 0.00 H new ATOM 0 HG3 GLU A 19 63.972 1.131 -9.797 1.00 0.00 H new ATOM 301 N VAL A 20 64.708 -1.319 -7.739 1.00 0.00 N ATOM 302 CA VAL A 20 65.873 -2.109 -8.227 1.00 0.00 C ATOM 303 C VAL A 20 65.432 -2.997 -9.393 1.00 0.00 C ATOM 304 O VAL A 20 64.799 -4.017 -9.203 1.00 0.00 O ATOM 305 CB VAL A 20 66.404 -2.988 -7.093 1.00 0.00 C ATOM 306 CG1 VAL A 20 67.814 -3.471 -7.435 1.00 0.00 C ATOM 307 CG2 VAL A 20 66.443 -2.177 -5.796 1.00 0.00 C ATOM 0 H VAL A 20 63.824 -1.827 -7.706 1.00 0.00 H new ATOM 0 HA VAL A 20 66.658 -1.431 -8.560 1.00 0.00 H new ATOM 0 HB VAL A 20 65.748 -3.849 -6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 20 68.190 -4.097 -6.626 1.00 0.00 H new ATOM 0 HG12 VAL A 20 67.786 -4.049 -8.359 1.00 0.00 H new ATOM 0 HG13 VAL A 20 68.472 -2.611 -7.565 1.00 0.00 H new ATOM 0 HG21 VAL A 20 66.821 -2.802 -4.987 1.00 0.00 H new ATOM 0 HG22 VAL A 20 67.098 -1.315 -5.925 1.00 0.00 H new ATOM 0 HG23 VAL A 20 65.438 -1.835 -5.550 1.00 0.00 H new ATOM 478 N ASP A 32 63.228 -4.800 -6.712 1.00 0.00 N ATOM 479 CA ASP A 32 63.221 -4.602 -5.234 1.00 0.00 C ATOM 480 C ASP A 32 62.923 -3.134 -4.921 1.00 0.00 C ATOM 481 O ASP A 32 63.248 -2.250 -5.688 1.00 0.00 O ATOM 482 CB ASP A 32 64.589 -4.979 -4.661 1.00 0.00 C ATOM 483 CG ASP A 32 64.860 -6.462 -4.920 1.00 0.00 C ATOM 484 OD1 ASP A 32 64.517 -6.928 -5.993 1.00 0.00 O ATOM 485 OD2 ASP A 32 65.407 -7.106 -4.040 1.00 0.00 O ATOM 0 HA ASP A 32 62.454 -5.234 -4.785 1.00 0.00 H new ATOM 0 HB2 ASP A 32 65.368 -4.370 -5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 32 64.615 -4.775 -3.591 1.00 0.00 H new ATOM 490 N THR A 33 62.306 -2.864 -3.802 1.00 0.00 N ATOM 491 CA THR A 33 61.990 -1.450 -3.452 1.00 0.00 C ATOM 492 C THR A 33 62.646 -1.088 -2.118 1.00 0.00 C ATOM 493 O THR A 33 62.204 -1.503 -1.064 1.00 0.00 O ATOM 494 CB THR A 33 60.474 -1.275 -3.337 1.00 0.00 C ATOM 495 OG1 THR A 33 59.823 -2.277 -4.105 1.00 0.00 O ATOM 496 CG2 THR A 33 60.077 0.108 -3.857 1.00 0.00 C ATOM 0 H THR A 33 62.008 -3.559 -3.118 1.00 0.00 H new ATOM 0 HA THR A 33 62.374 -0.794 -4.233 1.00 0.00 H new ATOM 0 HB THR A 33 60.176 -1.367 -2.293 1.00 0.00 H new ATOM 0 HG1 THR A 33 59.049 -1.887 -4.562 1.00 0.00 H new ATOM 0 HG21 THR A 33 58.997 0.231 -3.775 1.00 0.00 H new ATOM 0 HG22 THR A 33 60.576 0.876 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 33 60.374 0.203 -4.901 1.00 0.00 H new ATOM 504 N TYR A 34 63.692 -0.308 -2.154 1.00 0.00 N ATOM 505 CA TYR A 34 64.371 0.089 -0.889 1.00 0.00 C ATOM 506 C TYR A 34 63.956 1.516 -0.526 1.00 0.00 C ATOM 507 O TYR A 34 63.374 2.221 -1.326 1.00 0.00 O ATOM 508 CB TYR A 34 65.887 0.031 -1.086 1.00 0.00 C ATOM 509 CG TYR A 34 66.275 -1.342 -1.581 1.00 0.00 C ATOM 510 CD1 TYR A 34 65.527 -2.462 -1.196 1.00 0.00 C ATOM 511 CD2 TYR A 34 67.381 -1.495 -2.426 1.00 0.00 C ATOM 512 CE1 TYR A 34 65.887 -3.735 -1.655 1.00 0.00 C ATOM 513 CE2 TYR A 34 67.739 -2.768 -2.885 1.00 0.00 C ATOM 514 CZ TYR A 34 66.993 -3.888 -2.500 1.00 0.00 C ATOM 515 OH TYR A 34 67.347 -5.142 -2.953 1.00 0.00 O ATOM 0 H TYR A 34 64.106 0.071 -3.006 1.00 0.00 H new ATOM 0 HA TYR A 34 64.085 -0.591 -0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 34 66.201 0.790 -1.802 1.00 0.00 H new ATOM 0 HB3 TYR A 34 66.396 0.249 -0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 34 64.673 -2.344 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 34 67.957 -0.631 -2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 34 65.311 -4.599 -1.357 1.00 0.00 H new ATOM 0 HE2 TYR A 34 68.592 -2.886 -3.537 1.00 0.00 H new ATOM 0 HH TYR A 34 66.549 -5.708 -3.006 1.00 0.00 H new ATOM 525 N TYR A 35 64.242 1.950 0.671 1.00 0.00 N ATOM 526 CA TYR A 35 63.849 3.334 1.063 1.00 0.00 C ATOM 527 C TYR A 35 65.010 4.021 1.782 1.00 0.00 C ATOM 528 O TYR A 35 65.866 3.382 2.359 1.00 0.00 O ATOM 529 CB TYR A 35 62.638 3.274 1.995 1.00 0.00 C ATOM 530 CG TYR A 35 61.628 2.302 1.435 1.00 0.00 C ATOM 531 CD1 TYR A 35 61.877 0.927 1.490 1.00 0.00 C ATOM 532 CD2 TYR A 35 60.445 2.777 0.857 1.00 0.00 C ATOM 533 CE1 TYR A 35 60.944 0.024 0.967 1.00 0.00 C ATOM 534 CE2 TYR A 35 59.511 1.875 0.333 1.00 0.00 C ATOM 535 CZ TYR A 35 59.761 0.499 0.388 1.00 0.00 C ATOM 536 OH TYR A 35 58.842 -0.391 -0.129 1.00 0.00 O ATOM 0 H TYR A 35 64.727 1.412 1.389 1.00 0.00 H new ATOM 0 HA TYR A 35 63.596 3.902 0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 35 62.947 2.961 2.992 1.00 0.00 H new ATOM 0 HB3 TYR A 35 62.192 4.263 2.095 1.00 0.00 H new ATOM 0 HD1 TYR A 35 62.790 0.561 1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 