USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 476 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 31 CYS SG : rot 18:sc= -0.457 USER MOD Set 1.2: A 34 CYS SG : rot -47:sc= -0.0392 USER MOD Set 1.3: A 54 HIS : no HD1:sc= 0.328 K(o=-5.7,f=-8.1) USER MOD Set 1.4: A 58 MET CE :methyl 161:sc= -0.0301 (180deg=-0.543) USER MOD Set 1.5: A 59 HIS : no HD1:sc= -5.46! X(o=-5.7!,f=-5.3) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -6.08! C(o=-5.7!,f=-12!) USER MOD Set 2.2: A 30 THR OG1 : rot -60:sc= 0.18 USER MOD Set 2.3: A 37 GLN : amide:sc= 0.179 K(o=-5.7,f=-6.6) USER MOD Set 3.1: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 39 SER OG : rot -130:sc= 0.0731 USER MOD Single : A 8 SER OG : rot -36:sc= 0.0142 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.0787 X(o=-0.079,f=-0.46) USER MOD Single : A 24 HIS : no HD1:sc= -1.15 X(o=-1.1,f=-1.5) USER MOD Single : A 26 ASN : amide:sc= -6.97! C(o=-7!,f=-9.3!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.92) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0578 USER MOD Single : A 53 LYS NZ :NH3+ -162:sc= -0.0224 (180deg=-0.212) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -2.21! K(o=-2.2!,f=-0.26) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.810 -3.944 9.597 1.00 0.00 N ATOM 67 CA SER A 8 6.367 -3.837 9.781 1.00 0.00 C ATOM 68 C SER A 8 5.969 -2.404 10.124 1.00 0.00 C ATOM 69 O SER A 8 4.788 -2.060 10.118 1.00 0.00 O ATOM 70 CB SER A 8 5.901 -4.786 10.887 1.00 0.00 C ATOM 71 OG SER A 8 6.439 -4.410 12.143 1.00 0.00 O ATOM 0 HA SER A 8 5.884 -4.117 8.845 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.812 -4.782 10.939 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.205 -5.805 10.648 1.00 0.00 H new ATOM 0 HG SER A 8 7.352 -4.075 12.021 1.00 0.00 H new ATOM 77 N GLU A 9 6.964 -1.575 10.422 1.00 0.00 N ATOM 78 CA GLU A 9 6.718 -0.180 10.768 1.00 0.00 C ATOM 79 C GLU A 9 5.770 0.470 9.763 1.00 0.00 C ATOM 80 O GLU A 9 4.955 1.319 10.123 1.00 0.00 O ATOM 81 CB GLU A 9 8.035 0.596 10.819 1.00 0.00 C ATOM 82 CG GLU A 9 7.998 1.797 11.749 1.00 0.00 C ATOM 83 CD GLU A 9 8.058 1.403 13.212 1.00 0.00 C ATOM 84 OE1 GLU A 9 8.617 0.329 13.516 1.00 0.00 O ATOM 85 OE2 GLU A 9 7.545 2.170 14.054 1.00 0.00 O ATOM 0 H GLU A 9 7.948 -1.845 10.431 1.00 0.00 H new ATOM 0 HA GLU A 9 6.251 -0.153 11.753 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.831 -0.076 11.139 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.288 0.933 9.814 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.835 2.456 11.519 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.086 2.365 11.567 1.00 0.00 H new ATOM 92 N ALA A 10 5.884 0.065 8.503 1.00 0.00 N ATOM 93 CA ALA A 10 5.038 0.606 7.447 1.00 0.00 C ATOM 94 C ALA A 10 3.566 0.549 7.840 1.00 0.00 C ATOM 95 O ALA A 10 2.787 1.437 7.495 1.00 0.00 O ATOM 96 CB ALA A 10 5.268 -0.150 6.147 1.00 0.00 C ATOM 0 H ALA A 10 6.554 -0.636 8.188 1.00 0.00 H new ATOM 0 HA ALA A 10 5.308 1.652 7.299 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.629 0.265 5.367 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.312 -0.054 5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.027 -1.203 6.291 1.00 0.00 H new ATOM 102 N TRP A 11 3.192 -0.500 8.563 1.00 0.00 N ATOM 103 CA TRP A 11 1.811 -0.672 9.003 1.00 0.00 C ATOM 104 C TRP A 11 1.313 0.571 9.730 1.00 0.00 C ATOM 105 O TRP A 11 0.128 0.900 9.674 1.00 0.00 O ATOM 106 CB TRP A 11 1.694 -1.894 9.915 1.00 0.00 C ATOM 107 CG TRP A 11 1.452 -3.172 9.170 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.272 -4.263 9.127 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.316 -3.488 8.358 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.713 -5.240 8.338 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.513 -4.789 7.855 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.849 -2.801 8.009 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.412 -5.413 7.022 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.766 -3.421 7.182 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.544 -4.717 6.697 1.00 0.00 C ATOM 0 H TRP A 11 3.824 -1.244 8.857 1.00 0.00 H new ATOM 0 HA TRP A 11 1.190 -0.826 8.120 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.609 -1.991 10.500 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.880 -1.734 10.622 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.220 -4.346 9.638 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.125 -6.153 8.144 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.030 -1.803 8.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.242 -6.411 6.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.669 -2.898 6.905 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.281 -5.175 6.054 1.00 0.00 H new ATOM 126 N GLU A 12 2.224 1.258 10.413 1.00 0.00 N ATOM 127 CA GLU A 12 1.874 2.465 11.152 1.00 0.00 C ATOM 128 C GLU A 12 1.230 3.499 10.232 1.00 0.00 C ATOM 129 O GLU A 12 0.589 4.443 10.693 1.00 0.00 O ATOM 130 CB GLU A 12 3.116 3.061 11.816 1.00 0.00 C ATOM 131 CG GLU A 12 3.811 2.108 12.774 1.00 0.00 C ATOM 132 CD GLU A 12 2.941 1.736 13.959 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.779 2.581 14.864 1.00 0.00 O ATOM 134 OE2 GLU A 12 2.423 0.600 13.982 1.00 0.00 O ATOM 0 H GLU A 12 3.209 0.999 10.470 1.00 0.00 H new ATOM 0 HA GLU A 12 1.154 2.192 11.923 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.822 3.363 11.042 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.831 3.963 12.357 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.095 1.202 12.238 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.732 2.567 13.134 1.00 0.00 H new ATOM 141 N TYR A 13 1.407 3.313 8.928 1.00 0.00 N ATOM 142 CA TYR A 13 0.847 4.230 7.943 1.00 0.00 C ATOM 143 C TYR A 13 -0.311 3.581 7.191 1.00 0.00 C ATOM 144 O TYR A 13 -0.690 4.026 6.107 1.00 0.00 O ATOM 145 CB TYR A 13 1.927 4.673 6.955 1.00 0.00 C ATOM 146 CG TYR A 13 3.200 5.146 7.620 1.00 0.00 C ATOM 147 CD1 TYR A 13 4.214 4.251 7.940 1.00 0.00 C ATOM 148 CD2 TYR A 13 3.388 6.487 7.929 1.00 0.00 C ATOM 149 CE1 TYR A 13 5.378 4.679 8.549 1.00 0.00 C ATOM 150 CE2 TYR A 13 4.549 6.924 8.536 1.00 0.00 C ATOM 151 CZ TYR A 13 5.541 6.017 8.845 1.00 0.00 C ATOM 152 OH TYR A 13 6.699 6.447 9.450 1.00 0.00 O ATOM 0 H TYR A 13 1.934 2.536 8.529 1.00 0.00 H new ATOM 0 HA TYR A 13 0.468 5.104 8.472 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.162 3.842 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.531 5.477 6.334 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.090 3.203 7.709 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.613 7.200 7.690 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.156 3.970 8.792 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.679 7.971 8.768 1.00 0.00 H new ATOM 0 HH TYR A 13 6.655 7.416 9.588 1.00 0.00 H new ATOM 162 N PHE A 14 -0.870 2.526 7.775 1.00 0.00 N ATOM 163 CA PHE A 14 -1.985 1.814 7.161 1.00 0.00 C ATOM 164 C PHE A 14 -2.865 1.163 8.224 1.00 0.00 C ATOM 165 O PHE A 14 -2.396 0.821 9.310 1.00 0.00 O ATOM 166 CB PHE A 14 -1.466 0.751 6.190 1.00 0.00 C ATOM 167 CG PHE A 14 -0.723 1.323 5.017 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.605 1.700 5.138 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.352 1.483 3.793 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.292 2.226 4.061 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.670 2.008 2.712 1.00 0.00 C ATOM 172 CZ PHE A 14 0.653 2.381 2.846 1.00 