USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 19 TYR OH : rot -59:sc= 0.779 USER MOD Set 1.2: A 42 MET CE :methyl -165:sc= -0.203 (180deg=-0.749) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -3.88! USER MOD Single : A 17 SER OG : rot 87:sc= 0.135 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 134:sc= -1.77 (180deg=-3.87!) USER MOD Single : A 27 HIS : no HD1:sc=-0.00486 X(o=-0.0049,f=-0.0049) USER MOD Single : A 31 SER OG : rot 90:sc= 0.00256 USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.0871 (180deg=-0.606) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.149) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.143 F(o=-0.89,f=-0.14) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.992 F(o=-1.6,f=-0.99) USER MOD Single : A 46 THR OG1 : rot -140:sc= 0.101 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.248 F(o=-4.3!,f=-0.25) USER MOD Single : A 54 TYR OH : rot -110:sc= 1.1 USER MOD Single : A 56 LYS NZ :NH3+ -168:sc=-0.00266 (180deg=-0.204) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.712 0.384 -0.887 1.00 0.00 N ATOM 86 CA PRO A 8 0.520 1.450 0.143 1.00 0.00 C ATOM 87 C PRO A 8 0.011 2.769 -0.488 1.00 0.00 C ATOM 88 O PRO A 8 -0.278 2.789 -1.666 1.00 0.00 O ATOM 89 CB PRO A 8 1.911 1.551 0.784 1.00 0.00 C ATOM 90 CG PRO A 8 2.831 1.351 -0.436 1.00 0.00 C ATOM 91 CD PRO A 8 2.169 0.169 -1.159 1.00 0.00 C ATOM 0 HA PRO A 8 -0.249 1.227 0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.072 2.516 1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.068 0.786 1.545 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.871 2.241 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.855 1.124 -0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.386 0.176 -2.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.516 -0.788 -0.770 1.00 0.00 H new ATOM 99 N PRO A 9 -0.097 3.821 0.305 1.00 0.00 N ATOM 100 CA PRO A 9 -0.174 5.248 -0.139 1.00 0.00 C ATOM 101 C PRO A 9 0.403 5.649 -1.518 1.00 0.00 C ATOM 102 O PRO A 9 1.039 4.873 -2.204 1.00 0.00 O ATOM 103 CB PRO A 9 0.477 6.015 1.047 1.00 0.00 C ATOM 104 CG PRO A 9 0.801 4.933 2.121 1.00 0.00 C ATOM 105 CD PRO A 9 -0.153 3.786 1.789 1.00 0.00 C ATOM 0 HA PRO A 9 -1.215 5.497 -0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.381 6.534 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.201 6.770 1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.842 4.615 2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.636 5.310 3.130 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.185 2.833 2.196 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.159 3.957 2.172 1.00 0.00 H new ATOM 113 N SER A 10 0.162 6.891 -1.867 1.00 0.00 N ATOM 114 CA SER A 10 0.639 7.451 -3.174 1.00 0.00 C ATOM 115 C SER A 10 1.810 8.433 -3.035 1.00 0.00 C ATOM 116 O SER A 10 2.809 8.289 -3.713 1.00 0.00 O ATOM 117 CB SER A 10 -0.557 8.155 -3.840 1.00 0.00 C ATOM 118 OG SER A 10 -0.060 8.633 -5.083 1.00 0.00 O ATOM 0 H SER A 10 -0.356 7.554 -1.290 1.00 0.00 H new ATOM 0 HA SER A 10 1.017 6.626 -3.777 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.388 7.466 -3.987 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.927 8.973 -3.222 1.00 0.00 H new ATOM 0 HG SER A 10 -0.777 9.095 -5.566 1.00 0.00 H new ATOM 124 N ALA A 11 1.623 9.384 -2.153 1.00 0.00 N ATOM 125 CA ALA A 11 2.592 10.483 -1.820 1.00 0.00 C ATOM 126 C ALA A 11 1.681 11.608 -1.337 1.00 0.00 C ATOM 127 O ALA A 11 1.927 12.293 -0.363 1.00 0.00 O ATOM 128 CB ALA A 11 3.336 10.979 -3.045 1.00 0.00 C ATOM 0 H ALA A 11 0.764 9.446 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 11 3.345 10.150 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.025 11.773 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.896 10.156 -3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.622 11.365 -3.773 1.00 0.00 H new ATOM 134 N PHE A 12 0.619 11.744 -2.084 1.00 0.00 N ATOM 135 CA PHE A 12 -0.415 12.761 -1.808 1.00 0.00 C ATOM 136 C PHE A 12 -1.096 12.319 -0.550 1.00 0.00 C ATOM 137 O PHE A 12 -1.465 13.149 0.242 1.00 0.00 O ATOM 138 CB PHE A 12 -1.329 12.795 -3.057 1.00 0.00 C ATOM 139 CG PHE A 12 -2.858 12.734 -2.977 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.622 13.255 -1.949 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.500 12.141 -4.047 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.992 13.180 -1.996 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.871 12.070 -4.091 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.624 12.589 -3.065 1.00 0.00 C ATOM 0 H PHE A 12 0.427 11.166 -2.902 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.051 13.776 -1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.084 13.711 -3.594 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.019 11.963 -3.689 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.138 13.723 -1.105 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.918 11.729 -4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.579 13.589 -1.186 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.359 11.605 -4.935 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.702 12.533 -3.098 1.00 0.00 H new ATOM 154 N PHE A 13 -1.238 11.033 -0.387 1.00 0.00 N ATOM 155 CA PHE A 13 -1.907 10.499 0.838 1.00 0.00 C ATOM 156 C PHE A 13 -1.435 11.254 2.105 1.00 0.00 C ATOM 157 O PHE A 13 -2.241 11.690 2.904 1.00 0.00 O ATOM 158 CB PHE A 13 -1.588 9.000 0.953 1.00 0.00 C ATOM 159 CG PHE A 13 -2.571 8.391 1.969 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.407 8.580 3.332 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.654 7.656 1.522 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.311 8.045 4.224 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.558 7.121 2.412 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.387 7.315 3.767 1.00 0.00 C ATOM 0 H PHE A 13 -0.920 10.325 -1.049 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.984 10.645 0.756 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.688 8.512 -0.016 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.559 8.852 1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.566 9.150 3.697 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.792 7.500 0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.176 8.198 5.284 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.400 6.550 2.050 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.094 6.896 4.468 1.00 0.00 H new ATOM 174 N LEU A 14 -0.136 11.399 2.236 1.00 0.00 N ATOM 175 CA LEU A 14 0.439 12.106 3.421 1.00 0.00 C ATOM 176 C LEU A 14 -0.157 13.528 3.480 1.00 0.00 C ATOM 177 O LEU A 14 -0.817 13.923 4.421 1.00 0.00 O ATOM 178 CB LEU A 14 2.003 12.189 3.289 1.00 0.00 C ATOM 179 CG LEU A 14 2.822 10.835 3.149 