35 60.253 3.839 0.815 1.00 0.00 H new ATOM 0 HE1 TYR A 35 61.136 -1.038 1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 35 58.598 2.241 -0.113 1.00 0.00 H new ATOM 0 HH TYR A 35 57.936 -0.096 0.100 1.00 0.00 H new ATOM 546 N GLN A 36 65.042 5.325 1.750 1.00 0.00 N ATOM 547 CA GLN A 36 66.141 6.063 2.430 1.00 0.00 C ATOM 548 C GLN A 36 65.573 7.329 3.072 1.00 0.00 C ATOM 549 O GLN A 36 64.832 8.071 2.455 1.00 0.00 O ATOM 550 CB GLN A 36 67.210 6.444 1.404 1.00 0.00 C ATOM 551 CG GLN A 36 68.340 7.201 2.102 1.00 0.00 C ATOM 552 CD GLN A 36 69.107 8.034 1.074 1.00 0.00 C ATOM 553 OE1 GLN A 36 70.319 7.979 1.013 1.00 0.00 O ATOM 554 NE2 GLN A 36 68.446 8.809 0.258 1.00 0.00 N ATOM 0 H GLN A 36 64.352 5.912 1.281 1.00 0.00 H new ATOM 0 HA GLN A 36 66.588 5.432 3.198 1.00 0.00 H new ATOM 0 HB2 GLN A 36 67.602 5.549 0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 36 66.773 7.063 0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 36 67.933 7.848 2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 36 69.014 6.499 2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 36 67.428 8.855 0.310 1.00 0.00 H new ATOM 0 HE22 GLN A 36 68.947 9.369 -0.432 1.00 0.00 H new ATOM 563 N SER A 37 65.912 7.584 4.305 1.00 0.00 N ATOM 564 CA SER A 37 65.390 8.803 4.982 1.00 0.00 C ATOM 565 C SER A 37 66.054 10.041 4.373 1.00 0.00 C ATOM 566 O SER A 37 66.918 9.924 3.528 1.00 0.00 O ATOM 567 CB SER A 37 65.710 8.737 6.476 1.00 0.00 C ATOM 568 OG SER A 37 66.266 7.464 6.781 1.00 0.00 O ATOM 0 H SER A 37 66.527 7.001 4.873 1.00 0.00 H new ATOM 0 HA SER A 37 64.310 8.861 4.847 1.00 0.00 H new ATOM 0 HB2 SER A 37 66.411 9.527 6.745 1.00 0.00 H new ATOM 0 HB3 SER A 37 64.805 8.901 7.061 1.00 0.00 H new ATOM 0 HG SER A 37 66.056 7.229 7.709 1.00 0.00 H new ATOM 574 N PRO A 38 65.627 11.191 4.823 1.00 0.00 N ATOM 575 CA PRO A 38 66.160 12.476 4.343 1.00 0.00 C ATOM 576 C PRO A 38 67.508 12.772 5.005 1.00 0.00 C ATOM 577 O PRO A 38 68.123 13.790 4.756 1.00 0.00 O ATOM 578 CB PRO A 38 65.101 13.490 4.782 1.00 0.00 C ATOM 579 CG PRO A 38 64.330 12.836 5.955 1.00 0.00 C ATOM 580 CD PRO A 38 64.574 11.319 5.851 1.00 0.00 C ATOM 0 HA PRO A 38 66.338 12.494 3.268 1.00 0.00 H new ATOM 0 HB2 PRO A 38 65.565 14.425 5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 38 64.427 13.729 3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 38 64.682 13.220 6.912 1.00 0.00 H new ATOM 0 HG3 PRO A 38 63.266 13.062 5.893 1.00 0.00 H new ATOM 0 HD2 PRO A 38 64.896 10.901 6.805 1.00 0.00 H new ATOM 0 HD3 PRO A 38 63.667 10.789 5.560 1.00 0.00 H new ATOM 588 N THR A 39 67.969 11.890 5.848 1.00 0.00 N ATOM 589 CA THR A 39 69.275 12.122 6.527 1.00 0.00 C ATOM 590 C THR A 39 70.337 11.199 5.925 1.00 0.00 C ATOM 591 O THR A 39 71.520 11.457 6.019 1.00 0.00 O ATOM 592 CB THR A 39 69.129 11.834 8.023 1.00 0.00 C ATOM 593 OG1 THR A 39 70.347 12.145 8.685 1.00 0.00 O ATOM 594 CG2 THR A 39 68.795 10.356 8.230 1.00 0.00 C ATOM 0 H THR A 39 67.499 11.020 6.096 1.00 0.00 H new ATOM 0 HA THR A 39 69.579 13.159 6.386 1.00 0.00 H new ATOM 0 HB THR A 39 68.326 12.446 8.434 1.00 0.00 H new ATOM 0 HG1 THR A 39 70.254 11.962 9.643 1.00 0.00 H new ATOM 0 HG21 THR A 39 68.691 10.152 9.296 1.00 0.00 H new ATOM 0 HG22 THR A 39 67.860 10.120 7.723 1.00 0.00 H new ATOM 0 HG23 THR A 39 69.596 9.741 7.819 1.00 0.00 H new ATOM 602 N GLY A 40 69.926 10.126 5.303 1.00 0.00 N ATOM 603 CA GLY A 40 70.919 9.195 4.693 1.00 0.00 C ATOM 604 C GLY A 40 70.742 7.792 5.278 1.00 0.00 C ATOM 605 O GLY A 40 71.563 6.919 5.078 1.00 0.00 O ATOM 0 H GLY A 40 68.949 9.855 5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 40 70.788 9.167 3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 40 71.931 9.553 4.883 1.00 0.00 H new ATOM 609 N ASP A 41 69.679 7.568 5.999 1.00 0.00 N ATOM 610 CA ASP A 41 69.455 6.219 6.594 1.00 0.00 C ATOM 611 C ASP A 41 68.891 5.279 5.528 1.00 0.00 C ATOM 612 O ASP A 41 67.725 5.335 5.192 1.00 0.00 O ATOM 613 CB ASP A 41 68.462 6.331 7.753 1.00 0.00 C ATOM 614 CG ASP A 41 69.126 5.854 9.046 1.00 0.00 C ATOM 615 OD1 ASP A 41 70.085 6.483 9.464 1.00 0.00 O ATOM 616 OD2 ASP A 41 68.664 4.868 9.597 1.00 0.00 O ATOM 0 H ASP A 41 68.956 8.259 6.202 1.00 0.00 H new ATOM 0 HA ASP A 41 70.401 5.823 6.963 1.00 0.00 H new ATOM 0 HB2 ASP A 41 68.130 7.363 7.862 1.00 0.00 H new ATOM 0 HB3 ASP A 41 67.576 5.732 7.545 1.00 0.00 H new ATOM 621 N ARG A 42 69.710 4.414 4.993 1.00 0.00 N ATOM 622 CA ARG A 42 69.220 3.471 3.948 1.00 0.00 C ATOM 623 C ARG A 42 68.721 2.185 4.614 1.00 0.00 C ATOM 624 