USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=13 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+ -158:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 12 ASN : amide:sc= 0.507 K(o=3.9,f=-5) USER MOD Set 1.3: A 33 ASN : amide:sc= 2.15 K(o=3.9,f=-5) USER MOD Single : A 10 MET CE :methyl -141:sc= -0.721 (180deg=-2.63!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -135:sc= -0.702 (180deg=-2.78!) USER MOD Single : A 18 SER OG : rot 93:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.0258 (180deg=-0.238) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 156:sc= 1.63 USER MOD Single : A 39 HIS : no HE2:sc= 1.11 K(o=1.1,f=-3.6!) USER MOD Single : A 40 THR OG1 : rot 75:sc= 1.27 USER MOD Single : A 41 GLN : amide:sc= 0.634 K(o=0.63,f=-0.08) USER MOD Single : A 43 LYS NZ :NH3+ -153:sc= -0.153 (180deg=-0.63) USER MOD Single : A 44 MET CE :methyl 175:sc= -0.534 (180deg=-0.645) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -1.66! K(o=-1.7!,f=-0.15) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc=-0.00925 K(o=-0.0092,f=-1.4!) USER MOD Single : A 60 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0936) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -9.438 1.820 -3.200 1.00 54.02 N ATOM 124 CA TRP A 9 -8.725 1.444 -1.994 1.00 31.53 C ATOM 125 C TRP A 9 -9.482 0.370 -1.231 1.00 24.44 C ATOM 126 O TRP A 9 -8.876 -0.461 -0.562 1.00 22.45 O ATOM 127 CB TRP A 9 -8.479 2.655 -1.097 1.00 75.55 C ATOM 128 CG TRP A 9 -7.030 2.811 -0.755 1.00 13.41 C ATOM 129 CD1 TRP A 9 -6.159 3.722 -1.275 1.00 63.02 C ATOM 130 CD2 TRP A 9 -6.277 2.012 0.165 1.00 44.02 C ATOM 131 NE1 TRP A 9 -4.910 3.540 -0.734 1.00 43.43 N ATOM 132 CE2 TRP A 9 -4.958 2.499 0.154 1.00 44.13 C ATOM 133 CE3 TRP A 9 -6.592 0.936 0.999 1.00 61.41 C ATOM 134 CZ2 TRP A 9 -3.958 1.944 0.944 1.00 65.32 C ATOM 135 CZ3 TRP A 9 -5.596 0.387 1.781 1.00 22.23 C ATOM 136 CH2 TRP A 9 -4.293 0.892 1.749 1.00 11.00 C ATOM 0 HA TRP A 9 -7.758 1.041 -2.295 1.00 31.53 H new ATOM 0 HB2 TRP A 9 -8.833 3.556 -1.598 1.00 75.55 H new ATOM 0 HB3 TRP A 9 -9.059 2.552 -0.180 1.00 75.55 H new ATOM 0 HD1 TRP A 9 -6.414 4.476 -2.005 1.00 63.02 H new ATOM 0 HE1 TRP A 9 -4.081 4.091 -0.957 1.00 43.43 H new ATOM 0 HE3 TRP A 9 -7.597 0.541 1.031 1.00 61.41 H new ATOM 0 HZ2 TRP A 9 -2.950 2.331 0.922 1.00 65.32 H new ATOM 0 HZ3 TRP A 9 -5.827 -0.446 2.428 1.00 22.23 H new ATOM 0 HH2 TRP A 9 -3.536 0.441 2.373 1.00 11.00 H new ATOM 147 N MET A 10 -10.806 0.380 -1.340 1.00 54.11 N ATOM 148 CA MET A 10 -11.620 -0.662 -0.722 1.00 72.03 C ATOM 149 C MET A 10 -11.255 -2.018 -1.314 1.00 44.14 C ATOM 150 O MET A 10 -11.201 -3.027 -0.613 1.00 35.14 O ATOM 151 CB MET A 10 -13.112 -0.380 -0.914 1.00 41.34 C ATOM 152 CG MET A 10 -13.747 0.488 0.172 1.00 22.14 C ATOM 153 SD MET A 10 -12.952 2.100 0.393 1.00 44.31 S ATOM 154 CE MET A 10 -11.639 1.705 1.549 1.00 25.24 C ATOM 0 H MET A 10 -11.335 1.091 -1.845 1.00 54.11 H new ATOM 0 HA MET A 10 -11.417 -0.672 0.349 1.00 72.03 H new ATOM 0 HB2 MET A 10 -13.254 0.108 -1.878 1.00 41.34 H new ATOM 0 HB3 MET A 10 -13.644 -1.330 -0.957 1.00 41.34 H new ATOM 0 HG2 MET A 10 -14.798 0.644 -0.072 1.00 22.14 H new ATOM 0 HG3 MET A 10 -13.716 -0.053 1.118 1.00 22.14 H new ATOM 0 HE1 MET A 10 -11.533 2.515 2.270 1.00 25.24 H new ATOM 0 HE2 MET A 10 -11.882 0.781 2.074 1.00 25.24 H new ATOM 0 HE3 MET A 10 -10.702 1.578 1.006 1.00 25.24 H new ATOM 164 N LYS A 11 -10.991 -2.021 -2.613 1.00 35.24 N ATOM 165 CA LYS A 11 -10.519 -3.210 -3.304 1.00 52.34 C ATOM 166 C LYS A 11 -9.090 -3.532 -2.877 1.00 33.44 C ATOM 167 O LYS A 11 -8.771 -4.665 -2.524 1.00 33.20 O ATOM 168 CB LYS A 11 -10.547 -2.975 -4.810 1.00 55.02 C ATOM 169 CG LYS A 11 -10.188 -4.200 -5.634 1.00 54.45 C ATOM 170 CD LYS A 11 -9.704 -3.814 -7.022 1.00 4.15 C ATOM 171 CE LYS A 11 -10.586 -2.750 -7.648 1.00 30.51 C ATOM 172 NZ LYS A 11 -10.166 -2.421 -9.037 1.00 2.35 N ATOM 0 H LYS A 11 -11.098 -1.204 -3.214 1.00 35.24 H new ATOM 0 HA LYS A 11 -11.171 -4.045 -3.048 1.00 52.34 H new ATOM 0 HB2 LYS A 11 -11.543 -2.637 -5.096 1.00 55.02 H new ATOM 0 HB3 LYS A 11 -9.854 -2.170 -5.055 1.00 55.02 H new ATOM 0 HG2 LYS A 11 -9.412 -4.770 -5.122 1.00 54.45 H new ATOM 0 HG3 LYS A 11 -11.058 -4.851 -5.719 1.00 54.45 H new ATOM 0 HD2 LYS A 11 -8.679 -3.448 -6.961 1.00 4.15 H new ATOM 0 HD3 LYS A 11 -9.690 -4.697 -7.661 1.00 4.15 H new ATOM 0 HE2 LYS A 11 -11.620 -3.095 -7.654 1.00 30.51 H new ATOM 0 HE3 LYS A 11 -10.554 -1.848 -7.037 1.00 30.51 H new ATOM 0 HZ1 LYS A 11 -10.519 -1.477 -9.292 1.00 2.35 H new ATOM 0 HZ2 LYS A 11 -9.128 -2.430 -9.097 1.00 2.35 H new ATOM 0 HZ3 LYS A 11 -10.557 -3.126 -9.694 1.00 2.35 H new ATOM 186 N ASN A 12 -8.243 -2.510 -2.921 1.00 34.15 N ATOM 187 CA ASN A 12 -6.832 -2.645 -2.574 1.00 31.42 C ATOM 188 C ASN A 12 -6.654 -3.240 -1.190 1.00 40.50 C ATOM 189 O ASN A 12 -5.863 -4.156 -1.001 1.00 63.34 O ATOM 190 CB ASN A 12 -6.134 -1.283 -2.623 1.00 60.44 C ATOM 191 CG ASN A 12 -5.782 -0.844 -4.028 1.00 12.14 C ATOM 192 OD1 ASN A 12 -5.463 -1.663 -4.890 1.00 75.25 O ATOM 193 ND2 ASN A 12 -5.839 0.456 -4.271 1.00 63.10 N ATOM 0 H ASN A 12 -8.514 -1.566 -3.197 1.00 34.15 H new ATOM 0 HA ASN A 12 -6.384 -3.317 -3.306 1.00 31.42 H new ATOM 0 HB2 ASN A 12 -6.781 -0.534 -2.166 1.00 60.44 H new ATOM 0 HB3 ASN A 12 -5.224 -1.326 -2.024 1.00 60.44 H new ATOM 0 HD21 ASN A 12 -5.614 0.811 -5.200 1.00 63.10 H new ATOM 0 HD22 ASN A 12 -6.108 1.102 -3.529 1.00 63.10 H new ATOM 200 N TYR A 13 -7.409 -2.721 -0.236 1.00 4.03 N ATOM 201 CA TYR A 13 -7.262 -3.091 1.165 1.00 61.45 C ATOM 202 C TYR A 13 -7.389 -4.598 1.376 1.00 51.22 C ATOM 203 O TYR A 13 -6.549 -5.207 2.040 1.00 52.43 O ATOM 204 CB TYR A 13 -8.303 -2.350 2.001 1.00 5.23 C ATOM 205 CG TYR A 13 -8.101 -2.486 3.497 1.00 1.43 C ATOM 206 CD1 TYR A 13 -6.916 -2.074 4.094 1.00 45.35 C ATOM 207 CD2 TYR A 13 -9.092 -3.023 4.310 1.00 11.44 C ATOM 208 CE1 TYR A 13 -6.723 -2.195 5.457 1.00 24.01 C ATOM 209 CE2 TYR A 13 -8.907 -3.144 5.675 1.00 11.21 C ATOM 210 CZ TYR A 13 -7.723 -2.730 6.242 1.00 52.15 C ATOM 211 OH TYR A 13 -7.537 -2.845 7.601 1.00 32.22 O ATOM 0 H TYR A 13 -8.141 -2.032 -0.409 1.00 4.03 H new ATOM 0 HA TYR A 13 -6.260 -2.804 1.485 1.00 61.45 H new ATOM 0 HB2 TYR A 13 -8.281 -1.293 1.736 1.00 5.23 H new ATOM 0 HB3 TYR A 13 -9.294 -2.723 1.743 1.00 5.23 H new ATOM 0 HD1 TYR A 13 -6.132 -1.652 3.482 1.00 45.35 H new ATOM 0 HD2 TYR A 13 -10.021 -3.351 3.869 1.00 11.44 H new ATOM 0 HE1 TYR A 13 -5.795 -1.873 5.905 1.00 24.01 H new ATOM 0 HE2 TYR A 13 -9.688 -3.561 6.293 1.00 11.21 H new ATOM 0 HH TYR A 13 -8.336 -3.240 8.008 1.00 32.22 H new ATOM 221 N GLU A 14 -8.420 -5.203 0.796 1.00 44.24 N ATOM 222 CA GLU A 14 -8.682 -6.620 1.021 1.00 52.44 C ATOM 223 C GLU A 14 -7.605 -7.492 0.376 1.00 21.23 C ATOM 224 O GLU A 14 -7.231 -8.533 0.921 1.00 72.02 O ATOM 225 CB GLU A 14 -10.076 -7.008 0.513 1.00 31.13 C ATOM 226 CG GLU A 14 -10.258 -6.867 -0.989 1.00 53.11 C ATOM 227 CD GLU A 14 -11.657 -7.224 -1.441 1.00 44.52 C ATOM 228 OE1 GLU A 14 -12.166 -8.283 -1.025 1.00 43.35 O ATOM 229 OE2 GLU A 14 -12.253 -6.447 -2.217 1.00 4.03 O ATOM 0 H GLU A 14 -9.082 -4.740 0.173 1.00 44.24 H new ATOM 0 HA GLU A 14 -8.653 -6.795 2.096 1.00 52.44 H new ATOM 0 HB2 GLU A 14 -10.278 -8.041 0.796 1.00 31.13 H new ATOM 0 HB3 GLU A 14 -10.818 -6.389 1.016 1.00 31.13 H new ATOM 0 HG2 GLU A 14 -10.035 -5.841 -1.284 1.00 53.11 H new ATOM 0 HG3 GLU A 14 -9.540 -7.508 -1.500 1.00 53.11 H new ATOM 236 N GLU A 15 -7.090 -7.059 -0.771 1.00 35.24 N ATOM 237 CA GLU A 15 -6.023 -7.788 -1.445 1.00 50.11 C ATOM 238 C GLU A 15 -4.697 -7.552 -0.734 1.00 61.43 C ATOM 239 O GLU A 15 -3.905 -8.474 -0.547 1.00 65.14 O ATOM 240 CB GLU A 15 -5.910 -7.359 -2.910 1.00 51.31 C ATOM 241 CG GLU A 15 -7.181 -7.568 -3.719 1.00 25.43 C ATOM 242 CD GLU A 15 -6.931 -7.487 -5.210 1.00 62.42 C ATOM 243 OE1 GLU A 15 -6.530 -8.516 -5.796 1.00 3.13 O ATOM 244 OE2 GLU A 15 -7.124 -6.405 -5.800 1.00 75.31 O ATOM 0 H GLU A 15 -7.393 -6.211 -1.250 1.00 35.24 H new ATOM 0 HA GLU A 15 -6.264 -8.850 -1.413 1.00 50.11 H new ATOM 0 HB2 GLU A 15 -5.637 -6.304 -2.948 1.00 51.31 H new ATOM 0 HB3 GLU A 15 -5.098 -7.916 -3.379 1.00 51.31 H new ATOM 0 HG2 GLU A 15 -7.608 -8.541 -3.476 1.00 25.43 H new ATOM 0 HG3 GLU A 15 -7.918 -6.817 -3.435 1.00 25.43 H new ATOM 251 N LEU A 16 -4.485 -6.308 -0.327 1.00 55.12 N ATOM 252 CA LEU A 16 -3.261 -5.884 0.340 1.00 15.13 C ATOM 253 C LEU A 16 -2.994 -6.698 1.598 1.00 1.44 C ATOM 254 O LEU A 16 -1.914 -7.265 1.752 1.00 34.34 O ATOM 255 CB LEU A 16 -3.369 -4.404 0.699 1.00 25.54 C ATOM 256 CG LEU A 16 -2.199 -3.835 1.488 1.00 33.13 C ATOM 257 CD1 LEU A 16 -0.960 -3.731 0.617 1.00 5.23 C ATOM 258 CD2 LEU A 16 -2.567 -2.481 2.054 1.00 3.23 C ATOM 0 H LEU A 16 -5.164 -5.557 -0.452 1.00 55.12 H new ATOM 0 HA LEU A 16 -2.428 -6.047 -0.344 1.00 15.13 H new ATOM 0 HB2 LEU A 16 -3.476 -3.831 -0.222 1.00 25.54 H new ATOM 0 HB3 LEU A 16 -4.281 -4.254 1.276 1.00 25.54 H new ATOM 0 HG LEU A 16 -1.974 -4.512 2.312 1.00 33.13 H new ATOM 0 HD11 LEU A 16 -0.137 -3.322 1.203 1.00 5.23 H new ATOM 0 HD12 LEU A 16 -0.688 -4.721 0.251 1.00 5.23 H new ATOM 0 HD13 LEU A 16 -1.164 -3.075 -0.229 1.00 5.23 H new ATOM 0 HD21 LEU A 16 -1.724 -2.081 2.617 1.00 3.23 H new ATOM 0 HD22 LEU A 16 -2.814 -1.801 1.239 1.00 3.23 H new ATOM 0 HD23 LEU A 16 -3.428 -2.584 2.714 1.00 3.23 H new ATOM 270 N LYS A 17 -3.980 -6.742 2.494 1.00 63.11 N ATOM 271 CA LYS A 17 -3.858 -7.491 3.745 1.00 21.21 C ATOM 272 C LYS A 17 -3.418 -8.914 3.472 1.00 53.51 C ATOM 273 O LYS A 17 -2.460 -9.410 4.055 1.00 45.24 O ATOM 274 CB LYS A 17 -5.196 -7.536 4.475 1.00 40.35 C ATOM 275 CG LYS A 17 -5.744 -6.178 4.846 1.00 43.34 C ATOM 276 CD LYS A 17 -7.172 -6.274 5.359 1.00 70.31 C ATOM 277 CE LYS A 17 -7.242 -6.825 6.778 1.00 20.51 C ATOM 278 NZ LYS A 17 -7.068 -8.301 6.836 1.00 41.40 N ATOM 0 H LYS A 17 -4.875 -6.266 2.376 1.00 63.11 H new ATOM 0 HA LYS A 17 -3.115 -6.984 4.362 1.00 21.21 H new ATOM 0 HB2 LYS A 17 -5.923 -8.050 3.846 1.00 40.35 H new ATOM 0 HB3 LYS A 17 -5.083 -8.130 5.382 1.00 40.35 H new ATOM 0 HG2 LYS A 17 -5.112 -5.726 5.610 1.00 43.34 H new ATOM 0 HG3 LYS A 17 -5.712 -5.522 3.976 1.00 43.34 H new ATOM 0 HD2 LYS A 17 -7.632 -5.286 5.332 1.00 70.31 H new ATOM 0 HD3 LYS A 17 -7.752 -6.914 4.694 1.00 70.31 H new ATOM 0 HE2 LYS A 17 -6.472 -6.349 7.385 1.00 20.51 H new ATOM 0 HE3 LYS A 17 -8.203 -6.560 7.218 1.00 20.51 H new ATOM 0 HZ1 LYS A 17 -7.781 -8.710 7.473 1.00 41.40 H new ATOM 0 HZ2 LYS A 17 -7.184 -8.702 5.883 1.00 41.40 H new ATOM 0 HZ3 LYS A 17 -6.117 -8.525 7.192 1.00 41.40 H new ATOM 292 N SER A 18 -4.154 -9.553 2.586 1.00 40.44 N ATOM 293 CA SER A 18 -3.890 -10.928 2.195 1.00 22.35 C ATOM 294 C SER A 18 -2.483 -11.088 1.612 1.00 62.22 C ATOM 295 O SER A 18 -1.760 -12.024 1.959 1.00 61.31 O ATOM 296 CB SER A 18 -4.936 -11.363 1.173 1.00 21.42 C ATOM 297 OG SER A 18 -6.240 -11.005 1.607 1.00 42.40 O ATOM 0 H SER A 18 -4.955 -9.135 2.114 1.00 40.44 H new ATOM 0 HA SER A 18 -3.949 -11.559 3.082 1.00 22.35 H new ATOM 0 HB2 SER A 18 -4.727 -10.897 0.210 1.00 21.42 H new ATOM 0 HB3 SER A 18 -4.880 -12.441 1.024 1.00 21.42 H new ATOM 0 HG SER A 18 -6.479 -10.129 1.238 1.00 42.40 H new ATOM 303 N PHE A 19 -2.101 -10.162 0.742 1.00 3.33 N ATOM 304 CA PHE A 19 -0.817 -10.235 0.056 1.00 5.21 C ATOM 305 C PHE A 19 0.328 -10.043 1.047 1.00 15.25 C ATOM 306 O PHE A 19 1.243 -10.859 1.115 1.00 73.31 O ATOM 307 CB PHE A 19 -0.751 -9.177 -1.052 1.00 3.04 C ATOM 308 CG PHE A 19 0.182 -9.529 -2.176 1.00 40.12 C ATOM 309 CD1 PHE A 19 1.529 -9.213 -2.112 1.00 22.44 C ATOM 310 CD2 PHE A 19 -0.295 -10.175 -3.306 1.00 45.40 C ATOM 311 CE1 PHE A 19 2.382 -9.539 -3.150 1.00 3.45 C ATOM 312 CE2 PHE A 19 0.554 -10.503 -4.346 1.00 33.22 C ATOM 313 CZ PHE A 19 1.894 -10.182 -4.269 1.00 74.53 C ATOM 0 H PHE A 19 -2.664 -9.349 0.494 1.00 3.33 H new ATOM 0 HA PHE A 19 -0.717 -11.222 -0.397 1.00 5.21 H new ATOM 0 HB2 PHE A 19 -1.752 -9.027 -1.457 1.00 3.04 H new ATOM 0 HB3 PHE A 19 -0.438 -8.228 -0.617 1.00 3.04 H new ATOM 0 HD1 PHE A 19 1.917 -8.706 -1.241 1.00 22.44 H new ATOM 0 HD2 PHE A 19 -1.343 -10.425 -3.374 1.00 45.40 H new ATOM 0 HE1 PHE A 19 3.431 -9.290 -3.085 1.00 3.45 H new ATOM 0 HE2 PHE A 19 0.169 -11.010 -5.218 1.00 33.22 H new ATOM 0 HZ PHE A 19 2.559 -10.433 -5.082 1.00 74.53 H new ATOM 323 N VAL A 20 0.262 -8.964 1.820 1.00 3.14 N ATOM 324 CA VAL A 20 1.266 -8.668 2.836 1.00 10.50 C ATOM 325 C VAL A 20 1.352 -9.780 3.885 1.00 15.33 C ATOM 326 O VAL A 20 2.424 -10.074 4.409 1.00 5.20 O ATOM 327 CB VAL A 20 0.963 -7.321 3.527 1.00 12.22 C ATOM 328 CG1 VAL A 20 1.920 -7.070 4.678 1.00 75.53 C ATOM 329 CG2 VAL A 20 1.043 -6.180 2.525 1.00 2.43 C ATOM 