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.390 9.688 4.093 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.930 10.303 1.701 1.00 0.00 C ATOM 0 H LEU A 14 0.553 11.055 1.567 1.00 0.00 H new ATOM 0 HA LEU A 14 0.195 11.561 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.231 12.806 2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.382 12.718 4.163 1.00 0.00 H new ATOM 0 HG LEU A 14 3.812 11.153 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.015 8.813 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.503 10.007 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.347 9.434 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.504 9.377 1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.931 10.113 1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.431 11.044 1.078 1.00 0.00 H new ATOM 193 N PHE A 15 0.112 14.256 2.434 1.00 0.00 N ATOM 194 CA PHE A 15 -0.379 15.658 2.293 1.00 0.00 C ATOM 195 C PHE A 15 -1.904 15.743 2.606 1.00 0.00 C ATOM 196 O PHE A 15 -2.350 16.581 3.367 1.00 0.00 O ATOM 197 CB PHE A 15 0.075 16.033 0.850 1.00 0.00 C ATOM 198 CG PHE A 15 -0.805 17.001 0.059 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.673 18.380 0.160 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.726 16.455 -0.815 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.471 19.189 -0.624 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.512 17.267 -1.587 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.384 18.628 -1.494 1.00 0.00 C ATOM 0 H PHE A 15 0.669 13.928 1.645 1.00 0.00 H new ATOM 0 HA PHE A 15 0.023 16.382 3.002 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.074 16.463 0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.161 15.111 0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.044 18.813 0.842 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.826 15.382 -0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.381 20.263 -0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.231 16.836 -2.268 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.003 19.267 -2.107 1.00 0.00 H new ATOM 213 N CYS A 16 -2.673 14.866 2.016 1.00 0.00 N ATOM 214 CA CYS A 16 -4.153 14.815 2.230 1.00 0.00 C ATOM 215 C CYS A 16 -4.479 14.873 3.705 1.00 0.00 C ATOM 216 O CYS A 16 -5.183 15.754 4.157 1.00 0.00 O ATOM 217 CB CYS A 16 -4.781 13.506 1.695 1.00 0.00 C ATOM 218 SG CYS A 16 -6.502 13.252 2.215 1.00 0.00 S ATOM 0 H CYS A 16 -2.324 14.157 1.371 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.560 15.671 1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.738 13.512 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.181 12.661 2.033 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.945 12.135 1.719 1.00 0.00 H new ATOM 223 N SER A 17 -3.931 13.904 4.395 1.00 0.00 N ATOM 224 CA SER A 17 -4.146 13.803 5.857 1.00 0.00 C ATOM 225 C SER A 17 -3.949 15.153 6.541 1.00 0.00 C ATOM 226 O SER A 17 -4.827 15.642 7.226 1.00 0.00 O ATOM 227 CB SER A 17 -3.164 12.796 6.440 1.00 0.00 C ATOM 228 OG SER A 17 -3.490 11.571 5.795 1.00 0.00 O ATOM 0 H SER A 17 -3.339 13.175 3.997 1.00 0.00 H new ATOM 0 HA SER A 17 -5.172 13.478 6.031 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.132 13.087 6.243 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.271 12.717 7.522 1.00 0.00 H new ATOM 0 HG SER A 17 -3.002 11.508 4.947 1.00 0.00 H new ATOM 234 N GLU A 18 -2.780 15.686 6.293 1.00 0.00 N ATOM 235 CA GLU A 18 -2.342 16.999 6.840 1.00 0.00 C ATOM 236 C GLU A 18 -3.484 18.013 6.927 1.00 0.00 C ATOM 237 O GLU A 18 -3.670 18.631 7.958 1.00 0.00 O ATOM 238 CB GLU A 18 -1.220 17.527 5.945 1.00 0.00 C ATOM 239 CG GLU A 18 -0.549 18.778 6.561 1.00 0.00 C ATOM 240 CD GLU A 18 0.586 19.327 5.660 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.796 18.800 4.578 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.195 20.276 6.129 1.00 0.00 O ATOM 0 H GLU A 18 -2.079 15.237 5.703 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.992 16.855 7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.473 16.747 5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.622 17.774 4.962 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.299 19.554 6.714 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.145 18.528 7.542 1.00 0.00 H new ATOM 249 N TYR A 19 -4.212 18.151 5.842 1.00 0.00 N ATOM 250 CA TYR A 19 -5.345 19.132 5.855 1.00 0.00 C ATOM 251 C TYR A 19 -6.647 18.589 5.256 1.00 0.00 C ATOM 252 O TYR A 19 -7.363 19.282 4.556 1.00 0.00 O ATOM 253 CB TYR A 19 -4.862 20.399 5.106 1.00 0.00 C ATOM 254 CG TYR A 19 -4.779 20.236 3.578 1.00 0.00 C ATOM 255 CD1 TYR A 19 -4.069 19.223 2.963 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.443 21.152 2.796 1.00 0.00 C ATOM 257 CE1 TYR A 19 -4.035 19.142 1.587 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.414 21.080 1.426 1.00 0.00 C ATOM 259 CZ TYR A 19 -4.709 20.074 0.810 1.00 0.00 C ATOM 260 OH TYR A 19 -4.687 20.016 -0.565 1.00 0.00 O ATOM 0 H TYR A 19 -4.076 17.641 4.969 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.601 19.356 6.891 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.538 21.223 5.336 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.879 20.678 5.484 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.541 18.495 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.000 21.946 3.271 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.480 18.348 1.110 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.944 21.812 0.834 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.761 20.076 -0.880 1.00 0.00 H new ATOM 270 N ARG A 20 -6.930 17.352 5.565 1.00 0.00 N ATOM 271 CA ARG A 20 -8.175 16.720 5.041 1.00 0.00 C ATOM 272 C ARG A 20 -9.393 17.407 5.704 1.00 0.00 C ATOM 273 O ARG A 20 -10.302 17.807 5.003 1.00 0.00 O ATOM 274 CB ARG A 20 -8.102 15.183 5.347 1.00 0.00 C ATOM 275 CG ARG A 20 -9.505 14.540 5.315 1.00 0.00 C ATOM 276 CD ARG A 20 -9.382 13.038 5.591 1.00 0.00 C ATOM 277 NE ARG A 20 -10.763 12.488 5.723 1.00 0.00 N ATOM 278 CZ ARG A 20 -11.242 11.662 4.831 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.599 10.563 4.552 1.00 0.00 N ATOM 280 NH2 ARG A 20 -12.364 11.977 4.245 1.00 0.00 N ATOM 0 H ARG A 20 -6.354 16.753 6.156 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.279 16.844 3.963 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.458 14.694 4.616 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.649 15.026 6.326 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.148 15.007 6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.971 14.706 4.344 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.848 12.542 4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.811 12.862 6.503 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.340 