O ARG A 42 69.473 1.472 5.248 1.00 0.00 O ATOM 625 CB ARG A 42 70.364 3.140 2.986 1.00 0.00 C ATOM 626 CG ARG A 42 70.954 4.439 2.430 1.00 0.00 C ATOM 627 CD ARG A 42 72.406 4.205 2.007 1.00 0.00 C ATOM 628 NE ARG A 42 72.560 2.812 1.501 1.00 0.00 N ATOM 629 CZ ARG A 42 72.552 2.579 0.216 1.00 0.00 C ATOM 630 NH1 ARG A 42 73.391 3.201 -0.567 1.00 0.00 N ATOM 631 NH2 ARG A 42 71.706 1.722 -0.286 1.00 0.00 N ATOM 0 H ARG A 42 70.697 4.320 5.235 1.00 0.00 H new ATOM 0 HA ARG A 42 68.402 3.932 3.395 1.00 0.00 H new ATOM 0 HB2 ARG A 42 71.135 2.570 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 42 69.999 2.515 2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 42 70.367 4.781 1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 42 70.907 5.224 3.185 1.00 0.00 H new ATOM 0 HD2 ARG A 42 72.689 4.918 1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 42 73.073 4.372 2.853 1.00 0.00 H new ATOM 0 HE ARG A 42 72.672 2.040 2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 42 74.054 3.870 -0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 42 73.384 3.018 -1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 42 71.051 1.234 0.325 1.00 0.00 H new ATOM 0 HH22 ARG A 42 71.700 1.540 -1.290 1.00 0.00 H new ATOM 645 N ILE A 43 67.458 1.885 4.476 1.00 0.00 N ATOM 646 CA ILE A 43 66.912 0.646 5.102 1.00 0.00 C ATOM 647 C ILE A 43 66.301 -0.247 4.019 1.00 0.00 C ATOM 648 O ILE A 43 65.867 0.225 2.984 1.00 0.00 O ATOM 649 CB ILE A 43 65.837 1.022 6.122 1.00 0.00 C ATOM 650 CG1 ILE A 43 66.453 1.903 7.212 1.00 0.00 C ATOM 651 CG2 ILE A 43 65.269 -0.249 6.757 1.00 0.00 C ATOM 652 CD1 ILE A 43 65.755 3.264 7.223 1.00 0.00 C ATOM 0 H ILE A 43 66.781 2.444 3.957 1.00 0.00 H new ATOM 0 HA ILE A 43 67.716 0.108 5.604 1.00 0.00 H new ATOM 0 HB ILE A 43 65.037 1.568 5.621 1.00 0.00 H new ATOM 0 HG12 ILE A 43 66.350 1.422 8.185 1.00 0.00 H new ATOM 0 HG13 ILE A 43 67.520 2.031 7.031 1.00 0.00 H new ATOM 0 HG21 ILE A 43 64.503 0.019 7.484 1.00 0.00 H new ATOM 0 HG22 ILE A 43 64.830 -0.878 5.982 1.00 0.00 H new ATOM 0 HG23 ILE A 43 66.069 -0.795 7.257 1.00 0.00 H new ATOM 0 HD11 ILE A 43 66.193 3.891 7.999 1.00 0.00 H new ATOM 0 HD12 ILE A 43 65.881 3.745 6.253 1.00 0.00 H new ATOM 0 HD13 ILE A 43 64.693 3.126 7.425 1.00 0.00 H new ATOM 664 N ARG A 44 66.268 -1.534 4.243 1.00 0.00 N ATOM 665 CA ARG A 44 65.692 -2.449 3.218 1.00 0.00 C ATOM 666 C ARG A 44 65.049 -3.667 3.895 1.00 0.00 C ATOM 667 O ARG A 44 64.799 -4.675 3.264 1.00 0.00 O ATOM 668 CB ARG A 44 66.808 -2.919 2.282 1.00 0.00 C ATOM 669 CG ARG A 44 67.614 -1.708 1.806 1.00 0.00 C ATOM 670 CD ARG A 44 68.712 -2.166 0.844 1.00 0.00 C ATOM 671 NE ARG A 44 70.012 -2.242 1.571 1.00 0.00 N ATOM 672 CZ ARG A 44 70.925 -1.329 1.375 1.00 0.00 C ATOM 673 NH1 ARG A 44 71.600 -1.310 0.258 1.00 0.00 N ATOM 674 NH2 ARG A 44 71.164 -0.436 2.296 1.00 0.00 N ATOM 0 H ARG A 44 66.614 -1.989 5.088 1.00 0.00 H new ATOM 0 HA ARG A 44 64.929 -1.916 2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 44 67.460 -3.623 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 44 66.384 -3.446 1.428 1.00 0.00 H new ATOM 0 HG2 ARG A 44 66.957 -0.994 1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 44 68.056 -1.195 2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 44 68.460 -3.140 0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 44 68.791 -1.471 0.008 1.00 0.00 H new ATOM 0 HE ARG A 44 70.188 -3.008 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 44 71.414 -2.008 -0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 44 72.313 -0.597 0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 44 70.638 -0.451 3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 44 71.877 0.277 2.142 1.00 0.00 H new ATOM 688 N SER A 45 64.784 -3.590 5.174 1.00 0.00 N ATOM 689 CA SER A 45 64.166 -4.755 5.877 1.00 0.00 C ATOM 690 C SER A 45 62.661 -4.531 6.059 1.00 0.00 C ATOM 691 O SER A 45 62.016 -5.202 6.840 1.00 0.00 O ATOM 692 CB SER A 45 64.837 -4.939 7.238 1.00 0.00 C ATOM 693 OG SER A 45 63.925 -5.555 8.137 1.00 0.00 O ATOM 0 H SER A 45 64.968 -2.775 5.760 1.00 0.00 H new ATOM 0 HA SER A 45 64.310 -5.653 5.276 1.00 0.00 H new ATOM 0 HB2 SER A 45 65.732 -5.552 7.134 1.00 0.00 H new ATOM 0 HB3 SER A 45 65.156 -3.974 7.631 1.00 0.00 H new ATOM 0 HG SER A 45 63.249 -6.051 7.629 1.00 0.00 H new ATOM 699 N LYS A 46 62.094 -3.609 5.331 1.00 0.00 N ATOM 700 CA LYS A 46 60.627 -3.357 5.443 1.00 0.00 C ATOM 701 C LYS A 46 60.264 -2.858 6.842 1.00 0.00 C ATOM 702 O LYS A 46 60.310 -1.678 7.119 1.00 0.00 O ATOM 703 CB