USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 458 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 11 LYS NZ :NH3+ -133:sc= 1.3 (180deg=0.352) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=1.3,f=1.1) USER MOD Single : A 10 MET CE :methyl -173:sc= 0 (180deg=-0.107) USER MOD Single : A 12 ASN : amide:sc= -2.41! K(o=-2.4!,f=-1.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 84:sc= 1.19 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.09) USER MOD Single : A 40 THR OG1 : rot 77:sc= 0.382 USER MOD Single : A 41 GLN : amide:sc= 1.19 K(o=1.2,f=-5.1!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 156:sc= 0 (180deg=-0.599) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -3.17! K(o=-3.2!,f=-2.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.671 0.702 -3.392 1.00 15.04 N ATOM 124 CA TRP A 9 -9.664 0.700 -2.336 1.00 33.05 C ATOM 125 C TRP A 9 -10.063 -0.265 -1.224 1.00 12.31 C ATOM 126 O TRP A 9 -9.268 -1.098 -0.796 1.00 62.00 O ATOM 127 CB TRP A 9 -9.479 2.118 -1.778 1.00 23.11 C ATOM 128 CG TRP A 9 -8.690 2.187 -0.496 1.00 13.52 C ATOM 129 CD1 TRP A 9 -8.978 2.963 0.591 1.00 41.35 C ATOM 130 CD2 TRP A 9 -7.500 1.454 -0.156 1.00 15.24 C ATOM 131 NE1 TRP A 9 -8.050 2.757 1.580 1.00 43.33 N ATOM 132 CE2 TRP A 9 -7.133 1.837 1.148 1.00 1.14 C ATOM 133 CE3 TRP A 9 -6.711 0.513 -0.824 1.00 14.20 C ATOM 134 CZ2 TRP A 9 -6.018 1.315 1.793 1.00 72.33 C ATOM 135 CZ3 TRP A 9 -5.607 -0.008 -0.180 1.00 4.12 C ATOM 136 CH2 TRP A 9 -5.268 0.393 1.116 1.00 11.22 C ATOM 0 HA TRP A 9 -8.716 0.366 -2.757 1.00 33.05 H new ATOM 0 HB2 TRP A 9 -8.980 2.729 -2.530 1.00 23.11 H new ATOM 0 HB3 TRP A 9 -10.461 2.560 -1.610 1.00 23.11 H new ATOM 0 HD1 TRP A 9 -9.816 3.641 0.661 1.00 41.35 H new ATOM 0 HE1 TRP A 9 -8.044 3.216 2.491 1.00 43.33 H new ATOM 0 HE3 TRP A 9 -6.961 0.199 -1.827 1.00 14.20 H new ATOM 0 HZ2 TRP A 9 -5.753 1.626 2.793 1.00 72.33 H new ATOM 0 HZ3 TRP A 9 -4.994 -0.739 -0.686 1.00 4.12 H new ATOM 0 HH2 TRP A 9 -4.397 -0.034 1.592 1.00 11.22 H new ATOM 147 N MET A 10 -11.304 -0.161 -0.775 1.00 72.53 N ATOM 148 CA MET A 10 -11.799 -1.027 0.291 1.00 41.14 C ATOM 149 C MET A 10 -11.754 -2.488 -0.146 1.00 32.24 C ATOM 150 O MET A 10 -11.582 -3.391 0.673 1.00 3.13 O ATOM 151 CB MET A 10 -13.224 -0.641 0.689 1.00 3.44 C ATOM 152 CG MET A 10 -13.379 0.824 1.077 1.00 41.43 C ATOM 153 SD MET A 10 -12.135 1.382 2.262 1.00 63.30 S ATOM 154 CE MET A 10 -12.458 0.295 3.650 1.00 74.05 C ATOM 0 H MET A 10 -11.986 0.510 -1.128 1.00 72.53 H new ATOM 0 HA MET A 10 -11.152 -0.898 1.159 1.00 41.14 H new ATOM 0 HB2 MET A 10 -13.895 -0.860 -0.141 1.00 3.44 H new ATOM 0 HB3 MET A 10 -13.539 -1.264 1.526 1.00 3.44 H new ATOM 0 HG2 MET A 10 -13.318 1.439 0.179 1.00 41.43 H new ATOM 0 HG3 MET A 10 -14.371 0.978 1.502 1.00 41.43 H new ATOM 0 HE1 MET A 10 -11.852 0.603 4.502 1.00 74.05 H new ATOM 0 HE2 MET A 10 -13.513 0.349 3.917 1.00 74.05 H new ATOM 0 HE3 MET A 10 -12.205 -0.729 3.376 1.00 74.05 H new ATOM 164 N LYS A 11 -11.903 -2.700 -1.445 1.00 43.13 N ATOM 165 CA LYS A 11 -11.813 -4.027 -2.038 1.00 23.11 C ATOM 166 C LYS A 11 -10.337 -4.438 -2.173 1.00 11.44 C ATOM 167 O LYS A 11 -9.947 -5.524 -1.750 1.00 35.53 O ATOM 168 CB LYS A 11 -12.531 -4.007 -3.402 1.00 65.41 C ATOM 169 CG LYS A 11 -12.705 -5.367 -4.070 1.00 2.13 C ATOM 170 CD LYS A 11 -11.421 -5.852 -4.716 1.00 34.54 C ATOM 171 CE LYS A 11 -10.899 -4.867 -5.741 1.00 14.33 C ATOM 172 NZ LYS A 11 -9.523 -5.211 -6.173 1.00 71.03 N ATOM 0 H LYS A 11 -12.090 -1.957 -2.118 1.00 43.13 H new ATOM 0 HA LYS A 11 -12.299 -4.766 -1.402 1.00 23.11 H new ATOM 0 HB2 LYS A 11 -13.515 -3.558 -3.269 1.00 65.41 H new ATOM 0 HB3 LYS A 11 -11.973 -3.358 -4.077 1.00 65.41 H new ATOM 0 HG2 LYS A 11 -13.035 -6.095 -3.329 1.00 2.13 H new ATOM 0 HG3 LYS A 11 -13.489 -5.302 -4.825 1.00 2.13 H new ATOM 0 HD2 LYS A 11 -10.665 -6.011 -3.947 1.00 34.54 H new ATOM 0 HD3 LYS A 11 -11.596 -6.815 -5.195 1.00 34.54 H new ATOM 0 HE2 LYS A 11 -11.561 -4.856 -6.607 1.00 14.33 H new ATOM 0 HE3 LYS A 11 -10.909 -3.862 -5.319 1.00 14.33 H new ATOM 0 HZ1 LYS A 11 -8.930 -4.357 -6.157 1.00 71.03 H new ATOM 0 HZ2 LYS A 11 -9.124 -5.921 -5.527 1.00 71.03 H new ATOM 0 HZ3 LYS A 11 -9.548 -5.597 -7.139 1.00 71.03 H new ATOM 186 N ASN A 12 -9.539 -3.534 -2.747 1.00 70.23 N ATOM 187 CA ASN A 12 -8.095 -3.723 -2.962 1.00 24.24 C ATOM 188 C ASN A 12 -7.394 -4.115 -1.670 1.00 35.02 C ATOM 189 O ASN A 12 -6.440 -4.897 -1.672 1.00 2.32 O ATOM 190 CB ASN A 12 -7.488 -2.405 -3.454 1.00 55.22 C ATOM 191 CG ASN A 12 -6.350 -2.581 -4.437 1.00 2.04 C ATOM 192 OD1 ASN A 12 -5.204 -2.802 -4.059 1.00 42.41 O ATOM 193 ND2 ASN A 12 -6.664 -2.424 -5.711 1.00 74.20 N ATOM 0 H ASN A 12 -9.880 -2.633 -3.083 1.00 70.23 H new ATOM 0 HA ASN A 12 -7.960 -4.518 -3.695 1.00 24.24 H new ATOM 0 HB2 ASN A 12 -8.271 -1.809 -3.923 1.00 55.22 H new ATOM 0 HB3 ASN A 12 -7.128 -1.839 -2.595 1.00 55.22 H new ATOM 0 HD21 ASN A 12 -5.939 -2.485 -6.426 1.00 74.20 H new ATOM 0 HD22 ASN A 12 -7.631 -2.242 -5.979 1.00 74.20 H new ATOM 200 N TYR A 13 -7.879 -3.545 -0.574 1.00 42.42 N ATOM 201 CA TYR A 13 -7.317 -3.777 0.746 1.00 73.51 C ATOM 202 C TYR A 13 -7.225 -5.268 1.041 1.00 33.21 C ATOM 203 O TYR A 13 -6.235 -5.723 1.592 1.00 63.33 O ATOM 204 CB TYR A 13 -8.174 -3.076 1.804 1.00 72.34 C ATOM 205 CG TYR A 13 -7.538 -2.991 3.177 1.00 62.13 C ATOM 206 CD1 TYR A 13 -6.605 -2.002 3.470 1.00 4.41 C ATOM 207 CD2 TYR A 13 -7.885 -3.883 4.186 1.00 11.34 C ATOM 208 CE1 TYR A 13 -6.036 -1.904 4.726 1.00 11.15 C ATOM 209 CE2 TYR A 13 -7.317 -3.795 5.443 1.00 34.32 C ATOM 210 CZ TYR A 13 -6.393 -2.803 5.708 1.00 20.30 C ATOM 211 OH TYR A 13 -5.834 -2.701 6.964 1.00 21.10 O ATOM 0 H TYR A 13 -8.675 -2.908 -0.578 1.00 42.42 H new ATOM 0 HA TYR A 13 -6.308 -3.365 0.773 1.00 73.51 H new ATOM 0 HB2 TYR A 13 -8.399 -2.067 1.459 1.00 72.34 H new ATOM 0 HB3 TYR A 13 -9.124 -3.603 1.890 1.00 72.34 H new ATOM 0 HD1 TYR A 13 -6.320 -1.298 2.702 1.00 4.41 H new ATOM 0 HD2 TYR A 13 -8.610 -4.657 3.984 1.00 11.34 H new ATOM 0 HE1 TYR A 13 -5.316 -1.127 4.937 1.00 11.15 H new ATOM 0 HE2 TYR A 13 -7.594 -4.498 6.214 1.00 34.32 H new ATOM 0 HH TYR A 13 -6.192 -3.409 7.540 1.00 21.10 H new ATOM 221 N GLU A 14 -8.239 -6.022 0.631 1.00 43.55 N ATOM 222 CA GLU A 14 -8.293 -7.455 0.903 