12.760 6.519 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.724 10.349 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.971 9.917 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.840 12.846 4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.766 11.354 3.544 1.00 0.00 H new ATOM 294 N PRO A 21 -9.410 17.556 7.013 1.00 0.00 N ATOM 295 CA PRO A 21 -10.563 18.170 7.731 1.00 0.00 C ATOM 296 C PRO A 21 -10.799 19.613 7.256 1.00 0.00 C ATOM 297 O PRO A 21 -11.921 20.059 7.135 1.00 0.00 O ATOM 298 CB PRO A 21 -10.183 18.073 9.219 1.00 0.00 C ATOM 299 CG PRO A 21 -9.180 16.896 9.241 1.00 0.00 C ATOM 300 CD PRO A 21 -8.351 17.160 7.986 1.00 0.00 C ATOM 0 HA PRO A 21 -11.509 17.664 7.539 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.731 18.996 9.582 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.052 17.875 9.846 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.567 16.899 10.143 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.684 15.930 9.201 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.616 17.951 8.138 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.804 16.275 7.661 1.00 0.00 H new ATOM 308 N LYS A 22 -9.716 20.297 6.997 1.00 0.00 N ATOM 309 CA LYS A 22 -9.794 21.716 6.531 1.00 0.00 C ATOM 310 C LYS A 22 -10.530 21.909 5.187 1.00 0.00 C ATOM 311 O LYS A 22 -11.231 22.892 5.026 1.00 0.00 O ATOM 312 CB LYS A 22 -8.356 22.276 6.414 1.00 0.00 C ATOM 313 CG LYS A 22 -8.421 23.823 6.537 1.00 0.00 C ATOM 314 CD LYS A 22 -7.019 24.459 6.423 1.00 0.00 C ATOM 315 CE LYS A 22 -6.526 24.401 4.969 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.178 25.026 4.863 1.00 0.00 N ATOM 0 H LYS A 22 -8.769 19.930 7.089 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.384 22.256 7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.722 21.860 7.197 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.914 21.990 5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.068 24.224 5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.868 24.095 7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.053 25.494 6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.319 23.933 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.483 23.365 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.229 24.920 4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.852 24.983 3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.231 26.019 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.509 24.513 5.472 1.00 0.00 H new ATOM 330 N ILE A 23 -10.394 20.987 4.258 1.00 0.00 N ATOM 331 CA ILE A 23 -11.093 21.181 2.949 1.00 0.00 C ATOM 332 C ILE A 23 -12.506 20.697 3.128 1.00 0.00 C ATOM 333 O ILE A 23 -13.443 21.268 2.619 1.00 0.00 O ATOM 334 CB ILE A 23 -10.378 20.379 1.816 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.958 18.951 2.276 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.158 21.205 1.352 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.480 18.123 1.079 1.00 0.00 C ATOM 0 H ILE A 23 -9.845 20.132 4.347 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.077 22.231 2.657 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.070 20.227 0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.163 19.020 3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.801 18.454 2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.636 20.669 0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.494 22.172 0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.481 21.358 2.193 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.190 17.128 1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.286 18.038 0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.623 18.613 0.617 1.00 0.00 H new ATOM 349 N LYS A 24 -12.597 19.635 3.867 1.00 0.00 N ATOM 350 CA LYS A 24 -13.885 18.989 4.185 1.00 0.00 C ATOM 351 C LYS A 24 -14.804 20.043 4.837 1.00 0.00 C ATOM 352 O LYS A 24 -15.995 20.086 4.601 1.00 0.00 O ATOM 353 CB LYS A 24 -13.528 17.856 5.107 1.00 0.00 C ATOM 354 CG LYS A 24 -14.801 17.049 5.453 1.00 0.00 C ATOM 355 CD LYS A 24 -14.482 15.899 6.426 1.00 0.00 C ATOM 356 CE LYS A 24 -13.513 14.890 5.788 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.324 13.744 6.720 1.00 0.00 N ATOM 0 H LYS A 24 -11.789 19.170 4.281 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.427 18.602 3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.791 17.207 4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.073 18.245 6.018 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.544 17.710 5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.239 16.646 4.540 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.044 16.302 7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.404 15.393 6.711 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.909 14.539 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.556 15.368 5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.400 12.851 6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.384 13.806 7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.055 13.773 7.459 1.00 0.00 H new ATOM 371 N GLY A 25 -14.168 20.856 5.644 1.00 0.00 N ATOM 372 CA GLY A 25 -14.844 21.952 6.390 1.00 0.00 C ATOM 373 C GLY A 25 -15.435 22.978 5.430 1.00 0.00 C ATOM 374 O GLY A 25 -16.573 23.381 5.562 1.00 0.00 O ATOM 0 H GLY A 25 -13.165 20.797 5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.633 21.538 7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.131 22.439 7.055 1.00 0.00 H new ATOM 378 N GLU A 26 -14.613 23.363 4.491 1.00 0.00 N ATOM 379 CA GLU A 26 -15.016 24.357 3.455 1.00 0.00 C ATOM 380 C GLU A 26 -16.122 23.802 2.544 1.00 0.00 C ATOM 381 O GLU A 26 -17.108 24.461 2.277 1.00 0.00 O ATOM 382 CB GLU A 26 -13.779 24.702 2.613 1.00 0.00 C ATOM 383 CG GLU A 26 -12.666 25.305 3.496 1.00 0.00 C ATOM 384 CD GLU A 26 -12.917 26.805 3.748 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.857 27.105 4.466 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.144 27.575 3.200 1.00 0.00 O ATOM 0 H GLU A 26 -13.656 23.022 4.397 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.410 25.245 3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.410 23.805 2.117 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.052 25.410 1.830 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.623 24.774 4.447 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.699 25.170 3.012 1.00 0.00 H new ATOM 393 N HIS A 27 -15.895 22.590 2.107 1.00 0.00 N ATOM 394 CA HIS A 27 -16.825 21.857 1.206 1.00 0.00 C ATOM 395 C HIS A 27 -17.297 20.531 1.840 1.00 0.00 C ATOM 396 O HIS A 27 -16.857 19.465 1.452 1.00 0.00 O ATOM 397 CB HIS A 27 -16.067 21.609 -0.112 1.00 0.00 C ATOM 398 CG HIS A 27 -15.429 22.930 -0.565 