0 H VAL A 20 -0.486 -8.273 1.761 1.00 3.14 H new ATOM 0 HA VAL A 20 2.229 -8.602 2.329 1.00 10.50 H new ATOM 0 HB VAL A 20 -0.049 -7.371 3.928 1.00 12.22 H new ATOM 0 HG11 VAL A 20 1.683 -6.115 5.146 1.00 75.53 H new ATOM 0 HG12 VAL A 20 1.822 -7.869 5.413 1.00 75.53 H new ATOM 0 HG13 VAL A 20 2.943 -7.046 4.302 1.00 75.53 H new ATOM 0 HG21 VAL A 20 0.827 -5.238 3.029 1.00 2.43 H new ATOM 0 HG22 VAL A 20 2.045 -6.141 2.097 1.00 2.43 H new ATOM 0 HG23 VAL A 20 0.315 -6.342 1.730 1.00 2.43 H new ATOM 339 N ARG A 21 0.222 -10.396 4.181 1.00 15.23 N ATOM 340 CA ARG A 21 0.170 -11.468 5.169 1.00 14.14 C ATOM 341 C ARG A 21 1.047 -12.653 4.745 1.00 75.33 C ATOM 342 O ARG A 21 1.549 -13.399 5.589 1.00 52.11 O ATOM 343 CB ARG A 21 -1.289 -11.904 5.375 1.00 20.11 C ATOM 344 CG ARG A 21 -1.495 -12.908 6.500 1.00 23.12 C ATOM 345 CD ARG A 21 -1.446 -14.342 5.998 1.00 34.30 C ATOM 346 NE ARG A 21 -1.560 -15.296 7.095 1.00 22.44 N ATOM 347 CZ ARG A 21 -2.456 -16.279 7.144 1.00 11.24 C ATOM 348 NH1 ARG A 21 -3.320 -16.450 6.151 1.00 32.32 N ATOM 349 NH2 ARG A 21 -2.487 -17.085 8.192 1.00 55.14 N ATOM 0 H ARG A 21 -0.677 -10.174 3.752 1.00 15.23 H new ATOM 0 HA ARG A 21 0.565 -11.097 6.115 1.00 14.14 H new ATOM 0 HB2 ARG A 21 -1.894 -11.020 5.579 1.00 20.11 H new ATOM 0 HB3 ARG A 21 -1.660 -12.337 4.446 1.00 20.11 H new ATOM 0 HG2 ARG A 21 -0.727 -12.763 7.260 1.00 23.12 H new ATOM 0 HG3 ARG A 21 -2.457 -12.724 6.979 1.00 23.12 H new ATOM 0 HD2 ARG A 21 -2.254 -14.507 5.285 1.00 34.30 H new ATOM 0 HD3 ARG A 21 -0.511 -14.510 5.464 1.00 34.30 H new ATOM 0 HE ARG A 21 -0.910 -15.204 7.876 1.00 22.44 H new ATOM 0 HH11 ARG A 21 -3.300 -15.826 5.344 1.00 32.32 H new ATOM 0 HH12 ARG A 21 -4.004 -17.205 6.195 1.00 32.32 H new ATOM 0 HH21 ARG A 21 -1.826 -16.952 8.958 1.00 55.14 H new ATOM 0 HH22 ARG A 21 -3.172 -17.840 8.235 1.00 55.14 H new ATOM 363 N LYS A 22 1.242 -12.808 3.440 1.00 11.32 N ATOM 364 CA LYS A 22 2.023 -13.920 2.911 1.00 34.25 C ATOM 365 C LYS A 22 3.369 -13.443 2.356 1.00 32.33 C ATOM 366 O LYS A 22 4.424 -13.953 2.737 1.00 60.42 O ATOM 367 CB LYS A 22 1.225 -14.639 1.816 1.00 64.50 C ATOM 368 CG LYS A 22 1.882 -15.913 1.311 1.00 1.50 C ATOM 369 CD LYS A 22 1.057 -16.565 0.211 1.00 73.31 C ATOM 370 CE LYS A 22 1.684 -17.868 -0.261 1.00 11.25 C ATOM 371 NZ LYS A 22 1.730 -18.884 0.824 1.00 42.13 N ATOM 0 H LYS A 22 0.870 -12.178 2.729 1.00 11.32 H new ATOM 0 HA LYS A 22 2.226 -14.613 3.728 1.00 34.25 H new ATOM 0 HB2 LYS A 22 0.235 -14.881 2.201 1.00 64.50 H new ATOM 0 HB3 LYS A 22 1.083 -13.958 0.977 1.00 64.50 H new ATOM 0 HG2 LYS A 22 2.879 -15.685 0.934 1.00 1.50 H new ATOM 0 HG3 LYS A 22 2.006 -16.612 2.138 1.00 1.50 H new ATOM 0 HD2 LYS A 22 0.049 -16.757 0.577 1.00 73.31 H new ATOM 0 HD3 LYS A 22 0.965 -15.879 -0.631 1.00 73.31 H new ATOM 0 HE2 LYS A 22 1.115 -18.261 -1.103 1.00 11.25 H new ATOM 0 HE3 LYS A 22 2.694 -17.675 -0.622 1.00 11.25 H new ATOM 0 HZ1 LYS A 22 1.921 -19.821 0.415 1.00 42.13 H new ATOM 0 HZ2 LYS A 22 2.485 -18.640 1.496 1.00 42.13 H new ATOM 0 HZ3 LYS A 22 0.817 -18.903 1.321 1.00 42.13 H new ATOM 385 N TYR A 23 3.330 -12.455 1.468 1.00 63.50 N ATOM 386 CA TYR A 23 4.529 -11.983 0.775 1.00 32.14 C ATOM 387 C TYR A 23 5.212 -10.848 1.535 1.00 42.42 C ATOM 388 O TYR A 23 6.355 -10.499 1.239 1.00 11.54 O ATOM 389 CB TYR A 23 4.173 -11.485 -0.627 1.00 23.23 C ATOM 390 CG TYR A 23 3.574 -12.529 -1.541 1.00 64.35 C ATOM 391 CD1 TYR A 23 2.212 -12.803 -1.525 1.00 23.44 C ATOM 392 CD2 TYR A 23 4.373 -13.227 -2.435 1.00 43.53 C ATOM 393 CE1 TYR A 23 1.664 -13.744 -2.376 1.00 4.43 C ATOM 394 CE2 TYR A 23 3.834 -14.166 -3.291 1.00 54.51 C ATOM 395 CZ TYR A 23 2.482 -14.422 -3.258 1.00 22.15 C ATOM 396 OH TYR A 23 1.944 -15.355 -4.113 1.00 13.13 O ATOM 0 H TYR A 23 2.476 -11.961 1.208 1.00 63.50 H new ATOM 0 HA TYR A 23 5.214 -12.828 0.713 1.00 32.14 H new ATOM 0 HB2 TYR A 23 3.470 -10.657 -0.535 1.00 23.23 H new ATOM 0 HB3 TYR A 23 5.074 -11.087 -1.095 1.00 23.23 H new ATOM 0 HD1 TYR A 23 1.571 -12.272 -0.837 1.00 23.44 H new ATOM 0 HD2 TYR A 23 5.435 -13.032 -2.462 1.00 43.53 H new ATOM 0 HE1 TYR A 23 0.604 -13.948 -2.351 1.00 4.43 H new ATOM 0 HE2 TYR A 23 4.470 -14.697 -3.983 1.00 54.51 H new ATOM 0 HH TYR A 23 2.655 -15.739 -4.668 1.00 13.13 H new ATOM 406 N ARG A 24 4.484 -10.257 2.482 1.00 50.11 N ATOM 407 CA ARG A 24 4.966 -9.128 3.296 1.00 72.03 C ATOM 408 C ARG A 24 4.988 -7.809 2.527 1.00 44.03 C ATOM 409 O ARG A 24 5.015 -6.739 3.134 1.00 51.21 O ATOM 410 CB ARG A 24 6.341 -9.413 3.912 1.00 13.24 C ATOM 411 CG ARG A 24 6.268 -10.362 5.090 1.00 74.41 C ATOM 412 CD ARG A 24 5.212 -9.903 6.078 1.00 22.23 C ATOM 413 NE ARG A 24 5.218 -10.692 7.304 1.00 3.31 N ATOM 414 CZ ARG A 24 4.225 -10.694 8.192 1.00 53.21 C ATOM 415 NH1 ARG A 24 3.131 -9.970 7.969 1.00 71.25 N ATOM 416 NH2 ARG A 24 4.324 -11.426 9.295 1.00 74.42 N ATOM 0 H ARG A 24 3.534 -10.547 2.712 1.00 50.11 H new ATOM 0 HA ARG A 24 4.244 -9.019 4.105 1.00 72.03 H new ATOM 0 HB2 ARG A 24 6.995 -9.836 3.150 1.00 13.24 H new ATOM 0 HB3 ARG A 24 6.792 -8.474 4.234 1.00 13.24 H new ATOM 0 HG2 ARG A 24 6.035 -11.368 4.740 1.00 74.41 H new ATOM 0 HG3 ARG A 24 7.238 -10.413 5.584 1.00 74.41 H new ATOM 0 HD2 ARG A 24 5.379 -8.854 6.323 1.00 22.23 H new ATOM 0 HD3 ARG A 24 4.229 -9.969 5.612 1.00 22.23 H new ATOM 0 HE ARG A 24 6.031 -11.278 7.493 1.00 3.31 H new ATOM 0 HH11 ARG A 24 3.053 -9.413 7.118 1.00 71.25 H new ATOM 0 HH12 ARG A 24 2.371 -9.972 8.649 1.00 71.25 H new ATOM 0 HH21 ARG A 24 5.160 -11.986 9.462 1.00 74.42 H new ATOM 0 HH22 ARG A 24 3.564 -11.428 9.976 1.00 74.42 H new ATOM 430 N ARG A 25 4.956 -7.888 1.205 1.00 20.24 N ATOM 431 CA ARG A 25 4.963 -6.707 0.347 1.00 74.40 C ATOM 432 C ARG A 25 4.991 -7.129 -1.111 1.00 64.21 C ATOM 433 O ARG A 25 5.111 -8.316 -1.413 1.00 10.10 O ATOM 434 CB ARG A 25 6.167 -5.802 0.644 1.00 64.12 C ATOM 435 CG ARG A 25 7.517 -6.449 0.391 1.00 23.33 C ATOM 436 CD ARG A 25 8.641 -5.461 0.638 1.00 54.13 C ATOM 437 NE ARG A 25 9.953 -6.024 0.334 1.00 42.35 N ATOM 438 CZ ARG A 25 11.004 -5.298 -0.043 1.00 23.14 C ATOM 439 NH1 ARG A 25 10.905 -3.975 -0.143 1.00 14.51 N ATOM 440 NH2 ARG A 25 12.162 -5.894 -0.301 1.00 40.50 N ATOM 0 H ARG A 25 4.924 -8.771 0.695 1.00 20.24 H new ATOM 0 HA ARG A 25 4.054 -6.140 0.551 1.00 74.40 H new ATOM 0 HB2 ARG A 25 6.089 -4.902 0.033 1.00 