1.00 72.15 C ATOM 223 C GLU A 14 -7.146 -8.198 0.222 1.00 24.43 C ATOM 224 O GLU A 14 -6.519 -9.074 0.829 1.00 75.10 O ATOM 225 CB GLU A 14 -9.634 -8.025 0.444 1.00 52.21 C ATOM 226 CG GLU A 14 -10.816 -7.535 1.262 1.00 2.15 C ATOM 227 CD GLU A 14 -10.736 -7.970 2.707 1.00 42.52 C ATOM 228 OE1 GLU A 14 -11.125 -9.121 3.008 1.00 5.55 O ATOM 229 OE2 GLU A 14 -10.284 -7.173 3.550 1.00 12.23 O ATOM 0 H GLU A 14 -9.038 -5.664 0.107 1.00 43.55 H new ATOM 0 HA GLU A 14 -8.190 -7.596 1.979 1.00 72.15 H new ATOM 0 HB2 GLU A 14 -9.792 -7.761 -0.602 1.00 52.21 H new ATOM 0 HB3 GLU A 14 -9.593 -9.113 0.496 1.00 52.21 H new ATOM 0 HG2 GLU A 14 -10.861 -6.447 1.215 1.00 2.15 H new ATOM 0 HG3 GLU A 14 -11.740 -7.912 0.823 1.00 2.15 H new ATOM 236 N GLU A 15 -6.872 -7.846 -1.032 1.00 53.25 N ATOM 237 CA GLU A 15 -5.788 -8.471 -1.786 1.00 42.31 C ATOM 238 C GLU A 15 -4.441 -8.179 -1.138 1.00 34.43 C ATOM 239 O GLU A 15 -3.583 -9.058 -1.033 1.00 62.41 O ATOM 240 CB GLU A 15 -5.752 -7.980 -3.240 1.00 73.52 C ATOM 241 CG GLU A 15 -6.898 -8.477 -4.109 1.00 2.30 C ATOM 242 CD GLU A 15 -8.212 -7.788 -3.815 1.00 50.23 C ATOM 243 OE1 GLU A 15 -8.401 -6.643 -4.275 1.00 13.35 O ATOM 244 OE2 GLU A 15 -9.061 -8.398 -3.134 1.00 24.21 O ATOM 0 H GLU A 15 -7.386 -7.131 -1.547 1.00 53.25 H new ATOM 0 HA GLU A 15 -5.978 -9.544 -1.780 1.00 42.31 H new ATOM 0 HB2 GLU A 15 -5.760 -6.890 -3.241 1.00 73.52 H new ATOM 0 HB3 GLU A 15 -4.810 -8.292 -3.691 1.00 73.52 H new ATOM 0 HG2 GLU A 15 -6.642 -8.325 -5.158 1.00 2.30 H new ATOM 0 HG3 GLU A 15 -7.017 -9.550 -3.962 1.00 2.30 H new ATOM 251 N LEU A 16 -4.275 -6.949 -0.675 1.00 74.40 N ATOM 252 CA LEU A 16 -2.999 -6.494 -0.157 1.00 35.23 C ATOM 253 C LEU A 16 -2.812 -7.023 1.252 1.00 44.44 C ATOM 254 O LEU A 16 -1.758 -7.543 1.606 1.00 70.33 O ATOM 255 CB LEU A 16 -2.953 -4.966 -0.153 1.00 74.33 C ATOM 256 CG LEU A 16 -1.615 -4.353 0.255 1.00 3.44 C ATOM 257 CD1 LEU A 16 -0.550 -4.651 -0.787 1.00 32.43 C ATOM 258 CD2 LEU A 16 -1.766 -2.857 0.459 1.00 22.32 C ATOM 0 H LEU A 16 -5.014 -6.247 -0.649 1.00 74.40 H new ATOM 0 HA LEU A 16 -2.196 -6.867 -0.792 1.00 35.23 H new ATOM 0 HB2 LEU A 16 -3.208 -4.609 -1.151 1.00 74.33 H new ATOM 0 HB3 LEU A 16 -3.724 -4.598 0.524 1.00 74.33 H new ATOM 0 HG LEU A 16 -1.299 -4.800 1.197 1.00 3.44 H new ATOM 0 HD11 LEU A 16 0.396 -4.206 -0.478 1.00 32.43 H new ATOM 0 HD12 LEU A 16 -0.429 -5.730 -0.885 1.00 32.43 H new ATOM 0 HD13 LEU A 16 -0.852 -4.231 -1.747 1.00 32.43 H new ATOM 0 HD21 LEU A 16 -0.806 -2.431 0.750 1.00 22.32 H new ATOM 0 HD22 LEU A 16 -2.102 -2.395 -0.469 1.00 22.32 H new ATOM 0 HD23 LEU A 16 -2.499 -2.669 1.244 1.00 22.32 H new ATOM 270 N LYS A 17 -3.871 -6.897 2.027 1.00 22.01 N ATOM 271 CA LYS A 17 -3.929 -7.372 3.398 1.00 31.11 C ATOM 272 C LYS A 17 -3.489 -8.824 3.500 1.00 2.15 C ATOM 273 O LYS A 17 -2.630 -9.175 4.313 1.00 0.54 O ATOM 274 CB LYS A 17 -5.368 -7.240 3.874 1.00 13.32 C ATOM 275 CG LYS A 17 -5.621 -7.705 5.287 1.00 43.13 C ATOM 276 CD LYS A 17 -7.106 -7.656 5.599 1.00 63.52 C ATOM 277 CE LYS A 17 -7.430 -8.295 6.938 1.00 60.34 C ATOM 278 NZ LYS A 17 -8.897 -8.373 7.162 1.00 3.32 N ATOM 0 H LYS A 17 -4.734 -6.452 1.716 1.00 22.01 H new ATOM 0 HA LYS A 17 -3.254 -6.780 4.016 1.00 31.11 H new ATOM 0 HB2 LYS A 17 -5.666 -6.195 3.793 1.00 13.32 H new ATOM 0 HB3 LYS A 17 -6.010 -7.808 3.201 1.00 13.32 H new ATOM 0 HG2 LYS A 17 -5.249 -8.721 5.415 1.00 43.13 H new ATOM 0 HG3 LYS A 17 -5.074 -7.075 5.988 1.00 43.13 H new ATOM 0 HD2 LYS A 17 -7.441 -6.619 5.602 1.00 63.52 H new ATOM 0 HD3 LYS A 17 -7.659 -8.167 4.811 1.00 63.52 H new ATOM 0 HE2 LYS A 17 -7.001 -9.296 6.978 1.00 60.34 H new ATOM 0 HE3 LYS A 17 -6.968 -7.718 7.739 1.00 60.34 H new ATOM 0 HZ1 LYS A 17 -9.084 -8.814 8.085 1.00 3.32 H new ATOM 0 HZ2 LYS A 17 -9.302 -7.415 7.148 1.00 3.32 H new ATOM 0 HZ3 LYS A 17 -9.333 -8.944 6.410 1.00 3.32 H new ATOM 292 N SER A 18 -4.086 -9.654 2.663 1.00 14.11 N ATOM 293 CA SER A 18 -3.827 -11.081 2.686 1.00 13.44 C ATOM 294 C SER A 18 -2.422 -11.391 2.176 1.00 12.11 C ATOM 295 O SER A 18 -1.738 -12.266 2.711 1.00 71.13 O ATOM 296 CB SER A 18 -4.872 -11.808 1.836 1.00 51.32 C ATOM 297 OG SER A 18 -6.188 -11.435 2.218 1.00 4.22 O ATOM 0 H SER A 18 -4.758 -9.360 1.954 1.00 14.11 H new ATOM 0 HA SER A 18 -3.894 -11.429 3.717 1.00 13.44 H new ATOM 0 HB2 SER A 18 -4.715 -11.575 0.783 1.00 51.32 H new ATOM 0 HB3 SER A 18 -4.749 -12.886 1.946 1.00 51.32 H new ATOM 0 HG SER A 18 -6.434 -10.599 1.769 1.00 4.22 H new ATOM 303 N PHE A 19 -1.983 -10.662 1.157 1.00 40.13 N ATOM 304 CA PHE A 19 -0.710 -10.975 0.519 1.00 71.10 C ATOM 305 C PHE A 19 0.465 -10.505 1.376 1.00 3.24 C ATOM 306 O PHE A 19 1.442 -11.235 1.570 1.00 43.23 O ATOM 307 CB PHE A 19 -0.630 -10.368 -0.882 1.00 4.35 C ATOM 308 CG PHE A 19 0.381 -11.057 -1.750 1.00 61.23 C ATOM 309 CD1 PHE A 19 0.038 -12.201 -2.452 1.00 54.50 C ATOM 310 CD2 PHE A 19 1.676 -10.580 -1.849 1.00 72.11 C ATOM 311 CE1 PHE A 19 0.966 -12.852 -3.241 1.00 24.21 C ATOM 312 CE2 PHE A 19 2.608 -11.230 -2.633 1.00 54.53 C ATOM 313 CZ PHE A 19 2.253 -12.367 -3.327 1.00 44.14 C ATOM 0 H PHE A 19 -2.479 -9.864 0.760 1.00 40.13 H new ATOM 0 HA PHE A 19 -0.649 -12.059 0.422 1.00 71.10 H new ATOM 0 HB2 PHE A 19 -1.610 -10.425 -1.356 1.00 4.35 H new ATOM 0 HB3 PHE A 19 -0.376 -9.311 -0.803 1.00 4.35 H new ATOM 0 HD1 PHE A 19 -0.968 -12.589 -2.381 1.00 54.50 H new ATOM 0 HD2 PHE A 19 1.961 -9.690 -1.307 1.00 72.11 H new ATOM 0 HE1 PHE A 19 0.684 -13.739 -3.789 1.00 24.21 H new ATOM 0 HE2 PHE A 19 3.616 -10.848 -2.703 1.00 54.53 H new ATOM 0 HZ PHE A 19 2.983 -12.877 -3.938 1.00 44.14 H new ATOM 323 N VAL A 20 0.363 -9.286 1.890 1.00 73.11 N ATOM 324 CA VAL A 20 1.383 -8.729 2.764 1.00 25.41 C ATOM 325 C VAL A 20 1.532 -9.565 4.033 1.00 24.31 C ATOM 326 O VAL A 20 2.626 -9.708 4.561 1.00 40.11 O ATOM 327 CB VAL A 20 1.078 -7.258 3.121 1.00 34.31 C ATOM 328 CG1 VAL A 20 2.012 -6.759 4.206 1.00 12.43 C ATOM 329 CG2 VAL A 20 1.196 -6.384 1.885 1.00 23.53 C ATOM 0 H VAL A 20 -0.423 -8.661 1.714 1.00 73.11 H new ATOM 0 HA VAL A 20 2.327 -8.755 2.220 1.00 25.41 H new ATOM 0 HB VAL A 20 0.057 -7.203 3.499 1.00 34.31 H new ATOM 0 HG11 VAL A 20 1.777 -5.721 4.439 1.00 12.43 H new ATOM 0 HG12 VAL A 20 1.889 -7.369 5.101 1.00 12.43 H new ATOM 0 HG13 VAL A 20 