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.075 23.967 -0.978 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.096 23.302 -0.624 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.238 24.908 -1.275 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.998 24.540 -1.070 1.00 0.00 N ATOM 0 H HIS A 27 -15.061 22.057 2.353 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.727 22.443 1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.300 20.847 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.749 21.236 -0.876 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.263 22.674 -0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.527 25.880 -1.647 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.150 25.086 -1.221 1.00 0.00 H new ATOM 410 N PRO A 28 -18.185 20.622 2.805 1.00 0.00 N ATOM 411 CA PRO A 28 -18.861 19.440 3.414 1.00 0.00 C ATOM 412 C PRO A 28 -19.997 18.942 2.494 1.00 0.00 C ATOM 413 O PRO A 28 -21.095 18.649 2.929 1.00 0.00 O ATOM 414 CB PRO A 28 -19.326 19.980 4.762 1.00 0.00 C ATOM 415 CG PRO A 28 -19.750 21.428 4.392 1.00 0.00 C ATOM 416 CD PRO A 28 -18.626 21.894 3.434 1.00 0.00 C ATOM 0 HA PRO A 28 -18.233 18.559 3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -20.155 19.402 5.170 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.530 19.964 5.506 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.726 21.450 3.908 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.817 22.065 5.274 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.993 22.605 2.694 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.813 22.383 3.971 1.00 0.00 H new ATOM 424 N GLY A 29 -19.656 18.874 1.234 1.00 0.00 N ATOM 425 CA GLY A 29 -20.567 18.424 0.151 1.00 0.00 C ATOM 426 C GLY A 29 -19.860 17.330 -0.660 1.00 0.00 C ATOM 427 O GLY A 29 -20.500 16.538 -1.327 1.00 0.00 O ATOM 0 H GLY A 29 -18.727 19.129 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.496 18.041 0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.831 19.262 -0.494 1.00 0.00 H new ATOM 431 N LEU A 30 -18.550 17.324 -0.575 1.00 0.00 N ATOM 432 CA LEU A 30 -17.714 16.328 -1.303 1.00 0.00 C ATOM 433 C LEU A 30 -17.937 14.902 -0.750 1.00 0.00 C ATOM 434 O LEU A 30 -18.476 14.716 0.324 1.00 0.00 O ATOM 435 CB LEU A 30 -16.227 16.714 -1.133 1.00 0.00 C ATOM 436 CG LEU A 30 -15.913 18.183 -1.514 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.395 18.433 -1.398 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.383 18.564 -2.929 1.00 0.00 C ATOM 0 H LEU A 30 -18.016 17.988 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.997 16.333 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.935 16.547 -0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.617 16.051 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.468 18.810 -0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.175 19.466 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.073 18.248 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.863 17.762 -2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.131 19.606 -3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.889 17.925 -3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.463 18.432 -3.002 1.00 0.00 H new ATOM 450 N SER A 31 -17.500 13.950 -1.531 1.00 0.00 N ATOM 451 CA SER A 31 -17.598 12.500 -1.202 1.00 0.00 C ATOM 452 C SER A 31 -16.157 12.008 -1.118 1.00 0.00 C ATOM 453 O SER A 31 -15.249 12.763 -1.387 1.00 0.00 O ATOM 454 CB SER A 31 -18.326 11.758 -2.324 1.00 0.00 C ATOM 455 OG SER A 31 -19.563 12.445 -2.459 1.00 0.00 O ATOM 0 H SER A 31 -17.056 14.132 -2.431 1.00 0.00 H new ATOM 0 HA SER A 31 -18.148 12.330 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.755 11.782 -3.252 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.480 10.709 -2.072 1.00 0.00 H new ATOM 0 HG SER A 31 -19.463 13.175 -3.105 1.00 0.00 H new ATOM 461 N ILE A 32 -15.959 10.771 -0.756 1.00 0.00 N ATOM 462 CA ILE A 32 -14.564 10.223 -0.661 1.00 0.00 C ATOM 463 C ILE A 32 -13.865 10.227 -2.030 1.00 0.00 C ATOM 464 O ILE A 32 -12.680 9.982 -2.133 1.00 0.00 O ATOM 465 CB ILE A 32 -14.673 8.787 -0.096 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.284 8.122 0.131 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.503 7.885 -1.053 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.398 8.979 1.059 1.00 0.00 C ATOM 0 H ILE A 32 -16.699 10.110 -0.520 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.957 10.848 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.170 8.878 0.870 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.419 7.132 0.566 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.784 7.984 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.569 6.879 -0.639 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.506 8.298 -1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -15.017 7.845 -2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.435 8.488 1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.243 9.960 0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.889 9.095 2.025 1.00 0.00 H new ATOM 480 N GLY A 33 -14.647 10.513 -3.031 1.00 0.00 N ATOM 481 CA GLY A 33 -14.120 10.558 -4.428 1.00 0.00 C ATOM 482 C GLY A 33 -13.964 11.998 -4.931 1.00 0.00 C ATOM 483 O GLY A 33 -13.455 12.206 -6.013 1.00 0.00 O ATOM 0 H GLY A 33 -15.642 10.721 -2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.155 10.052 -4.469 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.794 10.013 -5.089 1.00 0.00 H new ATOM 487 N ASP A 34 -14.389 12.946 -4.134 1.00 0.00 N ATOM 488 CA ASP A 34 -14.302 14.394 -4.500 1.00 0.00 C ATOM 489 C ASP A 34 -13.238 14.988 -3.590 1.00 0.00 C ATOM 490 O ASP A 34 -12.396 15.747 -4.015 1.00 0.00 O ATOM 491 CB ASP A 34 -15.654 15.061 -4.257 1.00 0.00 C ATOM 492 CG ASP A 34 -16.757 14.407 -5.109 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.567 14.345 -6.314 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.734 14.008 -4.497 1.00 0.00 O ATOM 0 H ASP A 34 -14.804 12.771 -3.219 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.047 14.541 -5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.914 14.988 -3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.587 16.122 -4.496 1.00 0.00 H new ATOM 499 N VAL A 35 -13.309 14.619 -2.343 1.00 0.00 N ATOM 500 CA VAL A 35 -12.337 15.094 -1.320 1.00 0.00 C ATOM 501 C VAL A 35 -10.981 14.542 -1.748 1.00 0.00 C ATOM 502 O VAL A 35 -9.965 15.122 -1.439 1.00 0.00 O ATOM 503 CB VAL A 35 -12.704 14.524 0.069 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.637 14.899 1.126 1.00 0.00 C ATOM 505 CG2 VAL A 35 -14.050 15.074 0.555 1.00 0.00 C ATOM 0 H VAL A 35 -14.023 13.988 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.336 16.182 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.758 