0.00 C ATOM 0 H PHE A 14 -0.569 2.145 8.672 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.586 2.537 6.609 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.809 0.068 6.728 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.307 0.162 5.825 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.109 1.581 6.086 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.387 1.194 3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.327 2.516 4.169 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.171 2.127 1.763 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.187 2.793 2.003 1.00 0.00 H new ATOM 182 N HIS A 15 -4.144 0.994 7.903 1.00 0.00 N ATOM 183 CA HIS A 15 -5.090 0.383 8.829 1.00 0.00 C ATOM 184 C HIS A 15 -6.007 -0.597 8.102 1.00 0.00 C ATOM 185 O HIS A 15 -6.606 -0.261 7.080 1.00 0.00 O ATOM 186 CB HIS A 15 -5.924 1.460 9.523 1.00 0.00 C ATOM 187 CG HIS A 15 -7.222 1.749 8.834 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.209 0.802 8.660 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.694 2.889 8.276 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.231 1.346 8.023 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.944 2.612 7.779 1.00 0.00 N ATOM 0 H HIS A 15 -4.549 1.272 7.009 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.522 -0.167 9.580 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.128 1.147 10.547 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.340 2.379 9.581 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.158 -0.167 8.974 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.183 3.839 8.230 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.145 0.841 7.749 1.00 0.00 H new ATOM 199 N LEU A 16 -6.110 -1.809 8.635 1.00 0.00 N ATOM 200 CA LEU A 16 -6.953 -2.839 8.037 1.00 0.00 C ATOM 201 C LEU A 16 -8.423 -2.438 8.091 1.00 0.00 C ATOM 202 O LEU A 16 -8.884 -1.864 9.078 1.00 0.00 O ATOM 203 CB LEU A 16 -6.749 -4.173 8.756 1.00 0.00 C ATOM 204 CG LEU A 16 -5.367 -4.811 8.610 1.00 0.00 C ATOM 205 CD1 LEU A 16 -5.244 -6.031 9.509 1.00 0.00 C ATOM 206 CD2 LEU A 16 -5.104 -5.186 7.159 1.00 0.00 C ATOM 0 H LEU A 16 -5.620 -2.103 9.480 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.664 -2.949 6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.948 -4.025 9.817 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.493 -4.879 8.388 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.617 -4.082 8.918 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.254 -6.471 9.391 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.388 -5.734 10.548 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.002 -6.764 9.233 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.116 -5.639 7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.859 -5.897 6.824 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.148 -4.291 6.538 1.00 0.00 H new ATOM 218 N ALA A 17 -9.155 -2.746 7.026 1.00 0.00 N ATOM 219 CA ALA A 17 -10.574 -2.422 6.954 1.00 0.00 C ATOM 220 C ALA A 17 -11.430 -3.603 7.396 1.00 0.00 C ATOM 221 O ALA A 17 -11.100 -4.765 7.157 1.00 0.00 O ATOM 222 CB ALA A 17 -10.947 -1.997 5.541 1.00 0.00 C ATOM 0 H ALA A 17 -8.788 -3.220 6.201 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.767 -1.593 7.634 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.010 -1.758 5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.367 -1.118 5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.732 -2.810 4.848 1.00 0.00 H new ATOM 228 N PRO A 18 -12.558 -3.303 8.058 1.00 0.00 N ATOM 229 CA PRO A 18 -13.485 -4.328 8.548 1.00 0.00 C ATOM 230 C PRO A 18 -14.222 -5.033 7.415 1.00 0.00 C ATOM 231 O PRO A 18 -14.376 -4.482 6.325 1.00 0.00 O ATOM 232 CB PRO A 18 -14.467 -3.533 9.412 1.00 0.00 C ATOM 233 CG PRO A 18 -14.423 -2.150 8.861 1.00 0.00 C ATOM 234 CD PRO A 18 -13.015 -1.941 8.379 1.00 0.00 C ATOM 0 HA PRO A 18 -12.967 -5.122 9.087 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.472 -3.950 9.354 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.174 -3.550 10.462 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.136 -2.032 8.045 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.687 -1.417 9.624 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -12.982 -1.290 7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.393 -1.479 9.145 1.00 0.00 H new ATOM 242 N ALA A 19 -14.675 -6.254 7.679 1.00 0.00 N ATOM 243 CA ALA A 19 -15.398 -7.033 6.681 1.00 0.00 C ATOM 244 C ALA A 19 -16.791 -6.460 6.442 1.00 0.00 C ATOM 245 O ALA A 19 -17.725 -6.740 7.192 1.00 0.00 O ATOM 246 CB ALA A 19 -15.491 -8.488 7.114 1.00 0.00 C ATOM 0 H ALA A 19 -14.554 -6.725 8.576 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.845 -6.979 5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -16.033 -9.058 6.360 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -14.488 -8.899 7.228 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -16.019 -8.551 8.066 1.00 0.00 H new ATOM 252 N ARG A 20 -16.922 -5.655 5.392 1.00 0.00 N ATOM 253 CA ARG A 20 -18.201 -5.041 5.055 1.00 0.00 C ATOM 254 C ARG A 20 -18.770 -5.640 3.772 1.00 0.00 C ATOM 255 O ARG A 20 -19.920 -6.079 3.737 1.00 0.00 O ATOM 256 CB ARG A 20 -18.038 -3.529 4.896 1.00 0.00 C ATOM 257 CG ARG A 20 -17.790 -2.801 6.207 1.00 0.00 C ATOM 258 CD ARG A 20 -17.438 -1.340 5.975 1.00 0.00 C ATOM 259 NE ARG A 20 -16.207 -1.189 5.203 1.00 0.00 N ATOM 260 CZ ARG A 20 -15.463 -0.089 5.213 1.00 0.00 C ATOM 261 NH1 ARG A 20 -15.822 0.951 5.953 1.00 0.00 N ATOM 262 NH2 ARG A 20 -14.357 -0.028 4.483 1.00 0.00 N ATOM 0 H ARG A 20 -16.158 -5.413 4.760 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.898 -5.241 5.869 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -17.208 -3.331 4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -18.935 -3.123 4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -18.679 -2.867 6.835 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -16.980 -3.290 6.748 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -18.257 -0.849 5.450 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.327 -0.837 6.936 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.902 -1.972 4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.671 0.907 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -15.249 1.795 5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.077 -0.826 3.913 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.786 0.817 4.491 1.00 0.00 H new ATOM 276 N ALA A 21 -17.958 -5.655 2.721 1.00 0.00 N ATOM 277 CA ALA A 21 -18.380 -6.201 1.437 1.00 0.00 C ATOM 278 C ALA A 21 -19.013 -7.578 1.607 1.00 0.00 C ATOM 279 O ALA A 21 -20.146 -7.807 1.186 1.00 0.00 O ATOM 280 CB ALA A 21 -17.199 -6.276 0.481 1.00 0.00 C ATOM 0 H ALA A 21 -17.004 -5.295 2.733 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.132 -5.533 1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -17.529 -6.686 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.792 -5.277 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -16.428 -6.920 0.905 1.00 0.00 H new ATOM 286 N GLY A 22 -18.273 -8.492 2.227 1.00 0.00 N ATOM 287 CA GLY A 22 -18.779 -9.835 2.442 1.00 0.00 C ATOM 288 C GLY A 22 -17.671 -10.841 2.680 1.00 0.00 C ATOM 289 O GLY A 22 -17.858 -11.825 3.396 1.00 0.00 O ATOM 0 H GLY A 22 -17.332 -8.326 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -19.454 -9.833 3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -19.365 -10.142 1.576 1.00 0.00 H new ATOM 293 N HIS