LYS A 46 59.866 -4.653 5.148 1.00 0.00 C ATOM 704 CG LYS A 46 58.367 -4.431 5.360 1.00 0.00 C ATOM 705 CD LYS A 46 57.693 -5.767 5.675 1.00 0.00 C ATOM 706 CE LYS A 46 56.186 -5.553 5.831 1.00 0.00 C ATOM 707 NZ LYS A 46 55.647 -6.517 6.831 1.00 0.00 N ATOM 0 H LYS A 46 62.584 -3.017 4.661 1.00 0.00 H new ATOM 0 HA LYS A 46 60.350 -2.589 4.721 1.00 0.00 H new ATOM 0 HB2 LYS A 46 60.055 -4.971 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 46 60.221 -5.451 5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 46 58.205 -3.728 6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 46 57.924 -3.990 4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 46 57.889 -6.483 4.877 1.00 0.00 H new ATOM 0 HD3 LYS A 46 58.108 -6.189 6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 46 55.985 -4.531 6.151 1.00 0.00 H new ATOM 0 HE3 LYS A 46 55.687 -5.691 4.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 54.703 -6.207 7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 55.578 -7.461 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 56.283 -6.557 7.653 1.00 0.00 H new ATOM 721 N VAL A 47 59.879 -3.737 7.722 1.00 0.00 N ATOM 722 CA VAL A 47 59.491 -3.285 9.088 1.00 0.00 C ATOM 723 C VAL A 47 60.663 -2.557 9.740 1.00 0.00 C ATOM 724 O VAL A 47 60.479 -1.689 10.571 1.00 0.00 O ATOM 725 CB VAL A 47 59.086 -4.488 9.937 1.00 0.00 C ATOM 726 CG1 VAL A 47 58.915 -4.051 11.393 1.00 0.00 C ATOM 727 CG2 VAL A 47 57.758 -5.047 9.409 1.00 0.00 C ATOM 0 H VAL A 47 59.816 -4.742 7.558 1.00 0.00 H new ATOM 0 HA VAL A 47 58.644 -2.603 9.014 1.00 0.00 H new ATOM 0 HB VAL A 47 59.857 -5.256 9.881 1.00 0.00 H new ATOM 0 HG11 VAL A 47 58.626 -4.910 11.999 1.00 0.00 H new ATOM 0 HG12 VAL A 47 59.856 -3.645 11.764 1.00 0.00 H new ATOM 0 HG13 VAL A 47 58.141 -3.286 11.455 1.00 0.00 H new ATOM 0 HG21 VAL A 47 57.461 -5.907 10.009 1.00 0.00 H new ATOM 0 HG22 VAL A 47 56.989 -4.277 9.472 1.00 0.00 H new ATOM 0 HG23 VAL A 47 57.880 -5.355 8.370 1.00 0.00 H new ATOM 737 N GLU A 48 61.867 -2.888 9.368 1.00 0.00 N ATOM 738 CA GLU A 48 63.032 -2.190 9.970 1.00 0.00 C ATOM 739 C GLU A 48 62.934 -0.705 9.634 1.00 0.00 C ATOM 740 O GLU A 48 63.063 0.143 10.495 1.00 0.00 O ATOM 741 CB GLU A 48 64.334 -2.760 9.409 1.00 0.00 C ATOM 742 CG GLU A 48 65.494 -2.357 10.320 1.00 0.00 C ATOM 743 CD GLU A 48 66.660 -3.326 10.123 1.00 0.00 C ATOM 744 OE1 GLU A 48 66.443 -4.518 10.260 1.00 0.00 O ATOM 745 OE2 GLU A 48 67.751 -2.859 9.839 1.00 0.00 O ATOM 0 H GLU A 48 62.092 -3.606 8.679 1.00 0.00 H new ATOM 0 HA GLU A 48 63.028 -2.332 11.051 1.00 0.00 H new ATOM 0 HB2 GLU A 48 64.270 -3.846 9.341 1.00 0.00 H new ATOM 0 HB3 GLU A 48 64.503 -2.387 8.399 1.00 0.00 H new ATOM 0 HG2 GLU A 48 65.811 -1.339 10.093 1.00 0.00 H new ATOM 0 HG3 GLU A 48 65.172 -2.366 11.361 1.00 0.00 H new ATOM 752 N LEU A 49 62.685 -0.378 8.392 1.00 0.00 N ATOM 753 CA LEU A 49 62.558 1.058 8.027 1.00 0.00 C ATOM 754 C LEU A 49 61.289 1.604 8.686 1.00 0.00 C ATOM 755 O LEU A 49 61.158 2.786 8.934 1.00 0.00 O ATOM 756 CB LEU A 49 62.485 1.207 6.498 1.00 0.00 C ATOM 757 CG LEU A 49 61.044 1.032 6.010 1.00 0.00 C ATOM 758 CD1 LEU A 49 60.317 2.375 6.077 1.00 0.00 C ATOM 759 CD2 LEU A 49 61.053 0.527 4.566 1.00 0.00 C ATOM 0 H LEU A 49 62.566 -1.038 7.624 1.00 0.00 H new ATOM 0 HA LEU A 49 63.425 1.619 8.376 1.00 0.00 H new ATOM 0 HB2 LEU A 49 62.858 2.188 6.204 1.00 0.00 H new ATOM 0 HB3 LEU A 49 63.128 0.466 6.023 1.00 0.00 H new ATOM 0 HG LEU A 49 60.530 0.309 6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 49 59.291 2.251 5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 49 60.311 2.734 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 49 60.830 3.098 5.443 1.00 0.00 H new ATOM 0 HD21 LEU A 49 60.028 0.402 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 49 61.566 1.249 3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 49 61.571 -0.431 4.519 1.00 0.00 H new ATOM 771 N THR A 50 60.359 0.736 8.984 1.00 0.00 N ATOM 772 CA THR A 50 59.102 1.182 9.646 1.00 0.00 C ATOM 773 C THR A 50 59.441 1.671 11.050 1.00 0.00 C ATOM 774 O THR A 50 59.362 2.845 11.350 1.00 0.00 O ATOM 775 CB THR A 50 58.128 0.005 9.752 1.00 0.00 C ATOM 776 OG1 THR A 50 58.027 -0.651 8.496 1.00 0.00 O ATOM 777 CG2 THR A 50 56.750 0.519 10.180 1.00 0.00 C ATOM 0 H THR A 50 60.417 -0.265 8.796 1.00 0.00 H new ATOM 0 HA THR A 50 58.642 1.980 9.063 1.00 0.00 H new ATOM 0 HB THR A 50 58.497 -0.703 10.494 1.00 0.00 H new ATOM 0 HG1 THR A 50 58.918 -0.937 8.204 1.00 0.00 H new ATOM 0 HG21 THR A 50 56.057 -0.319 10.255 1.00 0.00 