USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=10 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 47 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.4) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -162:sc= 1.4 (180deg=0) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= 0.998 USER MOD Set 3.1: A 11 LYS NZ :NH3+ 155:sc= 2.23 (180deg=0.426) USER MOD Set 3.2: A 12 ASN : amide:sc= 0.931 K(o=3.4,f=-8.9!) USER MOD Set 3.3: A 33 ASN : amide:sc= 0.227 X(o=3.4,f=3.3) USER MOD Single : A 10 MET CE :methyl -143:sc= -2.52! (180deg=-5.42!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= 1.21 (180deg=1.16) USER MOD Single : A 18 SER OG : rot -80:sc= 1.32 USER MOD Single : A 38 CYS SG : rot -23:sc= 1.18 USER MOD Single : A 39 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=-0.18) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.106 K(o=0.11,f=-0.46) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 162:sc= -3.13! (180deg=-3.5!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.0278 K(o=-0.028,f=-0.84!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -11.292 0.453 -3.999 1.00 54.12 N ATOM 124 CA TRP A 9 -10.313 0.882 -3.002 1.00 42.53 C ATOM 125 C TRP A 9 -10.421 0.021 -1.743 1.00 21.10 C ATOM 126 O TRP A 9 -9.433 -0.557 -1.286 1.00 51.13 O ATOM 127 CB TRP A 9 -10.517 2.366 -2.664 1.00 33.35 C ATOM 128 CG TRP A 9 -9.777 2.834 -1.444 1.00 42.22 C ATOM 129 CD1 TRP A 9 -10.264 3.664 -0.478 1.00 2.35 C ATOM 130 CD2 TRP A 9 -8.437 2.497 -1.044 1.00 1.43 C ATOM 131 NE1 TRP A 9 -9.318 3.870 0.490 1.00 51.44 N ATOM 132 CE2 TRP A 9 -8.191 3.164 0.169 1.00 41.12 C ATOM 133 CE3 TRP A 9 -7.424 1.694 -1.589 1.00 50.10 C ATOM 134 CZ2 TRP A 9 -6.980 3.060 0.845 1.00 72.33 C ATOM 135 CZ3 TRP A 9 -6.222 1.590 -0.913 1.00 71.30 C ATOM 136 CH2 TRP A 9 -6.013 2.270 0.292 1.00 33.15 C ATOM 0 HA TRP A 9 -9.313 0.756 -3.416 1.00 42.53 H new ATOM 0 HB2 TRP A 9 -10.202 2.967 -3.517 1.00 33.35 H new ATOM 0 HB3 TRP A 9 -11.582 2.550 -2.521 1.00 33.35 H new ATOM 0 HD1 TRP A 9 -11.254 4.097 -0.477 1.00 2.35 H new ATOM 0 HE1 TRP A 9 -9.435 4.455 1.317 1.00 51.44 H new ATOM 0 HE3 TRP A 9 -7.580 1.167 -2.519 1.00 50.10 H new ATOM 0 HZ2 TRP A 9 -6.811 3.585 1.774 1.00 72.33 H new ATOM 0 HZ3 TRP A 9 -5.433 0.975 -1.321 1.00 71.30 H new ATOM 0 HH2 TRP A 9 -5.064 2.168 0.797 1.00 33.15 H new ATOM 147 N MET A 10 -11.627 -0.081 -1.205 1.00 54.22 N ATOM 148 CA MET A 10 -11.867 -0.892 -0.016 1.00 3.11 C ATOM 149 C MET A 10 -11.427 -2.331 -0.260 1.00 61.32 C ATOM 150 O MET A 10 -10.874 -2.989 0.624 1.00 12.44 O ATOM 151 CB MET A 10 -13.347 -0.860 0.363 1.00 61.11 C ATOM 152 CG MET A 10 -13.668 -1.499 1.710 1.00 15.14 C ATOM 153 SD MET A 10 -13.250 -0.447 3.124 1.00 1.23 S ATOM 154 CE MET A 10 -11.460 -0.555 3.159 1.00 0.20 C ATOM 0 H MET A 10 -12.456 0.387 -1.571 1.00 54.22 H new ATOM 0 HA MET A 10 -11.284 -0.477 0.806 1.00 3.11 H new ATOM 0 HB2 MET A 10 -13.683 0.177 0.377 1.00 61.11 H new ATOM 0 HB3 MET A 10 -13.919 -1.370 -0.412 1.00 61.11 H new ATOM 0 HG2 MET A 10 -14.731 -1.738 1.746 1.00 15.14 H new ATOM 0 HG3 MET A 10 -13.126 -2.441 1.795 1.00 15.14 H new ATOM 0 HE1 MET A 10 -11.116 -0.569 4.193 1.00 0.20 H new ATOM 0 HE2 MET A 10 -11.141 -1.469 2.658 1.00 0.20 H new ATOM 0 HE3 MET A 10 -11.033 0.307 2.647 1.00 0.20 H new ATOM 164 N LYS A 11 -11.661 -2.804 -1.476 1.00 72.52 N ATOM 165 CA LYS A 11 -11.284 -4.151 -1.854 1.00 10.52 C ATOM 166 C LYS A 11 -9.766 -4.260 -2.015 1.00 61.54 C ATOM 167 O LYS A 11 -9.158 -5.197 -1.508 1.00 13.31 O ATOM 168 CB LYS A 11 -12.016 -4.560 -3.141 1.00 51.40 C ATOM 169 CG LYS A 11 -11.769 -5.999 -3.578 1.00 13.04 C ATOM 170 CD LYS A 11 -10.475 -6.131 -4.367 1.00 63.14 C ATOM 171 CE LYS A 11 -10.532 -5.336 -5.658 1.00 51.20 C ATOM 172 NZ LYS A 11 -9.234 -5.343 -6.384 1.00 3.43 N ATOM 0 H LYS A 11 -12.112 -2.269 -2.218 1.00 72.52 H new ATOM 0 HA LYS A 11 -11.580 -4.839 -1.062 1.00 10.52 H new ATOM 0 HB2 LYS A 11 -13.087 -4.416 -2.996 1.00 51.40 H new ATOM 0 HB3 LYS A 11 -11.710 -3.892 -3.946 1.00 51.40 H new ATOM 0 HG2 LYS A 11 -11.728 -6.644 -2.700 1.00 13.04 H new ATOM 0 HG3 LYS A 11 -12.604 -6.343 -4.188 1.00 13.04 H new ATOM 0 HD2 LYS A 11 -9.639 -5.783 -3.760 1.00 63.14 H new ATOM 0 HD3 LYS A 