64.12 H new ATOM 0 HB3 ARG A 25 6.119 -5.485 1.686 1.00 64.12 H new ATOM 0 HG2 ARG A 25 7.638 -7.315 1.042 1.00 23.33 H new ATOM 0 HG3 ARG A 25 7.565 -6.812 -0.636 1.00 23.33 H new ATOM 0 HD2 ARG A 25 8.480 -4.572 0.028 1.00 54.13 H new ATOM 0 HD3 ARG A 25 8.618 -5.142 1.680 1.00 54.13 H new ATOM 0 HE ARG A 25 10.072 -7.034 0.415 1.00 42.35 H new ATOM 0 HH11 ARG A 25 10.021 -3.512 0.070 1.00 14.51 H new ATOM 0 HH12 ARG A 25 11.713 -3.424 -0.432 1.00 14.51 H new ATOM 0 HH21 ARG A 25 12.246 -6.907 -0.210 1.00 40.50 H new ATOM 0 HH22 ARG A 25 12.968 -5.339 -0.590 1.00 40.50 H new ATOM 454 N PHE A 26 4.876 -6.160 -2.010 1.00 21.42 N ATOM 455 CA PHE A 26 4.945 -6.435 -3.434 1.00 63.15 C ATOM 456 C PHE A 26 5.758 -5.373 -4.166 1.00 5.33 C ATOM 457 O PHE A 26 5.220 -4.382 -4.654 1.00 30.33 O ATOM 458 CB PHE A 26 3.539 -6.574 -4.046 1.00 41.45 C ATOM 459 CG PHE A 26 2.546 -5.525 -3.610 1.00 33.43 C ATOM 460 CD1 PHE A 26 1.888 -5.642 -2.397 1.00 71.44 C ATOM 461 CD2 PHE A 26 2.263 -4.434 -4.417 1.00 53.50 C ATOM 462 CE1 PHE A 26 0.969 -4.694 -1.997 1.00 30.32 C ATOM 463 CE2 PHE A 26 1.344 -3.482 -4.022 1.00 53.50 C ATOM 464 CZ PHE A 26 0.698 -3.611 -2.811 1.00 51.40 C ATOM 0 H PHE A 26 4.735 -5.177 -1.775 1.00 21.42 H new ATOM 0 HA PHE A 26 5.458 -7.389 -3.558 1.00 63.15 H new ATOM 0 HB2 PHE A 26 3.627 -6.540 -5.132 1.00 41.45 H new ATOM 0 HB3 PHE A 26 3.143 -7.556 -3.789 1.00 41.45 H new ATOM 0 HD1 PHE A 26 2.097 -6.486 -1.756 1.00 71.44 H new ATOM 0 HD2 PHE A 26 2.767 -4.327 -5.366 1.00 53.50 H new ATOM 0 HE1 PHE A 26 0.462 -4.798 -1.049 1.00 30.32 H new ATOM 0 HE2 PHE A 26 1.132 -2.638 -4.661 1.00 53.50 H new ATOM 0 HZ PHE A 26 -0.019 -2.866 -2.499 1.00 51.40 H new ATOM 557 N ASN A 33 -5.069 -5.153 -8.995 1.00 72.53 N ATOM 558 CA ASN A 33 -5.101 -3.726 -8.730 1.00 70.25 C ATOM 559 C ASN A 33 -3.845 -3.333 -7.956 1.00 64.22 C ATOM 560 O ASN A 33 -3.366 -2.203 -8.054 1.00 60.00 O ATOM 561 CB ASN A 33 -6.358 -3.348 -7.943 1.00 41.15 C ATOM 562 CG ASN A 33 -6.790 -1.913 -8.189 1.00 44.13 C ATOM 563 OD1 ASN A 33 -7.554 -1.636 -9.115 1.00 54.44 O ATOM 564 ND2 ASN A 33 -6.334 -0.996 -7.357 1.00 64.51 N ATOM 0 HA ASN A 33 -5.127 -3.186 -9.676 1.00 70.25 H new ATOM 0 HB2 ASN A 33 -7.171 -4.021 -8.218 1.00 41.15 H new ATOM 0 HB3 ASN A 33 -6.173 -3.491 -6.878 1.00 41.15 H new ATOM 0 HD21 ASN A 33 -6.613 -0.021 -7.470 1.00 64.51 H new ATOM 0 HD22 ASN A 33 -5.703 -1.262 -6.601 1.00 64.51 H new ATOM 571 N LEU A 34 -3.307 -4.297 -7.211 1.00 62.31 N ATOM 572 CA LEU A 34 -2.080 -4.101 -6.449 1.00 24.21 C ATOM 573 C LEU A 34 -0.900 -3.824 -7.377 1.00 12.44 C ATOM 574 O LEU A 34 -0.090 -2.936 -7.104 1.00 42.10 O ATOM 575 CB LEU A 34 -1.777 -5.326 -5.587 1.00 53.21 C ATOM 576 CG LEU A 34 -2.808 -5.639 -4.502 1.00 25.22 C ATOM 577 CD1 LEU A 34 -2.381 -6.862 -3.708 1.00 63.12 C ATOM 578 CD2 LEU A 34 -2.997 -4.444 -3.579 1.00 71.33 C ATOM 0 H LEU A 34 -3.708 -5.230 -7.120 1.00 62.31 H new ATOM 0 HA LEU A 34 -2.228 -3.237 -5.801 1.00 24.21 H new ATOM 0 HB2 LEU A 34 -1.687 -6.194 -6.240 1.00 53.21 H new ATOM 0 HB3 LEU A 34 -0.807 -5.183 -5.111 1.00 53.21 H new ATOM 0 HG LEU A 34 -3.762 -5.851 -4.984 1.00 25.22 H new ATOM 0 HD11 LEU A 34 -3.124 -7.074 -2.939 1.00 63.12 H new ATOM 0 HD12 LEU A 34 -2.296 -7.719 -4.377 1.00 63.12 H new ATOM 0 HD13 LEU A 34 -1.416 -6.672 -3.238 1.00 63.12 H new ATOM 0 HD21 LEU A 34 -3.735 -4.688 -2.814 1.00 71.33 H new ATOM 0 HD22 LEU A 34 -2.048 -4.199 -3.102 1.00 71.33 H new ATOM 0 HD23 LEU A 34 -3.344 -3.588 -4.158 1.00 71.33 H new ATOM 590 N GLY A 35 -0.800 -4.591 -8.468 1.00 31.41 N ATOM 591 CA GLY A 35 0.247 -4.359 -9.448 1.00 25.21 C ATOM 592 C GLY A 35 0.304 -2.917 -9.915 1.00 22.10 C ATOM 593 O GLY A 35 1.384 -2.338 -10.035 1.00 22.31 O ATOM 0 H GLY A 35 -1.426 -5.366 -8.686 1.00 31.41 H new ATOM 0 HA2 GLY A 35 1.209 -4.635 -9.017 1.00 25.21 H new ATOM 0 HA3 GLY A 35 0.084 -5.009 -10.308 1.00 25.21 H new ATOM 597 N GLY A 36 -0.854 -2.326 -10.161 1.00 43.53 N ATOM 598 CA GLY A 36 -0.892 -0.945 -10.598 1.00 4.31 C ATOM 599 C GLY A 36 -0.755 0.025 -9.445 1.00 41.41 C ATOM 600 O GLY A 36 -0.157 1.093 -9.595 1.00 2.12 O ATOM 0 H GLY A 36 -1.765 -2.774 -10.067 1.00 43.53 H new ATOM 0 HA2 GLY A 36 -0.089 -0.770 -11.314 1.00 4.31 H new ATOM 0 HA3 GLY A 36 -1.831 -0.757 -11.119 1.00 4.31 H new ATOM 604 N TRP A 37 -1.308 -0.345 -8.293 1.00 62.41 N ATOM 605 CA TRP A 37 -1.198 0.467 -7.088 1.00 24.25 C ATOM 606 C TRP A 37 0.266 0.701 -6.751 1.00 73.24 C ATOM 607 O TRP A 37 0.687 1.836 -6.532 1.00 61.04 O ATOM 608 CB TRP A 37 -1.896 -0.213 -5.911 1.00 24.02 C ATOM 609 CG TRP A 37 -2.102 0.716 -4.760 1.00 0.01 C ATOM 610 CD1 TRP A 37 -3.001 1.737 -4.702 1.00 54.43 C ATOM 611 CD2 TRP A 37 -1.401 0.728 -3.508 1.00 53.01 C ATOM 612 NE1 TRP A 37 -2.905 2.384 -3.502 1.00 73.13 N ATOM 613 CE2 TRP A 37 -1.932 1.783 -2.748 1.00 50.35 C ATOM 614 CE3 TRP A 37 -0.381 -0.050 -2.954 1.00 75.12 C ATOM 615 CZ2 TRP A 37 -1.476 2.084 -1.468 1.00 3.45 C ATOM 616 CZ3 TRP A 37 0.070 0.249 -1.683 1.00 42.42 C ATOM 617 CH2 TRP A 37 -0.479 1.307 -0.952 1.00 31.11 C ATOM 0 H TRP A 37 -1.839 -1.207 -8.170 1.00 62.41 H new ATOM 0 HA TRP A 37 -1.684 1.425 -7.274 1.00 24.25 H new ATOM 0 HB2 TRP A 37 -2.860 -0.601 -6.239 1.00 24.02 H new ATOM 0 HB3 TRP A 37 -1.303 -1.067 -5.584 1.00 24.02 H new ATOM 0 HD1 TRP A 37 -3.691 1.998 -5.491 1.00 54.43 H new ATOM 0 HE1 TRP A 37 -3.467 3.185 -3.214 1.00 73.13 H new ATOM 0 HE3 TRP A 37 0.047 -0.871 -3.510 1.00 75.12 H new ATOM 0 HZ2 TRP A 37 -1.896 2.903 -0.903 1.00 3.45 H new ATOM 0 HZ3 TRP A 37 0.860 -0.344 -1.247 1.00 42.42 H new ATOM 0 HH2 TRP A 37 -0.107 1.514 0.041 1.00 31.11 H new ATOM 628 N CYS A 38 1.039 -0.379 -6.740 1.00 63.42 N ATOM 629 CA CYS A 38 2.463 -0.308 -6.446 1.00 43.41 C ATOM 630 C CYS A 38 3.168 0.615 -7.429 1.00 12.43 C ATOM 631 O CYS A 38 3.875 1.536 -7.029 1.00 44.14 O ATOM 632 CB CYS A 38 3.080 -1.707 -6.510 1.00 13.11 C ATOM 633 SG CYS A 38 4.829 -1.787 -6.054 1.00 74.51 S ATOM 0 H CYS A 38 0.699 -1.321 -6.933 1.00 63.42 H new ATOM 0 HA CYS A 38 2.589 0.094 -5.441 1.00 43.41 H new ATOM 0 HB2 CYS A 38 2.517 -2.368 -5.851 1.00 13.11 H new ATOM 0 HB3 CYS A 38 2.965 -2.093 -7.523 1.00 13.11 H new ATOM 0 HG CYS A 38 5.117 -2.987 -5.646 1.00 74.51 H new ATOM 639 N HIS A 39 2.931 0.384 -8.714 1.00 43.43 N ATOM 640 CA HIS A 39 3.596 1.136 -9.773 1.00 0.41 C ATOM 641 