13.441 -0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.922 14.485 2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.671 14.493 0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.566 15.984 1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.282 14.655 1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.994 16.160 0.628 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.832 14.798 -0.152 1.00 0.00 H new ATOM 515 N ALA A 36 -11.025 13.445 -2.456 1.00 0.00 N ATOM 516 CA ALA A 36 -9.807 12.765 -2.947 1.00 0.00 C ATOM 517 C ALA A 36 -9.443 13.257 -4.336 1.00 0.00 C ATOM 518 O ALA A 36 -8.289 13.523 -4.598 1.00 0.00 O ATOM 519 CB ALA A 36 -10.100 11.285 -2.954 1.00 0.00 C ATOM 0 H ALA A 36 -11.894 12.981 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.955 12.981 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.225 10.742 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.343 10.957 -1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.945 11.084 -3.613 1.00 0.00 H new ATOM 525 N LYS A 37 -10.416 13.368 -5.197 1.00 0.00 N ATOM 526 CA LYS A 37 -10.112 13.847 -6.570 1.00 0.00 C ATOM 527 C LYS A 37 -9.776 15.352 -6.626 1.00 0.00 C ATOM 528 O LYS A 37 -9.102 15.802 -7.536 1.00 0.00 O ATOM 529 CB LYS A 37 -11.335 13.526 -7.446 1.00 0.00 C ATOM 530 CG LYS A 37 -11.138 14.126 -8.833 1.00 0.00 C ATOM 531 CD LYS A 37 -12.169 13.568 -9.822 1.00 0.00 C ATOM 532 CE LYS A 37 -11.978 14.255 -11.184 1.00 0.00 C ATOM 533 NZ LYS A 37 -10.590 14.044 -11.689 1.00 0.00 N ATOM 0 H LYS A 37 -11.395 13.151 -5.012 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.219 13.339 -6.934 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.469 12.447 -7.521 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.239 13.929 -6.989 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.229 15.211 -8.781 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.131 13.907 -9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.048 12.490 -9.924 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.179 13.742 -9.451 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.696 13.858 -11.901 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.178 15.322 -11.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.559 14.237 -12.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.939 14.688 -11.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.303 13.060 -11.513 1.00 0.00 H new ATOM 547 N LYS A 38 -10.228 16.090 -5.646 1.00 0.00 N ATOM 548 CA LYS A 38 -9.964 17.551 -5.634 1.00 0.00 C ATOM 549 C LYS A 38 -8.627 17.755 -4.960 1.00 0.00 C ATOM 550 O LYS A 38 -7.750 18.380 -5.515 1.00 0.00 O ATOM 551 CB LYS A 38 -11.083 18.264 -4.855 1.00 0.00 C ATOM 552 CG LYS A 38 -11.001 19.778 -5.127 1.00 0.00 C ATOM 553 CD LYS A 38 -12.090 20.494 -4.301 1.00 0.00 C ATOM 554 CE LYS A 38 -12.233 21.949 -4.789 1.00 0.00 C ATOM 555 NZ LYS A 38 -10.933 22.677 -4.702 1.00 0.00 N ATOM 0 H LYS A 38 -10.768 15.740 -4.855 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.942 17.963 -6.643 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.057 17.880 -5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.982 18.068 -3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.015 20.156 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.141 19.978 -6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.041 19.970 -4.402 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.828 20.478 -3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.589 21.957 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.983 22.465 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.097 23.697 -4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.500 22.504 -3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.295 22.339 -5.450 1.00 0.00 H new ATOM 569 N LEU A 39 -8.470 17.221 -3.782 1.00 0.00 N ATOM 570 CA LEU A 39 -7.168 17.400 -3.098 1.00 0.00 C ATOM 571 C LEU A 39 -6.087 16.676 -3.923 1.00 0.00 C ATOM 572 O LEU A 39 -4.951 17.102 -3.975 1.00 0.00 O ATOM 573 CB LEU A 39 -7.464 16.871 -1.721 1.00 0.00 C ATOM 574 CG LEU A 39 -6.369 16.129 -1.088 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.316 17.085 -0.585 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.976 15.404 0.105 1.00 0.00 C ATOM 0 H LEU A 39 -9.171 16.681 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.767 18.410 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.733 17.709 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.336 16.220 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.906 15.443 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.508 16.523 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.920 17.662 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.758 17.762 0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.201 14.832 0.616 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.404 16.132 0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.758 14.728 -0.240 1.00 0.00 H new ATOM 588 N GLY A 40 -6.484 15.605 -4.555 1.00 0.00 N ATOM 589 CA GLY A 40 -5.544 14.814 -5.391 1.00 0.00 C ATOM 590 C GLY A 40 -5.013 15.655 -6.547 1.00 0.00 C ATOM 591 O GLY A 40 -3.856 15.538 -6.895 1.00 0.00 O ATOM 0 H GLY A 40 -7.436 15.241 -4.525 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.713 14.462 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.050 13.931 -5.780 1.00 0.00 H new ATOM 595 N GLU A 41 -5.846 16.485 -7.128 1.00 0.00 N ATOM 596 CA GLU A 41 -5.336 17.309 -8.256 1.00 0.00 C ATOM 597 C GLU A 41 -4.414 18.375 -7.662 1.00 0.00 C ATOM 598 O GLU A 41 -3.354 18.611 -8.206 1.00 0.00 O ATOM 599 CB GLU A 41 -6.535 17.945 -9.003 1.00 0.00 C ATOM 600 CG GLU A 41 -6.960 19.347 -8.476 1.00 0.00 C ATOM 601 CD GLU A 41 -8.296 19.757 -9.117 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.260 19.049 -8.867 1.00 0.00 O ATOM 603 OE2 GLU A 41 -8.277 20.756 -9.817 1.00 0.00 O ATOM 0 H GLU A 41 -6.825 16.622 -6.877 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.779 16.709 -8.976 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.283 18.030 -10.060 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.389 17.271 -8.932 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.058 19.324 -7.391 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.191 20.083 -8.711 1.00 0.00 H new ATOM 610 N MET A 42 -4.830 18.976 -6.568 1.00 0.00 N ATOM 611 CA MET A 42 -3.982 20.029 -5.926 1.00 0.00 C ATOM 612 C MET A 42 -2.604 19.464 -5.637 1.00 0.00 C ATOM 613 O MET A 42 -1.623 20.161 -5.768 1.00 0.00 O ATOM 614 CB MET A 42 -4.593 20.489 -4.634 1.00 0.00 C ATOM 615 CG MET A 42 -5.934 21.183 -4.928 1.00 0.00 C ATOM 616 SD MET A 42 -6.593 22.284 -3.649 1.00 0.00 S ATOM 617 CE MET A 42 -7.421 21.043 -2.625 