11 -10.290 -7.181 -4.592 1.00 63.14 H new ATOM 0 HE2 LYS A 11 -11.308 -5.749 -6.302 1.00 51.20 H new ATOM 0 HE3 LYS A 11 -10.816 -4.307 -5.436 1.00 51.20 H new ATOM 0 HZ1 LYS A 11 -9.402 -5.180 -7.397 1.00 3.43 H new ATOM 0 HZ2 LYS A 11 -8.623 -4.590 -6.009 1.00 3.43 H new ATOM 0 HZ3 LYS A 11 -8.768 -6.264 -6.254 1.00 3.43 H new ATOM 186 N ASN A 12 -9.164 -3.304 -2.722 1.00 1.22 N ATOM 187 CA ASN A 12 -7.713 -3.277 -2.921 1.00 43.22 C ATOM 188 C ASN A 12 -6.986 -3.265 -1.586 1.00 11.11 C ATOM 189 O ASN A 12 -5.916 -3.854 -1.443 1.00 43.54 O ATOM 190 CB ASN A 12 -7.282 -2.055 -3.742 1.00 33.41 C ATOM 191 CG ASN A 12 -7.566 -2.196 -5.226 1.00 43.44 C ATOM 192 OD1 ASN A 12 -7.643 -3.304 -5.753 1.00 65.24 O ATOM 193 ND2 ASN A 12 -7.698 -1.072 -5.917 1.00 12.43 N ATOM 0 H ASN A 12 -9.661 -2.534 -3.169 1.00 1.22 H new ATOM 0 HA ASN A 12 -7.447 -4.180 -3.471 1.00 43.22 H new ATOM 0 HB2 ASN A 12 -7.797 -1.172 -3.363 1.00 33.41 H new ATOM 0 HB3 ASN A 12 -6.215 -1.888 -3.598 1.00 33.41 H new ATOM 0 HD21 ASN A 12 -7.870 -1.108 -6.922 1.00 12.43 H new ATOM 0 HD22 ASN A 12 -7.628 -0.171 -5.444 1.00 12.43 H new ATOM 200 N TYR A 13 -7.572 -2.586 -0.612 1.00 62.14 N ATOM 201 CA TYR A 13 -7.028 -2.558 0.733 1.00 72.32 C ATOM 202 C TYR A 13 -6.966 -3.975 1.298 1.00 23.24 C ATOM 203 O TYR A 13 -5.919 -4.420 1.767 1.00 55.24 O ATOM 204 CB TYR A 13 -7.887 -1.650 1.617 1.00 2.43 C ATOM 205 CG TYR A 13 -7.368 -1.476 3.026 1.00 5.21 C ATOM 206 CD1 TYR A 13 -6.093 -0.974 3.261 1.00 34.21 C ATOM 207 CD2 TYR A 13 -8.158 -1.798 4.119 1.00 44.54 C ATOM 208 CE1 TYR A 13 -5.622 -0.804 4.550 1.00 40.01 C ATOM 209 CE2 TYR A 13 -7.694 -1.632 5.408 1.00 25.32 C ATOM 210 CZ TYR A 13 -6.428 -1.134 5.619 1.00 11.34 C ATOM 211 OH TYR A 13 -5.970 -0.967 6.904 1.00 12.23 O ATOM 0 H TYR A 13 -8.429 -2.045 -0.731 1.00 62.14 H new ATOM 0 HA TYR A 13 -6.015 -2.157 0.710 1.00 72.32 H new ATOM 0 HB2 TYR A 13 -7.960 -0.670 1.146 1.00 2.43 H new ATOM 0 HB3 TYR A 13 -8.897 -2.058 1.663 1.00 2.43 H new ATOM 0 HD1 TYR A 13 -5.461 -0.713 2.425 1.00 34.21 H new ATOM 0 HD2 TYR A 13 -9.153 -2.185 3.959 1.00 44.54 H new ATOM 0 HE1 TYR A 13 -4.629 -0.415 4.718 1.00 40.01 H new ATOM 0 HE2 TYR A 13 -8.321 -1.892 6.248 1.00 25.32 H new ATOM 0 HH TYR A 13 -6.664 -1.247 7.537 1.00 12.23 H new ATOM 221 N GLU A 14 -8.084 -4.687 1.213 1.00 73.32 N ATOM 222 CA GLU A 14 -8.152 -6.080 1.654 1.00 53.34 C ATOM 223 C GLU A 14 -7.233 -6.961 0.807 1.00 3.32 C ATOM 224 O GLU A 14 -6.572 -7.867 1.322 1.00 50.03 O ATOM 225 CB GLU A 14 -9.594 -6.591 1.557 1.00 40.33 C ATOM 226 CG GLU A 14 -10.565 -5.883 2.487 1.00 0.24 C ATOM 227 CD GLU A 14 -10.469 -6.366 3.922 1.00 11.40 C ATOM 228 OE1 GLU A 14 -9.468 -6.055 4.598 1.00 73.33 O ATOM 229 OE2 GLU A 14 -11.397 -7.065 4.381 1.00 0.23 O ATOM 0 H GLU A 14 -8.961 -4.322 0.841 1.00 73.32 H new ATOM 0 HA GLU A 14 -7.821 -6.128 2.691 1.00 53.34 H new ATOM 0 HB2 GLU A 14 -9.941 -6.476 0.530 1.00 40.33 H new ATOM 0 HB3 GLU A 14 -9.606 -7.658 1.780 1.00 40.33 H new ATOM 0 HG2 GLU A 14 -10.372 -4.811 2.457 1.00 0.24 H new ATOM 0 HG3 GLU A 14 -11.582 -6.035 2.125 1.00 0.24 H new ATOM 236 N GLU A 15 -7.192 -6.676 -0.494 1.00 34.53 N ATOM 237 CA GLU A 15 -6.376 -7.426 -1.447 1.00 61.01 C ATOM 238 C GLU A 15 -4.895 -7.305 -1.087 1.00 35.31 C ATOM 239 O GLU A 15 -4.138 -8.266 -1.204 1.00 64.42 O ATOM 240 CB GLU A 15 -6.636 -6.906 -2.875 1.00 62.33 C ATOM 241 CG GLU A 15 -6.095 -7.800 -3.988 1.00 74.14 C ATOM 242 CD GLU A 15 -6.493 -7.322 -5.381 1.00 53.41 C ATOM 243 OE1 GLU A 15 -7.691 -7.415 -5.730 1.00 21.30 O ATOM 244 OE2 GLU A 15 -5.613 -6.850 -6.138 1.00 4.13 O ATOM 0 H GLU A 15 -7.725 -5.917 -0.917 1.00 34.53 H new ATOM 0 HA GLU A 15 -6.650 -8.480 -1.403 1.00 61.01 H new ATOM 0 HB2 GLU A 15 -7.711 -6.787 -3.013 1.00 62.33 H new ATOM 0 HB3 GLU A 15 -6.190 -5.916 -2.973 1.00 62.33 H new ATOM 0 HG2 GLU A 15 -5.008 -7.839 -3.920 1.00 74.14 H new ATOM 0 HG3 GLU A 15 -6.460 -8.816 -3.840 1.00 74.14 H new ATOM 251 N LEU A 16 -4.499 -6.126 -0.619 1.00 65.35 N ATOM 252 CA LEU A 16 -3.119 -5.891 -0.227 1.00 0.54 C ATOM 253 C LEU A 16 -2.819 -6.526 1.132 1.00 42.31 C ATOM 254 O LEU A 16 -1.767 -7.137 1.312 1.00 62.24 O ATOM 255 CB LEU A 16 -2.811 -4.384 -0.219 1.00 51.23 C ATOM 