C HIS A 39 3.275 2.629 -9.712 1.00 61.52 C ATOM 642 O HIS A 39 4.138 3.467 -9.972 1.00 74.53 O ATOM 643 CB HIS A 39 3.201 0.571 -11.138 1.00 12.11 C ATOM 644 CG HIS A 39 4.021 -0.611 -11.558 1.00 70.11 C ATOM 645 ND1 HIS A 39 3.523 -1.891 -11.604 1.00 41.20 N ATOM 646 CD2 HIS A 39 5.311 -0.696 -11.964 1.00 11.20 C ATOM 647 CE1 HIS A 39 4.468 -2.714 -12.018 1.00 33.02 C ATOM 648 NE2 HIS A 39 5.560 -2.015 -12.245 1.00 74.22 N ATOM 0 H HIS A 39 2.278 -0.324 -9.051 1.00 43.43 H new ATOM 0 HA HIS A 39 4.671 1.029 -9.625 1.00 0.41 H new ATOM 0 HB2 HIS A 39 2.150 0.283 -11.112 1.00 12.11 H new ATOM 0 HB3 HIS A 39 3.298 1.355 -11.889 1.00 12.11 H new ATOM 0 HD1 HIS A 39 2.571 -2.163 -11.357 1.00 41.20 H new ATOM 0 HD2 HIS A 39 6.012 0.121 -12.050 1.00 11.20 H new ATOM 0 HE1 HIS A 39 4.363 -3.781 -12.149 1.00 33.02 H new ATOM 657 N THR A 40 2.040 2.957 -9.368 1.00 32.25 N ATOM 658 CA THR A 40 1.598 4.346 -9.337 1.00 0.31 C ATOM 659 C THR A 40 1.994 5.029 -8.026 1.00 65.11 C ATOM 660 O THR A 40 2.363 6.208 -8.011 1.00 11.14 O ATOM 661 CB THR A 40 0.069 4.425 -9.525 1.00 13.24 C ATOM 662 OG1 THR A 40 -0.322 3.585 -10.621 1.00 32.14 O ATOM 663 CG2 THR A 40 -0.380 5.851 -9.801 1.00 15.14 C ATOM 0 H THR A 40 1.323 2.281 -9.106 1.00 32.25 H new ATOM 0 HA THR A 40 2.091 4.869 -10.157 1.00 0.31 H new ATOM 0 HB THR A 40 -0.405 4.088 -8.603 1.00 13.24 H new ATOM 0 HG1 THR A 40 -0.291 2.646 -10.341 1.00 32.14 H new ATOM 0 HG21 THR A 40 -1.462 5.873 -9.929 1.00 15.14 H new ATOM 0 HG22 THR A 40 -0.100 6.489 -8.963 1.00 15.14 H new ATOM 0 HG23 THR A 40 0.100 6.214 -10.710 1.00 15.14 H new ATOM 671 N GLN A 41 1.946 4.278 -6.934 1.00 1.41 N ATOM 672 CA GLN A 41 2.225 4.830 -5.614 1.00 73.10 C ATOM 673 C GLN A 41 3.705 5.120 -5.431 1.00 33.22 C ATOM 674 O GLN A 41 4.083 5.882 -4.541 1.00 42.33 O ATOM 675 CB GLN A 41 1.727 3.889 -4.521 1.00 51.43 C ATOM 676 CG GLN A 41 0.538 4.442 -3.756 1.00 72.34 C ATOM 677 CD GLN A 41 -0.659 4.760 -4.640 1.00 4.33 C ATOM 678 OE1 GLN A 41 -1.406 5.696 -4.370 1.00 42.24 O ATOM 679 NE2 GLN A 41 -0.870 3.968 -5.681 1.00 1.24 N ATOM 0 H GLN A 41 1.716 3.284 -6.936 1.00 1.41 H new ATOM 0 HA GLN A 41 1.689 5.775 -5.533 1.00 73.10 H new ATOM 0 HB2 GLN A 41 1.451 2.935 -4.969 1.00 51.43 H new ATOM 0 HB3 GLN A 41 2.540 3.690 -3.823 1.00 51.43 H new ATOM 0 HG2 GLN A 41 0.237 3.720 -2.997 1.00 72.34 H new ATOM 0 HG3 GLN A 41 0.843 5.348 -3.232 1.00 72.34 H new ATOM 0 HE21 GLN A 41 -0.228 3.199 -5.875 1.00 1.24 H new ATOM 0 HE22 GLN A 41 -1.674 4.127 -6.288 1.00 1.24 H new ATOM 688 N ARG A 42 4.535 4.512 -6.274 1.00 34.42 N ATOM 689 CA ARG A 42 5.964 4.814 -6.298 1.00 60.34 C ATOM 690 C ARG A 42 6.175 6.311 -6.442 1.00 51.45 C ATOM 691 O ARG A 42 6.947 6.924 -5.702 1.00 53.31 O ATOM 692 CB ARG A 42 6.654 4.113 -7.469 1.00 63.54 C ATOM 693 CG ARG A 42 6.628 2.602 -7.392 1.00 10.41 C ATOM 694 CD ARG A 42 7.327 2.103 -6.147 1.00 0.43 C ATOM 695 NE ARG A 42 7.331 0.646 -6.078 1.00 24.20 N ATOM 696 CZ ARG A 42 8.337 -0.072 -5.588 1.00 31.43 C ATOM 697 NH1 ARG A 42 9.452 0.519 -5.172 1.00 71.41 N ATOM 698 NH2 ARG A 42 8.240 -1.390 -5.533 1.00 20.11 N ATOM 0 H ARG A 42 4.243 3.807 -6.950 1.00 34.42 H new ATOM 0 HA ARG A 42 6.394 4.458 -5.362 1.00 60.34 H new ATOM 0 HB2 ARG A 42 6.176 4.426 -8.397 1.00 63.54 H new ATOM 0 HB3 ARG A 42 7.691 4.445 -7.516 1.00 63.54 H new ATOM 0 HG2 ARG A 42 5.595 2.253 -7.396 1.00 10.41 H new ATOM 0 HG3 ARG A 42 7.110 2.182 -8.275 1.00 10.41 H new ATOM 0 HD2 ARG A 42 8.353 2.471 -6.134 1.00 0.43 H new ATOM 0 HD3 ARG A 42 6.832 2.508 -5.264 1.00 0.43 H new ATOM 0 HE ARG A 42 6.512 0.148 -6.427 1.00 24.20 H new ATOM 0 HH11 ARG A 42 9.542 1.534 -5.227 1.00 71.41 H new ATOM 0 HH12 ARG A 42 10.217 -0.042 -4.798 1.00 71.41 H new ATOM 0 HH21 ARG A 42 7.395 -1.854 -5.866 1.00 20.11 H new ATOM 0 HH22 ARG A 42 9.011 -1.943 -5.157 1.00 20.11 H new ATOM 712 N LYS A 43 5.455 6.891 -7.392 1.00 4.11 N ATOM 713 CA LYS A 43 5.580 8.298 -7.692 1.00 33.21 C ATOM 714 C LYS A 43 5.000 9.147 -6.564 1.00 33.31 C ATOM 715 O LYS A 43 5.602 10.139 -6.171 1.00 61.42 O ATOM 716 CB LYS A 43 4.903 8.609 -9.036 1.00 71.14 C ATOM 717 CG LYS A 43 5.018 10.063 -9.466 1.00 40.40 C ATOM 718 CD LYS A 43 3.819 10.879 -9.020 1.00 44.11 C ATOM 719 CE LYS A 43 2.827 11.076 -10.154 1.00 34.03 C ATOM 720 NZ LYS A 43 3.414 11.857 -11.276 1.00 42.31 N ATOM 0 H LYS A 43 4.774 6.398 -7.969 1.00 4.11 H new ATOM 0 HA LYS A 43 6.637 8.549 -7.776 1.00 33.21 H new ATOM 0 HB2 LYS A 43 5.343 7.977 -9.807 1.00 71.14 H new ATOM 0 HB3 LYS A 43 3.848 8.343 -8.970 1.00 71.14 H new ATOM 0 HG2 LYS A 43 5.927 10.495 -9.048 1.00 40.40 H new ATOM 0 HG3 LYS A 43 5.110 10.115 -10.551 1.00 40.40 H new ATOM 0 HD2 LYS A 43 3.326 10.378 -8.187 1.00 44.11 H new ATOM 0 HD3 LYS A 43 4.154 11.850 -8.655 1.00 44.11 H new ATOM 0 HE2 LYS A 43 2.498 10.104 -10.521 1.00 34.03 H new ATOM 0 HE3 LYS A 43 1.943 11.590 -9.777 1.00 34.03 H new ATOM 0 HZ1 LYS A 43 2.657 12.354 -11.786 1.00 42.31 H new ATOM 0 HZ2 LYS A 43 4.091 12.551 -10.899 1.00 42.31 H new ATOM 0 HZ3 LYS A 43 3.905 11.213 -11.928 1.00 42.31 H new ATOM 734 N MET A 44 3.851 8.742 -6.029 1.00 72.42 N ATOM 735 CA MET A 44 3.183 9.506 -4.974 1.00 14.23 C ATOM 736 C MET A 44 4.040 9.548 -3.717 1.00 44.51 C ATOM 737 O MET A 44 4.074 10.551 -2.999 1.00 41.33 O ATOM 738 CB MET A 44 1.820 8.892 -4.640 1.00 70.14 C ATOM 739 CG MET A 44 0.998 8.544 -5.863 1.00 64.14 C ATOM 740 SD MET A 44 0.821 9.933 -6.990 1.00 14.13 S ATOM 741 CE MET A 44 0.251 9.074 -8.446 1.00 54.41 C ATOM 0 H MET A 44 3.362 7.891 -6.307 1.00 72.42 H new ATOM 0 HA MET A 44 3.036 10.522 -5.341 1.00 14.23 H new ATOM 0 HB2 MET A 44 1.972 7.991 -4.046 1.00 70.14 H new ATOM 0 HB3 MET A 44 1.258 9.591 -4.021 1.00 70.14 H new ATOM 0 HG2 MET A 44 1.467 7.712 -6.388 1.00 64.14 H new ATOM 0 HG3 MET A 44 0.010 8.207 -5.549 1.00 64.14 H new ATOM 0 HE1 MET A 44 0.004 9.798 -9.223 1.00 54.41 H new ATOM 0 HE2 MET A 44 1.035 8.408 -8.806 1.00 54.41 H new ATOM 0 HE3 MET A 44 -0.636 8.490 -8.200 1.00 54.41 H new ATOM 751 N ARG A 45 4.729 8.448 -3.465 1.00 13.41 N ATOM 752 CA ARG A 45 5.582 8.322 -2.294 1.00 32.01 C ATOM 753 C ARG A 45 6.798 9.229 -2.430 1.00 53.13 C ATOM 754 O ARG A 45 7.108 10.008 -1.528 1.00 22.33 O ATOM 755 CB ARG A 45 6.004 6.851 -2.126 1.00 64.32 C ATOM 756 CG ARG A 45 6.569 6.484 -0.753 1.00 1.51 C ATOM 757 CD ARG A 45 7.936 