1.00 0.00 C ATOM 0 H MET A 42 -5.714 18.783 -6.097 1.00 0.00 H new ATOM 0 HA MET A 42 -3.910 20.875 -6.610 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.747 19.640 -3.968 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.918 21.176 -4.123 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.822 21.760 -5.846 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.678 20.411 -5.126 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.107 21.538 -1.937 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.979 20.358 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.677 20.485 -2.057 1.00 0.00 H new ATOM 627 N TRP A 43 -2.580 18.223 -5.226 1.00 0.00 N ATOM 628 CA TRP A 43 -1.300 17.524 -4.924 1.00 0.00 C ATOM 629 C TRP A 43 -0.405 17.625 -6.156 1.00 0.00 C ATOM 630 O TRP A 43 0.778 17.887 -6.056 1.00 0.00 O ATOM 631 CB TRP A 43 -1.609 16.093 -4.626 1.00 0.00 C ATOM 632 CG TRP A 43 -0.347 15.265 -4.730 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.137 14.370 -5.713 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.694 15.276 -3.882 1.00 0.00 C ATOM 635 NE1 TRP A 43 1.040 13.884 -5.396 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.635 14.356 -4.309 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.908 16.024 -2.733 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.803 14.178 -3.573 1.00 0.00 C ATOM 639 CZ3 TRP A 43 2.069 15.847 -1.995 1.00 0.00 C ATOM 640 CH2 TRP A 43 3.020 14.922 -2.416 1.00 0.00 C ATOM 0 H TRP A 43 -3.414 17.654 -5.085 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.793 17.970 -4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.033 16.003 -3.626 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.358 15.720 -5.324 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.773 14.117 -6.548 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.483 13.165 -5.968 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.170 16.745 -2.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.542 13.462 -3.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.234 16.424 -1.097 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.926 14.781 -1.845 1.00 0.00 H new ATOM 651 N ASN A 44 -1.040 17.413 -7.283 1.00 0.00 N ATOM 652 CA ASN A 44 -0.284 17.479 -8.570 1.00 0.00 C ATOM 653 C ASN A 44 -0.040 18.949 -8.993 1.00 0.00 C ATOM 654 O ASN A 44 0.326 19.235 -10.117 1.00 0.00 O ATOM 655 CB ASN A 44 -1.092 16.730 -9.656 1.00 0.00 C ATOM 656 CG ASN A 44 -1.292 15.270 -9.218 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.507 14.797 -9.106 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -0.348 14.546 -8.972 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.034 17.200 -7.367 1.00 0.00 H new ATOM 0 HA ASN A 44 0.691 17.008 -8.443 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.058 17.213 -9.806 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.565 16.768 -10.609 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.604 14.903 -9.056 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -0.507 13.581 -8.682 1.00 0.00 H new ATOM 665 N ASN A 45 -0.263 19.819 -8.037 1.00 0.00 N ATOM 666 CA ASN A 45 -0.095 21.301 -8.183 1.00 0.00 C ATOM 667 C ASN A 45 0.211 21.884 -6.779 1.00 0.00 C ATOM 668 O ASN A 45 -0.214 22.987 -6.488 1.00 0.00 O ATOM 669 CB ASN A 45 -1.395 21.971 -8.688 1.00 0.00 C ATOM 670 CG ASN A 45 -1.994 21.271 -9.901 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.143 20.674 -9.742 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.436 21.258 -10.981 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.574 19.542 -7.106 1.00 0.00 H new ATOM 0 HA ASN A 45 0.704 21.491 -8.899 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.129 21.981 -7.882 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.186 23.010 -8.942 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.538 21.727 -11.097 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.866 20.778 -11.771 1.00 0.00 H new ATOM 679 N THR A 46 0.936 21.180 -5.936 1.00 0.00 N ATOM 680 CA THR A 46 1.208 21.759 -4.575 1.00 0.00 C ATOM 681 C THR A 46 2.431 22.661 -4.672 1.00 0.00 C ATOM 682 O THR A 46 2.393 23.799 -4.246 1.00 0.00 O ATOM 683 CB THR A 46 1.420 20.579 -3.545 1.00 0.00 C ATOM 684 OG1 THR A 46 1.628 21.235 -2.299 1.00 0.00 O ATOM 685 CG2 THR A 46 2.684 19.718 -3.741 1.00 0.00 C ATOM 0 H THR A 46 1.339 20.261 -6.120 1.00 0.00 H new ATOM 0 HA THR A 46 0.368 22.358 -4.223 1.00 0.00 H new ATOM 0 HB THR A 46 0.564 19.911 -3.644 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.330 20.770 -1.798 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.719 18.943 -2.975 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.658 19.253 -4.727 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.570 20.348 -3.660 1.00 0.00 H new ATOM 693 N ALA A 47 3.475 22.121 -5.232 1.00 0.00 N ATOM 694 CA ALA A 47 4.734 22.887 -5.399 1.00 0.00 C ATOM 695 C ALA A 47 5.644 22.109 -6.330 1.00 0.00 C ATOM 696 O ALA A 47 6.099 22.632 -7.327 1.00 0.00 O ATOM 697 CB ALA A 47 5.449 23.069 -4.049 1.00 0.00 C ATOM 0 H ALA A 47 3.507 21.165 -5.586 1.00 0.00 H new ATOM 0 HA ALA A 47 4.501 23.871 -5.805 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.369 23.634 -4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.798 23.611 -3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.687 22.092 -3.629 1.00 0.00 H new ATOM 703 N ALA A 48 5.847 20.877 -5.919 1.00 0.00 N ATOM 704 CA ALA A 48 6.704 19.845 -6.592 1.00 0.00 C ATOM 705 C ALA A 48 7.895 19.739 -5.622 1.00 0.00 C ATOM 706 O ALA A 48 8.474 18.691 -5.415 1.00 0.00 O ATOM 707 CB ALA A 48 7.219 20.292 -7.983 1.00 0.00 C ATOM 0 H ALA A 48 5.412 20.520 -5.068 1.00 0.00 H new ATOM 0 HA ALA A 48 6.158 18.920 -6.776 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.832 19.501 -8.415 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.371 20.493 -8.638 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.817 21.197 -7.876 1.00 0.00 H new ATOM 713 N ASP A 49 8.181 20.889 -5.055 1.00 0.00 N ATOM 714 CA ASP A 49 9.277 21.081 -4.073 1.00 0.00 C ATOM 715 C ASP A 49 8.692 20.911 -2.656 1.00 0.00 C ATOM 716 O ASP A 49 9.370 21.149 -1.676 1.00 0.00 O ATOM 717 CB ASP A 49 9.857 22.508 -4.271 1.00 0.00 C ATOM 718 CG ASP A 49 11.262 22.452 -4.902 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.350 21.961 -6.016 1.00 0.00 O ATOM 720 OD2 ASP A 49 12.171 22.905 -4.225 1.00 0.00 O ATOM 0 H ASP A 49 7.662 21.745 -5.252 1.00 0.00 H new ATOM 0 HA ASP A 49 10.076 20.352 -4.212 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.191 23.089 -4.909 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.906 23.021 -3.310 1.00 0.00 H new ATOM 725 N ASP A 50 7.445 20.504 -2.605 1.00 0.00 N ATOM 726 CA ASP A 50 6.717 20.279 -1.314 1.00 0.00 C ATOM 