A 23 -16.512 -10.596 2.076 1.00 0.00 N ATOM 294 CA HIS A 23 -15.368 -11.490 2.225 1.00 0.00 C ATOM 295 C HIS A 23 -14.676 -11.266 3.566 1.00 0.00 C ATOM 296 O HIS A 23 -14.735 -10.174 4.133 1.00 0.00 O ATOM 297 CB HIS A 23 -14.375 -11.276 1.083 1.00 0.00 C ATOM 298 CG HIS A 23 -14.913 -11.665 -0.260 1.00 0.00 C ATOM 299 ND1 HIS A 23 -15.978 -11.025 -0.858 1.00 0.00 N ATOM 300 CD2 HIS A 23 -14.526 -12.634 -1.121 1.00 0.00 C ATOM 301 CE1 HIS A 23 -16.224 -11.585 -2.029 1.00 0.00 C ATOM 302 NE2 HIS A 23 -15.356 -12.564 -2.213 1.00 0.00 N ATOM 0 H HIS A 23 -16.340 -9.787 1.479 1.00 0.00 H new ATOM 0 HA HIS A 23 -15.733 -12.517 2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -14.083 -10.226 1.058 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.472 -11.853 1.285 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.715 -13.333 -0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -17.002 -11.292 -2.718 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -15.310 -13.169 -3.033 1.00 0.00 H new ATOM 310 N HIS A 24 -14.020 -12.308 4.069 1.00 0.00 N ATOM 311 CA HIS A 24 -13.316 -12.225 5.344 1.00 0.00 C ATOM 312 C HIS A 24 -12.651 -10.862 5.509 1.00 0.00 C ATOM 313 O HIS A 24 -12.344 -10.171 4.537 1.00 0.00 O ATOM 314 CB HIS A 24 -12.268 -13.333 5.445 1.00 0.00 C ATOM 315 CG HIS A 24 -10.919 -12.929 4.936 1.00 0.00 C ATOM 316 ND1 HIS A 24 -9.806 -12.835 5.745 1.00 0.00 N ATOM 317 CD2 HIS A 24 -10.506 -12.595 3.691 1.00 0.00 C ATOM 318 CE1 HIS A 24 -8.768 -12.460 5.020 1.00 0.00 C ATOM 319 NE2 HIS A 24 -9.165 -12.308 3.770 1.00 0.00 N ATOM 0 H HIS A 24 -13.962 -13.219 3.613 1.00 0.00 H new ATOM 0 HA HIS A 24 -14.046 -12.353 6.143 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.177 -13.642 6.486 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.614 -14.201 4.884 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.117 -12.561 2.801 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.764 -12.304 5.387 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.572 -12.024 2.990 1.00 0.00 H new ATOM 327 N PRO A 25 -12.421 -10.464 6.770 1.00 0.00 N ATOM 328 CA PRO A 25 -11.790 -9.180 7.092 1.00 0.00 C ATOM 329 C PRO A 25 -10.314 -9.148 6.709 1.00 0.00 C ATOM 330 O PRO A 25 -9.729 -10.176 6.371 1.00 0.00 O ATOM 331 CB PRO A 25 -11.951 -9.077 8.611 1.00 0.00 C ATOM 332 CG PRO A 25 -12.058 -10.488 9.077 1.00 0.00 C ATOM 333 CD PRO A 25 -12.760 -11.236 7.977 1.00 0.00 C ATOM 0 HA PRO A 25 -12.244 -8.354 6.545 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.098 -8.573 9.066 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.839 -8.504 8.877 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.072 -10.911 9.269 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.618 -10.549 10.010 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.412 -12.266 7.906 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.837 -11.274 8.141 1.00 0.00 H new ATOM 341 N ASN A 26 -9.719 -7.961 6.765 1.00 0.00 N ATOM 342 CA ASN A 26 -8.311 -7.796 6.424 1.00 0.00 C ATOM 343 C ASN A 26 -8.104 -7.871 4.915 1.00 0.00 C ATOM 344 O ASN A 26 -7.072 -8.348 4.443 1.00 0.00 O ATOM 345 CB ASN A 26 -7.467 -8.866 7.120 1.00 0.00 C ATOM 346 CG ASN A 26 -6.010 -8.464 7.242 1.00 0.00 C ATOM 347 OD1 ASN A 26 -5.464 -7.794 6.365 1.00 0.00 O ATOM 348 ND2 ASN A 26 -5.372 -8.874 8.332 1.00 0.00 N ATOM 0 H ASN A 26 -10.190 -7.100 7.043 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.993 -6.812 6.768 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.873 -9.056 8.114 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.538 -9.800 6.563 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.390 -8.635 8.468 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.864 -9.428 9.033 1.00 0.00 H new ATOM 355 N GLN A 27 -9.092 -7.397 4.163 1.00 0.00 N ATOM 356 CA GLN A 27 -9.018 -7.410 2.707 1.00 0.00 C ATOM 357 C GLN A 27 -7.896 -6.505 2.210 1.00 0.00 C ATOM 358 O GLN A 27 -6.865 -6.981 1.737 1.00 0.00 O ATOM 359 CB GLN A 27 -10.352 -6.968 2.104 1.00 0.00 C ATOM 360 CG GLN A 27 -10.403 -7.084 0.589 1.00 0.00 C ATOM 361 CD GLN A 27 -11.821 -7.166 0.057 1.00 0.00 C ATOM 362 OE1 GLN A 27 -12.185 -8.124 -0.625 1.00 0.00 O ATOM 363 NE2 GLN A 27 -12.629 -6.159 0.367 1.00 0.00 N ATOM 0 H GLN A 27 -9.953 -6.999 4.538 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.804 -8.430 2.388 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.153 -7.570 2.533 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.544 -5.933 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.902 -6.224 0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.850 -7.970 0.277 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.285 -5.385 0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.594 -6.159 0.037 1.00 0.00 H new ATOM 372 N TYR A 28 -8.105 -5.198 2.321 1.00 0.00 N ATOM 373 CA TYR A 28 -7.112 -4.225 1.881 1.00 0.00 C ATOM 374 C TYR A 28 -6.664 -3.340 3.040 1.00 0.00 C ATOM 375 O TYR A 28 -7.340 -3.252 4.065 1.00 0.00 O ATOM 376 CB TYR A 28 -7.680 -3.359 0.755 1.00 0.00 C ATOM 377 CG TYR A 28 -7.440 -3.928 -0.626 1.00 0.00 C ATOM 378 CD1 TYR A 28 -7.634 -5.279 -0.886 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.021 -3.113 -1.670 1.00 0.00 C ATOM 380 CE1 TYR A 28 -7.415 -5.802 -2.145 1.00 0.00 C ATOM 381 CE2 TYR A 28 -6.800 -3.628 -2.933 1.00 0.00 C ATOM 382 CZ TYR A 28 -6.998 -4.973 -3.166 1.00 0.00 C ATOM 383 OH TYR A 28 -6.781 -5.490 -4.422 1.00 0.00 O ATOM 0 H TYR A 28 -8.953 -4.788 2.712 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.246 -4.772 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.752 -3.237 0.907 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.235 -2.366 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.962 -5.931 -0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.865 -2.059 -1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.569 -6.855 -2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.474 -2.981 -3.734 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.492 -4.774 -5.025 1.00 0.00 H new ATOM 393 N ALA A 29 -5.520 -2.687 2.870 1.00 0.00 N ATOM 394 CA ALA A 29 -4.981 -1.807 3.899 1.00 0.00 C ATOM 395 C ALA A 29 -5.245 -0.343 3.563 1.00 0.00 C ATOM 396 O ALA A 29 -4.942 0.117 2.462 1.00 0.00 O ATOM 397 CB ALA A 29 -3.490 -2.050 4.074 1.00 0.00 C ATOM 0 H ALA A 29 -4.948 -2.751 2.028 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.487 -2.034 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.101 -1.386 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.322 -3.086 4.369 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.976 -1.853 3.133 1.00 0.00 H new ATOM 403 N THR A 30 -5.812 0.386 4.520 1.00 0.00 N ATOM 404 CA THR A 30 -6.118 1.798 4.324 1.00 0.00 C ATOM 405 C THR A 30 -4.998 2.682 4.860 1.00 0.00 C ATOM 406 O THR A 30 -4.787 2.770 6.070 1.00 0.00 O ATOM 407 CB THR A 30 -7.439 2.187 5.015 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.451 1.218 4.718 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.900 3.564 4.562 1.00 0.00 C ATOM 0 H THR A 30 -6.068 0.022 5.438 1.00 0.00 H new ATOM 0 HA THR A 30 -6.218 1.954 3.250 1.00 0.00 H new ATOM 0 HB THR A 30 -7.267 2.214 6.091 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.593 1.180 3.749 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.834 3.818 5.063 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.140 4.304 4.815 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.056 3.559 3.483 1.00 