3.043 -6.828 3.859 1.00 12.43 H new ATOM 0 HG21 VAL A 20 0.979 -5.349 2.149 1.00 23.53 H new ATOM 0 HG22 VAL A 20 2.208 -6.452 1.487 1.00 23.53 H new ATOM 0 HG23 VAL A 20 0.486 -6.723 1.131 1.00 23.53 H new ATOM 339 N ARG A 21 0.439 -10.132 4.513 1.00 13.21 N ATOM 340 CA ARG A 21 0.498 -11.018 5.670 1.00 33.21 C ATOM 341 C ARG A 21 1.436 -12.200 5.402 1.00 10.10 C ATOM 342 O ARG A 21 2.066 -12.732 6.316 1.00 41.55 O ATOM 343 CB ARG A 21 -0.913 -11.502 6.045 1.00 54.21 C ATOM 344 CG ARG A 21 -0.937 -12.565 7.136 1.00 31.30 C ATOM 345 CD ARG A 21 -0.918 -13.965 6.543 1.00 21.13 C ATOM 346 NE ARG A 21 -0.603 -14.994 7.530 1.00 54.22 N ATOM 347 CZ ARG A 21 -1.284 -16.130 7.652 1.00 32.44 C ATOM 348 NH1 ARG A 21 -2.407 -16.303 6.964 1.00 55.32 N ATOM 349 NH2 ARG A 21 -0.863 -17.076 8.480 1.00 13.51 N ATOM 0 H ARG A 21 -0.495 -9.998 4.125 1.00 13.21 H new ATOM 0 HA ARG A 21 0.901 -10.460 6.515 1.00 33.21 H new ATOM 0 HB2 ARG A 21 -1.503 -10.647 6.373 1.00 54.21 H new ATOM 0 HB3 ARG A 21 -1.397 -11.901 5.154 1.00 54.21 H new ATOM 0 HG2 ARG A 21 -0.077 -12.434 7.793 1.00 31.30 H new ATOM 0 HG3 ARG A 21 -1.829 -12.440 7.750 1.00 31.30 H new ATOM 0 HD2 ARG A 21 -1.890 -14.180 6.099 1.00 21.13 H new ATOM 0 HD3 ARG A 21 -0.184 -14.004 5.738 1.00 21.13 H new ATOM 0 HE ARG A 21 0.182 -14.833 8.161 1.00 54.22 H new ATOM 0 HH11 ARG A 21 -2.744 -15.566 6.345 1.00 55.32 H new ATOM 0 HH12 ARG A 21 -2.932 -17.173 7.055 1.00 55.32 H new ATOM 0 HH21 ARG A 21 -0.014 -16.934 9.027 1.00 13.51 H new ATOM 0 HH22 ARG A 21 -1.388 -17.946 8.570 1.00 13.51 H new ATOM 363 N LYS A 22 1.544 -12.587 4.140 1.00 12.45 N ATOM 364 CA LYS A 22 2.331 -13.747 3.766 1.00 43.04 C ATOM 365 C LYS A 22 3.778 -13.367 3.434 1.00 62.43 C ATOM 366 O LYS A 22 4.710 -13.812 4.101 1.00 35.10 O ATOM 367 CB LYS A 22 1.676 -14.450 2.576 1.00 3.53 C ATOM 368 CG LYS A 22 2.304 -15.791 2.236 1.00 0.43 C ATOM 369 CD LYS A 22 1.539 -16.490 1.124 1.00 52.31 C ATOM 370 CE LYS A 22 2.105 -17.871 0.830 1.00 40.35 C ATOM 371 NZ LYS A 22 1.335 -18.570 -0.232 1.00 12.42 N ATOM 0 H LYS A 22 1.094 -12.112 3.357 1.00 12.45 H new ATOM 0 HA LYS A 22 2.362 -14.427 4.618 1.00 43.04 H new ATOM 0 HB2 LYS A 22 0.618 -14.599 2.791 1.00 3.53 H new ATOM 0 HB3 LYS A 22 1.736 -13.799 1.703 1.00 3.53 H new ATOM 0 HG2 LYS A 22 3.340 -15.643 1.931 1.00 0.43 H new ATOM 0 HG3 LYS A 22 2.320 -16.424 3.123 1.00 0.43 H new ATOM 0 HD2 LYS A 22 0.490 -16.580 1.405 1.00 52.31 H new ATOM 0 HD3 LYS A 22 1.576 -15.882 0.220 1.00 52.31 H new ATOM 0 HE2 LYS A 22 3.147 -17.779 0.522 1.00 40.35 H new ATOM 0 HE3 LYS A 22 2.093 -18.470 1.741 1.00 40.35 H new ATOM 0 HZ1 LYS A 22 1.752 -19.507 -0.403 1.00 12.42 H new ATOM 0 HZ2 LYS A 22 0.347 -18.681 0.072 1.00 12.42 H new ATOM 0 HZ3 LYS A 22 1.367 -18.011 -1.109 1.00 12.42 H new ATOM 385 N TYR A 23 3.963 -12.535 2.413 1.00 22.55 N ATOM 386 CA TYR A 23 5.311 -12.208 1.933 1.00 3.24 C ATOM 387 C TYR A 23 5.787 -10.842 2.424 1.00 54.21 C ATOM 388 O TYR A 23 6.937 -10.464 2.190 1.00 31.51 O ATOM 389 CB TYR A 23 5.356 -12.231 0.405 1.00 32.33 C ATOM 390 CG TYR A 23 5.289 -13.613 -0.204 1.00 62.54 C ATOM 391 CD1 TYR A 23 6.429 -14.399 -0.306 1.00 14.22 C ATOM 392 CD2 TYR A 23 4.096 -14.124 -0.698 1.00 53.02 C ATOM 393 CE1 TYR A 23 6.382 -15.655 -0.873 1.00 51.24 C ATOM 394 CE2 TYR A 23 4.041 -15.383 -1.265 1.00 4.31 C ATOM 395 CZ TYR A 23 5.188 -16.141 -1.354 1.00 64.23 C ATOM 396 OH TYR A 23 5.140 -17.395 -1.920 1.00 60.23 O ATOM 0 H TYR A 23 3.208 -12.077 1.903 1.00 22.55 H new ATOM 0 HA TYR A 23 5.979 -12.967 2.339 1.00 3.24 H new ATOM 0 HB2 TYR A 23 4.526 -11.638 0.021 1.00 32.33 H new ATOM 0 HB3 TYR A 23 6.274 -11.746 0.074 1.00 32.33 H new ATOM 0 HD1 TYR A 23 7.370 -14.020 0.065 1.00 14.22 H new ATOM 0 HD2 TYR A 23 3.197 -13.528 -0.638 1.00 53.02 H new ATOM 0 HE1 TYR A 23 7.278 -16.254 -0.939 1.00 51.24 H new ATOM 0 HE2 TYR A 23 3.104 -15.771 -1.636 1.00 4.31 H new ATOM 0 HH TYR A 23 4.224 -17.589 -2.208 1.00 60.23 H new ATOM 406 N ARG A 24 4.892 -10.102 3.077 1.00 64.31 N ATOM 407 CA ARG A 24 5.179 -8.742 3.579 1.00 43.31 C ATOM 408 C ARG A 24 5.360 -7.745 2.436 1.00 14.15 C ATOM 409 O ARG A 24 5.569 -6.552 2.663 1.00 15.42 O ATOM 410 CB ARG A 24 6.412 -8.733 4.492 1.00 71.11 C ATOM 411 CG ARG A 24 6.253 -9.615 5.720 1.00 25.54 C ATOM 412 CD ARG A 24 4.921 -9.353 6.397 1.00 25.53 C ATOM 413 NE ARG A 24 4.719 -10.182 7.583 1.00 5.12 N ATOM 414 CZ ARG A 24 3.556 -10.288 8.226 1.00 52.43 C ATOM 415 NH1 ARG A 24 2.504 -9.579 7.832 1.00 13.43 N ATOM 416 NH2 ARG A 24 3.447 -11.105 9.262 1.00 15.42 N ATOM 0 H ARG A 24 3.944 -10.421 3.277 1.00 64.31 H new ATOM 0 HA ARG A 24 4.314 -8.431 4.165 1.00 43.31 H new ATOM 0 HB2 ARG A 24 7.280 -9.066 3.923 1.00 71.11 H new ATOM 0 HB3 ARG A 24 6.613 -7.710 4.811 1.00 71.11 H new ATOM 0 HG2 ARG A 24 6.321 -10.664 5.432 1.00 25.54 H new ATOM 0 HG3 ARG A 24 7.067 -9.424 6.420 1.00 25.54 H new ATOM 0 HD2 ARG A 24 4.862 -8.302 6.679 1.00 25.53 H new ATOM 0 HD3 ARG A 24 4.115 -9.538 5.687 1.00 25.53 H new ATOM 0 HE ARG A 24 5.515 -10.711 7.940 1.00 5.12 H new ATOM 0 HH11 ARG A 24 2.583 -8.949 7.034 1.00 13.43 H new ATOM 0 HH12 ARG A 24 1.617 -9.664 8.328 1.00 13.43 H new ATOM 0 HH21 ARG A 24 4.252 -11.652 9.567 1.00 15.42 H new ATOM 0 HH22 ARG A 24 2.558 -11.187 9.755 1.00 15.42 H new ATOM 430 N ARG A 25 5.245 -8.255 1.220 1.00 14.12 N ATOM 431 CA ARG A 25 5.440 -7.498 -0.011 1.00 35.40 C ATOM 432 C ARG A 25 4.954 -8.337 -1.182 1.00 22.13 C ATOM 433 O ARG A 25 4.633 -9.510 -1.008 1.00 25.12 O ATOM 434 CB ARG A 25 6.923 -7.160 -0.223 1.00 2.32 C ATOM 435 CG ARG A 25 7.381 -5.881 0.449 1.00 63.52 C ATOM 436 CD ARG A 25 8.875 -5.686 0.291 1.00 34.34 C ATOM 437 NE ARG A 25 9.278 -4.322 0.618 1.00 23.14 N ATOM 438 CZ ARG A 25 10.533 -3.886 0.607 1.00 72.04 C ATOM 439 NH1 ARG A 25 11.537 -4.716 0.346 1.00 33.11 N ATOM 440 NH2 ARG A 25 10.779 -2.612 0.867 1.00 12.31 N ATOM 0 H ARG A 25 5.007 -9.233 1.055 1.00 14.12 H new ATOM 0 HA ARG A 25 4.879 -6.566 0.059 1.00 35.40 H new ATOM 0 HB2 ARG A 25 7.527 -7.987 0.149 1.00 2.32 H new ATOM 0 HB3 ARG A 25 7.115 -7.082 -1.293 1.00 2.32 H new ATOM 0 HG2 ARG A 25 6.853 -5.031 0.018 1.00 63.52 H new ATOM 0 HG3 ARG A 25 7.125 -5.911 1.508 1.00 63.52 H new ATOM 0 HD2 ARG A 25 9.404 -6.387 0.937 1.00 34.34 H new ATOM 0 HD3 ARG A 25 