256 CG LEU A 16 -1.336 -4.022 -0.005 1.00 0.32 C ATOM 257 CD1 LEU A 16 -1.023 -2.676 -0.621 1.00 61.11 C ATOM 258 CD2 LEU A 16 -0.985 -3.998 1.469 1.00 13.05 C ATOM 0 H LEU A 16 -5.115 -5.321 -0.503 1.00 65.35 H new ATOM 0 HA LEU A 16 -2.468 -6.365 -0.961 1.00 0.54 H new ATOM 0 HB2 LEU A 16 -3.140 -3.957 -1.166 1.00 51.23 H new ATOM 0 HB3 LEU A 16 -3.402 -3.912 0.566 1.00 51.23 H new ATOM 0 HG LEU A 16 -0.736 -4.790 -0.494 1.00 0.32 H new ATOM 0 HD11 LEU A 16 0.028 -2.437 -0.459 1.00 61.11 H new ATOM 0 HD12 LEU A 16 -1.226 -2.710 -1.691 1.00 61.11 H new ATOM 0 HD13 LEU A 16 -1.645 -1.910 -0.157 1.00 61.11 H new ATOM 0 HD21 LEU A 16 0.067 -3.738 1.588 1.00 13.05 H new ATOM 0 HD22 LEU A 16 -1.602 -3.257 1.978 1.00 13.05 H new ATOM 0 HD23 LEU A 16 -1.167 -4.981 1.903 1.00 13.05 H new ATOM 270 N LYS A 17 -3.737 -6.376 2.083 1.00 72.43 N ATOM 271 CA LYS A 17 -3.570 -6.968 3.411 1.00 11.21 C ATOM 272 C LYS A 17 -3.351 -8.464 3.303 1.00 63.15 C ATOM 273 O LYS A 17 -2.342 -9.000 3.769 1.00 22.20 O ATOM 274 CB LYS A 17 -4.807 -6.714 4.265 1.00 61.24 C ATOM 275 CG LYS A 17 -5.059 -5.254 4.559 1.00 0.02 C ATOM 276 CD LYS A 17 -6.474 -5.039 5.053 1.00 61.41 C ATOM 277 CE LYS A 17 -6.738 -5.774 6.356 1.00 42.34 C ATOM 278 NZ LYS A 17 -8.110 -5.514 6.857 1.00 51.41 N ATOM 0 H LYS A 17 -4.603 -5.851 1.961 1.00 72.43 H new ATOM 0 HA LYS A 17 -2.700 -6.505 3.877 1.00 11.21 H new ATOM 0 HB2 LYS A 17 -5.678 -7.128 3.757 1.00 61.24 H new ATOM 0 HB3 LYS A 17 -4.702 -7.251 5.207 1.00 61.24 H new ATOM 0 HG2 LYS A 17 -4.350 -4.902 5.309 1.00 0.02 H new ATOM 0 HG3 LYS A 17 -4.890 -4.663 3.659 1.00 0.02 H new ATOM 0 HD2 LYS A 17 -6.650 -3.973 5.196 1.00 61.41 H new ATOM 0 HD3 LYS A 17 -7.179 -5.380 4.295 1.00 61.41 H new ATOM 0 HE2 LYS A 17 -6.601 -6.845 6.205 1.00 42.34 H new ATOM 0 HE3 LYS A 17 -6.010 -5.462 7.105 1.00 42.34 H new ATOM 0 HZ1 LYS A 17 -8.356 -6.221 7.579 1.00 51.41 H new ATOM 0 HZ2 LYS A 17 -8.152 -4.563 7.275 1.00 51.41 H new ATOM 0 HZ3 LYS A 17 -8.785 -5.576 6.068 1.00 51.41 H new ATOM 292 N SER A 18 -4.309 -9.122 2.671 1.00 50.34 N ATOM 293 CA SER A 18 -4.245 -10.558 2.462 1.00 70.43 C ATOM 294 C SER A 18 -2.985 -10.952 1.689 1.00 3.22 C ATOM 295 O SER A 18 -2.449 -12.038 1.889 1.00 61.42 O ATOM 296 CB SER A 18 -5.503 -11.046 1.738 1.00 12.33 C ATOM 297 OG SER A 18 -5.729 -10.316 0.541 1.00 74.25 O ATOM 0 H SER A 18 -5.146 -8.680 2.291 1.00 50.34 H new ATOM 0 HA SER A 18 -4.196 -11.041 3.438 1.00 70.43 H new ATOM 0 HB2 SER A 18 -5.403 -12.106 1.506 1.00 12.33 H new ATOM 0 HB3 SER A 18 -6.366 -10.944 2.396 1.00 12.33 H new ATOM 0 HG SER A 18 -6.145 -9.455 0.756 1.00 74.25 H new ATOM 303 N PHE A 19 -2.505 -10.062 0.828 1.00 21.10 N ATOM 304 CA PHE A 19 -1.283 -10.316 0.077 1.00 55.11 C ATOM 305 C PHE A 19 -0.069 -10.266 1.006 1.00 20.21 C ATOM 306 O PHE A 19 0.773 -11.169 0.996 1.00 11.23 O ATOM 307 CB PHE A 19 -1.119 -9.298 -1.055 1.00 55.33 C ATOM 308 CG PHE A 19 -0.049 -9.663 -2.047 1.00 21.12 C ATOM 309 CD1 PHE A 19 1.279 -9.337 -1.815 1.00 71.03 C ATOM 310 CD2 PHE A 19 -0.375 -10.337 -3.214 1.00 51.41 C ATOM 311 CE1 PHE A 19 2.258 -9.674 -2.730 1.00 13.45 C ATOM 312 CE2 PHE A 19 0.602 -10.675 -4.131 1.00 45.44 C ATOM 313 CZ PHE A 19 1.919 -10.343 -3.888 1.00 72.51 C ATOM 0 H PHE A 19 -2.942 -9.161 0.634 1.00 21.10 H new ATOM 0 HA PHE A 19 -1.354 -11.312 -0.361 1.00 55.11 H new ATOM 0 HB2 PHE A 19 -2.069 -9.196 -1.580 1.00 55.33 H new ATOM 0 HB3 PHE A 19 -0.886 -8.324 -0.625 1.00 55.33 H new ATOM 0 HD1 PHE A 19 1.551 -8.814 -0.910 1.00 71.03 H new ATOM 0 HD2 PHE A 19 -1.404 -10.601 -3.409 1.00 51.41 H new ATOM 0 HE1 PHE A 19 3.289 -9.414 -2.539 1.00 13.45 H new ATOM 0 HE2 PHE A 19 0.335 -11.199 -5.037 1.00 45.44 H new ATOM 0 HZ PHE A 19 2.684 -10.607 -4.604 1.00 72.51 H new ATOM 323 N VAL A 20 0.027 -9.205 1.805 1.00 53.01 N ATOM 324 CA VAL A 20 1.120 -9.073 2.766 1.00 42.31 C ATOM 325 C VAL A 20 1.137 -10.228 3.768 1.00 74.23 C ATOM 326 O VAL A 20 2.201 -10.720 4.125 1.00 61.45 O ATOM 327 CB VAL A 20 1.081 -7.716 3.512 1.00 63.02 C ATOM 328 CG1 VAL A 20 2.090 -7.684 4.649 1.00 25.04 C ATOM 329 CG2 VAL A 20 1.367 -6.584 2.546 1.00 32.41 C ATOM 0 H VAL A 20 -0.635 -8.429 1.806 1.00 53.01 H new ATOM 0 HA VAL A 20 2.042 -9.110 2.186 1.00 