0.00 H new ATOM 417 N CYS A 31 -4.282 3.338 3.952 1.00 0.00 N ATOM 418 CA CYS A 31 -3.183 4.217 4.332 1.00 0.00 C ATOM 419 C CYS A 31 -3.668 5.318 5.271 1.00 0.00 C ATOM 420 O CYS A 31 -4.663 5.989 4.995 1.00 0.00 O ATOM 421 CB CYS A 31 -2.544 4.836 3.088 1.00 0.00 C ATOM 422 SG CYS A 31 -0.925 5.613 3.394 1.00 0.00 S ATOM 0 H CYS A 31 -4.444 3.277 2.947 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.437 3.620 4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.426 4.062 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.223 5.584 2.678 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.435 5.169 4.513 1.00 0.00 H new ATOM 427 N ARG A 32 -2.957 5.499 6.379 1.00 0.00 N ATOM 428 CA ARG A 32 -3.315 6.519 7.358 1.00 0.00 C ATOM 429 C ARG A 32 -2.645 7.849 7.027 1.00 0.00 C ATOM 430 O ARG A 32 -2.806 8.834 7.749 1.00 0.00 O ATOM 431 CB ARG A 32 -2.913 6.069 8.764 1.00 0.00 C ATOM 432 CG ARG A 32 -3.592 4.783 9.209 1.00 0.00 C ATOM 433 CD ARG A 32 -2.732 4.014 10.200 1.00 0.00 C ATOM 434 NE ARG A 32 -3.514 3.049 10.969 1.00 0.00 N ATOM 435 CZ ARG A 32 -4.154 3.351 12.093 1.00 0.00 C ATOM 436 NH1 ARG A 32 -4.106 4.584 12.577 1.00 0.00 N ATOM 437 NH2 ARG A 32 -4.845 2.418 12.736 1.00 0.00 N ATOM 0 H ARG A 32 -2.130 4.953 6.621 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.396 6.658 7.323 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.832 5.930 8.797 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.154 6.861 9.473 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.554 5.017 9.665 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.795 4.158 8.340 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.939 3.493 9.664 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.249 4.715 10.881 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.572 2.091 10.624 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.576 5.304 12.086 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.599 4.812 13.440 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.885 1.468 12.367 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.336 2.651 13.599 1.00 0.00 H new ATOM 451 N LEU A 33 -1.893 7.871 5.932 1.00 0.00 N ATOM 452 CA LEU A 33 -1.198 9.080 5.506 1.00 0.00 C ATOM 453 C LEU A 33 -2.031 9.859 4.493 1.00 0.00 C ATOM 454 O LEU A 33 -2.195 11.074 4.611 1.00 0.00 O ATOM 455 CB LEU A 33 0.161 8.724 4.899 1.00 0.00 C ATOM 456 CG LEU A 33 1.258 8.337 5.890 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.498 7.855 5.153 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.597 9.513 6.795 1.00 0.00 C ATOM 0 H LEU A 33 -1.749 7.065 5.323 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.044 9.709 6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.020 7.897 4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.510 9.576 4.316 1.00 0.00 H new ATOM 0 HG LEU A 33 0.889 7.520 6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.268 7.584 5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.246 6.984 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.870 8.651 4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.380 9.220 7.494 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.946 10.349 6.189 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.708 9.813 7.350 1.00 0.00 H new ATOM 470 N CYS A 34 -2.558 9.152 3.499 1.00 0.00 N ATOM 471 CA CYS A 34 -3.377 9.775 2.467 1.00 0.00 C ATOM 472 C CYS A 34 -4.764 9.141 2.415 1.00 0.00 C ATOM 473 O CYS A 34 -5.763 9.824 2.194 1.00 0.00 O ATOM 474 CB CYS A 34 -2.696 9.650 1.102 1.00 0.00 C ATOM 475 SG CYS A 34 -2.467 7.933 0.540 1.00 0.00 S ATOM 0 H CYS A 34 -2.432 8.146 3.387 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.489 10.830 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.289 10.187 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.723 10.139 1.147 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.963 7.224 1.506 1.00 0.00 H new ATOM 480 N GLY A 35 -4.816 7.828 2.622 1.00 0.00 N ATOM 481 CA GLY A 35 -6.085 7.123 2.595 1.00 0.00 C ATOM 482 C GLY A 35 -6.251 6.276 1.349 1.00 0.00 C ATOM 483 O GLY A 35 -7.371 6.033 0.901 1.00 0.00 O ATOM 0 H GLY A 35 -4.003 7.241 2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.162 6.486 3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.900 7.845 2.651 1.00 0.00 H new ATOM 487 N ARG A 36 -5.133 5.826 0.788 1.00 0.00 N ATOM 488 CA ARG A 36 -5.160 5.004 -0.416 1.00 0.00 C ATOM 489 C ARG A 36 -5.282 3.525 -0.061 1.00 0.00 C ATOM 490 O ARG A 36 -4.643 3.048 0.877 1.00 0.00 O ATOM 491 CB ARG A 36 -3.898 5.238 -1.247 1.00 0.00 C ATOM 492 CG ARG A 36 -3.996 6.433 -2.181 1.00 0.00 C ATOM 493 CD ARG A 36 -4.686 6.066 -3.485 1.00 0.00 C ATOM 494 NE ARG A 36 -6.141 6.080 -3.357 1.00 0.00 N ATOM 495 CZ ARG A 36 -6.871 7.189 -3.397 1.00 0.00 C ATOM 496 NH1 ARG A 36 -6.285 8.367 -3.560 1.00 0.00 N ATOM 497 NH2 ARG A 36 -8.191 7.121 -3.273 1.00 0.00 N ATOM 0 H ARG A 36 -4.198 6.017 1.148 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.032 5.292 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.052 5.382 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.690 4.344 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.547 7.236 -1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.997 6.814 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.384 6.766 -4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.359 5.075 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.623 5.190 -3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.271 8.423 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.848 9.217 -3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.645 6.217 -3.147 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.751 7.973 -3.304 1.00 0.00 H new ATOM 511 N GLN A 37 -6.106 2.806 -0.816 1.00 0.00 N ATOM 512 CA GLN A 37 -6.312 1.382 -0.580 1.00 0.00 C ATOM 513 C GLN A 37 -5.155 0.564 -1.144 1.00 0.00 C ATOM 514 O GLN A 37 -4.921 0.552 -2.353 1.00 0.00 O ATOM 515 CB GLN A 37 -7.630 0.925 -1.208 1.00 0.00 C ATOM 516 CG GLN A 37 -8.830 1.748 -0.770 1.00 0.00 C ATOM 517 CD GLN A 37 -9.413 1.276 0.547 1.00 0.00 C ATOM 518 OE1 GLN A 37 -8.772 1.376 1.594 1.00 0.00 O ATOM 519 NE2 GLN A 37 -10.635 0.759 0.503 1.00 0.00 N ATOM 0 H GLN A 37 -6.642 3.186 -1.596 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.356 1.220 0.497 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.542 0.975 -2.293 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.803 -0.120 -0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.535 2.793 -0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.599 1.701 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.130 0.695 -0.387 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.079 0.426 1.359 1.00 0.00 H new ATOM 528 N VAL A 38 -4.434 -0.120 -0.261 1.00 0.00 N ATOM 529 CA VAL A 38 -3.302 -0.942 -0.671 1.00 0.00 C ATOM 530 C VAL A 38 -3.381 -2.334 -0.054 1.00 0.00 C ATOM 531 O VAL A 38 -3.482 -2.479 1.164 1.00 0.00 O ATOM 532 CB VAL A 38 -1.963 -0.291 -0.274 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.796 -1.159 -0.718 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.855 1.106 -0.864 1.00 0.00 C ATOM 0 H VAL A 38 -4.614 -0.121 0.743 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.349 -1.026 -1.757 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.928 -0.205 0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.141 -0.684 -0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.868 -2.137 -0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.823 -1.279 -1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.903 1.551 -0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.912 1.047 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.673 1.723 -0.491 1.00 0.00 H new ATOM 544 N SER A 39 -3.334 -3.355 -0.903 1.00 0.00 N ATOM 545 CA SER A 39 -3.404 -4.737 -0.442 1.00 0.00 C ATOM 546 C SER A 39 -2.006 -5.323 -0.269 1.00 0.00 C ATOM 547 O SER A 39 -1.023 -4.765 -0.756 1.00 0.00 O ATOM 548 CB SER A 39 -4.207 -5.586 -1.429 1.00 0.00 C ATOM 549 OG SER A 39 -3.685 -5.473 -2.741 1.00 0.00 O ATOM 0 H SER A 39 -3.248 -3.252 -1.914 1.00 0.00 H new ATOM 0 HA SER A 39 -3.905 -4.747 0.526 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.188 -6.630 -1.115 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.250 -5.270 -1.421 1.00 0.00 H new ATOM 0 HG SER A 39 -4.413 -5.274 -3.367 1.00 0.00 H new ATOM 555 N ARG A 40 -1.927 -6.451 0.429 1.00 0.00 N ATOM 556 CA ARG A 40 -0.650 -7.113 0.668 1.00 0.00 C ATOM 557 C ARG A 40 -0.673 -8.545 0.142 1.00 0.00 C ATOM 558 O ARG A 40 0.247 -8.978 -0.551 1.00 0.00 O ATOM 559 CB ARG A 40 -0.323 -7.113 2.163 1.00 0.00 C ATOM 560 CG ARG A 40 -1.377 -7.800 3.017 1.00 0.00 C ATOM 561 CD ARG A 40 -1.327 -7.317 4.458 1.00 0.00 C ATOM 562 NE ARG A 40 -2.305 -8.003 5.298 1.00 0.00 N ATOM 563 CZ ARG A 40 -2.123 -9.222 5.792 1.00 0.00 C ATOM 564 NH1 ARG A 40 -1.006 -9.887 5.530 1.00 0.00 N ATOM 565 NH2 ARG A 40 -3.060 -9.780 6.549 1.00 0.00 N ATOM 0 H ARG A 40 -2.732 -6.925 0.839 1.00 0.00 H new ATOM 0 HA ARG A 40 0.123 -6.560 0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.636 -7.608 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.208 -6.083 2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.366 -7.607 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.224 -8.879 2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.327 -7.478 4.860 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.513 -6.243 4.487 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.176 -7.519 5.517 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.284 -9.462 4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.869 -10.823 5.911 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.921 -9.272 6.752 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.919 -10.716 6.928 1.00 0.00 H new ATOM 579 N GLY A 41 -1.732 -9.277 0.477 1.00 0.00 N ATOM 580 CA GLY A 41 -1.855 -10.652 0.030 1.00 0.00 C ATOM 581 C GLY A 41 -0.892 -11.581 0.742 1.00 0.00 C ATOM 582 O GLY A 41 -0.292 -11.228 1.758 1.00 0.00 O ATOM 0 H GLY A 41 -2.506 -8.942 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.876 -10.995 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.674 -10.699 -1.044 1.00 0.00 H new ATOM 586 N PRO A 42 -0.734 -12.800 0.206 1.00 0.00 N ATOM 587 CA PRO A 42 0.161 -13.809 0.782 1.00 0.00 C ATOM 588 C PRO A 42 1.631 -13.439 0.618 1.00 0.00 C ATOM 589 O PRO A 42 1.961 -12.406 0.038 1.00 0.00 O ATOM 590 CB PRO A 42 -0.166 -15.072 -0.019 1.00 0.00 C ATOM 591 CG PRO A 42 -0.696 -14.570 -1.318 1.00 0.00 C ATOM 592 CD PRO A 42 -1.418 -13.289 -1.003 1.00 0.00 C ATOM 0 HA PRO A 42 0.014 -13.920 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.721 -15.689 -0.165 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.902 -15.689 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.112 -14.398 -2.029 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.370 -15.297 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.345 -12.574 -1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.479 -13.460 -0.823 1.00 0.00 H new ATOM 600 N GLY A 43 2.512 -14.293 1.133 1.00 0.00 N ATOM 601 CA GLY A 43 3.937 -14.038 1.033 1.00 0.00 C ATOM 602 C GLY A 43 4.282 -12.578 1.253 1.00 0.00 C ATOM 603 O GLY A 43 4.687 -11.882 0.322 1.00 0.00 O ATOM 0 H GLY A 43 2.264 -15.156 1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.464 -14.647 1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.290 -14.347 0.049 1.00 0.00 H new ATOM 607 N VAL A 44 4.121 -12.113 2.487 1.00 0.00 N ATOM 608 CA VAL A 44 4.418 -10.727 2.827 1.00 0.00 C ATOM 609 C VAL A 44 5.279 -10.640 4.082 1.00 0.00 C ATOM 610 O VAL A 44 5.407 -11.611 4.827 1.00 0.00 O ATOM 611 CB VAL A 44 3.128 -9.914 3.045 1.00 0.00 C ATOM 612 CG1 VAL A 44 2.357 -10.447 4.243 1.00 0.00 C ATOM 613 CG2 VAL A 44 3.452 -8.438 3.224 1.00 0.00 C ATOM 0 H VAL A 44 3.786 -12.676 3.269 1.00 0.00 H new ATOM 0 HA VAL A 44 4.967 -10.306 1.985 1.00 0.00 H new ATOM 0 HB VAL A 44 2.499 -10.020 2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.449 -9.860 4.382 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.092 -11.490 4.071 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.977 -10.373 5.137 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.529 -7.879 3.377 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.101 -8.310 4.090 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.958 -8.066 2.333 1.00 0.00 H new ATOM 623 N ASN A 45 5.868 -9.471 4.309 1.00 0.00 N ATOM 624 CA ASN A 45 6.718 -9.257 5.475 1.00 0.00 C ATOM 625 C ASN A 45 8.048 -9.987 5.319 1.00 0.00 C ATOM 626 O ASN A 45 8.569 -10.561 6.275 1.00 0.00 O ATOM 627 CB ASN A 45 6.008 -9.732 6.744 1.00 0.00 C ATOM 628 CG ASN A 45 6.429 -8.947 7.971 1.00 0.00 C ATOM 629 OD1 ASN A 45 7.475 -8.298 7.977 1.00 0.00 O ATOM 630 ND2 ASN A 45 5.614 -9.004 9.018 1.00 0.00 N ATOM 0 H ASN A 45 5.773 -8.657 3.701 1.00 0.00 H new ATOM 0 HA ASN A 45 6.918 -8.189 5.557 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.930 -9.640 6.610 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.221 -10.789 6.902 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.845 -8.497 9.872 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.757 -9.555 8.968 1.00 0.00 H new ATOM 637 N VAL A 46 8.593 -9.960 4.107 1.00 0.00 N ATOM 638 CA VAL A 46 9.864 -10.617 3.826 1.00 0.00 C ATOM 639 C VAL A 46 10.993 -9.601 3.699 1.00 0.00 C ATOM 640 O VAL A 46 12.099 -9.821 4.190 1.00 0.00 O ATOM 641 CB VAL A 46 9.791 -11.450 2.532 1.00 0.00 C ATOM 642 CG1 VAL A 46 11.131 -12.110 2.245 1.00 0.00 C ATOM 643 CG2 VAL A 46 8.685 -12.490 2.630 1.00 0.00 C ATOM 0 H VAL A 46 8.174 -9.490 3.304 1.00 0.00 H new ATOM 0 HA VAL A 46 10.069 -11.280 4.666 1.00 0.00 H new ATOM 0 HB VAL A 46 9.558 -10.782 1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.060 -12.694 1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 46 11.897 -11.343 2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 46 11.398 -12.767 3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.648 -13.069 1.707 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.885 -13.156 3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.728 -11.991 2.784 1.00 0.00 H new ATOM 653 N GLY A 47 10.705 -8.484 3.038 1.00 0.00 N ATOM 654 CA GLY A 47 11.706 -7.448 2.859 1.00 0.00 C ATOM 655 C GLY A 47 11.110 -6.055 2.888 1.00 0.00 C ATOM 656 O GLY A 47 11.238 -5.336 3.879 1.00 0.00 O ATOM 0 H GLY A 47 9.796 -8.278 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.458 -7.534 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 47 12.217 -7.601 1.909 1.00 0.00 H new ATOM 660 N THR A 48 10.457 -5.669 1.795 1.00 0.00 N ATOM 661 CA THR A 48 9.842 -4.352 1.698 1.00 0.00 C ATOM 662 C THR A 48 8.326 -4.460 1.581 1.00 0.00 C ATOM 663 O THR A 48 7.776 -4.466 0.479 1.00 0.00 O ATOM 664 CB THR A 48 10.383 -3.567 0.488 1.00 0.00 C ATOM 665 OG1 THR A 48 11.811 -3.478 0.561 1.00 