727 C ASP A 50 6.186 18.843 -1.335 1.00 0.00 C ATOM 728 O ASP A 50 5.639 18.357 -0.364 1.00 0.00 O ATOM 729 CB ASP A 50 5.538 21.266 -1.191 1.00 0.00 C ATOM 730 CG ASP A 50 4.770 21.024 0.125 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.385 21.218 1.162 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.612 20.648 0.016 1.00 0.00 O ATOM 0 H ASP A 50 6.883 20.312 -3.434 1.00 0.00 H new ATOM 0 HA ASP A 50 7.384 20.437 -0.466 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.909 22.291 -1.220 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.865 21.146 -2.040 1.00 0.00 H new ATOM 737 N LYS A 51 6.375 18.202 -2.461 1.00 0.00 N ATOM 738 CA LYS A 51 5.913 16.806 -2.634 1.00 0.00 C ATOM 739 C LYS A 51 7.063 15.979 -2.119 1.00 0.00 C ATOM 740 O LYS A 51 6.858 15.209 -1.213 1.00 0.00 O ATOM 741 CB LYS A 51 5.677 16.492 -4.113 1.00 0.00 C ATOM 742 CG LYS A 51 4.617 17.449 -4.673 1.00 0.00 C ATOM 743 CD LYS A 51 4.364 17.151 -6.160 1.00 0.00 C ATOM 744 CE LYS A 51 3.573 15.866 -6.305 1.00 0.00 C ATOM 745 NZ LYS A 51 3.362 15.538 -7.742 1.00 0.00 N ATOM 0 H LYS A 51 6.839 18.601 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 51 4.974 16.613 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.608 16.595 -4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.348 15.459 -4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.689 17.344 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.948 18.480 -4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.819 17.977 -6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.313 17.065 -6.689 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.103 15.050 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.610 15.967 -5.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.818 14.655 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.837 16.310 -8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.283 15.420 -8.210 1.00 0.00 H new ATOM 759 N GLN A 52 8.215 16.164 -2.718 1.00 0.00 N ATOM 760 CA GLN A 52 9.468 15.439 -2.336 1.00 0.00 C ATOM 761 C GLN A 52 9.458 14.838 -0.906 1.00 0.00 C ATOM 762 O GLN A 52 9.595 13.641 -0.792 1.00 0.00 O ATOM 763 CB GLN A 52 10.644 16.452 -2.530 1.00 0.00 C ATOM 764 CG GLN A 52 11.708 15.888 -3.507 1.00 0.00 C ATOM 765 CD GLN A 52 11.156 15.624 -4.928 1.00 0.00 C ATOM 766 OE1 GLN A 52 9.896 15.817 -5.214 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 11.890 15.224 -5.808 1.00 0.00 N flip ATOM 0 H GLN A 52 8.341 16.818 -3.491 1.00 0.00 H new ATOM 0 HA GLN A 52 9.576 14.563 -2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.256 17.396 -2.914 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.107 16.666 -1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.539 16.590 -3.572 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.107 14.958 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 52 12.879 15.064 -5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.518 15.048 -6.741 1.00 0.00 H new ATOM 776 N PRO A 53 9.292 15.631 0.135 1.00 0.00 N ATOM 777 CA PRO A 53 9.166 15.132 1.540 1.00 0.00 C ATOM 778 C PRO A 53 8.189 13.961 1.717 1.00 0.00 C ATOM 779 O PRO A 53 8.530 12.931 2.262 1.00 0.00 O ATOM 780 CB PRO A 53 8.756 16.378 2.342 1.00 0.00 C ATOM 781 CG PRO A 53 8.190 17.329 1.262 1.00 0.00 C ATOM 782 CD PRO A 53 9.169 17.113 0.110 1.00 0.00 C ATOM 0 HA PRO A 53 10.103 14.696 1.886 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.009 16.140 3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.607 16.820 2.861 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.168 17.070 0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.176 18.366 1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.780 17.481 -0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.124 17.611 0.278 1.00 0.00 H new ATOM 790 N TYR A 54 6.998 14.176 1.228 1.00 0.00 N ATOM 791 CA TYR A 54 5.914 13.147 1.315 1.00 0.00 C ATOM 792 C TYR A 54 6.179 12.024 0.304 1.00 0.00 C ATOM 793 O TYR A 54 6.121 10.851 0.617 1.00 0.00 O ATOM 794 CB TYR A 54 4.566 13.810 0.998 1.00 0.00 C ATOM 795 CG TYR A 54 4.262 14.963 1.969 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.172 14.743 3.331 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.074 16.243 1.486 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.899 15.786 4.191 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.802 17.286 2.345 1.00 0.00 C ATOM 800 CZ TYR A 54 3.713 17.066 3.706 1.00 0.00 C ATOM 801 OH TYR A 54 3.446 18.111 4.565 1.00 0.00 O ATOM 0 H TYR A 54 6.722 15.040 0.761 1.00 0.00 H new ATOM 0 HA TYR A 54 5.894 12.726 2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.577 14.187 -0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.771 13.066 1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.316 13.748 3.724 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.141 16.429 0.424 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.830 15.600 5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.658 18.281 1.952 1.00 0.00 H new ATOM 0 HH TYR A 54 2.520 18.406 4.443 1.00 0.00 H new ATOM 811 N GLU A 55 6.460 12.442 -0.897 1.00 0.00 N ATOM 812 CA GLU A 55 6.751 11.501 -2.015 1.00 0.00 C ATOM 813 C GLU A 55 7.788 10.444 -1.625 1.00 0.00 C ATOM 814 O GLU A 55 7.530 9.259 -1.700 1.00 0.00 O ATOM 815 CB GLU A 55 7.233 12.358 -3.209 1.00 0.00 C ATOM 816 CG GLU A 55 6.444 11.978 -4.474 1.00 0.00 C ATOM 817 CD GLU A 55 6.842 12.835 -5.701 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.690 13.710 -5.576 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.246 12.550 -6.726 1.00 0.00 O ATOM 0 H GLU A 55 6.501 13.427 -1.158 1.00 0.00 H new ATOM 0 HA GLU A 55 5.854 10.941 -2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.096 13.416 -2.988 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.299 12.202 -3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.612 10.925 -4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.378 12.097 -4.282 1.00 0.00 H new ATOM 826 N LYS A 56 8.935 10.918 -1.217 1.00 0.00 N ATOM 827 CA LYS A 56 10.064 10.046 -0.793 1.00 0.00 C ATOM 828 C LYS A 56 9.580 8.938 0.161 1.00 0.00 C ATOM 829 O LYS A 56 10.074 7.829 0.119 1.00 0.00 O ATOM 830 CB LYS A 56 11.117 10.943 -0.118 1.00 0.00 C ATOM 831 CG LYS A 56 12.409 10.143 0.172 1.00 0.00 C ATOM 832 CD LYS A 56 13.485 11.113 0.713 1.00 0.00 C ATOM 833 CE LYS A 56 14.805 10.353 0.945 1.00 0.00 C ATOM 834 NZ LYS A 56 14.635 9.305 1.992 1.00 0.00 N ATOM 0 H LYS A 56 9.140 11.915 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 56 10.499 9.544 -1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.346 11.792 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.716 11.347 0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.210 9.356 