42.31 H new ATOM 0 HB VAL A 20 0.084 -7.593 3.934 1.00 63.02 H new ATOM 0 HG11 VAL A 20 2.039 -6.719 5.154 1.00 25.04 H new ATOM 0 HG12 VAL A 20 1.862 -8.478 5.360 1.00 25.04 H new ATOM 0 HG13 VAL A 20 3.093 -7.832 4.249 1.00 25.04 H new ATOM 0 HG21 VAL A 20 1.337 -5.634 3.080 1.00 32.41 H new ATOM 0 HG22 VAL A 20 2.354 -6.722 2.106 1.00 32.41 H new ATOM 0 HG23 VAL A 20 0.615 -6.580 1.757 1.00 32.41 H new ATOM 339 N ARG A 21 -0.027 -10.690 4.200 1.00 65.21 N ATOM 340 CA ARG A 21 -0.075 -11.798 5.147 1.00 22.12 C ATOM 341 C ARG A 21 0.251 -13.120 4.446 1.00 63.33 C ATOM 342 O ARG A 21 0.617 -14.102 5.091 1.00 44.34 O ATOM 343 CB ARG A 21 -1.451 -11.893 5.821 1.00 35.30 C ATOM 344 CG ARG A 21 -2.487 -12.638 4.994 1.00 50.15 C ATOM 345 CD ARG A 21 -3.760 -12.893 5.777 1.00 34.01 C ATOM 346 NE ARG A 21 -4.602 -13.892 5.121 1.00 25.13 N ATOM 347 CZ ARG A 21 -5.671 -14.456 5.679 1.00 12.24 C ATOM 348 NH1 ARG A 21 -6.077 -14.081 6.888 1.00 5.50 N ATOM 349 NH2 ARG A 21 -6.338 -15.399 5.028 1.00 65.43 N ATOM 0 H ARG A 21 -0.936 -10.324 3.917 1.00 65.21 H new ATOM 0 HA ARG A 21 0.674 -11.608 5.916 1.00 22.12 H new ATOM 0 HB2 ARG A 21 -1.340 -12.392 6.784 1.00 35.30 H new ATOM 0 HB3 ARG A 21 -1.817 -10.886 6.024 1.00 35.30 H new ATOM 0 HG2 ARG A 21 -2.721 -12.061 4.100 1.00 50.15 H new ATOM 0 HG3 ARG A 21 -2.070 -13.588 4.660 1.00 50.15 H new ATOM 0 HD2 ARG A 21 -3.508 -13.231 6.782 1.00 34.01 H new ATOM 0 HD3 ARG A 21 -4.315 -11.961 5.884 1.00 34.01 H new ATOM 0 HE ARG A 21 -4.354 -14.176 4.173 1.00 25.13 H new ATOM 0 HH11 ARG A 21 -5.569 -13.356 7.395 1.00 5.50 H new ATOM 0 HH12 ARG A 21 -6.897 -14.518 7.309 1.00 5.50 H new ATOM 0 HH21 ARG A 21 -6.032 -15.692 4.100 1.00 65.43 H new ATOM 0 HH22 ARG A 21 -7.157 -15.831 5.455 1.00 65.43 H new ATOM 363 N LYS A 22 0.132 -13.129 3.123 1.00 1.20 N ATOM 364 CA LYS A 22 0.273 -14.353 2.349 1.00 60.04 C ATOM 365 C LYS A 22 1.698 -14.518 1.825 1.00 52.15 C ATOM 366 O LYS A 22 2.282 -15.596 1.926 1.00 1.43 O ATOM 367 CB LYS A 22 -0.720 -14.329 1.186 1.00 54.30 C ATOM 368 CG LYS A 22 -1.033 -15.686 0.582 1.00 0.35 C ATOM 369 CD LYS A 22 -2.115 -15.558 -0.480 1.00 61.01 C ATOM 370 CE LYS A 22 -2.647 -16.910 -0.929 1.00 2.24 C ATOM 371 NZ LYS A 22 -1.604 -17.746 -1.579 1.00 64.25 N ATOM 0 H LYS A 22 -0.063 -12.298 2.564 1.00 1.20 H new ATOM 0 HA LYS A 22 0.061 -15.203 2.998 1.00 60.04 H new ATOM 0 HB2 LYS A 22 -1.650 -13.878 1.532 1.00 54.30 H new ATOM 0 HB3 LYS A 22 -0.324 -13.682 0.403 1.00 54.30 H new ATOM 0 HG2 LYS A 22 -0.131 -16.112 0.142 1.00 0.35 H new ATOM 0 HG3 LYS A 22 -1.361 -16.372 1.363 1.00 0.35 H new ATOM 0 HD2 LYS A 22 -2.937 -14.959 -0.088 1.00 61.01 H new ATOM 0 HD3 LYS A 22 -1.714 -15.024 -1.341 1.00 61.01 H new ATOM 0 HE2 LYS A 22 -3.050 -17.442 -0.067 1.00 2.24 H new ATOM 0 HE3 LYS A 22 -3.472 -16.759 -1.625 1.00 2.24 H new ATOM 0 HZ1 LYS A 22 -2.059 -18.503 -2.129 1.00 64.25 H new ATOM 0 HZ2 LYS A 22 -1.030 -17.154 -2.213 1.00 64.25 H new ATOM 0 HZ3 LYS A 22 -0.993 -18.167 -0.851 1.00 64.25 H new ATOM 385 N TYR A 23 2.258 -13.452 1.263 1.00 13.51 N ATOM 386 CA TYR A 23 3.585 -13.527 0.656 1.00 65.34 C ATOM 387 C TYR A 23 4.568 -12.599 1.357 1.00 33.44 C ATOM 388 O TYR A 23 5.783 -12.782 1.251 1.00 62.02 O ATOM 389 CB TYR A 23 3.508 -13.175 -0.833 1.00 4.33 C ATOM 390 CG TYR A 23 2.493 -13.999 -1.588 1.00 15.24 C ATOM 391 CD1 TYR A 23 2.765 -15.310 -1.958 1.00 24.32 C ATOM 392 CD2 TYR A 23 1.255 -13.468 -1.913 1.00 44.22 C ATOM 393 CE1 TYR A 23 1.824 -16.069 -2.628 1.00 35.54 C ATOM 394 CE2 TYR A 23 0.312 -14.217 -2.585 1.00 4.54 C ATOM 395 CZ TYR A 23 0.600 -15.517 -2.940 1.00 62.43 C ATOM 396 OH TYR A 23 -0.348 -16.271 -3.592 1.00 73.25 O ATOM 0 H TYR A 23 1.819 -12.532 1.214 1.00 13.51 H new ATOM 0 HA TYR A 23 3.944 -14.550 0.767 1.00 65.34 H new ATOM 0 HB2 TYR A 23 3.259 -12.119 -0.938 1.00 4.33 H new ATOM 0 HB3 TYR A 23 4.490 -13.317 -1.284 1.00 4.33 H new ATOM 0 HD1 TYR A 23 3.725 -15.742 -1.719 1.00 24.32 H new ATOM 0 HD2 TYR A 23 1.025 -12.450 -1.635 1.00 44.22 H new ATOM 0 HE1 TYR A 23 2.046 -17.089 -2.906 1.00 35.54 H new ATOM 0 HE2 TYR A 23 -0.647 -13.787 -2.832 1.00 4.54 H new ATOM 0 HH TYR A 23 -1.154 -15.731 -3.735 1.00 73.25 H new ATOM 406 N ARG A 24 4.027 -11.617 2.076 