0.00 O ATOM 666 CG2 THR A 48 9.784 -2.170 0.436 1.00 0.00 C ATOM 0 H THR A 48 10.341 -6.251 0.965 1.00 0.00 H new ATOM 0 HA THR A 48 10.096 -3.817 2.613 1.00 0.00 H new ATOM 0 HB THR A 48 10.098 -4.100 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.148 -2.979 -0.212 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.181 -1.636 -0.427 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.700 -2.242 0.350 1.00 0.00 H new ATOM 0 HG23 THR A 48 10.041 -1.630 1.347 1.00 0.00 H new ATOM 674 N THR A 49 7.653 -4.545 2.725 1.00 0.00 N ATOM 675 CA THR A 49 6.200 -4.654 2.751 1.00 0.00 C ATOM 676 C THR A 49 5.565 -3.795 1.664 1.00 0.00 C ATOM 677 O THR A 49 5.857 -2.605 1.550 1.00 0.00 O ATOM 678 CB THR A 49 5.630 -4.234 4.119 1.00 0.00 C ATOM 679 OG1 THR A 49 6.510 -4.656 5.167 1.00 0.00 O ATOM 680 CG2 THR A 49 4.249 -4.834 4.337 1.00 0.00 C ATOM 0 H THR A 49 8.092 -4.540 3.646 1.00 0.00 H new ATOM 0 HA THR A 49 5.958 -5.701 2.570 1.00 0.00 H new ATOM 0 HB THR A 49 5.543 -3.148 4.134 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.141 -4.384 6.033 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.867 -4.524 5.309 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.574 -4.487 3.554 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.315 -5.921 4.304 1.00 0.00 H new ATOM 688 N ALA A 50 4.695 -4.406 0.867 1.00 0.00 N ATOM 689 CA ALA A 50 4.016 -3.696 -0.210 1.00 0.00 C ATOM 690 C ALA A 50 3.684 -2.265 0.199 1.00 0.00 C ATOM 691 O ALA A 50 3.696 -1.353 -0.628 1.00 0.00 O ATOM 692 CB ALA A 50 2.751 -4.438 -0.616 1.00 0.00 C ATOM 0 H ALA A 50 4.444 -5.391 0.947 1.00 0.00 H new ATOM 0 HA ALA A 50 4.690 -3.654 -1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.254 -3.897 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.011 -5.440 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.081 -4.510 0.240 1.00 0.00 H new ATOM 698 N LEU A 51 3.387 -2.075 1.480 1.00 0.00 N ATOM 699 CA LEU A 51 3.051 -0.754 2.000 1.00 0.00 C ATOM 700 C LEU A 51 4.177 0.240 1.732 1.00 0.00 C ATOM 701 O LEU A 51 3.945 1.329 1.208 1.00 0.00 O ATOM 702 CB LEU A 51 2.771 -0.831 3.502 1.00 0.00 C ATOM 703 CG LEU A 51 1.796 -1.922 3.947 1.00 0.00 C ATOM 704 CD1 LEU A 51 1.806 -2.060 5.462 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.392 -1.619 3.446 1.00 0.00 C ATOM 0 H LEU A 51 3.372 -2.819 2.178 1.00 0.00 H new ATOM 0 HA LEU A 51 2.154 -0.407 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.718 -0.984 4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.381 0.133 3.829 1.00 0.00 H new ATOM 0 HG LEU A 51 2.117 -2.869 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.106 -2.841 5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.809 -2.324 5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.509 -1.114 5.915 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.288 -2.406 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.060 -0.662 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.397 -1.572 2.357 1.00 0.00 H new ATOM 717 N TRP A 52 5.396 -0.145 2.092 1.00 0.00 N ATOM 718 CA TRP A 52 6.559 0.712 1.888 1.00 0.00 C ATOM 719 C TRP A 52 6.585 1.265 0.467 1.00 0.00 C ATOM 720 O TRP A 52 6.698 2.474 0.263 1.00 0.00 O ATOM 721 CB TRP A 52 7.846 -0.065 2.169 1.00 0.00 C ATOM 722 CG TRP A 52 8.101 -0.283 3.630 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.927 -1.444 4.328 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.574 0.686 4.571 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.264 -1.254 5.647 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.665 0.044 5.821 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.933 2.034 4.479 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.097 0.705 6.968 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.361 2.688 5.618 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.441 2.024 6.849 1.00 0.00 C ATOM 0 H TRP A 52 5.605 -1.044 2.526 1.00 0.00 H new ATOM 0 HA TRP A 52 6.489 1.549 2.583 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.795 -1.032 1.668 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.689 0.474 1.737 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.576 -2.374 3.906 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.222 -1.964 6.378 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.877 2.555 3.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.158 0.195 7.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.639 3.730 5.558 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.781 2.564 7.721 1.00 0.00 H new ATOM 741 N LYS A 53 6.479 0.374 -0.513 1.00 0.00 N ATOM 742 CA LYS A 53 6.489 0.773 -1.915 1.00 0.00 C ATOM 743 C LYS A 53 5.619 2.006 -2.136 1.00 0.00 C ATOM 744 O LYS A 53 5.998 2.923 -2.865 1.00 0.00 O ATOM 745 CB LYS A 53 5.996 -0.377 -2.797 1.00 0.00 C ATOM 746 CG LYS A 53 7.107 -1.297 -3.273 1.00 0.00 C ATOM 747 CD LYS A 53 7.581 -2.219 -2.163 1.00 0.00 C ATOM 748 CE LYS A 53 8.290 -3.444 -2.721 1.00 0.00 C ATOM 749 NZ LYS A 53 7.339 -4.384 -3.377 1.00 0.00 N ATOM 0 H LYS A 53 6.385 -0.630 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 53 7.515 1.020 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.264 -0.963 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.481 0.036 -3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.752 -1.892 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.945 -0.701 -3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 53 8.256 -1.676 -1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.729 -2.533 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.045 -3.130 -3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.813 -3.960 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.784 -5.319 -3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.478 -4.466 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 7.090 -4.024 -4.320 1.00 0.00 H new ATOM 763 N HIS A 54 4.451 2.022 -1.501 1.00 0.00 N ATOM 764 CA HIS A 54 3.528 3.144 -1.626 1.00 0.00 C ATOM 765 C HIS A 54 4.067 4.375 -0.903 1.00 0.00 C ATOM 766 O HIS A 54 4.077 5.477 -1.454 1.00 0.00 O ATOM 767 CB HIS A 54 2.156 2.769 -1.065 1.00 0.00 C ATOM 768 CG HIS A 54 1.186 3.910 -1.041 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.590 4.416 -2.177 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.707 4.644 -0.009 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.211 5.412 -1.845 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.159 5.570 -0.535 1.00 0.00 N ATOM 0 H HIS A 54 4.122 1.271 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 54 3.426 3.382 -2.685 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.737 1.959 -1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.279 2.386 -0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.959 4.523 1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.807 5.998 -2.529 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.678 6.267 -0.001 1.00 0.00 H new ATOM 780 N LEU A 55 4.513 4.181 0.333 1.00 0.00 N ATOM 781 CA LEU A 55 5.053 5.275 1.132 1.00 0.00 C ATOM 782 C LEU A 55 6.210 5.958 0.409 1.00 0.00 C ATOM 783 O LEU A 55 6.287 7.186 0.358 1.00 0.00 O ATOM 784 CB LEU A 55 5.523 4.756 2.492 1.00 0.00 C ATOM 785 CG LEU A 55 4.437 4.182 3.402 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.048 3.265 4.450 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.649 5.302 4.065 1.00 0.00 C ATOM 0 H LEU A 55 4.511 3.276 0.804 1.00 0.00 H new ATOM 0 HA LEU A 55 4.260 6.007 