H new ATOM 0 HG22 THR A 50 56.830 1.012 11.149 1.00 0.00 H new ATOM 0 HG23 THR A 50 56.381 1.230 9.441 1.00 0.00 H new ATOM 785 N ARG A 51 59.827 0.770 11.913 1.00 0.00 N ATOM 786 CA ARG A 51 60.183 1.173 13.301 1.00 0.00 C ATOM 787 C ARG A 51 61.198 2.318 13.249 1.00 0.00 C ATOM 788 O ARG A 51 61.362 3.058 14.199 1.00 0.00 O ATOM 789 CB ARG A 51 60.787 -0.020 14.057 1.00 0.00 C ATOM 790 CG ARG A 51 61.488 -0.970 13.079 1.00 0.00 C ATOM 791 CD ARG A 51 62.827 -1.415 13.672 1.00 0.00 C ATOM 792 NE ARG A 51 62.583 -2.225 14.900 1.00 0.00 N ATOM 793 CZ ARG A 51 62.999 -1.794 16.060 1.00 0.00 C ATOM 794 NH1 ARG A 51 64.121 -1.134 16.146 1.00 0.00 N ATOM 795 NH2 ARG A 51 62.295 -2.026 17.133 1.00 0.00 N ATOM 0 H ARG A 51 59.911 -0.227 11.715 1.00 0.00 H new ATOM 0 HA ARG A 51 59.284 1.502 13.823 1.00 0.00 H new ATOM 0 HB2 ARG A 51 61.499 0.336 14.802 1.00 0.00 H new ATOM 0 HB3 ARG A 51 60.003 -0.554 14.594 1.00 0.00 H new ATOM 0 HG2 ARG A 51 60.858 -1.838 12.884 1.00 0.00 H new ATOM 0 HG3 ARG A 51 61.649 -0.471 12.123 1.00 0.00 H new ATOM 0 HD2 ARG A 51 63.383 -2.002 12.941 1.00 0.00 H new ATOM 0 HD3 ARG A 51 63.437 -0.545 13.913 1.00 0.00 H new ATOM 0 HE ARG A 51 62.091 -3.116 14.834 1.00 0.00 H new ATOM 0 HH11 ARG A 51 64.673 -0.955 15.307 1.00 0.00 H new ATOM 0 HH12 ARG A 51 64.446 -0.797 17.052 1.00 0.00 H new ATOM 0 HH21 ARG A 51 61.419 -2.544 17.066 1.00 0.00 H new ATOM 0 HH22 ARG A 51 62.620 -1.689 18.039 1.00 0.00 H new ATOM 809 N TYR A 52 61.877 2.474 12.144 1.00 0.00 N ATOM 810 CA TYR A 52 62.875 3.575 12.030 1.00 0.00 C ATOM 811 C TYR A 52 62.147 4.922 12.057 1.00 0.00 C ATOM 812 O TYR A 52 62.494 5.810 12.810 1.00 0.00 O ATOM 813 CB TYR A 52 63.646 3.432 10.714 1.00 0.00 C ATOM 814 CG TYR A 52 64.400 4.709 10.422 1.00 0.00 C ATOM 815 CD1 TYR A 52 65.646 4.940 11.017 1.00 0.00 C ATOM 816 CD2 TYR A 52 63.851 5.663 9.555 1.00 0.00 C ATOM 817 CE1 TYR A 52 66.342 6.124 10.746 1.00 0.00 C ATOM 818 CE2 TYR A 52 64.548 6.846 9.284 1.00 0.00 C ATOM 819 CZ TYR A 52 65.794 7.076 9.879 1.00 0.00 C ATOM 820 OH TYR A 52 66.481 8.243 9.611 1.00 0.00 O ATOM 0 H TYR A 52 61.783 1.886 11.316 1.00 0.00 H new ATOM 0 HA TYR A 52 63.575 3.523 12.864 1.00 0.00 H new ATOM 0 HB2 TYR A 52 64.341 2.595 10.778 1.00 0.00 H new ATOM 0 HB3 TYR A 52 62.956 3.212 9.899 1.00 0.00 H new ATOM 0 HD1 TYR A 52 66.070 4.205 11.685 1.00 0.00 H new ATOM 0 HD2 TYR A 52 62.890 5.485 9.096 1.00 0.00 H new ATOM 0 HE1 TYR A 52 67.302 6.303 11.206 1.00 0.00 H new ATOM 0 HE2 TYR A 52 64.125 7.581 8.616 1.00 0.00 H new ATOM 0 HH TYR A 52 67.412 8.149 9.902 1.00 0.00 H new ATOM 830 N LEU A 53 61.139 5.082 11.241 1.00 0.00 N ATOM 831 CA LEU A 53 60.395 6.373 11.228 1.00 0.00 C ATOM 832 C LEU A 53 59.588 6.498 12.520 1.00 0.00 C ATOM 833 O LEU A 53 59.617 7.513 13.187 1.00 0.00 O ATOM 834 CB LEU A 53 59.433 6.417 10.035 1.00 0.00 C ATOM 835 CG LEU A 53 60.025 5.650 8.850 1.00 0.00 C ATOM 836 CD1 LEU A 53 59.170 4.411 8.572 1.00 0.00 C ATOM 837 CD2 LEU A 53 60.031 6.551 7.613 1.00 0.00 C ATOM 0 H LEU A 53 60.801 4.377 10.586 1.00 0.00 H new ATOM 0 HA LEU A 53 61.107 7.194 11.146 1.00 0.00 H new ATOM 0 HB2 LEU A 53 58.474 5.983 10.316 1.00 0.00 H new ATOM 0 HB3 LEU A 53 59.243 7.452 9.750 1.00 0.00 H new ATOM 0 HG LEU A 53 61.045 5.346 9.084 1.00 0.00 H new ATOM 0 HD11 LEU A 53 59.588 3.862 7.728 1.00 0.00 H new ATOM 0 HD12 LEU A 53 59.161 3.770 9.454 1.00 0.00 H new ATOM 0 HD13 LEU A 53 58.151 4.718 8.336 1.00 0.00 H new ATOM 0 HD21 LEU A 53 60.452 6.006 6.768 1.00 0.00 H new ATOM 0 HD22 LEU A 53 59.010 6.853 7.378 1.00 0.00 H new ATOM 0 HD23 LEU A 53 60.635 7.437 7.811 1.00 0.00 H new ATOM 849 N GLY A 54 58.864 5.472 12.874 1.00 0.00 N ATOM 850 CA GLY A 54 58.048 5.527 14.118 1.00 0.00 C ATOM 851 C GLY A 54 56.578 5.289 13.766 1.00 0.00 C ATOM 852 O GLY A 54 56.274 4.696 12.751 1.00 0.00 O ATOM 0 H GLY A 54 58.803 4.597 12.354 1.00 0.00 H new ATOM 0 HA2 GLY A 54 58.392 4.773 14.826 1.00 0.00 H new ATOM 0 HA3 GLY A 54 58.166 6.496 14.602 1.00 0.00 H new ATOM 856 N PRO A 55 55.707 5.762 14.619 1.00 0.00 N ATOM 857 CA PRO A 55 54.253 5.620 14.429 1.00 0.00 C ATOM 858 C PRO A 55 53.739 6.652 13.419 1.00 0.00 C ATOM 859 O PRO A 55 52.550 6.808 13.227 1.00 0.00 O ATOM 860 CB PRO A 55 53.684 5.894 15.824 1.00 0.00 C ATOM 861 CG PRO A 55 54.753 6.722 16.577 1.00 0.00 C ATOM 862 CD PRO A 55 56.090 6.480 15.852 1.00 0.00 C ATOM 0 HA PRO A 55 53.965 4.644 14.037 1.00 0.00 H new ATOM 0 HB2 PRO A 55 52.744 6.441 15.759 1.00 0.00 H new ATOM 0 HB3 PRO A 55 53.475 4.961 16.348 1.00 0.00 H new ATOM 0 HG2 