1.00 4.44 N ATOM 407 CA ARG A 24 4.826 -10.615 2.783 1.00 4.32 C ATOM 408 C ARG A 24 5.597 -9.727 1.813 1.00 53.21 C ATOM 409 O ARG A 24 6.654 -10.108 1.306 1.00 0.42 O ATOM 410 CB ARG A 24 5.767 -11.272 3.798 1.00 2.35 C ATOM 411 CG ARG A 24 5.062 -11.685 5.079 1.00 73.04 C ATOM 412 CD ARG A 24 4.674 -10.464 5.903 1.00 30.12 C ATOM 413 NE ARG A 24 5.819 -9.916 6.627 1.00 0.24 N ATOM 414 CZ ARG A 24 5.725 -9.059 7.643 1.00 1.41 C ATOM 415 NH1 ARG A 24 4.535 -8.656 8.072 1.00 31.42 N ATOM 416 NH2 ARG A 24 6.829 -8.614 8.234 1.00 35.24 N ATOM 0 H ARG A 24 3.021 -11.493 2.186 1.00 4.44 H new ATOM 0 HA ARG A 24 4.135 -9.976 3.333 1.00 4.32 H new ATOM 0 HB2 ARG A 24 6.227 -12.149 3.344 1.00 2.35 H new ATOM 0 HB3 ARG A 24 6.573 -10.579 4.040 1.00 2.35 H new ATOM 0 HG2 ARG A 24 4.171 -12.264 4.838 1.00 73.04 H new ATOM 0 HG3 ARG A 24 5.714 -12.332 5.665 1.00 73.04 H new ATOM 0 HD2 ARG A 24 4.258 -9.699 5.247 1.00 30.12 H new ATOM 0 HD3 ARG A 24 3.892 -10.736 6.611 1.00 30.12 H new ATOM 0 HE ARG A 24 6.752 -10.209 6.335 1.00 0.24 H new ATOM 0 HH11 ARG A 24 3.687 -9.003 7.623 1.00 31.42 H new ATOM 0 HH12 ARG A 24 4.469 -8.000 8.850 1.00 31.42 H new ATOM 0 HH21 ARG A 24 7.743 -8.929 7.909 1.00 35.24 H new ATOM 0 HH22 ARG A 24 6.762 -7.958 9.012 1.00 35.24 H new ATOM 430 N ARG A 25 5.027 -8.545 1.556 1.00 10.01 N ATOM 431 CA ARG A 25 5.622 -7.544 0.666 1.00 73.32 C ATOM 432 C ARG A 25 5.544 -7.992 -0.787 1.00 62.34 C ATOM 433 O ARG A 25 5.301 -9.161 -1.082 1.00 63.32 O ATOM 434 CB ARG A 25 7.081 -7.262 1.050 1.00 75.25 C ATOM 435 CG ARG A 25 7.357 -5.824 1.464 1.00 45.02 C ATOM 436 CD ARG A 25 7.371 -4.890 0.268 1.00 64.34 C ATOM 437 NE ARG A 25 7.738 -3.525 0.644 1.00 1.31 N ATOM 438 CZ ARG A 25 8.095 -2.574 -0.219 1.00 10.12 C ATOM 439 NH1 ARG A 25 8.166 -2.839 -1.520 1.00 2.54 N ATOM 440 NH2 ARG A 25 8.387 -1.357 0.226 1.00 24.14 N ATOM 0 H ARG A 25 4.137 -8.255 1.961 1.00 10.01 H new ATOM 0 HA ARG A 25 5.049 -6.623 0.778 1.00 73.32 H new ATOM 0 HB2 ARG A 25 7.362 -7.923 1.870 1.00 75.25 H new ATOM 0 HB3 ARG A 25 7.721 -7.513 0.204 1.00 75.25 H new ATOM 0 HG2 ARG A 25 6.596 -5.497 2.173 1.00 45.02 H new ATOM 0 HG3 ARG A 25 8.316 -5.771 1.979 1.00 45.02 H new ATOM 0 HD2 ARG A 25 8.075 -5.263 -0.475 1.00 64.34 H new ATOM 0 HD3 ARG A 25 6.387 -4.885 -0.200 1.00 64.34 H new ATOM 0 HE ARG A 25 7.719 -3.284 1.635 1.00 1.31 H new ATOM 0 HH11 ARG A 25 7.947 -3.774 -1.863 1.00 2.54 H new ATOM 0 HH12 ARG A 25 8.440 -2.107 -2.175 1.00 2.54 H new ATOM 0 HH21 ARG A 25 8.338 -1.154 1.224 1.00 24.14 H new ATOM 0 HH22 ARG A 25 8.661 -0.626 -0.431 1.00 24.14 H new ATOM 454 N PHE A 26 5.730 -7.048 -1.691 1.00 22.24 N ATOM 455 CA PHE A 26 5.779 -7.354 -3.111 1.00 72.21 C ATOM 456 C PHE A 26 6.849 -6.519 -3.809 1.00 21.43 C ATOM 457 O PHE A 26 6.577 -5.450 -4.353 1.00 2.40 O ATOM 458 CB PHE A 26 4.400 -7.181 -3.780 1.00 1.21 C ATOM 459 CG PHE A 26 3.623 -5.955 -3.367 1.00 43.21 C ATOM 460 CD1 PHE A 26 2.799 -5.980 -2.250 1.00 34.24 C ATOM 461 CD2 PHE A 26 3.700 -4.785 -4.106 1.00 61.34 C ATOM 462 CE1 PHE A 26 2.075 -4.863 -1.878 1.00 33.25 C ATOM 463 CE2 PHE A 26 2.977 -3.667 -3.740 1.00 25.30 C ATOM 464 CZ PHE A 26 2.165 -3.705 -2.626 1.00 55.14 C ATOM 0 H PHE A 26 5.850 -6.060 -1.468 1.00 22.24 H new ATOM 0 HA PHE A 26 6.053 -8.404 -3.215 1.00 72.21 H new ATOM 0 HB2 PHE A 26 4.542 -7.152 -4.860 1.00 1.21 H new ATOM 0 HB3 PHE A 26 3.797 -8.062 -3.561 1.00 1.21 H new ATOM 0 HD1 PHE A 26 2.723 -6.884 -1.664 1.00 34.24 H new ATOM 0 HD2 PHE A 26 4.334 -4.747 -4.980 1.00 61.34 H new ATOM 0 HE1 PHE A 26 1.440 -4.895 -1.005 1.00 33.25 H new ATOM 0 HE2 PHE A 26 3.047 -2.763 -4.326 1.00 25.30 H new ATOM 0 HZ PHE A 26 1.600 -2.831 -2.339 1.00 55.14 H new ATOM 557 N ASN A 33 -3.960 -6.170 -8.481 1.00 53.11 N ATOM 558 CA ASN A 33 -4.084 -4.730 -8.677 1.00 25.31 C ATOM 559 C ASN A 33 -2.920 -4.019 -8.006 1.00 52.33 C ATOM 560 O ASN A 33 -2.586 -2.883 -8.341 1.00 53.32 O ATOM 561 CB ASN A 33 -5.413 -4.212 -8.118 1.00 13.23 C ATOM 562 CG ASN A 33 -6.609 -4.785 -8.850 1.00 72.23 C ATOM 563 OD1 ASN A 33 -7.074 -4.223 -9.844 1.00 22.11 O ATOM 564 ND2 ASN A 33 -7.118 -5.905 -8.364 1.00 21.41 N ATOM 0 HA ASN A 33 -4.065 -4.524 -9.747 1.00 25.31 H new ATOM 0 HB2 ASN A 33 -5.482 -4.465 -7.060 1.00 13.23 H new ATOM 0 HB3 ASN A 33 -5.434 -3.124 -8.188 1.00 13.23 H new ATOM 0 HD21 ASN A 33 -7.926 -6.336 -8.814 1.00 21.41 H new ATOM 0 HD22 ASN A 33 -6.703 -6.338 -7.539 1.00 21.41 H new ATOM 571 N LEU A 34 -2.298 -4.717 -7.066 1.00 22.22 N ATOM 572 CA LEU A 34 -1.181 -4.185 -6.301 1.00 44.12 C ATOM 573 C LEU A 34 0.015 -3.903 -7.199 1.00 71.43 C ATOM 574 O LEU A 34 0.783 -2.968 -6.950 1.00 71.32 O ATOM 575 CB LEU A 34 -0.789 -5.166 -5.205 1.00 5.02 C ATOM 576 CG LEU A 34 -1.921 -5.548 -4.253 1.00 63.15 C ATOM 577 CD1 LEU A 34 -1.402 -6.435 -3.135 1.00 72.43 C ATOM 578 CD2 LEU A 34 -2.586 -4.300 -3.689 1.00 51.22 C ATOM 0 H LEU A 34 -2.555 -5.671 -6.812 1.00 22.22 H new ATOM 0 HA LEU A 34 -1.495 -3.244 -5.849 1.00 44.12 H new ATOM 0 HB2 LEU A 34 -0.402 -6.073 -5.670 1.00 5.02 H new ATOM 0 HB3 LEU A 34 0.025 -4.733 -4.624 1.00 5.02 H new ATOM 0 HG LEU A 34 -2.669 -6.110 -4.813 1.00 63.15 H new ATOM 0 HD11 LEU A 34 -2.223 -6.697 -2.467 1.00 72.43 H new ATOM 0 HD12 LEU A 34 -0.976 -7.344 -3.560 1.00 72.43 H new ATOM 0 HD13 LEU A 34 -0.634 -5.902 -2.574 1.00 72.43 H new ATOM 0 HD21 LEU A 34 -3.390 -4.590 -3.013 1.00 51.22 H new ATOM 0 HD22 LEU A 34 -1.849 -3.710 -3.144 1.00 51.22 H new ATOM 0 HD23 LEU A 34 -2.995 -3.705 -4.506 1.00 51.22 H new ATOM 590 N GLY A 35 0.181 -4.728 -8.228 1.00 72.33 N ATOM 591 CA GLY A 35 1.193 -4.470 -9.235 1.00 35.04 C ATOM 592 C GLY A 35 1.096 -3.064 -9.789 1.00 41.21 C ATOM 593 O GLY A 35 2.105 -2.374 -9.936 1.00 11.21 O ATOM 0 H GLY A 35 -0.369 -5.573 -8.382 1.00 72.33 H new ATOM 0 HA2 GLY A 35 2.182 -4.622 -8.802 1.00 35.04 H new ATOM 0 HA3 GLY A 35 1.087 -5.188 -10.048 1.00 35.04 H new ATOM 597 N GLY A 36 -0.124 -2.628 -10.060 1.00 54.23 N ATOM 598 CA GLY A 36 -0.340 -1.282 -10.551 1.00 75.32 C ATOM 599 C GLY A 36 -0.335 -0.269 -9.427 1.00 73.41 C ATOM 600 O GLY A 36 0.077 0.876 -9.608 1.00 51.34 O ATOM 0 H GLY A 36 -0.972 -3.184 -9.948 1.00 54.23 H new ATOM 0 HA2 GLY A 36 0.437 -1.029 -11.273 1.00 75.32 H new ATOM 0 HA3 GLY A 36 -1.293 -1.236 -11.079 1.00 75.32 H new ATOM 604 N TRP A 37 -0.784 -0.706 -8.257 1.00 31.11 N ATOM 605 CA TRP A 37 -0.827 0.142 -7.072 1.00 14.21 C ATOM 606 C TRP A 37 0.561 0.696 -6.753 1.00 4.22 C ATOM 607 O TRP A 37 0.735 1.903 -6.574 1.00 23.24 O ATOM 608 CB TRP A 37 -1.346 -0.654 -5.879 1.00 35.20 C ATOM 609 CG TRP A 37 -2.060 0.195 -4.881 1.00 64.15 C ATOM 610 CD1 TRP A 37 -3.318 0.701 -5.012 1.00 14.13 C ATOM 611 CD2 TRP A 37 -1.575 0.641 -3.608 1.00 1.10 C ATOM 612 NE1 TRP A 37 -3.647 1.439 -3.907 1.00 50.31 N ATOM 613 CE2 TRP A 37 -2.596 1.415 -3.025 1.00 53.14 C ATOM 614 CE3 TRP A 37 -0.380 0.461 -2.900 1.00 32.23 C ATOM 615 CZ2 TRP A 37 -2.456 2.008 -1.773 1.00 53.41 C ATOM 616 CZ3 TRP A 37 -0.246 1.049 -1.660 1.00 55.24 C ATOM 617 CH2 TRP A 37 -1.279 1.812 -1.108 1.00 24.51 C ATOM 0 H TRP A 37 -1.127 -1.654 -8.103 1.00 31.11 H new ATOM 0 HA TRP A 37 -1.499 0.976 -7.272 1.00 14.21 H new ATOM 0 HB2 TRP A 37 -2.020 -1.433 -6.234 1.00 35.20 H new ATOM 0 HB3 TRP A 37 -0.510 -1.154 -5.391 1.00 35.20 H new ATOM 0 HD1 TRP A 37 -3.962 0.543 -5.864 1.00 14.13 H new ATOM 0 HE1 TRP A 37 -4.531 1.928 -3.763 1.00 50.31 H new ATOM 0 HE3 TRP A 37 0.423 -0.128 -3.318 1.00 32.23 H new ATOM 0 HZ2 TRP A 37 -3.249 2.602 -1.343 1.00 53.41 H new ATOM 0 HZ3 TRP A 37 0.672 0.918 -1.106 1.00 55.24 H new ATOM 0 HH2 TRP A 37 -1.143 2.257 -0.133 1.00 24.51 H new ATOM 628 N CYS A 38 1.548 -0.192 -6.699 1.00 23.21 N ATOM 629 CA CYS A 38 2.916 0.203 -6.381 1.00 44.04 C ATOM 630 C CYS A 38 3.492 1.111 -7.464 1.00 33.21 C ATOM 631 O CYS A 38 4.319 1.978 -7.180 1.00 62.44 O ATOM 632 CB CYS A 38 3.806 -1.030 -6.188 1.00 72.52 C ATOM 633 SG CYS A 38 3.987 -2.070 -7.656 1.00 2.01 S ATOM 0 H CYS A 38 1.427 -1.190 -6.871 1.00 23.21 H new ATOM 0 HA CYS A 38 2.892 0.763 -5.446 1.00 44.04 H new ATOM 0 HB2 CYS A 38 4.795 -0.701 -5.869 1.00 72.52 H new ATOM 0 HB3 CYS A 38 3.395 -1.635 -5.380 1.00 72.52 H new ATOM 0 HG CYS A 38 2.977 -1.878 -8.451 1.00 2.01 H new ATOM 639 N HIS A 39 3.040 0.920 -8.702 1.00 0.03 N ATOM 640 CA HIS A 39 3.512 1.729 -9.822 1.00 43.01 C ATOM 641 C HIS A 39 3.132 3.193 -9.639 1.00 73.03 C ATOM 642 O HIS A 39 3.960 4.083 -9.809 1.00 70.24 O ATOM 643 CB HIS A 39 