1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.274 3.984 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.017 5.572 3.019 1.00 0.00 H new ATOM 0 HG LEU A 55 3.751 3.595 2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.260 2.866 5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.566 2.443 3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.757 3.828 5.057 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.880 4.874 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.322 5.916 4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.179 5.919 3.299 1.00 0.00 H new ATOM 799 N LYS A 56 7.107 5.155 -0.152 1.00 0.00 N ATOM 800 CA LYS A 56 8.259 5.680 -0.876 1.00 0.00 C ATOM 801 C LYS A 56 7.861 6.127 -2.279 1.00 0.00 C ATOM 802 O LYS A 56 8.650 6.752 -2.988 1.00 0.00 O ATOM 803 CB LYS A 56 9.361 4.622 -0.960 1.00 0.00 C ATOM 804 CG LYS A 56 9.714 4.004 0.382 1.00 0.00 C ATOM 805 CD LYS A 56 10.148 2.556 0.233 1.00 0.00 C ATOM 806 CE LYS A 56 11.655 2.441 0.061 1.00 0.00 C ATOM 807 NZ LYS A 56 12.053 1.108 -0.471 1.00 0.00 N ATOM 0 H LYS A 56 7.059 4.137 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 56 8.636 6.545 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.044 3.833 -1.642 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.255 5.074 -1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.514 4.578 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.852 4.060 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 56 9.837 1.990 1.111 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.648 2.112 -0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.004 3.221 -0.616 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.144 2.610 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.087 1.070 -0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.743 0.365 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 11.607 0.957 -1.398 1.00 0.00 H new ATOM 821 N SER A 57 6.634 5.804 -2.673 1.00 0.00 N ATOM 822 CA SER A 57 6.133 6.170 -3.993 1.00 0.00 C ATOM 823 C SER A 57 5.583 7.593 -3.989 1.00 0.00 C ATOM 824 O SER A 57 5.750 8.337 -4.955 1.00 0.00 O ATOM 825 CB SER A 57 5.044 5.192 -4.438 1.00 0.00 C ATOM 826 OG SER A 57 4.443 5.615 -5.650 1.00 0.00 O ATOM 0 H SER A 57 5.968 5.289 -2.097 1.00 0.00 H new ATOM 0 HA SER A 57 6.964 6.121 -4.696 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.474 4.199 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.284 5.111 -3.661 1.00 0.00 H new ATOM 0 HG SER A 57 3.752 4.973 -5.914 1.00 0.00 H new ATOM 832 N MET A 58 4.927 7.964 -2.895 1.00 0.00 N ATOM 833 CA MET A 58 4.353 9.299 -2.764 1.00 0.00 C ATOM 834 C MET A 58 4.787 9.951 -1.455 1.00 0.00 C ATOM 835 O MET A 58 4.991 11.164 -1.392 1.00 0.00 O ATOM 836 CB MET A 58 2.826 9.229 -2.831 1.00 0.00 C ATOM 837 CG MET A 58 2.194 8.565 -1.619 1.00 0.00 C ATOM 838 SD MET A 58 0.458 9.005 -1.412 1.00 0.00 S ATOM 839 CE MET A 58 -0.127 8.880 -3.100 1.00 0.00 C ATOM 0 H MET A 58 4.779 7.360 -2.086 1.00 0.00 H new ATOM 0 HA MET A 58 4.718 9.908 -3.591 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.428 10.239 -2.930 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.535 8.682 -3.728 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.281 7.483 -1.716 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.746 8.851 -0.724 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.213 8.787 -3.103 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.162 9.774 -3.652 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.313 8.003 -3.574 1.00 0.00 H new ATOM 849 N HIS A 59 4.925 9.139 -0.412 1.00 0.00 N ATOM 850 CA HIS A 59 5.335 9.638 0.896 1.00 0.00 C ATOM 851 C HIS A 59 6.848 9.539 1.066 1.00 0.00 C ATOM 852 O HIS A 59 7.353 9.461 2.186 1.00 0.00 O ATOM 853 CB HIS A 59 4.633 8.857 2.007 1.00 0.00 C ATOM 854 CG HIS A 59 3.139 8.920 1.932 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.417 10.052 2.246 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.230 7.984 1.574 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.128 9.809 2.086 1.00 0.00 C ATOM 858 NE2 HIS A 59 0.988 8.560 1.678 1.00 0.00 N ATOM 0 H HIS A 59 4.759 8.133 -0.447 1.00 0.00 H new ATOM 0 HA HIS A 59 5.048 10.687 0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.947 7.814 1.961 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.957 9.245 2.973 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.442 6.971 1.264 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.326 10.511 2.259 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.101 8.099 1.474 1.00 0.00 H new ATOM 866 N ARG A 60 7.565 9.541 -0.053 1.00 0.00 N ATOM 867 CA ARG A 60 9.020 9.449 -0.028 1.00 0.00 C ATOM 868 C ARG A 60 9.619 10.544 0.850 1.00 0.00 C ATOM 869 O ARG A 60 10.630 10.332 1.519 1.00 0.00 O ATOM 870 CB ARG A 60 9.584 9.553 -1.446 1.00 0.00 C ATOM 871 CG ARG A 60 11.097 9.687 -1.492 1.00 0.00 C ATOM 872 CD ARG A 60 11.644 9.357 -2.872 1.00 0.00 C ATOM 873 NE ARG A 60 11.956 7.937 -3.012 1.00 0.00 N ATOM 874 CZ ARG A 60 13.094 7.391 -2.597 1.00 0.00 C ATOM 875 NH1 ARG A 60 14.022 8.141 -2.020 1.00 0.00 N ATOM 876 NH2 ARG A 60 13.305 6.091 -2.760 1.00 0.00 N ATOM 0 H ARG A 60 7.162 9.605 -0.988 1.00 0.00 H new ATOM 0 HA ARG A 60 9.290 8.480 0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.289 8.669 -2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.136 10.413 -1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.382 10.703 -1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.545 9.022 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 60 10.915 9.644 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 60 12.543 9.945 -3.056 1.00 0.00 H new ATOM 0 HE ARG A 60 11.263 7.332 -3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 60 13.864 9.141 -1.893 1.00 0.00 H new ATOM 0 HH12 ARG A 60 14.894 7.719 -1.703 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.593 5.511 -3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.179 5.672 -2.441 1.00 0.00 H new ATOM 890 N GLU A 61 8.988 11.714 0.842 1.00 0.00 N ATOM 891 CA GLU A 61 9.460 12.841 1.637 1.00 0.00 C ATOM 892 C GLU A 61 9.150 12.632 3.116 1.00 0.00 C ATOM 893 O GLU A 61 9.961 12.958 3.982 1.00 0.00 O ATOM 894 CB GLU A 61 8.818 14.142 1.149 1.00 0.00 C ATOM 895 CG GLU A 61 9.404 14.658 -0.154 1.00 0.00 C ATOM 896 CD GLU A 61 8.829 16.001 -0.561 1.00 0.00 C ATOM 897 OE1 GLU A 61 8.912 16.950 0.247 1.00 0.00 O ATOM 898 OE2 GLU A 61 8.297 16.104 -1.685 1.00 0.00 O ATOM 0 H GLU A 61 8.149 11.906 0.294 1.00 0.00 H new ATOM 0 HA GLU A 61 10.541 12.910 1.517 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.748 13.982 1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.935 14.906 1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.486 14.746 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.217 13.932 -0.945 1.00 0.00 H new ATOM 905 N GLU A 62 7.971 12.086 3.396 1.00 0.00 N ATOM 906 CA GLU A 62 7.554 11.835 4.771 1.00 0.00 C ATOM 907 C GLU A 62 8.501 10.854 5.456 1.00 0.00 C ATOM 908 O GLU A 62 8.908 11.063 6.600 1.00 0.00 O ATOM 909 CB GLU A 62 6.125 11.287 4.801 1.00 0.00 C ATOM 910 CG GLU A 62 5.705 10.759 6.162 1.00 0.00 C ATOM 911 CD GLU A 62 5.151 11.845 7.064 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.330 12.654 6.582 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.537 11.887 8.250 1.00 0.00 O ATOM 0 H GLU A 62 7.288 11.809 2.690 1.00 0.00 H new ATOM 0 HA GLU A 62 7.585 12.781 