PRO A 55 54.496 7.781 16.572 1.00 0.00 H new ATOM 0 HG3 PRO A 55 54.817 6.414 17.621 1.00 0.00 H new ATOM 0 HD2 PRO A 55 56.596 7.418 15.626 1.00 0.00 H new ATOM 0 HD3 PRO A 55 56.773 5.888 16.462 1.00 0.00 H new ATOM 870 N ALA A 56 54.626 7.361 12.774 1.00 0.00 N ATOM 871 CA ALA A 56 54.186 8.381 11.781 1.00 0.00 C ATOM 872 C ALA A 56 54.039 7.727 10.406 1.00 0.00 C ATOM 873 O ALA A 56 53.314 8.205 9.555 1.00 0.00 O ATOM 874 CB ALA A 56 55.230 9.498 11.706 1.00 0.00 C ATOM 0 H ALA A 56 55.636 7.277 12.892 1.00 0.00 H new ATOM 0 HA ALA A 56 53.226 8.797 12.087 1.00 0.00 H new ATOM 0 HB1 ALA A 56 54.911 10.246 10.980 1.00 0.00 H new ATOM 0 HB2 ALA A 56 55.335 9.964 12.686 1.00 0.00 H new ATOM 0 HB3 ALA A 56 56.189 9.080 11.399 1.00 0.00 H new ATOM 880 N CYS A 57 54.719 6.637 10.182 1.00 0.00 N ATOM 881 CA CYS A 57 54.618 5.952 8.863 1.00 0.00 C ATOM 882 C CYS A 57 54.416 4.452 9.081 1.00 0.00 C ATOM 883 O CYS A 57 55.349 3.726 9.364 1.00 0.00 O ATOM 884 CB CYS A 57 55.905 6.182 8.069 1.00 0.00 C ATOM 885 SG CYS A 57 55.999 7.916 7.561 1.00 0.00 S ATOM 0 H CYS A 57 55.341 6.191 10.856 1.00 0.00 H new ATOM 0 HA CYS A 57 53.771 6.356 8.308 1.00 0.00 H new ATOM 0 HB2 CYS A 57 56.771 5.923 8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 57 55.925 5.534 7.193 1.00 0.00 H new ATOM 0 HG CYS A 57 54.969 8.560 8.024 1.00 0.00 H new ATOM 891 N ASP A 58 53.206 3.979 8.954 1.00 0.00 N ATOM 892 CA ASP A 58 52.953 2.526 9.156 1.00 0.00 C ATOM 893 C ASP A 58 53.447 1.748 7.934 1.00 0.00 C ATOM 894 O ASP A 58 53.153 2.091 6.806 1.00 0.00 O ATOM 895 CB ASP A 58 51.452 2.288 9.344 1.00 0.00 C ATOM 896 CG ASP A 58 51.183 0.787 9.465 1.00 0.00 C ATOM 897 OD1 ASP A 58 52.007 0.102 10.048 1.00 0.00 O ATOM 898 OD2 ASP A 58 50.156 0.348 8.973 1.00 0.00 O ATOM 0 H ASP A 58 52.384 4.535 8.720 1.00 0.00 H new ATOM 0 HA ASP A 58 53.486 2.184 10.043 1.00 0.00 H new ATOM 0 HB2 ASP A 58 51.101 2.804 10.237 1.00 0.00 H new ATOM 0 HB3 ASP A 58 50.899 2.700 8.500 1.00 0.00 H new ATOM 903 N LEU A 59 54.201 0.707 8.152 1.00 0.00 N ATOM 904 CA LEU A 59 54.725 -0.095 7.016 1.00 0.00 C ATOM 905 C LEU A 59 54.492 -1.581 7.284 1.00 0.00 C ATOM 906 O LEU A 59 54.864 -2.430 6.500 1.00 0.00 O ATOM 907 CB LEU A 59 56.223 0.158 6.884 1.00 0.00 C ATOM 908 CG LEU A 59 56.482 0.975 5.629 1.00 0.00 C ATOM 909 CD1 LEU A 59 57.161 2.291 6.006 1.00 0.00 C ATOM 910 CD2 LEU A 59 57.391 0.176 4.692 1.00 0.00 C ATOM 0 H LEU A 59 54.478 0.376 9.076 1.00 0.00 H new ATOM 0 HA LEU A 59 54.212 0.192 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 59 56.593 0.689 7.761 1.00 0.00 H new ATOM 0 HB3 LEU A 59 56.761 -0.789 6.834 1.00 0.00 H new ATOM 0 HG LEU A 59 55.538 1.191 5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 59 57.346 2.876 5.105 1.00 0.00 H new ATOM 0 HD12 LEU A 59 56.514 2.855 6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 59 58.108 2.082 6.504 1.00 0.00 H new ATOM 0 HD21 LEU A 59 57.582 0.755 3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 59 58.335 -0.035 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 59 56.904 -0.762 4.425 1.00 0.00 H new ATOM 922 N THR A 60 53.888 -1.901 8.393 1.00 0.00 N ATOM 923 CA THR A 60 53.638 -3.327 8.723 1.00 0.00 C ATOM 924 C THR A 60 53.039 -4.052 7.517 1.00 0.00 C ATOM 925 O THR A 60 53.293 -5.219 7.295 1.00 0.00 O ATOM 926 CB THR A 60 52.662 -3.402 9.894 1.00 0.00 C ATOM 927 OG1 THR A 60 53.058 -2.481 10.900 1.00 0.00 O ATOM 928 CG2 THR A 60 52.671 -4.816 10.460 1.00 0.00 C ATOM 0 H THR A 60 53.556 -1.232 9.087 1.00 0.00 H new ATOM 0 HA THR A 60 54.581 -3.805 8.989 1.00 0.00 H new ATOM 0 HB THR A 60 51.657 -3.151 9.554 1.00 0.00 H new ATOM 0 HG1 THR A 60 52.641 -1.611 10.729 1.00 0.00 H new ATOM 0 HG21 THR A 60 51.976 -4.877 11.297 1.00 0.00 H new ATOM 0 HG22 THR A 60 52.368 -5.520 9.685 1.00 0.00 H new ATOM 0 HG23 THR A 60 53.675 -5.064 10.803 1.00 0.00 H new ATOM 936 N LEU A 61 52.236 -3.379 6.741 1.00 0.00 N ATOM 937 CA LEU A 61 51.614 -4.044 5.561 1.00 0.00 C ATOM 938 C LEU A 61 52.247 -3.521 4.276 1.00 0.00 C ATOM 939 O LEU A 61 51.887 -3.924 3.188 1.00 0.00 O ATOM 940 CB LEU A 61 50.113 -3.747 5.551 1.00 0.00 C ATOM 941 CG LEU A 61 49.380 -4.700 6.509 1.00 0.00 C ATOM 942 CD1 LEU A 61 49.020 -5.986 5.765 1.00 0.00 C ATOM 943 CD2 LEU A 61 50.276 -5.040 7.711 1.00 0.00 C ATOM 0 H LEU A 61 51.984 -2.399 6.872 1.00 0.00 H new ATOM 0 HA LEU A 61 51.777 -5.120 5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 61 49.937 -2.713 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 61 49.719 -3.860 4.541 1.00 0.00 H new