7.099 -0.483 1.00 22.12 C ATOM 758 NE ARG A 45 8.975 6.582 -1.375 1.00 64.13 N ATOM 759 CZ ARG A 45 10.262 6.498 -1.040 1.00 3.14 C ATOM 760 NH1 ARG A 45 10.657 6.849 0.180 1.00 65.30 N ATOM 761 NH2 ARG A 45 11.148 6.050 -1.924 1.00 70.15 N ATOM 0 H ARG A 45 4.714 7.621 -4.062 1.00 13.41 H new ATOM 0 HA ARG A 45 5.032 8.631 -1.405 1.00 32.01 H new ATOM 0 HB2 ARG A 45 5.140 6.218 -2.326 1.00 64.32 H new ATOM 0 HB3 ARG A 45 6.753 6.617 -2.883 1.00 64.32 H new ATOM 0 HG2 ARG A 45 5.872 6.811 0.019 1.00 1.51 H new ATOM 0 HG3 ARG A 45 6.644 5.399 -0.676 1.00 1.51 H new ATOM 0 HD2 ARG A 45 7.872 8.181 -0.596 1.00 22.12 H new ATOM 0 HD3 ARG A 45 8.220 6.903 0.551 1.00 22.12 H new ATOM 0 HE ARG A 45 8.698 6.268 -2.305 1.00 64.13 H new ATOM 0 HH11 ARG A 45 9.975 7.183 0.861 1.00 65.30 H new ATOM 0 HH12 ARG A 45 11.642 6.784 0.435 1.00 65.30 H new ATOM 0 HH21 ARG A 45 10.842 5.771 -2.856 1.00 70.15 H new ATOM 0 HH22 ARG A 45 12.134 5.985 -1.670 1.00 70.15 H new ATOM 775 N LYS A 46 7.464 9.145 -3.571 1.00 34.03 N ATOM 776 CA LYS A 46 8.673 9.919 -3.802 1.00 44.34 C ATOM 777 C LYS A 46 8.340 11.401 -3.971 1.00 63.51 C ATOM 778 O LYS A 46 9.125 12.272 -3.593 1.00 43.31 O ATOM 779 CB LYS A 46 9.411 9.372 -5.028 1.00 41.45 C ATOM 780 CG LYS A 46 10.837 9.878 -5.168 1.00 62.10 C ATOM 781 CD LYS A 46 10.934 11.113 -6.051 1.00 2.31 C ATOM 782 CE LYS A 46 10.606 10.784 -7.497 1.00 0.03 C ATOM 783 NZ LYS A 46 11.050 11.853 -8.428 1.00 50.33 N ATOM 0 H LYS A 46 7.188 8.549 -4.351 1.00 34.03 H new ATOM 0 HA LYS A 46 9.327 9.826 -2.935 1.00 44.34 H new ATOM 0 HB2 LYS A 46 9.426 8.283 -4.974 1.00 41.45 H new ATOM 0 HB3 LYS A 46 8.852 9.639 -5.925 1.00 41.45 H new ATOM 0 HG2 LYS A 46 11.235 10.110 -4.180 1.00 62.10 H new ATOM 0 HG3 LYS A 46 11.460 9.087 -5.586 1.00 62.10 H new ATOM 0 HD2 LYS A 46 10.250 11.879 -5.686 1.00 2.31 H new ATOM 0 HD3 LYS A 46 11.940 11.529 -5.989 1.00 2.31 H new ATOM 0 HE2 LYS A 46 11.084 9.843 -7.772 1.00 0.03 H new ATOM 0 HE3 LYS A 46 9.531 10.638 -7.600 1.00 0.03 H new ATOM 0 HZ1 LYS A 46 10.806 11.587 -9.403 1.00 50.33 H new ATOM 0 HZ2 LYS A 46 10.575 12.745 -8.184 1.00 50.33 H new ATOM 0 HZ3 LYS A 46 12.080 11.976 -8.350 1.00 50.33 H new ATOM 797 N GLN A 47 7.163 11.675 -4.521 1.00 42.14 N ATOM 798 CA GLN A 47 6.709 13.040 -4.734 1.00 54.43 C ATOM 799 C GLN A 47 6.325 13.690 -3.409 1.00 23.45 C ATOM 800 O GLN A 47 6.289 14.914 -3.291 1.00 54.24 O ATOM 801 CB GLN A 47 5.500 13.044 -5.666 1.00 53.11 C ATOM 802 CG GLN A 47 5.399 14.288 -6.521 1.00 42.25 C ATOM 803 CD GLN A 47 6.458 14.332 -7.604 1.00 32.24 C ATOM 804 OE1 GLN A 47 6.909 15.401 -8.005 1.00 61.21 O ATOM 805 NE2 GLN A 47 6.854 13.166 -8.094 1.00 23.34 N ATOM 0 H GLN A 47 6.502 10.962 -4.829 1.00 42.14 H new ATOM 0 HA GLN A 47 7.523 13.607 -5.185 1.00 54.43 H new ATOM 0 HB2 GLN A 47 5.549 12.170 -6.315 1.00 53.11 H new ATOM 0 HB3 GLN A 47 4.592 12.948 -5.070 1.00 53.11 H new ATOM 0 HG2 GLN A 47 4.411 14.331 -6.980 1.00 42.25 H new ATOM 0 HG3 GLN A 47 5.494 15.170 -5.887 1.00 42.25 H new ATOM 0 HE21 GLN A 47 6.455 12.299 -7.734 1.00 23.34 H new ATOM 0 HE22 GLN A 47 7.558 13.135 -8.831 1.00 23.34 H new ATOM 814 N GLY A 48 6.021 12.858 -2.419 1.00 54.24 N ATOM 815 CA GLY A 48 5.607 13.365 -1.127 1.00 13.55 C ATOM 816 C GLY A 48 4.161 13.813 -1.131 1.00 64.44 C ATOM 817 O GLY A 48 3.812 14.819 -0.512 1.00 41.22 O ATOM 0 H GLY A 48 6.054 11.841 -2.490 1.00 54.24 H new ATOM 0 HA2 GLY A 48 5.745 12.590 -0.372 1.00 13.55 H new ATOM 0 HA3 GLY A 48 6.245 14.202 -0.844 1.00 13.55 H new ATOM 821 N LYS A 49 3.318 13.079 -1.845 1.00 72.13 N ATOM 822 CA LYS A 49 1.893 13.386 -1.886 1.00 1.11 C ATOM 823 C LYS A 49 1.068 12.206 -1.389 1.00 44.25 C ATOM 824 O LYS A 49 -0.162 12.264 -1.337 1.00 41.12 O ATOM 825 CB LYS A 49 1.455 13.782 -3.295 1.00 24.03 C ATOM 826 CG LYS A 49 1.837 12.783 -4.372 1.00 74.32 C ATOM 827 CD LYS A 49 1.208 13.146 -5.707 1.00 3.24 C ATOM 828 CE LYS A 49 -0.303 12.987 -5.661 1.00 51.42 C ATOM 829 NZ LYS A 49 -0.950 13.433 -6.921 1.00 32.50 N ATOM 0 H LYS A 49 3.594 12.270 -2.402 1.00 72.13 H new ATOM 0 HA LYS A 49 1.719 14.234 -1.223 1.00 1.11 H new ATOM 0 HB2 LYS A 49 0.373 13.911 -3.303 1.00 24.03 H new ATOM 0 HB3 LYS A 49 1.894 14.749 -3.541 1.00 24.03 H new ATOM 0 HG2 LYS A 49 2.922 12.752 -4.475 1.00 74.32 H new ATOM 0 HG3 LYS A 49 1.516 11.784 -4.076 1.00 74.32 H new ATOM 0 HD2 LYS A 49 1.461 14.175 -5.964 1.00 3.24 H new ATOM 0 HD3 LYS A 49 1.620 12.511 -6.491 1.00 3.24 H new ATOM 0 HE2 LYS A 49 -0.552 11.942 -5.476 1.00 51.42 H new ATOM 0 HE3 LYS A 49 -0.702 13.562 -4.826 1.00 51.42 H new ATOM 0 HZ1 LYS A 49 -1.980 13.307 -6.846 1.00 32.50 H new ATOM 0 HZ2 LYS A 49 -0.735 14.437 -7.085 1.00 32.50 H new ATOM 0 HZ3 LYS A 49 -0.589 12.867 -7.716 1.00 32.50 H new ATOM 843 N LEU A 50 1.755 11.129 -1.042 1.00 54.12 N ATOM 844 CA LEU A 50 1.115 9.984 -0.409 1.00 53.43 C ATOM 845 C LEU A 50 0.663 10.350 1.003 1.00 43.04 C ATOM 846 O LEU A 50 1.345 11.103 1.697 1.00 63.42 O ATOM 847 CB LEU A 50 2.087 8.798 -0.343 1.00 64.43 C ATOM 848 CG LEU A 50 1.934 7.739 -1.437 1.00 33.23 C ATOM 849 CD1 LEU A 50 2.899 6.591 -1.210 1.00 31.13 C ATOM 850 CD2 LEU A 50 0.524 7.203 -1.474 1.00 0.44 C ATOM 0 H LEU A 50 2.759 11.023 -1.188 1.00 54.12 H new ATOM 0 HA LEU A 50 0.247 9.701 -1.005 1.00 53.43 H new ATOM 0 HB2 LEU A 50 3.105 9.186 -0.382 1.00 64.43 H new ATOM 0 HB3 LEU A 50 1.968 8.311 0.625 1.00 64.43 H new ATOM 0 HG LEU A 50 2.159 8.216 -2.391 1.00 33.23 H new ATOM 0 HD11 LEU A 50 2.774 5.849 -1.999 1.00 31.13 H new ATOM 0 HD12 LEU A 50 3.922 6.967 -1.225 1.00 31.13 H new ATOM 0 HD13 LEU A 50 2.696 6.130 -0.243 1.00 31.13 H new ATOM 0 HD21 LEU A 50 0.441 6.452 -2.260 1.00 0.44 H new ATOM 0 HD22 LEU A 50 0.281 6.751 -0.512 1.00 0.44 H new ATOM 0 HD23 LEU A 50 -0.170 8.019 -1.677 1.00 0.44 H new ATOM 862 N PRO A 51 -0.501 9.839 1.436 1.00 74.32 N ATOM 863 CA PRO A 51 -0.987 10.015 2.798 1.00 11.33 C ATOM 864 C PRO A 51 -0.210 9.157 3.783 1.00 11.02 C ATOM 865 O PRO A 51 0.115 7.997 3.505 1.00 54.41 O ATOM 866 CB PRO A 51 -2.456 9.575 2.738 1.00 21.21 C ATOM 867 CG PRO A 51 -2.767 9.417 1.290 1.00 25.31 C ATOM 868 CD PRO A 51 -1.463 9.104 0.623 1.00 44.00 C ATOM 0 HA PRO A 51 -0.868 11.042 3.142 1.00 11.33 H new ATOM 0 HB2 PRO A 51 -2.607 8.639 3.276 1.00 21.21 H new ATOM 0 HB3 PRO A 51 -3.107 10.317 3.200 1.00 21.21 H new