2.945 1.217 -11.149 1.00 41.45 C ATOM 644 CG HIS A 39 3.537 -0.081 -11.606 1.00 4.32 C ATOM 645 ND1 HIS A 39 2.901 -0.925 -12.489 1.00 52.33 N ATOM 646 CD2 HIS A 39 4.719 -0.671 -11.311 1.00 72.44 C ATOM 647 CE1 HIS A 39 3.663 -1.977 -12.714 1.00 43.41 C ATOM 648 NE2 HIS A 39 4.774 -1.848 -12.014 1.00 13.35 N ATOM 0 H HIS A 39 2.349 0.213 -8.954 1.00 0.03 H new ATOM 0 HA HIS A 39 4.599 1.646 -9.846 1.00 43.01 H new ATOM 0 HB2 HIS A 39 1.866 1.097 -11.049 1.00 41.45 H new ATOM 0 HB3 HIS A 39 3.112 1.971 -11.918 1.00 41.45 H new ATOM 0 HD2 HIS A 39 5.478 -0.287 -10.646 1.00 72.44 H new ATOM 0 HE1 HIS A 39 3.419 -2.805 -13.362 1.00 43.41 H new ATOM 0 HE2 HIS A 39 5.547 -2.514 -11.998 1.00 13.35 H new ATOM 657 N THR A 40 1.878 3.436 -9.288 1.00 52.32 N ATOM 658 CA THR A 40 1.399 4.794 -9.080 1.00 12.42 C ATOM 659 C THR A 40 1.859 5.335 -7.723 1.00 12.00 C ATOM 660 O THR A 40 1.920 6.547 -7.506 1.00 41.23 O ATOM 661 CB THR A 40 -0.139 4.845 -9.183 1.00 24.40 C ATOM 662 OG1 THR A 40 -0.557 4.199 -10.393 1.00 43.25 O ATOM 663 CG2 THR A 40 -0.649 6.278 -9.178 1.00 31.31 C ATOM 0 H THR A 40 1.175 2.712 -9.141 1.00 52.32 H new ATOM 0 HA THR A 40 1.823 5.425 -9.861 1.00 12.42 H new ATOM 0 HB THR A 40 -0.554 4.331 -8.316 1.00 24.40 H new ATOM 0 HG1 THR A 40 -1.534 4.229 -10.459 1.00 43.25 H new ATOM 0 HG21 THR A 40 -1.736 6.277 -9.252 1.00 31.31 H new ATOM 0 HG22 THR A 40 -0.348 6.768 -8.252 1.00 31.31 H new ATOM 0 HG23 THR A 40 -0.228 6.817 -10.027 1.00 31.31 H new ATOM 671 N GLN A 41 2.204 4.435 -6.812 1.00 45.31 N ATOM 672 CA GLN A 41 2.663 4.838 -5.491 1.00 1.35 C ATOM 673 C GLN A 41 4.112 5.314 -5.538 1.00 3.03 C ATOM 674 O GLN A 41 4.534 6.106 -4.696 1.00 43.34 O ATOM 675 CB GLN A 41 2.506 3.695 -4.492 1.00 70.24 C ATOM 676 CG GLN A 41 1.621 4.058 -3.311 1.00 61.34 C ATOM 677 CD GLN A 41 0.200 4.418 -3.715 1.00 1.44 C ATOM 678 OE1 GLN A 41 -0.451 5.239 -3.068 1.00 21.51 O ATOM 679 NE2 GLN A 41 -0.301 3.793 -4.770 1.00 12.32 N ATOM 0 H GLN A 41 2.175 3.427 -6.963 1.00 45.31 H new ATOM 0 HA GLN A 41 2.043 5.671 -5.160 1.00 1.35 H new ATOM 0 HB2 GLN A 41 2.085 2.829 -5.002 1.00 70.24 H new ATOM 0 HB3 GLN A 41 3.490 3.402 -4.126 1.00 70.24 H new ATOM 0 HG2 GLN A 41 1.593 3.219 -2.615 1.00 61.34 H new ATOM 0 HG3 GLN A 41 2.064 4.899 -2.778 1.00 61.34 H new ATOM 0 HE21 GLN A 41 0.269 3.119 -5.281 1.00 12.32 H new ATOM 0 HE22 GLN A 41 -1.256 3.986 -5.071 1.00 12.32 H new ATOM 688 N ARG A 42 4.869 4.823 -6.524 1.00 42.24 N ATOM 689 CA ARG A 42 6.224 5.320 -6.777 1.00 1.42 C ATOM 690 C ARG A 42 6.189 6.831 -6.952 1.00 44.23 C ATOM 691 O ARG A 42 6.985 7.562 -6.358 1.00 5.34 O ATOM 692 CB ARG A 42 6.813 4.677 -8.039 1.00 4.55 C ATOM 693 CG ARG A 42 7.188 3.213 -7.879 1.00 71.21 C ATOM 694 CD ARG A 42 8.417 3.041 -7.001 1.00 11.42 C ATOM 695 NE ARG A 42 8.856 1.645 -6.939 1.00 55.41 N ATOM 696 CZ ARG A 42 10.095 1.238 -7.230 1.00 23.21 C ATOM 697 NH1 ARG A 42 11.016 2.120 -7.598 1.00 33.20 N ATOM 698 NH2 ARG A 42 10.410 -0.051 -7.157 1.00 71.15 N ATOM 0 H ARG A 42 4.567 4.084 -7.158 1.00 42.24 H new ATOM 0 HA ARG A 42 6.852 5.059 -5.925 1.00 1.42 H new ATOM 0 HB2 ARG A 42 6.090 4.768 -8.850 1.00 4.55 H new ATOM 0 HB3 ARG A 42 7.700 5.236 -8.338 1.00 4.55 H new ATOM 0 HG2 ARG A 42 6.350 2.668 -7.444 1.00 71.21 H new ATOM 0 HG3 ARG A 42 7.377 2.776 -8.860 1.00 71.21 H new ATOM 0 HD2 ARG A 42 9.228 3.659 -7.387 1.00 11.42 H new ATOM 0 HD3 ARG A 42 8.196 3.397 -5.995 1.00 11.42 H new ATOM 0 HE ARG A 42 8.174 0.941 -6.656 1.00 55.41 H new ATOM 0 HH11 ARG A 42 10.778 3.110 -7.659 1.00 33.20 H new ATOM 0 HH12 ARG A 42 11.961 1.808 -7.820 1.00 33.20 H new ATOM 0 HH21 ARG A 42 9.705 -0.733 -6.878 1.00 71.15 H new ATOM 0 HH22 ARG A 42 11.357 -0.358 -7.380 1.00 71.15 H new ATOM 712 N LYS A 43 5.242 7.270 -7.765 1.00 21.11 N ATOM 713 CA LYS A 43 4.975 8.679 -8.002 1.00 63.31 C ATOM 714 C LYS A 43 4.801 9.439 -6.683 1.00 2.32 C ATOM 715 O LYS A 43 5.585 10.332 -6.363 1.00 3.24 O ATOM 716 CB LYS A 43 3.704 8.781 -8.846 1.00 12.22 C ATOM 717 CG LYS A 43 3.213 10.190 -9.110 1.00 43.05 C ATOM 718 CD LYS A 43 1.738 10.171 -9.465 1.00 5.22 C ATOM 719 CE LYS A 43 1.212 11.551 -9.797 1.00 33.41 C ATOM 720 NZ LYS A 43 1.510 11.940 -11.199 1.00 51.32 N ATOM 0 H LYS A 43 