ATOM 0 HG LEU A 61 48.474 -4.213 6.870 1.00 0.00 H new ATOM 0 HD11 LEU A 61 48.500 -6.664 6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 61 48.373 -5.749 4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 61 49.930 -6.463 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 61 49.745 -5.716 8.381 1.00 0.00 H new ATOM 0 HD22 LEU A 61 51.189 -5.521 7.360 1.00 0.00 H new ATOM 0 HD23 LEU A 61 50.531 -4.125 8.245 1.00 0.00 H new ATOM 955 N PHE A 62 53.185 -2.628 4.386 1.00 0.00 N ATOM 956 CA PHE A 62 53.831 -2.089 3.161 1.00 0.00 C ATOM 957 C PHE A 62 54.305 -3.250 2.285 1.00 0.00 C ATOM 958 O PHE A 62 54.948 -4.170 2.751 1.00 0.00 O ATOM 959 CB PHE A 62 55.027 -1.221 3.552 1.00 0.00 C ATOM 960 CG PHE A 62 55.435 -0.373 2.373 1.00 0.00 C ATOM 961 CD1 PHE A 62 55.910 -0.981 1.206 1.00 0.00 C ATOM 962 CD2 PHE A 62 55.342 1.021 2.449 1.00 0.00 C ATOM 963 CE1 PHE A 62 56.292 -0.195 0.113 1.00 0.00 C ATOM 964 CE2 PHE A 62 55.725 1.808 1.357 1.00 0.00 C ATOM 965 CZ PHE A 62 56.200 1.200 0.189 1.00 0.00 C ATOM 0 H PHE A 62 53.532 -2.249 5.267 1.00 0.00 H new ATOM 0 HA PHE A 62 53.113 -1.484 2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 62 54.768 -0.586 4.399 1.00 0.00 H new ATOM 0 HB3 PHE A 62 55.859 -1.850 3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 62 55.982 -2.057 1.149 1.00 0.00 H new ATOM 0 HD2 PHE A 62 54.975 1.490 3.350 1.00 0.00 H new ATOM 0 HE1 PHE A 62 56.658 -0.664 -0.789 1.00 0.00 H new ATOM 0 HE2 PHE A 62 55.654 2.884 1.415 1.00 0.00 H new ATOM 0 HZ PHE A 62 56.496 1.807 -0.654 1.00 0.00 H new ATOM 975 N ASP A 63 53.997 -3.214 1.017 1.00 0.00 N ATOM 976 CA ASP A 63 54.437 -4.314 0.115 1.00 0.00 C ATOM 977 C ASP A 63 55.905 -4.096 -0.246 1.00 0.00 C ATOM 978 O ASP A 63 56.238 -3.240 -1.042 1.00 0.00 O ATOM 979 CB ASP A 63 53.590 -4.305 -1.159 1.00 0.00 C ATOM 980 CG ASP A 63 52.175 -4.786 -0.834 1.00 0.00 C ATOM 981 OD1 ASP A 63 51.995 -5.361 0.227 1.00 0.00 O ATOM 982 OD2 ASP A 63 51.295 -4.571 -1.651 1.00 0.00 O ATOM 0 H ASP A 63 53.461 -2.471 0.568 1.00 0.00 H new ATOM 0 HA ASP A 63 54.316 -5.274 0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 63 53.556 -3.300 -1.579 1.00 0.00 H new ATOM 0 HB3 ASP A 63 54.041 -4.950 -1.913 1.00 0.00 H new ATOM 987 N PHE A 64 56.787 -4.852 0.345 1.00 0.00 N ATOM 988 CA PHE A 64 58.235 -4.674 0.049 1.00 0.00 C ATOM 989 C PHE A 64 58.525 -5.116 -1.387 1.00 0.00 C ATOM 990 O PHE A 64 59.326 -5.997 -1.627 1.00 0.00 O ATOM 991 CB PHE A 64 59.057 -5.518 1.024 1.00 0.00 C ATOM 992 CG PHE A 64 60.253 -4.721 1.484 1.00 0.00 C ATOM 993 CD1 PHE A 64 60.061 -3.506 2.152 1.00 0.00 C ATOM 994 CD2 PHE A 64 61.550 -5.192 1.246 1.00 0.00 C ATOM 995 CE1 PHE A 64 61.164 -2.763 2.581 1.00 0.00 C ATOM 996 CE2 PHE A 64 62.653 -4.446 1.677 1.00 0.00 C ATOM 997 CZ PHE A 64 62.458 -3.232 2.345 1.00 0.00 C ATOM 0 H PHE A 64 56.568 -5.585 1.020 1.00 0.00 H new ATOM 0 HA PHE A 64 58.504 -3.624 0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 64 58.446 -5.806 1.879 1.00 0.00 H new ATOM 0 HB3 PHE A 64 59.383 -6.439 0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 64 59.061 -3.143 2.336 1.00 0.00 H new ATOM 0 HD2 PHE A 64 61.699 -6.129 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 64 61.016 -1.825 3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 64 63.654 -4.807 1.494 1.00 0.00 H new ATOM 0 HZ PHE A 64 63.309 -2.657 2.678 1.00 0.00 H new ATOM 1007 N LYS A 65 57.881 -4.505 -2.346 1.00 0.00 N ATOM 1008 CA LYS A 65 58.120 -4.885 -3.766 1.00 0.00 C ATOM 1009 C LYS A 65 57.211 -4.055 -4.675 1.00 0.00 C ATOM 1010 O LYS A 65 57.573 -3.709 -5.782 1.00 0.00 O ATOM 1011 CB LYS A 65 57.814 -6.372 -3.960 1.00 0.00 C ATOM 1012 CG LYS A 65 58.564 -6.890 -5.189 1.00 0.00 C ATOM 1013 CD LYS A 65 57.559 -7.295 -6.270 1.00 0.00 C ATOM 1014 CE LYS A 65 56.797 -8.542 -5.819 1.00 0.00 C ATOM 1015 NZ LYS A 65 55.785 -8.904 -6.850 1.00 0.00 N ATOM 0 H LYS A 65 57.200 -3.759 -2.206 1.00 0.00 H new ATOM 0 HA LYS A 65 59.163 -4.695 -4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 65 58.112 -6.934 -3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 65 56.741 -6.520 -4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 65 59.233 -6.119 -5.571 1.00 0.00 H new ATOM 0 HG3 LYS A 65 59.184 -7.744 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 65 56.862 -6.478 -6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 65 58.078 -7.493 -7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 65 57.490 -9.370 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 65 56.308 -8.357 