ATOM 0 HG2 PRO A 51 -3.490 8.617 1.131 1.00 25.31 H new ATOM 0 HG3 PRO A 51 -3.205 10.328 0.883 1.00 25.31 H new ATOM 0 HD2 PRO A 51 -1.256 8.034 0.620 1.00 44.00 H new ATOM 0 HD3 PRO A 51 -1.450 9.434 -0.416 1.00 44.00 H new ATOM 876 N ASN A 52 0.093 9.745 4.918 1.00 21.13 N ATOM 877 CA ASN A 52 0.897 9.091 5.946 1.00 71.54 C ATOM 878 C ASN A 52 0.134 7.985 6.666 1.00 5.42 C ATOM 879 O ASN A 52 0.727 6.975 7.039 1.00 1.21 O ATOM 880 CB ASN A 52 1.422 10.109 6.961 1.00 75.11 C ATOM 881 CG ASN A 52 2.540 10.966 6.396 1.00 51.13 C ATOM 882 OD1 ASN A 52 2.568 11.268 5.203 1.00 22.44 O ATOM 883 ND2 ASN A 52 3.473 11.362 7.248 1.00 2.14 N ATOM 0 H ASN A 52 -0.207 10.689 5.162 1.00 21.13 H new ATOM 0 HA ASN A 52 1.740 8.629 5.432 1.00 71.54 H new ATOM 0 HB2 ASN A 52 0.603 10.752 7.284 1.00 75.11 H new ATOM 0 HB3 ASN A 52 1.782 9.583 7.845 1.00 75.11 H new ATOM 0 HD21 ASN A 52 4.249 11.938 6.923 1.00 2.14 H new ATOM 0 HD22 ASN A 52 3.415 11.091 8.230 1.00 2.14 H new ATOM 890 N ASP A 53 -1.172 8.169 6.860 1.00 14.52 N ATOM 891 CA ASP A 53 -1.983 7.184 7.592 1.00 52.13 C ATOM 892 C ASP A 53 -1.837 5.805 6.970 1.00 2.44 C ATOM 893 O ASP A 53 -1.508 4.836 7.653 1.00 13.23 O ATOM 894 CB ASP A 53 -3.464 7.568 7.601 1.00 73.35 C ATOM 895 CG ASP A 53 -3.746 8.852 8.352 1.00 32.15 C ATOM 896 OD1 ASP A 53 -3.644 8.856 9.595 1.00 21.03 O ATOM 897 OD2 ASP A 53 -4.080 9.864 7.699 1.00 71.10 O ATOM 0 H ASP A 53 -1.691 8.981 6.526 1.00 14.52 H new ATOM 0 HA ASP A 53 -1.618 7.169 8.619 1.00 52.13 H new ATOM 0 HB2 ASP A 53 -3.811 7.673 6.573 1.00 73.35 H new ATOM 0 HB3 ASP A 53 -4.039 6.759 8.051 1.00 73.35 H new ATOM 902 N ARG A 54 -2.050 5.742 5.660 1.00 50.34 N ATOM 903 CA ARG A 54 -1.905 4.507 4.902 1.00 60.12 C ATOM 904 C ARG A 54 -0.517 3.900 5.091 1.00 14.34 C ATOM 905 O ARG A 54 -0.376 2.684 5.204 1.00 1.01 O ATOM 906 CB ARG A 54 -2.150 4.784 3.421 1.00 70.51 C ATOM 907 CG ARG A 54 -1.664 3.674 2.509 1.00 4.11 C ATOM 908 CD ARG A 54 -1.074 4.251 1.243 1.00 44.03 C ATOM 909 NE ARG A 54 -0.193 5.377 1.554 1.00 53.34 N ATOM 910 CZ ARG A 54 1.132 5.309 1.590 1.00 51.11 C ATOM 911 NH1 ARG A 54 1.758 4.196 1.221 1.00 62.41 N ATOM 912 NH2 ARG A 54 1.830 6.365 1.993 1.00 44.11 N ATOM 0 H ARG A 54 -2.328 6.545 5.096 1.00 50.34 H new ATOM 0 HA ARG A 54 -2.640 3.792 5.271 1.00 60.12 H new ATOM 0 HB2 ARG A 54 -3.217 4.935 3.260 1.00 70.51 H new ATOM 0 HB3 ARG A 54 -1.652 5.714 3.146 1.00 70.51 H new ATOM 0 HG2 ARG A 54 -0.916 3.073 3.025 1.00 4.11 H new ATOM 0 HG3 ARG A 54 -2.492 3.009 2.262 1.00 4.11 H new ATOM 0 HD2 ARG A 54 -0.515 3.481 0.711 1.00 44.03 H new ATOM 0 HD3 ARG A 54 -1.874 4.580 0.579 1.00 44.03 H new ATOM 0 HE ARG A 54 -0.627 6.277 1.757 1.00 53.34 H new ATOM 0 HH11 ARG A 54 1.220 3.388 0.908 1.00 62.41 H new ATOM 0 HH12 ARG A 54 2.777 4.150 1.251 1.00 62.41 H new ATOM 0 HH21 ARG A 54 1.347 7.219 2.272 1.00 44.11 H new ATOM 0 HH22 ARG A 54 2.849 6.322 2.024 1.00 44.11 H new ATOM 926 N ARG A 55 0.500 4.754 5.140 1.00 72.04 N ATOM 927 CA ARG A 55 1.874 4.295 5.301 1.00 44.14 C ATOM 928 C ARG A 55 2.029 3.520 6.601 1.00 40.14 C ATOM 929 O ARG A 55 2.660 2.462 6.639 1.00 42.44 O ATOM 930 CB ARG A 55 2.840 5.479 5.312 1.00 33.14 C ATOM 931 CG ARG A 55 4.300 5.068 5.412 1.00 72.41 C ATOM 932 CD ARG A 55 5.121 6.118 6.132 1.00 30.44 C ATOM 933 NE ARG A 55 6.560 5.853 6.050 1.00 33.41 N ATOM 934 CZ ARG A 55 7.478 6.424 6.834 1.00 11.32 C ATOM 935 NH1 ARG A 55 7.111 7.259 7.798 1.00 3.32 N ATOM 936 NH2 ARG A 55 8.763 6.147 6.660 1.00 61.11 N ATOM 0 H ARG A 55 0.398 5.767 5.071 1.00 72.04 H new ATOM 0 HA ARG A 55 2.108 3.644 4.459 1.00 44.14 H new ATOM 0 HB2 ARG A 55 2.697 6.063 4.403 1.00 33.14 H new ATOM 0 HB3 ARG A 55 2.595 6.130 6.152 1.00 33.14 H new ATOM 0 HG2 ARG A 55 4.377 4.118 5.941 1.00 72.41 H new ATOM 0 HG3 ARG A 55 4.705 4.910 4.412 1.00 72.41 H new ATOM 0 HD2 ARG A 55 4.909 7.098 5.704 1.00 30.44 H new ATOM 0 HD3 ARG A 55 4.820 6.156 7.179 1.00 30.44 H new ATOM 0 HE ARG A 55 6.882 5.188 5.347 1.00 33.41 H new ATOM 0 HH11 ARG A 55 6.123 7.468 7.943 1.00 3.32 H new ATOM 0 HH12 ARG A 55 7.817 7.692 8.394 1.00 3.32 H new ATOM 0 HH21 ARG A 55 9.050 5.498 5.927 1.00 61.11 H new ATOM 0 HH22 ARG A 55 9.464 6.583 7.259 1.00 61.11 H new ATOM 950 N LEU A 56 1.441 4.050 7.665 1.00 35.52 N ATOM 951 CA LEU A 56 1.562 3.442 8.975 1.00 42.41 C ATOM 952 C LEU A 56 0.702 2.182 9.066 1.00 43.42 C ATOM 953 O LEU A 56 1.065 1.219 9.742 1.00 74.55 O ATOM 954 CB LEU A 56 1.176 4.435 10.077 1.00 13.12 C ATOM 955 CG LEU A 56 2.288 5.394 10.530 1.00 45.21 C ATOM 956 CD1 LEU A 56 3.503 4.615 11.012 1.00 42.02 C ATOM 957 CD2 LEU A 56 2.674 6.360 9.416 1.00 62.20 C ATOM 0 H LEU A 56 0.877 4.899 7.643 1.00 35.52 H new ATOM 0 HA LEU A 56 2.605 3.160 9.121 1.00 42.41 H new ATOM 0 HB2 LEU A 56 0.331 5.028 9.727 1.00 13.12 H new ATOM 0 HB3 LEU A 56 0.832 3.871 10.944 1.00 13.12 H new ATOM 0 HG LEU A 56 1.903 5.983 11.362 1.00 45.21 H new ATOM 0 HD11 LEU A 56 4.280 5.311 11.329 1.00 42.02 H new ATOM 0 HD12 LEU A 56 3.219 3.982 11.852 1.00 42.02 H new ATOM 0 HD13 LEU A 56 3.882 3.993 10.201 1.00 42.02 H new ATOM 0 HD21 LEU A 56 3.463 7.025 9.768 1.00 62.20 H new ATOM 0 HD22 LEU A 56 3.032 5.797 8.554 1.00 62.20 H new ATOM 0 HD23 LEU A 56 1.804 6.950 9.128 1.00 62.20 H new ATOM 969 N LEU A 57 -0.433 2.199 8.372 1.00 54.24 N ATOM 970 CA LEU A 57 -1.332 1.049 8.328 1.00 15.45 C ATOM 971 C LEU A 57 -0.628 -0.160 7.725 1.00 54.24 C ATOM 972 O LEU A 57 -0.845 -1.297 8.149 1.00 13.51 O ATOM 973 CB LEU A 57 -2.580 1.370 7.502 1.00 53.10 C ATOM 974 CG LEU A 57 -3.419 2.548 8.000 1.00 20.44 C ATOM 975 CD1 LEU A 57 -4.576 2.816 7.050 1.00 72.50 C ATOM 976 CD2 LEU A 57 -3.934 2.281 9.406 1.00 12.43 C ATOM 0 H LEU A 57 -0.753 3.001 7.830 1.00 54.24 H new ATOM 0 HA LEU A 57 -1.629 0.819 9.351 1.00 15.45 H new ATOM 0 HB2 LEU A 57 -2.272 1.575 6.477 1.00 53.10 H new ATOM 0 HB3 LEU A 57 -3.213 0.483 7.474 1.00 53.10 H new ATOM 0 HG LEU A 57 -2.785 3.434 8.030 1.00 20.44 H new ATOM 0 HD11 LEU A 57 -5.163 3.657 7.419 1.00 72.50 H new ATOM 0 HD12 LEU A 57 -4.186 3.052 6.060 1.00 72.50 H new ATOM 0 HD13 LEU A 57 -5.209 1.931 6.989 1.00 72.50 H new ATOM 0 HD21 LEU A 57 -4.529 3.130 9.743 1.00 12.43 H new ATOM 0 HD22 LEU A 57 -4.552 1.383 9.403 1.00 12.43 H new ATOM 0 HD23 LEU A 57 -3.091 2.138 10.081 1.00 12.43 H new ATOM 988 N LEU A 58 0.222 0.093 6.736 