9.166 -5.916 -0.734 1.00 34.34 H new ATOM 0 HE ARG A 25 8.546 -3.658 0.872 1.00 23.14 H new ATOM 0 HH11 ARG A 25 11.348 -5.699 0.151 1.00 33.11 H new ATOM 0 HH12 ARG A 25 12.496 -4.370 0.340 1.00 33.11 H new ATOM 0 HH21 ARG A 25 10.009 -1.976 1.073 1.00 12.31 H new ATOM 0 HH22 ARG A 25 11.739 -2.266 0.861 1.00 12.31 H new ATOM 454 N PHE A 26 4.905 -7.742 -2.363 1.00 2.13 N ATOM 455 CA PHE A 26 4.601 -8.484 -3.578 1.00 21.52 C ATOM 456 C PHE A 26 5.678 -8.240 -4.632 1.00 42.22 C ATOM 457 O PHE A 26 5.576 -7.332 -5.450 1.00 64.42 O ATOM 458 CB PHE A 26 3.192 -8.161 -4.117 1.00 71.45 C ATOM 459 CG PHE A 26 2.857 -6.693 -4.229 1.00 42.30 C ATOM 460 CD1 PHE A 26 2.506 -5.959 -3.105 1.00 61.35 C ATOM 461 CD2 PHE A 26 2.868 -6.056 -5.461 1.00 33.41 C ATOM 462 CE1 PHE A 26 2.176 -4.621 -3.210 1.00 44.02 C ATOM 463 CE2 PHE A 26 2.543 -4.718 -5.570 1.00 52.34 C ATOM 464 CZ PHE A 26 2.196 -4.000 -4.443 1.00 71.44 C ATOM 0 H PHE A 26 5.072 -6.746 -2.507 1.00 2.13 H new ATOM 0 HA PHE A 26 4.600 -9.545 -3.330 1.00 21.52 H new ATOM 0 HB2 PHE A 26 3.086 -8.616 -5.102 1.00 71.45 H new ATOM 0 HB3 PHE A 26 2.456 -8.635 -3.467 1.00 71.45 H new ATOM 0 HD1 PHE A 26 2.491 -6.439 -2.137 1.00 61.35 H new ATOM 0 HD2 PHE A 26 3.134 -6.614 -6.347 1.00 33.41 H new ATOM 0 HE1 PHE A 26 1.903 -4.061 -2.328 1.00 44.02 H new ATOM 0 HE2 PHE A 26 2.560 -4.234 -6.535 1.00 52.34 H new ATOM 0 HZ PHE A 26 1.941 -2.954 -4.526 1.00 71.44 H new ATOM 557 N ASN A 33 -4.566 -4.847 -10.189 1.00 4.14 N ATOM 558 CA ASN A 33 -4.949 -3.914 -9.132 1.00 34.43 C ATOM 559 C ASN A 33 -3.748 -3.480 -8.297 1.00 4.21 C ATOM 560 O ASN A 33 -3.470 -2.290 -8.168 1.00 70.03 O ATOM 561 CB ASN A 33 -5.997 -4.562 -8.218 1.00 44.32 C ATOM 562 CG ASN A 33 -7.273 -4.921 -8.949 1.00 14.11 C ATOM 563 OD1 ASN A 33 -7.379 -5.994 -9.539 1.00 53.33 O ATOM 564 ND2 ASN A 33 -8.260 -4.042 -8.895 1.00 72.45 N ATOM 0 HA ASN A 33 -5.367 -3.028 -9.611 1.00 34.43 H new ATOM 0 HB2 ASN A 33 -5.575 -5.462 -7.770 1.00 44.32 H new ATOM 0 HB3 ASN A 33 -6.232 -3.879 -7.401 1.00 44.32 H new ATOM 0 HD21 ASN A 33 -9.149 -4.244 -9.353 1.00 72.45 H new ATOM 0 HD22 ASN A 33 -8.133 -3.162 -8.395 1.00 72.45 H new ATOM 571 N LEU A 34 -3.030 -4.451 -7.746 1.00 51.12 N ATOM 572 CA LEU A 34 -1.941 -4.160 -6.820 1.00 25.40 C ATOM 573 C LEU A 34 -0.733 -3.563 -7.537 1.00 53.41 C ATOM 574 O LEU A 34 -0.077 -2.661 -7.013 1.00 74.23 O ATOM 575 CB LEU A 34 -1.530 -5.426 -6.073 1.00 23.12 C ATOM 576 CG LEU A 34 -2.600 -6.012 -5.146 1.00 3.21 C ATOM 577 CD1 LEU A 34 -2.198 -7.396 -4.664 1.00 4.31 C ATOM 578 CD2 LEU A 34 -2.833 -5.096 -3.954 1.00 62.13 C ATOM 0 H LEU A 34 -3.181 -5.444 -7.923 1.00 51.12 H new ATOM 0 HA LEU A 34 -2.305 -3.421 -6.107 1.00 25.40 H new ATOM 0 HB2 LEU A 34 -1.250 -6.185 -6.803 1.00 23.12 H new ATOM 0 HB3 LEU A 34 -0.640 -5.208 -5.482 1.00 23.12 H new ATOM 0 HG LEU A 34 -3.527 -6.097 -5.713 1.00 3.21 H new ATOM 0 HD11 LEU A 34 -2.973 -7.792 -4.007 1.00 4.31 H new ATOM 0 HD12 LEU A 34 -2.075 -8.058 -5.521 1.00 4.31 H new ATOM 0 HD13 LEU A 34 -1.257 -7.332 -4.117 1.00 4.31 H new ATOM 0 HD21 LEU A 34 -3.596 -5.528 -3.307 1.00 62.13 H new ATOM 0 HD22 LEU A 34 -1.904 -4.983 -3.395 1.00 62.13 H new ATOM 0 HD23 LEU A 34 -3.166 -4.119 -4.305 1.00 62.13 H new ATOM 590 N GLY A 35 -0.440 -4.067 -8.730 1.00 1.40 N ATOM 591 CA GLY A 35 0.667 -3.543 -9.510 1.00 33.33 C ATOM 592 C GLY A 35 0.501 -2.068 -9.805 1.00 24.52 C ATOM 593 O GLY A 35 1.442 -1.282 -9.670 1.00 43.00 O ATOM 0 H GLY A 35 -0.950 -4.831 -9.173 1.00 1.40 H new ATOM 0 HA2 GLY A 35 1.600 -3.702 -8.969 1.00 33.33 H new ATOM 0 HA3 GLY A 35 0.744 -4.094 -10.447 1.00 33.33 H new ATOM 597 N GLY A 36 -0.713 -1.689 -10.182 1.00 53.32 N ATOM 598 CA GLY A 36 -1.003 -0.299 -10.467 1.00 64.20 C ATOM 599 C GLY A 36 -1.092 0.516 -9.199 1.00 24.30 C ATOM 600 O GLY A 36 -0.698 1.683 -9.170 1.00 52.40 O ATOM 0 H GLY A 36 -1.504 -2.323 -10.296 1.00 53.32 H new ATOM 0 HA2 GLY A 36 -0.226 0.112 -11.112 1.00 64.20 H new ATOM 0 HA3 GLY A 36 -1.943 -0.227 -11.015 1.00 64.20 H new ATOM 604 N TRP A 37 -1.607 -0.116 -8.149 1.00 2.34 N ATOM 605 CA TRP A 37 -1.660 0.479 -6.821 1.00 4.34 C ATOM 606 C TRP A 37 -0.268 0.932 -6.402 1.00 72.43 C ATOM 607 O TRP A 37 -0.056 2.089 -6.024 1.00 21.31 O ATOM 608 CB TRP A 37 -2.182 -0.553 -5.826 1.00 54.53 C ATOM 609 CG TRP A 37 -2.729 0.060 -4.589 1.00 34.41 C ATOM 610 CD1 TRP A 37 -3.947 0.650 -4.458 1.00 14.14 C ATOM 611 CD2 TRP A 37 -2.093 0.145 -3.312 1.00 63.00 C ATOM 612 NE1 TRP A 37 -4.107 1.111 -3.184 1.00 45.54 N ATOM 613 CE2 TRP A 37 -2.985 0.805 -2.452 1.00 20.24 C ATOM 614 CE3 TRP A 37 -0.856 -0.273 -2.809 1.00 32.32 C ATOM 615 CZ2 TRP A 37 -2.680 1.058 -1.117 1.00 34.23 C ATOM 616 CZ3 TRP A 37 -0.557 -0.020 -1.485 1.00 60.25 C ATOM 617 CH2 TRP A 37 -1.466 0.639 -0.652 1.00 31.21 C ATOM 0 H TRP A 37 -1.999 -1.056 -8.197 1.00 2.34 H new ATOM 0 HA TRP A 37 -2.326 1.341 -6.838 1.00 4.34 H new ATOM 0 HB2 TRP A 37 -2.959 -1.150 -6.304 1.00 54.53 H new ATOM 0 HB3 TRP A 37 -1.374 -1.235 -5.561 1.00 54.53 H new ATOM 0 HD1 TRP A 37 -4.680 0.740 -5.246 1.00 14.14 H new ATOM 0 HE1 TRP A 37 -4.928 1.604 -2.831 1.00 45.54 H new ATOM 0 HE3 TRP A 37 -0.148 -0.784 -3.445 1.00 32.32 H new ATOM 0 HZ2 TRP A 37 -3.380 1.568 -0.471 1.00 34.23 H new ATOM 0 HZ3 TRP A 37 0.395 -0.337 -1.086 1.00 60.25 H new ATOM 0 HH2 TRP A 37 -1.203 0.820 0.380 1.00 31.21 H new ATOM 628 N CYS A 38 0.676 0.004 -6.501 1.00 14.24 N ATOM 629 CA CYS A 38 2.064 0.262 -6.150 1.00 2.34 C ATOM 630 C CYS A 38 2.667 1.343 -7.046 1.00 55.53 C ATOM 631 O CYS A 38 3.308 2.273 -6.559 1.00 11.14 O ATOM 632 CB CYS A 38 2.876 -1.031 -6.268 1.00 41.53 C ATOM 633 SG CYS A 38 4.603 -0.876 -5.755 1.00 22.55 S ATOM 0 H CYS A 38 0.500 -0.946 -6.826 1.00 14.24 H new ATOM 0 HA CYS A 38 2.097 0.619 -5.121 1.00 2.34 H new ATOM 0 HB2 CYS A 38 2.398 -1.803 -5.664 1.00 41.53 H new ATOM 0 HB3 CYS A 38 2.846 -1.372 -7.303 1.00 41.53 H new ATOM 0 HG CYS A 38 5.201 -2.022 -5.891 1.00 22.55 H new ATOM 639 N HIS A 39 2.441 1.230 -8.355 1.00 0.30 N ATOM 640 CA HIS A 39 3.009 2.173 -9.322 1.00 51.41 C ATOM 641 C HIS A 39 2.611 3.614 -9.011 1.00 33.34 C ATOM 642 O HIS A 39 3.453 4.514 -9.019 1.00 70.33 O ATOM 643 CB HIS A 39 2.591 1.809 -10.751 1.00 35.41 C ATOM 644 CG HIS A 39 3.370 0.660 -11.326 1.00 5.23 C ATOM 645 