5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.436 12.075 4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.036 10.486 4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.951 9.983 6.030 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.562 10.292 6.647 1.00 0.00 H new ATOM 920 N LEU A 63 8.848 9.784 4.750 1.00 0.00 N ATOM 921 CA LEU A 63 9.747 8.770 5.290 1.00 0.00 C ATOM 922 C LEU A 63 11.125 9.359 5.572 1.00 0.00 C ATOM 923 O LEU A 63 11.608 9.317 6.703 1.00 0.00 O ATOM 924 CB LEU A 63 9.870 7.598 4.314 1.00 0.00 C ATOM 925 CG LEU A 63 8.561 6.915 3.915 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.818 5.834 2.878 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.871 6.331 5.139 1.00 0.00 C ATOM 0 H LEU A 63 8.521 9.596 3.802 1.00 0.00 H new ATOM 0 HA LEU A 63 9.327 8.410 6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.360 7.955 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.526 6.849 4.758 1.00 0.00 H new ATOM 0 HG LEU A 63 7.902 7.663 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.875 5.359 2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.268 6.280 1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.495 5.086 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.941 5.849 4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.525 5.596 5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.652 7.129 5.849 1.00 0.00 H new ATOM 939 N GLU A 64 11.752 9.909 4.536 1.00 0.00 N ATOM 940 CA GLU A 64 13.074 10.508 4.675 1.00 0.00 C ATOM 941 C GLU A 64 13.092 11.532 5.805 1.00 0.00 C ATOM 942 O GLU A 64 14.030 11.581 6.600 1.00 0.00 O ATOM 943 CB GLU A 64 13.497 11.172 3.363 1.00 0.00 C ATOM 944 CG GLU A 64 13.721 10.188 2.227 1.00 0.00 C ATOM 945 CD GLU A 64 14.297 10.848 0.989 1.00 0.00 C ATOM 946 OE1 GLU A 64 14.075 12.063 0.807 1.00 0.00 O ATOM 947 OE2 GLU A 64 14.970 10.149 0.203 1.00 0.00 O ATOM 0 H GLU A 64 11.366 9.952 3.593 1.00 0.00 H new ATOM 0 HA GLU A 64 13.781 9.714 4.917 1.00 0.00 H new ATOM 0 HB2 GLU A 64 12.732 11.889 3.066 1.00 0.00 H new ATOM 0 HB3 GLU A 64 14.415 11.736 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 64 14.396 9.400 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.775 9.711 1.973 1.00 0.00 H new ATOM 954 N LYS A 65 12.047 12.351 5.871 1.00 0.00 N ATOM 955 CA LYS A 65 11.940 13.375 6.903 1.00 0.00 C ATOM 956 C LYS A 65 12.126 12.770 8.291 1.00 0.00 C ATOM 957 O LYS A 65 12.959 13.229 9.072 1.00 0.00 O ATOM 958 CB LYS A 65 10.581 14.074 6.818 1.00 0.00 C ATOM 959 CG LYS A 65 10.459 15.025 5.640 1.00 0.00 C ATOM 960 CD LYS A 65 10.916 16.427 6.006 1.00 0.00 C ATOM 961 CE LYS A 65 9.854 17.169 6.803 1.00 0.00 C ATOM 962 NZ LYS A 65 9.950 18.644 6.618 1.00 0.00 N ATOM 0 H LYS A 65 11.262 12.325 5.221 1.00 0.00 H new ATOM 0 HA LYS A 65 12.730 14.107 6.736 1.00 0.00 H new ATOM 0 HB2 LYS A 65 9.797 13.319 6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 65 10.408 14.628 7.741 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.056 14.653 4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 65 9.423 15.056 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.836 16.371 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 65 11.147 16.984 5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.865 16.828 6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.960 16.928 7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.209 19.113 7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.884 18.974 6.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.824 18.877 5.612 1.00 0.00 H new ATOM 976 N SER A 66 11.346 11.736 8.590 1.00 0.00 N ATOM 977 CA SER A 66 11.424 11.070 9.885 1.00 0.00 C ATOM 978 C SER A 66 12.670 10.194 9.971 1.00 0.00 C ATOM 979 O SER A 66 13.243 9.808 8.954 1.00 0.00 O ATOM 980 CB SER A 66 10.173 10.221 10.122 1.00 0.00 C ATOM 981 OG SER A 66 9.065 11.032 10.471 1.00 0.00 O ATOM 0 H SER A 66 10.653 11.342 7.954 1.00 0.00 H new ATOM 0 HA SER A 66 11.486 11.837 10.657 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.941 9.651 9.223 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.364 9.500 10.917 1.00 0.00 H new ATOM 0 HG SER A 66 8.278 10.466 10.615 1.00 0.00 H new ATOM 987 N GLY A 67 13.085 9.885 11.196 1.00 0.00 N ATOM 988 CA GLY A 67 14.260 9.057 11.395 1.00 0.00 C ATOM 989 C GLY A 67 14.411 7.997 10.322 1.00 0.00 C ATOM 990 O GLY A 67 15.512 7.759 9.824 1.00 0.00 O ATOM 0 H GLY A 67 12.628 10.194 12.054 1.00 0.00 H new ATOM 0 HA2 GLY A 67 15.148 9.689 11.405 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.200 8.576 12.371 1.00 0.00 H new ATOM 994 N HIS A 68 13.302 7.357 9.965 1.00 0.00 N ATOM 995 CA HIS A 68 13.315 6.314 8.945 1.00 0.00 C ATOM 996 C HIS A 68 13.918 6.835 7.644 1.00 0.00 C ATOM 997 O HIS A 68 13.255 7.530 6.875 1.00 0.00 O ATOM 998 CB HIS A 68 11.898 5.799 8.693 1.00 0.00 C ATOM 999 CG HIS A 68 11.085 5.648 9.942 1.00 0.00 C ATOM 1000 ND1 HIS A 68 10.977 4.457 10.630 1.00 0.00 N ATOM 1001 CD2 HIS A 68 10.340 6.546 10.628 1.00 0.00 C ATOM 1002 CE1 HIS A 68 10.199 4.629 11.684 1.00 0.00 C ATOM 1003 NE2 HIS A 68 9.800 5.888 11.706 1.00 0.00 N ATOM 0 H HIS A 68 12.383 7.542 10.367 1.00 0.00 H new ATOM 0 HA HIS A 68 13.932 5.493 9.309 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.386 6.484 8.017 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.955 4.835 8.188 1.00 0.00 H new ATOM 0 HD2 HIS A 68 10.197 7.586 10.375 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.934 3.870 12.405 1.00 0.00 H new ATOM 0 HE2 HIS A 68 9.190 6.304 12.409 1.00 0.00 H new ATOM 1011 N GLY A 69 15.182 6.496 7.405 1.00 0.00 N ATOM 1012 CA GLY A 69 15.853 6.938 6.197 1.00 0.00 C ATOM 1013 C GLY A 69 16.326 5.781 5.340 1.00 0.00 C ATOM 1014 O GLY A 69 16.963 4.853 5.836 1.00 0.00 O ATOM 0 H GLY A 69 15.753 5.923 8.027 1.00 0.00 H new ATOM 0 HA2 GLY A 69 15.174 7.563 5.616 1.00 0.00 H new ATOM 0 HA3 GLY A 69 16.707 7.560 6.466 1.00 0.00 H new ATOM 1018 N GLN A 70 16.013 5.837 4.049 1.00 0.00 N ATOM 1019 CA GLN A 70 16.409 4.784 3.122 1.00 0.00 C ATOM 1020 C GLN A 70 16.378 3.419 3.802 1.00 0.00 C ATOM 1021 O GLN A 70 17.276 2.599 3.611 1.00 0.00 O ATOM 1022 CB GLN A 70 17.809 5.060 2.570 1.00 0.00 C ATOM 1023 CG GLN A 70 18.893 5.060 3.636 1.00 0.00 C ATOM 1024 CD GLN A 70 20.282 5.244 3.055 1.00 0.00 C ATOM 1025 OE1 GLN A 70 20.527 4.930 1.890 1.00 0.00 O ATOM 1026 NE2 GLN A 70 21.200 5.756 3.867 1.00 0.00 N ATOM 0 H GLN A 70 15.487 6.600 3.622 1.00 0.00 H new ATOM 0 HA GLN A 70 15.696 4.775 2.297 1.00 0.00 H new ATOM 0 HB2 GLN A 70 18.049 4.308 1.819 1.00 0.00 H new ATOM 0 HB3 GLN A 70 17.808 6.026 2.065 1.00 0.00 H new ATOM 0 HG2 GLN A 70 18.694 5.858 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 70 18.855 4.121 4.187 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.953 6.002 4.826 1.00 0.00 H new ATOM 0 HE22 GLN A 70 22.152 5.903 3.532 1.00 0.00 H new ATOM 1035 N SER A 71 15.340 3.183 4.598 1.00 0.00 N ATOM 1036 CA SER A 71 15.194 1.919 5.310 1.00 0.00 C ATOM 1037 C SER A 71 15.438 0.738 4.376 1.00 0.00 C ATOM 1038 O SER A 71 14.541 0.308 3.653 1.00 0.00 O ATOM 1039 CB SER A 71 13.798 1.816 5.928 1.00 0.00 C ATOM 1040 OG SER A 71 13.648 2.726 7.004 1.00 0.00 O ATOM 0 H SER A 71 14.588 3.851 4.766 1.00 0.00 H new ATOM 0 HA SER A 71 15.939 1.890 6.105 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.044 2.020 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.627 0.799 6.281 1.00 0.00 H new ATOM 0 HG SER A 71 12.747 2.642 7.381 1.00 0.00 H new