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 55.266 -9.752 -6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 55.118 -8.116 -6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 56.263 -9.098 -7.753 1.00 0.00 H new ATOM 1029 N GLN A 66 56.032 -3.732 -4.218 1.00 0.00 N ATOM 1030 CA GLN A 66 55.101 -2.926 -5.058 1.00 0.00 C ATOM 1031 C GLN A 66 55.293 -1.440 -4.751 1.00 0.00 C ATOM 1032 O GLN A 66 55.346 -0.614 -5.641 1.00 0.00 O ATOM 1033 CB GLN A 66 53.657 -3.328 -4.750 1.00 0.00 C ATOM 1034 CG GLN A 66 52.882 -3.494 -6.059 1.00 0.00 C ATOM 1035 CD GLN A 66 51.503 -4.089 -5.766 1.00 0.00 C ATOM 1036 OE1 GLN A 66 51.288 -5.271 -5.948 1.00 0.00 O ATOM 1037 NE2 GLN A 66 50.552 -3.315 -5.319 1.00 0.00 N ATOM 0 H GLN A 66 55.673 -3.991 -3.299 1.00 0.00 H new ATOM 0 HA GLN A 66 55.312 -3.109 -6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 66 53.641 -4.260 -4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 66 53.182 -2.569 -4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 66 52.775 -2.529 -6.555 1.00 0.00 H new ATOM 0 HG3 GLN A 66 53.432 -4.143 -6.740 1.00 0.00 H new ATOM 0 HE21 GLN A 66 50.732 -2.323 -5.166 1.00 0.00 H new ATOM 0 HE22 GLN A 66 49.629 -3.702 -5.123 1.00 0.00 H new ATOM 1046 N GLY A 67 55.397 -1.092 -3.497 1.00 0.00 N ATOM 1047 CA GLY A 67 55.584 0.342 -3.136 1.00 0.00 C ATOM 1048 C GLY A 67 54.323 0.866 -2.445 1.00 0.00 C ATOM 1049 O GLY A 67 54.040 2.047 -2.467 1.00 0.00 O ATOM 0 H GLY A 67 55.361 -1.738 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 67 56.445 0.452 -2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 67 55.791 0.929 -4.031 1.00 0.00 H new ATOM 1053 N ILE A 68 53.563 -0.002 -1.834 1.00 0.00 N ATOM 1054 CA ILE A 68 52.319 0.451 -1.145 1.00 0.00 C ATOM 1055 C ILE A 68 52.157 -0.310 0.172 1.00 0.00 C ATOM 1056 O ILE A 68 53.042 -1.022 0.600 1.00 0.00 O ATOM 1057 CB ILE A 68 51.113 0.174 -2.041 1.00 0.00 C ATOM 1058 CG1 ILE A 68 50.883 -1.336 -2.127 1.00 0.00 C ATOM 1059 CG2 ILE A 68 51.378 0.728 -3.442 1.00 0.00 C ATOM 1060 CD1 ILE A 68 49.605 -1.702 -1.370 1.00 0.00 C ATOM 0 H ILE A 68 53.749 -1.004 -1.782 1.00 0.00 H new ATOM 0 HA ILE A 68 52.386 1.520 -0.941 1.00 0.00 H new ATOM 0 HB ILE A 68 50.230 0.656 -1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 68 50.801 -1.643 -3.170 1.00 0.00 H new ATOM 0 HG13 ILE A 68 51.734 -1.869 -1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 68 50.517 0.530 -4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 68 51.546 1.803 -3.382 1.00 0.00 H new ATOM 0 HG23 ILE A 68 52.260 0.246 -3.863 1.00 0.00 H new ATOM 0 HD11 ILE A 68 49.441 -2.778 -1.431 1.00 0.00 H new ATOM 0 HD12 ILE A 68 49.705 -1.409 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 68 48.757 -1.180 -1.814 1.00 0.00 H new ATOM 1072 N LEU A 69 51.027 -0.167 0.815 1.00 0.00 N ATOM 1073 CA LEU A 69 50.796 -0.879 2.103 1.00 0.00 C ATOM 1074 C LEU A 69 49.294 -1.093 2.291 1.00 0.00 C ATOM 1075 O LEU A 69 48.492 -0.677 1.479 1.00 0.00 O ATOM 1076 CB LEU A 69 51.331 -0.031 3.258 1.00 0.00 C ATOM 1077 CG LEU A 69 50.637 1.330 3.245 1.00 0.00 C ATOM 1078 CD1 LEU A 69 50.599 1.904 4.662 1.00 0.00 C ATOM 1079 CD2 LEU A 69 51.414 2.277 2.332 1.00 0.00 C ATOM 0 H LEU A 69 50.252 0.416 0.500 1.00 0.00 H new ATOM 0 HA LEU A 69 51.310 -1.840 2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 69 51.152 -0.535 4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 69 52.409 0.096 3.163 1.00 0.00 H new ATOM 0 HG LEU A 69 49.617 1.217 2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 69 50.103 2.875 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 69 50.050 1.225 5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 69 51.617 2.022 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 69 50.925 3.251 2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 69 52.432 2.388 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 69 51.440 1.869 1.322 1.00 0.00 H new ATOM 1091 N CYS A 70 48.903 -1.732 3.359 1.00 0.00 N ATOM 1092 CA CYS A 70 47.451 -1.961 3.596 1.00 0.00 C ATOM 1093 C CYS A 70 47.207 -2.140 5.096 1.00 0.00 C ATOM 1094 O CYS A 70 48.051 -1.827 5.911 1.00 0.00 O ATOM 1095 CB CYS A 70 47.002 -3.219 2.849 1.00 0.00 C ATOM 1096 SG CYS A 70 46.052 -2.741 1.383 1.00 0.00 S ATOM 0 H CYS A 70 49.525 -2.105 4.076 1.00 0.00 H new ATOM 0 HA CYS A 70 46.882 -1.105 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 70 47.869 -3.811 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 70 46.394 -3.845 3.502 1.00 0.00 H new ATOM 0 HG CYS A 70 46.609 -1.709 0.822 1.00 0.00 H new