ND1 HIS A 39 2.819 -0.290 -12.160 1.00 31.32 N ATOM 646 CD2 HIS A 39 4.676 0.319 -11.192 1.00 73.23 C ATOM 647 CE1 HIS A 39 3.747 -1.161 -12.506 1.00 33.21 C ATOM 648 NE2 HIS A 39 4.882 -0.817 -11.933 1.00 20.33 N ATOM 0 H HIS A 39 1.869 0.495 -8.771 1.00 0.30 H new ATOM 0 HA HIS A 39 4.093 2.099 -9.241 1.00 51.41 H new ATOM 0 HB2 HIS A 39 1.530 1.559 -10.759 1.00 35.41 H new ATOM 0 HB3 HIS A 39 2.718 2.681 -11.392 1.00 35.41 H new ATOM 0 HD2 HIS A 39 5.417 0.845 -10.609 1.00 73.23 H new ATOM 0 HE1 HIS A 39 3.601 -2.014 -13.152 1.00 33.21 H new ATOM 0 HE2 HIS A 39 5.768 -1.314 -12.025 1.00 20.33 H new ATOM 657 N THR A 40 1.336 3.821 -8.720 1.00 30.45 N ATOM 658 CA THR A 40 0.828 5.147 -8.413 1.00 22.22 C ATOM 659 C THR A 40 1.434 5.700 -7.119 1.00 64.01 C ATOM 660 O THR A 40 1.918 6.833 -7.080 1.00 41.22 O ATOM 661 CB THR A 40 -0.710 5.126 -8.286 1.00 21.54 C ATOM 662 OG1 THR A 40 -1.295 4.630 -9.497 1.00 54.24 O ATOM 663 CG2 THR A 40 -1.252 6.516 -7.990 1.00 12.54 C ATOM 0 H THR A 40 0.632 3.083 -8.690 1.00 30.45 H new ATOM 0 HA THR A 40 1.118 5.799 -9.237 1.00 22.22 H new ATOM 0 HB THR A 40 -0.973 4.468 -7.457 1.00 21.54 H new ATOM 0 HG1 THR A 40 -1.193 3.656 -9.535 1.00 54.24 H new ATOM 0 HG21 THR A 40 -2.338 6.473 -7.905 1.00 12.54 H new ATOM 0 HG22 THR A 40 -0.829 6.879 -7.053 1.00 12.54 H new ATOM 0 HG23 THR A 40 -0.978 7.193 -8.799 1.00 12.54 H new ATOM 671 N GLN A 41 1.432 4.895 -6.069 1.00 24.23 N ATOM 672 CA GLN A 41 1.799 5.386 -4.750 1.00 3.41 C ATOM 673 C GLN A 41 3.305 5.379 -4.503 1.00 53.32 C ATOM 674 O GLN A 41 3.794 6.157 -3.684 1.00 71.44 O ATOM 675 CB GLN A 41 1.054 4.610 -3.681 1.00 42.13 C ATOM 676 CG GLN A 41 -0.360 5.127 -3.498 1.00 70.23 C ATOM 677 CD GLN A 41 -1.312 4.072 -3.001 1.00 24.20 C ATOM 678 OE1 GLN A 41 -1.487 3.888 -1.800 1.00 2.42 O ATOM 679 NE2 GLN A 41 -1.943 3.381 -3.932 1.00 15.40 N ATOM 0 H GLN A 41 1.183 3.907 -6.103 1.00 24.23 H new ATOM 0 HA GLN A 41 1.501 6.433 -4.701 1.00 3.41 H new ATOM 0 HB2 GLN A 41 1.024 3.555 -3.951 1.00 42.13 H new ATOM 0 HB3 GLN A 41 1.593 4.682 -2.736 1.00 42.13 H new ATOM 0 HG2 GLN A 41 -0.349 5.959 -2.794 1.00 70.23 H new ATOM 0 HG3 GLN A 41 -0.724 5.518 -4.448 1.00 70.23 H new ATOM 0 HE21 GLN A 41 -1.763 3.571 -4.918 1.00 15.40 H new ATOM 0 HE22 GLN A 41 -2.610 2.657 -3.665 1.00 15.40 H new ATOM 688 N ARG A 42 4.047 4.528 -5.209 1.00 11.34 N ATOM 689 CA ARG A 42 5.506 4.568 -5.132 1.00 30.34 C ATOM 690 C ARG A 42 5.987 5.916 -5.656 1.00 13.14 C ATOM 691 O ARG A 42 6.973 6.475 -5.178 1.00 30.34 O ATOM 692 CB ARG A 42 6.135 3.407 -5.927 1.00 73.04 C ATOM 693 CG ARG A 42 7.652 3.290 -5.778 1.00 21.51 C ATOM 694 CD ARG A 42 8.406 4.189 -6.751 1.00 70.32 C ATOM 695 NE ARG A 42 8.442 3.640 -8.106 1.00 11.53 N ATOM 696 CZ ARG A 42 7.685 4.074 -9.115 1.00 14.05 C ATOM 697 NH1 ARG A 42 6.833 5.075 -8.932 1.00 40.33 N ATOM 698 NH2 ARG A 42 7.797 3.519 -10.311 1.00 31.22 N ATOM 0 H ARG A 42 3.670 3.813 -5.831 1.00 11.34 H new ATOM 0 HA ARG A 42 5.818 4.450 -4.094 1.00 30.34 H new ATOM 0 HB2 ARG A 42 5.677 2.472 -5.605 1.00 73.04 H new ATOM 0 HB3 ARG A 42 5.894 3.533 -6.983 1.00 73.04 H new ATOM 0 HG2 ARG A 42 7.934 3.548 -4.757 1.00 21.51 H new ATOM 0 HG3 ARG A 42 7.951 2.254 -5.940 1.00 21.51 H new ATOM 0 HD2 ARG A 42 7.935 5.172 -6.773 1.00 70.32 H new ATOM 0 HD3 ARG A 42 9.426 4.332 -6.393 1.00 70.32 H new ATOM 0 HE ARG A 42 9.089 2.874 -8.292 1.00 11.53 H new ATOM 0 HH11 ARG A 42 6.754 5.517 -8.016 1.00 40.33 H new ATOM 0 HH12 ARG A 42 6.257 5.403 -9.707 1.00 40.33 H new ATOM 0 HH21 ARG A 42 8.462 2.760 -10.461 1.00 31.22 H new ATOM 0 HH22 ARG A 42 7.219 3.850 -11.083 1.00 31.22 H new ATOM 712 N LYS A 43 5.256 6.437 -6.631 1.00 64.13 N ATOM 713 CA LYS A 43 5.513 7.759 -7.174 1.00 74.53 C ATOM 714 C LYS A 43 5.343 8.827 -6.092 1.00 13.42 C ATOM 715 O LYS A 43 6.221 9.662 -5.889 1.00 23.43 O ATOM 716 CB LYS A 43 4.565 8.023 -8.347 1.00 53.32 C ATOM 717 CG LYS A 43 4.435 9.482 -8.720 1.00 74.22 C ATOM 718 CD LYS A 43 3.498 9.666 -9.898 1.00 3.30 C ATOM 719 CE LYS A 43 3.075 11.114 -10.027 1.00 63.31 C ATOM 720 NZ LYS A 43 2.400 11.389 -11.321 1.00 32.13 N ATOM 0 H LYS A 43 4.470 5.954 -7.066 1.00 64.13 H new ATOM 0 HA LYS A 43 6.542 7.804 -7.531 1.00 74.53 H new ATOM 0 HB2 LYS A 43 4.916 7.467 -9.216 1.00 53.32 H new ATOM 0 HB3 LYS A 43 3.578 7.634 -8.097 1.00 53.32 H new ATOM 0 HG2 LYS A 43 4.064 10.047 -7.865 1.00 74.22 H new ATOM 0 HG3 LYS A 43 5.417 9.886 -8.967 1.00 74.22 H new ATOM 0 HD2 LYS A 43 3.991 9.343 -10.815 1.00 3.30 H new ATOM 0 HD3 LYS A 43 2.618 9.035 -9.771 1.00 3.30 H new ATOM 0 HE2 LYS A 43 2.403 11.369 -9.207 1.00 63.31 H new ATOM 0 HE3 LYS A 43 3.951 11.756 -9.932 1.00 63.31 H new ATOM 0 HZ1 LYS A 43 2.128 12.392 -11.365 1.00 32.13 H new ATOM 0 HZ2 LYS A 43 3.049 11.172 -12.104 1.00 32.13 H new ATOM 0 HZ3 LYS A 43 1.549 10.796 -11.402 1.00 32.13 H new ATOM 734 N MET A 44 4.213 8.780 -5.394 1.00 20.31 N ATOM 735 CA MET A 44 3.936 9.714 -4.301 1.00 63.00 C ATOM 736 C MET A 44 4.970 9.571 -3.190 1.00 75.32 C ATOM 737 O MET A 44 5.319 10.547 -2.528 1.00 14.31 O ATOM 738 CB MET A 44 2.539 9.470 -3.728 1.00 61.23 C ATOM 739 CG MET A 44 1.479 9.240 -4.788 1.00 11.22 C ATOM 740 SD MET A 44 1.469 10.522 -6.051 1.00 3.31 S ATOM 741 CE MET A 44 0.401 9.756 -7.261 1.00 23.32 C ATOM 0 H MET A 44 3.469 8.103 -5.565 1.00 20.31 H new ATOM 0 HA MET A 44 3.988 10.725 -4.706 1.00 63.00 H new ATOM 0 HB2 MET A 44 2.573 8.604 -3.066 1.00 61.23 H new ATOM 0 HB3 MET A 44 2.251 10.326 -3.118 1.00 61.23 H new ATOM 0 HG2 MET A 44 1.647 8.272 -5.260 1.00 11.22 H new ATOM 0 HG3 MET A 44 0.499 9.197 -4.313 1.00 11.22 H new ATOM 0 HE1 MET A 44 -0.056 10.526 -7.883 1.00 23.32 H new ATOM 0 HE2 MET A 44 0.986 9.083 -7.888 1.00 23.32 H new ATOM 0 HE3 MET A 44 -0.380 9.191 -6.752 1.00 23.32 H new ATOM 751 N ARG A 45 5.438 8.345 -2.986 1.00 34.42 N ATOM 752 CA ARG A 45 6.484 8.059 -2.003 1.00 31.01 C ATOM 753 C ARG A 45 7.756 8.803 -2.385 1.00 42.43 C ATOM 754 O ARG A 45 8.373 9.474 -1.560 1.00 31.23 O ATOM 755 CB ARG A 45 6.740 6.543 -1.950 1.00 25.43 C ATOM 756 CG ARG A 45 7.528 6.047 -0.734 1.00 61.31 C ATOM 757 CD ARG A 45 9.013 6.382 -0.813 1.00 15.33 C ATOM 758 NE ARG A 45 9.798 5.598 0.141 1.00 52.41 N ATOM 759 CZ ARG A 45 10.751 6.097 0.931 1.00 11.32 C ATOM 760 NH1 ARG A 45 