1.00 51.34 N ATOM 989 CA LEU A 58 0.959 -0.973 6.074 1.00 32.15 C ATOM 990 C LEU A 58 1.898 -1.659 7.063 1.00 24.02 C ATOM 991 O LEU A 58 2.048 -2.880 7.056 1.00 13.42 O ATOM 992 CB LEU A 58 1.747 -0.425 4.878 1.00 24.40 C ATOM 993 CG LEU A 58 0.909 0.312 3.829 1.00 75.12 C ATOM 994 CD1 LEU A 58 1.715 0.560 2.566 1.00 4.31 C ATOM 995 CD2 LEU A 58 -0.354 -0.463 3.504 1.00 54.35 C ATOM 0 H LEU A 58 0.417 1.027 6.376 1.00 51.34 H new ATOM 0 HA LEU A 58 0.245 -1.708 5.703 1.00 32.15 H new ATOM 0 HB2 LEU A 58 2.515 0.254 5.249 1.00 24.40 H new ATOM 0 HB3 LEU A 58 2.262 -1.254 4.392 1.00 24.40 H new ATOM 0 HG LEU A 58 0.624 1.276 4.249 1.00 75.12 H new ATOM 0 HD11 LEU A 58 1.097 1.085 1.837 1.00 4.31 H new ATOM 0 HD12 LEU A 58 2.588 1.167 2.805 1.00 4.31 H new ATOM 0 HD13 LEU A 58 2.039 -0.393 2.148 1.00 4.31 H new ATOM 0 HD21 LEU A 58 -0.932 0.081 2.757 1.00 54.35 H new ATOM 0 HD22 LEU A 58 -0.088 -1.445 3.113 1.00 54.35 H new ATOM 0 HD23 LEU A 58 -0.951 -0.582 4.408 1.00 54.35 H new ATOM 1007 N ASP A 59 2.490 -0.867 7.945 1.00 10.25 N ATOM 1008 CA ASP A 59 3.405 -1.385 8.957 1.00 73.40 C ATOM 1009 C ASP A 59 2.681 -2.319 9.932 1.00 11.43 C ATOM 1010 O ASP A 59 3.283 -3.229 10.504 1.00 54.12 O ATOM 1011 CB ASP A 59 4.053 -0.218 9.714 1.00 21.11 C ATOM 1012 CG ASP A 59 4.863 -0.660 10.918 1.00 71.35 C ATOM 1013 OD1 ASP A 59 6.045 -1.037 10.753 1.00 63.21 O ATOM 1014 OD2 ASP A 59 4.324 -0.615 12.046 1.00 3.24 O ATOM 0 H ASP A 59 2.353 0.143 7.982 1.00 10.25 H new ATOM 0 HA ASP A 59 4.181 -1.965 8.457 1.00 73.40 H new ATOM 0 HB2 ASP A 59 4.700 0.334 9.032 1.00 21.11 H new ATOM 0 HB3 ASP A 59 3.274 0.471 10.042 1.00 21.11 H new ATOM 1019 N LYS A 60 1.374 -2.119 10.083 1.00 31.45 N ATOM 1020 CA LYS A 60 0.589 -2.869 11.032 1.00 64.54 C ATOM 1021 C LYS A 60 0.293 -4.277 10.506 1.00 73.41 C ATOM 1022 O LYS A 60 0.255 -5.238 11.272 1.00 42.30 O ATOM 1023 CB LYS A 60 -0.698 -2.101 11.290 1.00 53.12 C ATOM 1024 CG LYS A 60 -1.566 -2.682 12.379 1.00 71.24 C ATOM 1025 CD LYS A 60 -2.973 -2.872 11.869 1.00 31.11 C ATOM 1026 CE LYS A 60 -3.067 -4.089 10.974 1.00 70.42 C ATOM 1027 NZ LYS A 60 -3.022 -5.356 11.757 1.00 23.44 N ATOM 0 H LYS A 60 0.841 -1.433 9.549 1.00 31.45 H new ATOM 0 HA LYS A 60 1.143 -2.988 11.963 1.00 64.54 H new ATOM 0 HB2 LYS A 60 -0.447 -1.073 11.553 1.00 53.12 H new ATOM 0 HB3 LYS A 60 -1.274 -2.062 10.366 1.00 53.12 H new ATOM 0 HG2 LYS A 60 -1.158 -3.637 12.710 1.00 71.24 H new ATOM 0 HG3 LYS A 60 -1.570 -2.020 13.245 1.00 71.24 H new ATOM 0 HD2 LYS A 60 -3.657 -2.982 12.711 1.00 31.11 H new ATOM 0 HD3 LYS A 60 -3.286 -1.986 11.317 1.00 31.11 H new ATOM 0 HE2 LYS A 60 -3.993 -4.048 10.401 1.00 70.42 H new ATOM 0 HE3 LYS A 60 -2.247 -4.076 10.256 1.00 70.42 H new ATOM 0 HZ1 LYS A 60 -3.307 -6.150 11.149 1.00 23.44 H new ATOM 0 HZ2 LYS A 60 -2.055 -5.515 12.104 1.00 23.44 H new ATOM 0 HZ3 LYS A 60 -3.673 -5.288 12.565 1.00 23.44 H new ATOM 1041 N ILE A 61 0.076 -4.398 9.196 1.00 34.31 N ATOM 1042 CA ILE A 61 -0.156 -5.710 8.583 1.00 63.21 C ATOM 1043 C ILE A 61 1.161 -6.439 8.324 1.00 63.35 C ATOM 1044 O ILE A 61 1.173 -7.634 8.030 1.00 43.34 O ATOM 1045 CB ILE A 61 -0.965 -5.625 7.263 1.00 43.13 C ATOM 1046 CG1 ILE A 61 -0.475 -4.464 6.391 1.00 2.03 C ATOM 1047 CG2 ILE A 61 -2.457 -5.499 7.543 1.00 64.22 C ATOM 1048 CD1 ILE A 61 -1.215 -4.337 5.075 1.00 2.30 C ATOM 0 H ILE A 61 0.056 -3.614 8.544 1.00 34.31 H new ATOM 0 HA ILE A 61 -0.751 -6.273 9.302 1.00 63.21 H new ATOM 0 HB ILE A 61 -0.802 -6.552 6.713 1.00 43.13 H new ATOM 0 HG12 ILE A 61 -0.580 -3.533 6.948 1.00 2.03 H new ATOM 0 HG13 ILE A 61 0.588 -4.596 6.189 1.00 2.03 H new ATOM 0 HG21 ILE A 61 -3.001 -5.441 6.600 1.00 64.22 H new ATOM 0 HG22 ILE A 61 -2.797 -6.369 8.105 1.00 64.22 H new ATOM 0 HG23 ILE A 61 -2.643 -4.596 8.125 1.00 64.22 H new ATOM 0 HD11 ILE A 61 -0.814 -3.494 4.512 1.00 2.30 H new ATOM 0 HD12 ILE A 61 -1.089 -5.252 4.497 1.00 2.30 H new ATOM 0 HD13 ILE A 61 -2.275 -4.173 5.268 1.00 2.30 H new ATOM 1060 N GLY A 62 2.267 -5.716 8.440 1.00 52.23 N ATOM 1061 CA GLY A 62 3.570 -6.332 8.288 1.00 15.13 C ATOM 1062 C GLY A 62 4.249 -5.970 6.984 1.00 64.23 C ATOM 1063 O GLY A 62 5.166 -6.665 6.545 1.00 62.45 O ATOM 0 H GLY A 62 2.285 -4.715 8.636 1.00 52.23 H new ATOM 0 HA2 GLY A 62 4.207 -6.030 9.119 1.00 15.13 H new ATOM 0 HA3 GLY A 62 3.462 -7.415 8.346 1.00 15.13 H new ATOM 1067 N PHE A 63 3.796 -4.891 6.361 1.00 64.24 N ATOM 1068 CA PHE A 63 4.416 -4.401 5.139 1.00 74.12 C ATOM 1069 C PHE A 63 5.705 -3.686 5.492 1.00 25.11 C ATOM 1070 O PHE A 63 5.696 -2.589 6.054 1.00 3.31 O ATOM 1071 CB PHE A 63 3.457 -3.464 4.390 1.00 53.14 C ATOM 1072 CG PHE A 63 3.960 -2.973 3.058 1.00 5.23 C ATOM 1073 CD1 PHE A 63 4.815 -1.885 2.981 1.00 25.52 C ATOM 1074 CD2 PHE A 63 3.561 -3.588 1.882 1.00 71.33 C ATOM 1075 CE1 PHE A 63 5.269 -1.426 1.760 1.00 24.22 C ATOM 1076 CE2 PHE A 63 4.012 -3.133 0.656 1.00 51.43 C ATOM 1077 CZ PHE A 63 4.865 -2.049 0.595 1.00 31.12 C ATOM 0 H PHE A 63 3.001 -4.338 6.682 1.00 64.24 H new ATOM 0 HA PHE A 63 4.641 -5.240 4.480 1.00 74.12 H new ATOM 0 HB2 PHE A 63 2.511 -3.984 4.236 1.00 53.14 H new ATOM 0 HB3 PHE A 63 3.247 -2.602 5.023 1.00 53.14 H new ATOM 0 HD1 PHE A 63 5.130 -1.390 3.887 1.00 25.52 H new ATOM 0 HD2 PHE A 63 2.890 -4.433 1.923 1.00 71.33 H new ATOM 0 HE1 PHE A 63 5.939 -0.580 1.716 1.00 24.22 H new ATOM 0 HE2 PHE A 63 3.697 -3.625 -0.252 1.00 51.43 H new ATOM 0 HZ PHE A 63 5.215 -1.689 -0.361 1.00 31.12 H new ATOM 1087 N VAL A 64 6.812 -4.331 5.180 1.00 53.41 N ATOM 1088 CA VAL A 64 8.110 -3.820 5.544 1.00 75.35 C ATOM 1089 C VAL A 64 8.548 -2.700 4.601 1.00 2.33 C ATOM 1090 O VAL A 64 8.469 -2.822 3.376 1.00 23.21 O ATOM 1091 CB VAL A 64 9.155 -4.959 5.577 1.00 33.43 C ATOM 1092 CG1 VAL A 64 9.383 -5.557 4.195 1.00 22.01 C ATOM 1093 CG2 VAL A 64 10.461 -4.476 6.188 1.00 61.20 C ATOM 0 H VAL A 64 6.833 -5.215 4.672 1.00 53.41 H new ATOM 0 HA VAL A 64 8.037 -3.397 6.546 1.00 75.35 H new ATOM 0 HB VAL A 64 8.756 -5.752 6.209 1.00 33.43 H new ATOM 0 HG11 VAL A 64 10.124 -6.354 4.261 1.00 22.01 H new ATOM 0 HG12 VAL A 64 8.446 -5.964 3.815 1.00 22.01 H new ATOM 0 HG13 VAL A 64 9.743 -4.782 3.518 1.00 22.01 H new ATOM 0 HG21 VAL A 64 11.181 -5.294 6.201 1.00 61.20 H new ATOM 0 HG22 VAL A 64 10.858 -3.653 5.594 1.00 61.20 H new ATOM 0 HG23 VAL A 64 10.281 -4.135 7.207 1.00 61.20 H new