0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.763 9.655 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.643 11.927 0.005 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.145 11.563 1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.134 9.893 0.013 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.584 11.052 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.568 8.946 2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.153 9.714 2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.065 8.523 1.611 1.00 0.00 H new ATOM 848 N LYS A 57 8.615 9.274 0.985 1.00 0.00 N ATOM 849 CA LYS A 57 8.072 8.278 1.962 1.00 0.00 C ATOM 850 C LYS A 57 7.312 7.217 1.171 1.00 0.00 C ATOM 851 O LYS A 57 7.649 6.051 1.214 1.00 0.00 O ATOM 852 CB LYS A 57 7.097 8.961 2.957 1.00 0.00 C ATOM 853 CG LYS A 57 7.790 10.050 3.807 1.00 0.00 C ATOM 854 CD LYS A 57 8.729 9.400 4.845 1.00 0.00 C ATOM 855 CE LYS A 57 9.246 10.487 5.800 1.00 0.00 C ATOM 856 NZ LYS A 57 10.054 9.866 6.886 1.00 0.00 N ATOM 0 H LYS A 57 8.180 10.196 1.022 1.00 0.00 H new ATOM 0 HA LYS A 57 8.891 7.838 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.271 9.407 2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.668 8.207 3.617 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.358 10.719 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.040 10.657 4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.197 8.630 5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.564 8.911 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.852 11.207 5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.407 11.036 6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.400 10.607 7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.463 9.195 7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.863 9.361 6.471 1.00 0.00 H new ATOM 870 N ALA A 58 6.302 7.663 0.468 1.00 0.00 N ATOM 871 CA ALA A 58 5.472 6.729 -0.360 1.00 0.00 C ATOM 872 C ALA A 58 6.359 5.769 -1.165 1.00 0.00 C ATOM 873 O ALA A 58 6.117 4.580 -1.216 1.00 0.00 O ATOM 874 CB ALA A 58 4.597 7.541 -1.316 1.00 0.00 C ATOM 0 H ALA A 58 6.013 8.640 0.430 1.00 0.00 H new ATOM 0 HA ALA A 58 4.846 6.137 0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.992 6.864 -1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.943 8.198 -0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.231 8.141 -1.969 1.00 0.00 H new ATOM 880 N ALA A 59 7.371 6.348 -1.764 1.00 0.00 N ATOM 881 CA ALA A 59 8.349 5.585 -2.595 1.00 0.00 C ATOM 882 C ALA A 59 8.951 4.488 -1.719 1.00 0.00 C ATOM 883 O ALA A 59 8.799 3.321 -2.011 1.00 0.00 O ATOM 884 CB ALA A 59 9.444 6.552 -3.094 1.00 0.00 C ATOM 0 H ALA A 59 7.563 7.348 -1.708 1.00 0.00 H new ATOM 0 HA ALA A 59 7.867 5.134 -3.462 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.164 6.004 -3.702 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.988 7.340 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.955 6.996 -2.239 1.00 0.00 H new ATOM 890 N LYS A 60 9.611 4.909 -0.669 1.00 0.00 N ATOM 891 CA LYS A 60 10.269 3.996 0.312 1.00 0.00 C ATOM 892 C LYS A 60 9.384 2.770 0.580 1.00 0.00 C ATOM 893 O LYS A 60 9.813 1.637 0.488 1.00 0.00 O ATOM 894 CB LYS A 60 10.513 4.808 1.609 1.00 0.00 C ATOM 895 CG LYS A 60 11.998 4.776 2.060 1.00 0.00 C ATOM 896 CD LYS A 60 12.521 3.337 2.281 1.00 0.00 C ATOM 897 CE LYS A 60 13.989 3.421 2.743 1.00 0.00 C ATOM 898 NZ LYS A 60 14.577 2.054 2.852 1.00 0.00 N ATOM 0 H LYS A 60 9.724 5.897 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 60 11.216 3.624 -0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.207 5.842 1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.886 4.410 2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.613 5.271 1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.106 5.344 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.916 2.824 3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.445 2.760 1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 60 14.566 4.017 2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 60 14.046 3.926 3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 15.566 2.126 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.035 1.497 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.540 1.585 1.924 1.00 0.00 H new ATOM 912 N LEU A 61 8.148 3.051 0.904 1.00 0.00 N ATOM 913 CA LEU A 61 7.182 1.946 1.191 1.00 0.00 C ATOM 914 C LEU A 61 6.975 1.080 -0.056 1.00 0.00 C ATOM 915 O LEU A 61 7.250 -0.100 0.002 1.00 0.00 O ATOM 916 CB LEU A 61 5.894 2.611 1.666 1.00 0.00 C ATOM 917 CG LEU A 61 6.255 3.526 2.873 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.007 4.268 3.298 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.845 2.699 4.049 1.00 0.00 C ATOM 0 H LEU A 61 7.766 3.994 0.982 1.00 0.00 H new ATOM 0 HA LEU A 61 7.552 1.270 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.446 3.196 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.161 1.860 1.960 1.00 0.00 H new ATOM 0 HG LEU A 61 7.023 4.240 2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.239 4.915 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.642 4.872 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.239 3.551 3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.087 3.365 4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.113 1.962 4.379 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.749 2.189 3.717 1.00 0.00 H new ATOM 931 N LYS A 62 6.494 1.656 -1.135 1.00 0.00 N ATOM 932 CA LYS A 62 6.275 0.883 -2.409 1.00 0.00 C ATOM 933 C LYS A 62 7.469 -0.079 -2.620 1.00 0.00 C ATOM 934 O LYS A 62 7.309 -1.251 -2.894 1.00 0.00 O ATOM 935 CB LYS A 62 6.193 1.867 -3.587 1.00 0.00 C ATOM 936 CG LYS A 62 5.872 1.092 -4.894 1.00 0.00 C ATOM 937 CD LYS A 62 5.993 2.013 -6.129 1.00 0.00 C ATOM 938 CE LYS A 62 5.014 3.202 -6.023 1.00 0.00 C ATOM 939 NZ LYS A 62 5.103 4.044 -7.248 1.00 0.00 N ATOM 0 H LYS A 62 6.240 2.642 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 62 5.348 0.312 -2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.422 2.614 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.136 2.403 -3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.554 0.248 -4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.864 0.682 -4.839 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.015 2.383 -6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.784 1.444 -7.035 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.995 2.835 -5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.249 3.800 -5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.441 4.842 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.072 4.407 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.858 3.472 -8.081 1.00 0.00 H new