11.033 7.398 0.921 1.00 10.33 N ATOM 761 NH2 ARG A 45 11.420 5.289 1.738 1.00 13.41 N ATOM 0 H ARG A 45 5.107 7.524 -3.492 1.00 34.42 H new ATOM 0 HA ARG A 45 6.165 8.394 -1.016 1.00 31.01 H new ATOM 0 HB2 ARG A 45 5.779 6.029 -1.972 1.00 25.43 H new ATOM 0 HB3 ARG A 45 7.278 6.252 -2.852 1.00 25.43 H new ATOM 0 HG2 ARG A 45 7.108 6.489 0.170 1.00 61.31 H new ATOM 0 HG3 ARG A 45 7.408 4.967 -0.646 1.00 61.31 H new ATOM 0 HD2 ARG A 45 9.375 6.193 -1.824 1.00 15.33 H new ATOM 0 HD3 ARG A 45 9.157 7.444 -0.616 1.00 15.33 H new ATOM 0 HE ARG A 45 9.603 4.599 0.207 1.00 52.41 H new ATOM 0 HH11 ARG A 45 10.518 8.027 0.304 1.00 10.33 H new ATOM 0 HH12 ARG A 45 11.764 7.766 1.530 1.00 10.33 H new ATOM 0 HH21 ARG A 45 11.206 4.292 1.753 1.00 13.41 H new ATOM 0 HH22 ARG A 45 12.150 5.663 2.344 1.00 13.41 H new ATOM 775 N LYS A 46 8.123 8.683 -3.653 1.00 24.13 N ATOM 776 CA LYS A 46 9.313 9.336 -4.186 1.00 61.23 C ATOM 777 C LYS A 46 9.153 10.853 -4.184 1.00 3.32 C ATOM 778 O LYS A 46 10.028 11.580 -3.714 1.00 22.31 O ATOM 779 CB LYS A 46 9.558 8.852 -5.616 1.00 4.20 C ATOM 780 CG LYS A 46 10.512 9.729 -6.399 1.00 41.11 C ATOM 781 CD LYS A 46 10.244 9.628 -7.884 1.00 74.13 C ATOM 782 CE LYS A 46 11.003 10.687 -8.653 1.00 63.43 C ATOM 783 NZ LYS A 46 12.472 10.465 -8.605 1.00 32.31 N ATOM 0 H LYS A 46 7.607 8.133 -4.340 1.00 24.13 H new ATOM 0 HA LYS A 46 10.162 9.079 -3.552 1.00 61.23 H new ATOM 0 HB2 LYS A 46 9.954 7.837 -5.584 1.00 4.20 H new ATOM 0 HB3 LYS A 46 8.605 8.806 -6.143 1.00 4.20 H new ATOM 0 HG2 LYS A 46 10.408 10.765 -6.076 1.00 41.11 H new ATOM 0 HG3 LYS A 46 11.540 9.432 -6.190 1.00 41.11 H new ATOM 0 HD2 LYS A 46 10.532 8.639 -8.241 1.00 74.13 H new ATOM 0 HD3 LYS A 46 9.176 9.735 -8.071 1.00 74.13 H new ATOM 0 HE2 LYS A 46 10.671 10.689 -9.691 1.00 63.43 H new ATOM 0 HE3 LYS A 46 10.771 11.670 -8.242 1.00 63.43 H new ATOM 0 HZ1 LYS A 46 12.954 11.213 -9.144 1.00 32.31 H new ATOM 0 HZ2 LYS A 46 12.794 10.488 -7.617 1.00 32.31 H new ATOM 0 HZ3 LYS A 46 12.697 9.539 -9.021 1.00 32.31 H new ATOM 797 N GLN A 47 8.027 11.319 -4.711 1.00 42.11 N ATOM 798 CA GLN A 47 7.722 12.745 -4.754 1.00 2.13 C ATOM 799 C GLN A 47 7.654 13.351 -3.356 1.00 13.33 C ATOM 800 O GLN A 47 8.000 14.515 -3.160 1.00 41.43 O ATOM 801 CB GLN A 47 6.398 12.981 -5.484 1.00 73.35 C ATOM 802 CG GLN A 47 6.474 12.759 -6.986 1.00 55.22 C ATOM 803 CD GLN A 47 5.152 13.024 -7.685 1.00 34.13 C ATOM 804 OE1 GLN A 47 5.122 13.457 -8.835 1.00 61.53 O ATOM 805 NE2 GLN A 47 4.048 12.753 -7.000 1.00 72.10 N ATOM 0 H GLN A 47 7.304 10.725 -5.118 1.00 42.11 H new ATOM 0 HA GLN A 47 8.531 13.236 -5.295 1.00 2.13 H new ATOM 0 HB2 GLN A 47 5.641 12.317 -5.066 1.00 73.35 H new ATOM 0 HB3 GLN A 47 6.067 14.002 -5.294 1.00 73.35 H new ATOM 0 HG2 GLN A 47 7.240 13.410 -7.407 1.00 55.22 H new ATOM 0 HG3 GLN A 47 6.785 11.733 -7.182 1.00 55.22 H new ATOM 0 HE21 GLN A 47 4.114 12.395 -6.047 1.00 72.10 H new ATOM 0 HE22 GLN A 47 3.134 12.903 -7.426 1.00 72.10 H new ATOM 814 N GLY A 48 7.220 12.555 -2.389 1.00 44.51 N ATOM 815 CA GLY A 48 7.108 13.041 -1.029 1.00 50.40 C ATOM 816 C GLY A 48 5.749 13.656 -0.757 1.00 60.35 C ATOM 817 O GLY A 48 5.646 14.694 -0.107 1.00 23.51 O ATOM 0 H GLY A 48 6.944 11.582 -2.522 1.00 44.51 H new ATOM 0 HA2 GLY A 48 7.280 12.219 -0.335 1.00 50.40 H new ATOM 0 HA3 GLY A 48 7.885 13.782 -0.843 1.00 50.40 H new ATOM 821 N LYS A 49 4.704 13.019 -1.269 1.00 34.30 N ATOM 822 CA LYS A 49 3.342 13.504 -1.068 1.00 61.44 C ATOM 823 C LYS A 49 2.407 12.380 -0.656 1.00 50.52 C ATOM 824 O LYS A 49 1.186 12.536 -0.663 1.00 55.15 O ATOM 825 CB LYS A 49 2.810 14.169 -2.330 1.00 10.44 C ATOM 826 CG LYS A 49 2.955 13.326 -3.586 1.00 74.40 C ATOM 827 CD LYS A 49 2.030 13.811 -4.690 1.00 44.44 C ATOM 828 CE LYS A 49 0.585 13.432 -4.403 1.00 75.01 C ATOM 829 NZ LYS A 49 -0.331 13.840 -5.501 1.00 22.12 N ATOM 0 H LYS A 49 4.771 12.167 -1.826 1.00 34.30 H new ATOM 0 HA LYS A 49 3.379 14.239 -0.264 1.00 61.44 H new ATOM 0 HB2 LYS A 49 1.756 14.407 -2.185 1.00 10.44 H new ATOM 0 HB3 LYS A 49 3.333 15.114 -2.478 1.00 10.44 H new ATOM 0 HG2 LYS A 49 3.988 13.362 -3.933 1.00 74.40 H new ATOM 0 HG3 LYS A 49 2.733 12.284 -3.354 1.00 74.40 H new ATOM 0 HD2 LYS A 49 2.112 14.893 -4.788 1.00 44.44 H new ATOM 0 HD3 LYS A 49 2.339 13.381 -5.642 1.00 44.44 H new ATOM 0 HE2 LYS A 49 0.516 12.354 -4.256 1.00 75.01 H new ATOM 0 HE3 LYS A 49 0.266 13.901 -3.472 1.00 75.01 H new ATOM 0 HZ1 LYS A 49 -1.304 13.562 -5.263 1.00 22.12 H new ATOM 0 HZ2 LYS A 49 -0.286 14.872 -5.625 1.00 22.12 H new ATOM 0 HZ3 LYS A 49 -0.044 13.372 -6.384 1.00 22.12 H new ATOM 843 N LEU A 50 2.986 11.243 -0.321 1.00 54.23 N ATOM 844 CA LEU A 50 2.208 10.117 0.189 1.00 63.33 C ATOM 845 C LEU A 50 1.579 10.488 1.533 1.00 31.04 C ATOM 846 O LEU A 50 2.206 11.167 2.349 1.00 62.21 O ATOM 847 CB LEU A 50 3.102 8.879 0.369 1.00 63.43 C ATOM 848 CG LEU A 50 2.925 7.749 -0.649 1.00 32.22 C ATOM 849 CD1 LEU A 50 3.771 6.554 -0.244 1.00 53.41 C ATOM 850 CD2 LEU A 50 1.468 7.336 -0.777 1.00 52.40 C ATOM 0 H LEU A 50 3.989 11.069 -0.390 1.00 54.23 H new ATOM 0 HA LEU A 50 1.424 9.885 -0.532 1.00 63.33 H new ATOM 0 HB2 LEU A 50 4.142 9.203 0.340 1.00 63.43 H new ATOM 0 HB3 LEU A 50 2.923 8.472 1.364 1.00 63.43 H new ATOM 0 HG LEU A 50 3.253 8.117 -1.621 1.00 32.22 H new ATOM 0 HD11 LEU A 50 3.641 5.753 -0.972 1.00 53.41 H new ATOM 0 HD12 LEU A 50 4.821 6.846 -0.209 1.00 53.41 H new ATOM 0 HD13 LEU A 50 3.459 6.204 0.740 1.00 53.41 H new ATOM 0 HD21 LEU A 50 1.381 6.532 -1.508 1.00 52.40 H new ATOM 0 HD22 LEU A 50 1.102 6.989 0.189 1.00 52.40 H new ATOM 0 HD23 LEU A 50 0.875 8.190 -1.104 1.00 52.40 H new ATOM 862 N PRO A 51 0.333 10.055 1.777 1.00 50.41 N ATOM 863 CA PRO A 51 -0.325 10.233 3.066 1.00 11.22 C ATOM 864 C PRO A 51 0.319 9.384 4.149 1.00 74.14 C ATOM 865 O PRO A 51 0.615 8.203 3.938 1.00 25.12 O ATOM 866 CB PRO A 51 -1.769 9.771 2.823 1.00 51.20 C ATOM 867 CG PRO A 51 -1.919 9.707 1.343 1.00 2.22 C ATOM 868 CD PRO A 51 -0.551 9.413 0.804 1.00 43.03 C ATOM 0 HA PRO A 51 -0.256 11.264 3.412 1.00 11.22 H new ATOM 0 HB2 PRO A 51 -1.952 8.798 3.279 1.00 51.20 H new ATOM 0 HB3 PRO A 51 -2.484 10.468 3.261 1.00 51.20 H new ATOM 0 HG2 PRO A 51 -2.627 8.930 1.055 1.00 2.22 H new ATOM 0 HG3 PRO A 51 -2.301 10.649 0.948 1.00 2.22 H new ATOM 0 HD2 PRO A 51 -0.366 8.341 0.737 1.00 43.03 H new ATOM 0 HD3 PRO A 51 -0.415 9.823 -0.197 1.00 43.03 H new ATOM 876 N ASN A 52 0.537 10.000 5.296 1.00 72.32 N ATOM 877 CA ASN A 52 1.104 9.318 6.452 1.00 52.40 C ATOM 878 C ASN A 52 0.199 8.165 6.871 1.00 30.03 C ATOM 879 O ASN A 52 0.675 7.086 7.223 1.00 42.33 O ATOM 880 CB ASN A 52 1.284 10.298 7.617 1.00 15.52 C ATOM 881 CG ASN A 52 2.214 9.753 8.679 1.00 55.25 C ATOM 882 OD1 ASN A 52 1.791 9.067 9.606 1.00 62.35 O ATOM 883 ND2 ASN A 52 3.492 10.075 8.557 1.00 45.40 N ATOM 0 H ASN A 52 0.328 10.985 5.456 1.00 72.32 H new ATOM 0 HA ASN A 52 2.082 8.921 6.179 1.00 52.40 H new ATOM 0 HB2 ASN A 52 1.679 11.241 7.239 1.00 15.52 H new ATOM 0 HB3 ASN A 52 0.313 10.514 8.062 1.00 15.52 H new ATOM 0 HD21 ASN A 52 4.168 9.751 9.249 1.00 45.40 H new ATOM 0 HD22 ASN A 52 3.801 10.647 7.771 1.00 45.40 H new ATOM 890 N ASP A 53 -1.111 8.404 6.805 1.00 54.51 N ATOM 891 CA ASP A 53 -2.105 7.370 7.094 1.00 1.13 C ATOM 892 C ASP A 53 -1.891 6.162 6.196 1.00 41.11 C ATOM 893 O ASP A 53 -1.936 5.022 6.647 1.00 34.35 O ATOM 894 CB ASP A 53 -3.527 7.899 6.876 1.00 41.31 C ATOM 895 CG ASP A 53 -3.976 8.877 7.938 1.00 65.43 C ATOM 896 OD1 ASP A 53 -3.613 10.066 7.851 1.00 53.44 O ATOM 897 OD2 ASP A 53 -4.719 8.463 8.851 1.00 10.23 O ATOM 0 H ASP A 53 -1.510 9.308 6.553 1.00 54.51 H new ATOM 0 HA ASP A 53 -1.984 7.081 8.138 1.00 1.13 H new ATOM 0 HB2 ASP A 53 -3.580 8.384 5.901 1.00 41.31 H new ATOM 0 HB3 ASP A 53 -4.219 7.058 6.852 1.00 41.31 H new ATOM 902 N ARG A 54 -1.645 6.433 4.921 1.00 3.52 N ATOM 903 CA ARG A 54 -1.454 5.388 3.929 1.00 42.34 C ATOM 904 C ARG A 54 -0.229 4.549 4.275 1.00 5.13 C ATOM 905 O ARG A 54 -0.290 3.324 4.295 1.00 1.34 O ATOM 906 CB ARG A 54 -1.298 6.024 2.546 1.00 34.22 C ATOM 907 CG ARG A 54 -1.021 5.034 1.433 1.00 3.42 C ATOM 908 CD ARG A 54 -2.148 4.026 1.306 1.00 32.14 C ATOM 909 NE ARG A 54 -3.469 4.673 1.312 1.00 2.34 N ATOM 910 CZ ARG A 54 -4.363 4.582 0.327 1.00 21.43 C ATOM 911 NH1 ARG A 54 -4.058 3.955 -0.800 1.00 12.52 N ATOM 912 NH2 ARG A 54 -5.554 5.153 0.465 1.00 11.52 N ATOM 0 H ARG A 54 -1.573 7.380 4.548 1.00 3.52 H new ATOM 0 HA ARG A 54 -2.324 4.731 3.923 1.00 42.34 H new ATOM 0 HB2 ARG A 54 -2.207 6.576 2.308 1.00 34.22 H new ATOM 0 HB3 ARG A 54 -0.485 6.749 2.582 1.00 34.22 H new ATOM 0 HG2 ARG A 54 -0.898 5.567 0.490 1.00 3.42 H new ATOM 0 HG3 ARG A 54 -0.084 4.513 1.630 1.00 3.42 H new ATOM 0 HD2 ARG A 54 -2.026 3.460 0.383 1.00 32.14 H new ATOM 0 HD3 ARG A 54 -2.090 3.312 2.128 1.00 32.14 H new ATOM 0 HE ARG A 54 -3.719 5.231 2.128 1.00 2.34 H new ATOM 0 HH11 ARG A 54 -3.135 3.538 -0.918 1.00 12.52 H new ATOM 0 HH12 ARG A 54 -4.747 3.889 -1.549 1.00 12.52 H new ATOM 0 HH21 ARG A 54 -5.781 5.658 1.321 1.00 11.52 H new ATOM 0 HH22 ARG A 54 -6.242 5.086 -0.285 1.00 11.52 H new ATOM 926 N ARG A 55 0.872 5.235 4.545 1.00 35.25 N ATOM 927 CA ARG A 55 2.110 4.597 4.991 1.00 21.12 C ATOM 928 C ARG A 55 1.834 3.677 6.185 1.00 23.34 C ATOM 929 O ARG A 55 2.319 2.544 6.230 1.00 11.11 O ATOM 930 CB ARG A 55 3.139 5.683 5.357 1.00 60.30 C ATOM 931 CG ARG A 55 4.573 5.192 5.565 1.00 45.12 C ATOM 932 CD ARG A 55 4.759 4.494 6.906 1.00 61.21 C ATOM 933 NE ARG A 55 6.172 4.306 7.240 1.00 54.31 N ATOM 934 CZ ARG A 55 6.608 3.603 8.284 1.00 22.22 C ATOM 935 NH1 ARG A 55 5.757 2.961 9.074 1.00 74.33 N ATOM 936 NH2 ARG A 55 7.907 3.533 8.536 1.00 61.41 N ATOM 0 H ARG A 55 0.936 6.250 4.462 1.00 35.25 H new ATOM 0 HA ARG A 55 2.516 3.985 4.186 1.00 21.12 H new ATOM 0 HB2 ARG A 55 3.142 6.435 4.568 1.00 60.30 H new ATOM 0 HB3 ARG A 55 2.808 6.179 6.269 1.00 60.30 H new ATOM 0 HG2 ARG A 55 4.839 4.506 4.761 1.00 45.12 H new ATOM 0 HG3 ARG A 55 5.257 6.038 5.501 1.00 45.12 H new ATOM 0 HD2 ARG A 55 4.277 5.080 7.689 1.00 61.21 H new ATOM 0 HD3 ARG A 55 4.261 3.525 6.881 1.00 61.21 H new ATOM 0 HE ARG A 55 6.867 4.741 6.634 1.00 54.31 H new ATOM 0 HH11 ARG A 55 4.755 3.002 8.885 1.00 74.33 H new ATOM 0 HH12 ARG A 55 6.104 2.426 9.870 1.00 74.33 H new ATOM 0 HH21 ARG A 55 8.571 4.017 7.931 1.00 61.41 H new ATOM 0 HH22 ARG A 55 8.243 2.995 9.335 1.00 61.41 H new ATOM 950 N LEU A 56 1.040 4.170 7.133 1.00 50.31 N ATOM 951 CA LEU A 56 0.690 3.401 8.324 1.00 14.53 C ATOM 952 C LEU A 56 -0.129 2.170 7.971 1.00 14.01 C ATOM 953 O LEU A 56 0.099 1.098 8.524 1.00 34.12 O ATOM 954 CB LEU A 56 -0.082 4.260 9.325 1.00 22.12 C ATOM 955 CG LEU A 56 0.761 4.874 10.444 1.00 13.42 C ATOM 956 CD1 LEU A 56 1.889 5.716 9.875 1.00 72.11 C ATOM 957 CD2 LEU A 56 -0.109 5.712 11.363 1.00 42.11 C ATOM 0 H LEU A 56 0.626 5.102 7.099 1.00 50.31 H new ATOM 0 HA LEU A 56 1.625 3.077 8.781 1.00 14.53 H new ATOM 0 HB2 LEU A 56 -0.578 5.065 8.782 1.00 22.12 H new ATOM 0 HB3 LEU A 56 -0.865 3.650 9.775 1.00 22.12 H new ATOM 0 HG LEU A 56 1.201 4.061 11.021 1.00 13.42 H new ATOM 0 HD11 LEU A 56 2.473 6.141 10.691 1.00 72.11 H new ATOM 0 HD12 LEU A 56 2.532 5.091 9.255 1.00 72.11 H new ATOM 0 HD13 LEU A 56 1.472 6.521 9.269 1.00 72.11 H new ATOM 0 HD21 LEU A 56 0.506 6.142 12.154 1.00 42.11 H new ATOM 0 HD22 LEU A 56 -0.577 6.513 10.791 1.00 42.11 H new ATOM 0 HD23 LEU A 56 -0.882 5.083 11.805 1.00 42.11 H new ATOM 969 N LEU A 57 -1.075 2.327 7.050 1.00 64.03 N ATOM 970 CA LEU A 57 -1.913 1.212 6.610 1.00 5.24 C ATOM 971 C LEU A 57 -1.052 0.035 6.166 1.00 51.22 C ATOM 972 O LEU A 57 -1.367 -1.122 6.448 1.00 34.32 O ATOM 973 CB LEU A 57 -2.826 1.642 5.459 1.00 62.21 C ATOM 974 CG LEU A 57 -3.777 2.798 5.775 1.00 41.04 C ATOM 975 CD1 LEU A 57 -4.568 3.191 4.540 1.00 65.54 C ATOM 976 CD2 LEU A 57 -4.715 2.423 6.909 1.00 4.44 C ATOM 0 H LEU A 57 -1.282 3.215 6.593 1.00 64.03 H new ATOM 0 HA LEU A 57 -2.529 0.903 7.455 1.00 5.24 H new ATOM 0 HB2 LEU A 57 -2.204 1.927 4.611 1.00 62.21 H new ATOM 0 HB3 LEU A 57 -3.418 0.782 5.146 1.00 62.21 H new ATOM 0 HG LEU A 57 -3.181 3.655 6.090 1.00 41.04 H new ATOM 0 HD11 LEU A 57 -5.239 4.015 4.784 1.00 65.54 H new ATOM 0 HD12 LEU A 57 -3.882 3.503 3.753 1.00 65.54 H new ATOM 0 HD13 LEU A 57 -5.152 2.338 4.195 1.00 65.54 H new ATOM 0 HD21 LEU A 57 -5.384 3.258 7.119 1.00 4.44 H new ATOM 0 HD22 LEU A 57 -5.302 1.551 6.622 1.00 4.44 H new ATOM 0 HD23 LEU A 57 -4.133 2.191 7.801 1.00 4.44 H new ATOM 988 N LEU A 58 0.043 0.348 5.487 1.00 0.35 N ATOM 989 CA LEU A 58 0.960 -0.672 5.007 1.00 23.34 C ATOM 990 C LEU A 58 1.688 -1.355 6.162 1.00 42.44 C ATOM 991 O LEU A 58 1.717 -2.580 6.242 1.00 74.13 O ATOM 992 CB LEU A 58 1.978 -0.080 4.023 1.00 75.32 C ATOM 993 CG LEU A 58 1.513 0.051 2.567 1.00 61.31 C ATOM 994 CD1 LEU A 58 1.084 -1.298 2.016 1.00 44.22 C ATOM 995 CD2 LEU A 58 0.384 1.059 2.437 1.00 61.24 C ATOM 0 H LEU A 58 0.317 1.303 5.257 1.00 0.35 H new ATOM 0 HA LEU A 58 0.364 -1.421 4.486 1.00 23.34 H new ATOM 0 HB2 LEU A 58 2.266 0.908 4.381 1.00 75.32 H new ATOM 0 HB3 LEU A 58 2.874 -0.700 4.042 1.00 75.32 H new ATOM 0 HG LEU A 58 2.358 0.413 1.981 1.00 61.31 H new ATOM 0 HD11 LEU A 58 0.758 -1.182 0.982 1.00 44.22 H new ATOM 0 HD12 LEU A 58 1.924 -1.991 2.056 1.00 44.22 H new ATOM 0 HD13 LEU A 58 0.261 -1.690 2.614 1.00 44.22 H new ATOM 0 HD21 LEU A 58 0.077 1.129 1.393 1.00 61.24 H new ATOM 0 HD22 LEU A 58 -0.463 0.737 3.044 1.00 61.24 H new ATOM 0 HD23 LEU A 58 0.726 2.035 2.781 1.00 61.24 H new ATOM 1007 N ASP A 59 2.259 -0.581 7.075 1.00 50.30 N ATOM 1008 CA ASP A 59 3.043 -1.175 8.153 1.00 73.11 C ATOM 1009 C ASP A 59 2.138 -1.854 9.179 1.00 33.34 C ATOM 1010 O ASP A 59 2.584 -2.722 9.931 1.00 61.34 O ATOM 1011 CB ASP A 59 3.981 -0.156 8.824 1.00 43.13 C ATOM 1012 CG ASP A 59 3.287 0.849 9.723 1.00 30.24 C ATOM 1013 OD1 ASP A 59 2.909 0.483 10.859 1.00 35.03 O ATOM 1014 OD2 ASP A 59 3.175 2.025 9.326 1.00 45.02 O ATOM 0 H ASP A 59 2.198 0.437 7.094 1.00 50.30 H new ATOM 0 HA ASP A 59 3.678 -1.938 7.702 1.00 73.11 H new ATOM 0 HB2 ASP A 59 4.722 -0.697 9.412 1.00 43.13 H new ATOM 0 HB3 ASP A 59 4.523 0.385 8.048 1.00 43.13 H new ATOM 1019 N LYS A 60 0.866 -1.467 9.201 1.00 45.22 N ATOM 1020 CA LYS A 60 -0.127 -2.115 10.041 1.00 13.03 C ATOM 1021 C LYS A 60 -0.370 -3.556 9.605 1.00 63.34 C ATOM 1022 O LYS A 60 -0.505 -4.453 10.439 1.00 31.03 O ATOM 1023 CB LYS A 60 -1.428 -1.326 9.989 1.00 71.23 C ATOM 1024 CG LYS A 60 -1.450 -0.157 10.950 1.00 54.55 C ATOM 1025 CD LYS A 60 -2.737 0.638 10.856 1.00 41.14 C ATOM 1026 CE LYS A 60 -2.704 1.814 11.816 1.00 55.33 C ATOM 1027 NZ LYS A 60 -4.004 2.530 11.884 1.00 74.45 N ATOM 0 H LYS A 60 0.499 -0.699 8.639 1.00 45.22 H new ATOM 0 HA LYS A 60 0.249 -2.137 11.064 1.00 13.03 H new ATOM 0 HB2 LYS A 60 -1.583 -0.958 8.975 1.00 71.23 H new ATOM 0 HB3 LYS A 60 -2.260 -1.992 10.217 1.00 71.23 H new ATOM 0 HG2 LYS A 60 -1.325 -0.524 11.969 1.00 54.55 H new ATOM 0 HG3 LYS A 60 -0.604 0.498 10.742 1.00 54.55 H new ATOM 0 HD2 LYS A 60 -2.877 0.997 9.836 1.00 41.14 H new ATOM 0 HD3 LYS A 60 -3.587 -0.005 11.087 1.00 41.14 H new ATOM 0 HE2 LYS A 60 -2.436 1.459 12.811 1.00 55.33 H new ATOM 0 HE3 LYS A 60 -1.925 2.510 11.506 1.00 55.33 H new ATOM 0 HZ1 LYS A 60 -3.929 3.323 12.552 1.00 74.45 H new ATOM 0 HZ2 LYS A 60 -4.250 2.894 10.941 1.00 74.45 H new ATOM 0 HZ3 LYS A 60 -4.745 1.875 12.206 1.00 74.45 H new ATOM 1041 N ILE A 61 -0.435 -3.779 8.297 1.00 73.43 N ATOM 1042 CA ILE A 61 -0.592 -5.133 7.772 1.00 13.20 C ATOM 1043 C ILE A 61 0.763 -5.833 7.656 1.00 41.11 C ATOM 1044 O ILE A 61 0.841 -7.004 7.284 1.00 0.44 O ATOM 1045 CB ILE A 61 -1.318 -5.160 6.407 1.00 11.33 C ATOM 1046 CG1 ILE A 61 -0.619 -4.249 5.394 1.00 74.23 C ATOM 1047 CG2 ILE A 61 -2.775 -4.761 6.583 1.00 2.43 C ATOM 1048 CD1 ILE A 61 -1.250 -4.273 4.019 1.00 42.14 C ATOM 0 H ILE A 61 -0.382 -3.049 7.586 1.00 73.43 H new ATOM 0 HA ILE A 61 -1.216 -5.671 8.486 1.00 13.20 H new ATOM 0 HB ILE A 61 -1.281 -6.177 6.015 1.00 11.33 H new ATOM 0 HG12 ILE A 61 -0.629 -3.226 5.771 1.00 74.23 H new ATOM 0 HG13 ILE A 61 0.426 -4.548 5.310 1.00 74.23 H new ATOM 0 HG21 ILE A 61 -3.278 -4.783 5.616 1.00 2.43 H new ATOM 0 HG22 ILE A 61 -3.264 -5.459 7.262 1.00 2.43 H new ATOM 0 HG23 ILE A 61 -2.829 -3.754 6.997 1.00 2.43 H new ATOM 0 HD11 ILE A 61 -0.702 -3.604 3.355 1.00 42.14 H new ATOM 0 HD12 ILE A 61 -1.216 -5.287 3.621 1.00 42.14 H new ATOM 0 HD13 ILE A 61 -2.287 -3.945 4.089 1.00 42.14 H new ATOM 1060 N GLY A 62 1.827 -5.108 7.982 1.00 4.11 N ATOM 1061 CA GLY A 62 3.148 -5.712 8.043 1.00 34.21 C ATOM 1062 C GLY A 62 3.969 -5.506 6.784 1.00 2.42 C ATOM 1063 O GLY A 62 4.887 -6.274 6.508 1.00 33.33 O ATOM 0 H GLY A 62 1.800 -4.113 8.205 1.00 4.11 H new ATOM 0 HA2 GLY A 62 3.690 -5.296 8.892 1.00 34.21 H new ATOM 0 HA3 GLY A 62 3.041 -6.781 8.226 1.00 34.21 H new ATOM 1067 N PHE A 63 3.644 -4.479 6.016 1.00 4.21 N ATOM 1068 CA PHE A 63 4.389 -4.176 4.802 1.00 0.23 C ATOM 1069 C PHE A 63 5.727 -3.545 5.152 1.00 40.03 C ATOM 1070 O PHE A 63 5.815 -2.646 5.992 1.00 32.05 O ATOM 1071 CB PHE A 63 3.577 -3.258 3.884 1.00 34.41 C ATOM 1072 CG PHE A 63 4.229 -2.971 2.559 1.00 31.34 C ATOM 1073 CD1 PHE A 63 4.087 -3.851 1.496 1.00 10.14 C ATOM 1074 CD2 PHE A 63 4.969 -1.815 2.371 1.00 63.01 C ATOM 1075 CE1 PHE A 63 4.677 -3.585 0.275 1.00 61.35 C ATOM 1076 CE2 PHE A 63 5.563 -1.546 1.153 1.00 23.40 C ATOM 1077 CZ PHE A 63 5.416 -2.431 0.103 1.00 44.11 C ATOM 0 H PHE A 63 2.872 -3.842 6.210 1.00 4.21 H new ATOM 0 HA PHE A 63 4.576 -5.107 4.266 1.00 0.23 H new ATOM 0 HB2 PHE A 63 2.603 -3.713 3.705 1.00 34.41 H new ATOM 0 HB3 PHE A 63 3.398 -2.314 4.399 1.00 34.41 H new ATOM 0 HD1 PHE A 63 3.509 -4.754 1.624 1.00 10.14 H new ATOM 0 HD2 PHE A 63 5.083 -1.116 3.186 1.00 63.01 H new ATOM 0 HE1 PHE A 63 4.560 -4.279 -0.544 1.00 61.35 H new ATOM 0 HE2 PHE A 63 6.142 -0.644 1.022 1.00 23.40 H new ATOM 0 HZ PHE A 63 5.878 -2.221 -0.850 1.00 44.11 H new ATOM 1087 N VAL A 64 6.763 -4.044 4.512 1.00 42.33 N ATOM 1088 CA VAL A 64 8.112 -3.588 4.761 1.00 72.42 C ATOM 1089 C VAL A 64 8.481 -2.452 3.813 1.00 41.34 C ATOM 1090 O VAL A 64 8.325 -2.570 2.597 1.00 10.50 O ATOM 1091 CB VAL A 64 9.106 -4.756 4.608 1.00 54.55 C ATOM 1092 CG1 VAL A 64 10.542 -4.274 4.718 1.00 22.11 C ATOM 1093 CG2 VAL A 64 8.822 -5.824 5.652 1.00 13.03 C ATOM 0 H VAL A 64 6.693 -4.776 3.805 1.00 42.33 H new ATOM 0 HA VAL A 64 8.165 -3.212 5.783 1.00 72.42 H new ATOM 0 HB VAL A 64 8.974 -5.187 3.615 1.00 54.55 H new ATOM 0 HG11 VAL A 64 11.220 -5.120 4.606 1.00 22.11 H new ATOM 0 HG12 VAL A 64 10.742 -3.543 3.934 1.00 22.11 H new ATOM 0 HG13 VAL A 64 10.697 -3.812 5.693 1.00 22.11 H new ATOM 0 HG21 VAL A 64 9.530 -6.645 5.535 1.00 13.03 H new ATOM 0 HG22 VAL A 64 8.925 -5.395 6.649 1.00 13.03 H new ATOM 0 HG23 VAL A 64 7.807 -6.199 5.522 1.00 13.03 H new