4.627 6.646 -8.288 1.00 21.11 H new ATOM 0 HA LYS A 43 5.818 9.130 -8.525 1.00 63.31 H new ATOM 0 HB2 LYS A 43 3.883 8.291 -9.803 1.00 12.22 H new ATOM 0 HB3 LYS A 43 2.910 8.225 -8.347 1.00 12.22 H new ATOM 0 HG2 LYS A 43 3.375 10.811 -8.229 1.00 43.05 H new ATOM 0 HG3 LYS A 43 3.785 10.636 -9.924 1.00 43.05 H new ATOM 0 HD2 LYS A 43 1.579 9.509 -10.316 1.00 5.22 H new ATOM 0 HD3 LYS A 43 1.171 9.759 -8.631 1.00 5.22 H new ATOM 0 HE2 LYS A 43 0.134 11.576 -9.635 1.00 33.41 H new ATOM 0 HE3 LYS A 43 1.653 12.280 -9.117 1.00 33.41 H new ATOM 0 HZ1 LYS A 43 1.132 12.891 -11.383 1.00 51.32 H new ATOM 0 HZ2 LYS A 43 2.539 11.942 -11.348 1.00 51.32 H new ATOM 0 HZ3 LYS A 43 1.067 11.260 -11.850 1.00 51.32 H new ATOM 734 N MET A 44 3.777 9.061 -5.921 1.00 13.03 N ATOM 735 CA MET A 44 3.458 9.724 -4.653 1.00 15.11 C ATOM 736 C MET A 44 4.638 9.731 -3.695 1.00 22.42 C ATOM 737 O MET A 44 4.933 10.754 -3.084 1.00 73.21 O ATOM 738 CB MET A 44 2.296 9.023 -3.939 1.00 10.51 C ATOM 739 CG MET A 44 1.166 8.600 -4.846 1.00 40.14 C ATOM 740 SD MET A 44 0.516 9.959 -5.827 1.00 4.02 S ATOM 741 CE MET A 44 -0.572 9.038 -6.900 1.00 22.32 C ATOM 0 H MET A 44 3.148 8.294 -6.160 1.00 13.03 H new ATOM 0 HA MET A 44 3.191 10.748 -4.914 1.00 15.11 H new ATOM 0 HB2 MET A 44 2.681 8.142 -3.425 1.00 10.51 H new ATOM 0 HB3 MET A 44 1.900 9.691 -3.174 1.00 10.51 H new ATOM 0 HG2 MET A 44 1.516 7.812 -5.512 1.00 40.14 H new ATOM 0 HG3 MET A 44 0.363 8.175 -4.244 1.00 40.14 H new ATOM 0 HE1 MET A 44 -1.293 9.716 -7.356 1.00 22.32 H new ATOM 0 HE2 MET A 44 0.013 8.551 -7.681 1.00 22.32 H new ATOM 0 HE3 MET A 44 -1.102 8.283 -6.320 1.00 22.32 H new ATOM 751 N ARG A 45 5.294 8.586 -3.549 1.00 62.25 N ATOM 752 CA ARG A 45 6.308 8.429 -2.511 1.00 63.13 C ATOM 753 C ARG A 45 7.516 9.337 -2.737 1.00 73.12 C ATOM 754 O ARG A 45 8.050 9.904 -1.785 1.00 74.12 O ATOM 755 CB ARG A 45 6.714 6.947 -2.346 1.00 60.10 C ATOM 756 CG ARG A 45 7.500 6.307 -3.492 1.00 45.12 C ATOM 757 CD ARG A 45 8.979 6.666 -3.462 1.00 33.11 C ATOM 758 NE ARG A 45 9.463 6.882 -2.099 1.00 41.41 N ATOM 759 CZ ARG A 45 10.529 7.619 -1.802 1.00 62.22 C ATOM 760 NH1 ARG A 45 11.293 8.106 -2.774 1.00 55.01 N ATOM 761 NH2 ARG A 45 10.832 7.863 -0.536 1.00 10.25 N ATOM 0 H ARG A 45 5.145 7.760 -4.129 1.00 62.25 H new ATOM 0 HA ARG A 45 5.860 8.750 -1.571 1.00 63.13 H new ATOM 0 HB2 ARG A 45 7.309 6.859 -1.437 1.00 60.10 H new ATOM 0 HB3 ARG A 45 5.807 6.363 -2.191 1.00 60.10 H new ATOM 0 HG2 ARG A 45 7.392 5.224 -3.441 1.00 45.12 H new ATOM 0 HG3 ARG A 45 7.072 6.625 -4.443 1.00 45.12 H new ATOM 0 HD2 ARG A 45 9.555 5.867 -3.929 1.00 33.11 H new ATOM 0 HD3 ARG A 45 9.145 7.567 -4.053 1.00 33.11 H new ATOM 0 HE ARG A 45 8.954 6.442 -1.332 1.00 41.41 H new ATOM 0 HH11 ARG A 45 11.062 7.915 -3.749 1.00 55.01 H new ATOM 0 HH12 ARG A 45 12.111 8.671 -2.545 1.00 55.01 H new ATOM 0 HH21 ARG A 45 10.248 7.486 0.210 1.00 10.25 H new ATOM 0 HH22 ARG A 45 11.650 8.428 -0.307 1.00 10.25 H new ATOM 775 N LYS A 46 7.940 9.493 -3.982 1.00 44.03 N ATOM 776 CA LYS A 46 9.091 10.330 -4.278 1.00 10.30 C ATOM 777 C LYS A 46 8.688 11.799 -4.299 1.00 52.20 C ATOM 778 O LYS A 46 9.524 12.693 -4.183 1.00 5.25 O ATOM 779 CB LYS A 46 9.713 9.929 -5.612 1.00 75.31 C ATOM 780 CG LYS A 46 8.793 10.118 -6.803 1.00 64.33 C ATOM 781 CD LYS A 46 9.509 9.831 -8.107 1.00 31.41 C ATOM 782 CE LYS A 46 8.588 10.023 -9.297 1.00 22.13 C ATOM 783 NZ LYS A 46 9.318 9.889 -10.580 1.00 53.34 N ATOM 0 H LYS A 46 7.509 9.055 -4.796 1.00 44.03 H new ATOM 0 HA LYS A 46 9.834 10.186 -3.494 1.00 10.30 H new ATOM 0 HB2 LYS A 46 10.619 10.514 -5.769 1.00 75.31 H new ATOM 0 HB3 LYS A 46 10.014 8.883 -5.561 1.00 75.31 H new ATOM 0 HG2 LYS A 46 7.931 9.458 -6.707 1.00 64.33 H new ATOM 0 HG3 LYS A 46 8.413 11.140 -6.812 1.00 64.33 H new ATOM 0 HD2 LYS A 46 10.372 10.490 -8.203 1.00 31.41 H new ATOM 0 HD3 LYS A 46 9.888 8.809 -8.099 1.00 31.41 H new ATOM 0 HE2 LYS A 46 7.784 9.289 -9.257 1.00 22.13 H new ATOM 0 HE3 LYS A 46 8.124 11.008 -9.243 1.00 22.13 H new ATOM 0 HZ1 LYS A 46 8.657 10.026 -11.371 1.00 53.34 H new ATOM 0 HZ2 LYS A 46 10.070 10.606 -10.628 1.00 53.34 H new ATOM 0 HZ3 LYS A 46 9.740 8.940 -10.642 1.00 53.34 H new ATOM 797 N GLN A 47 7.397 12.031 -4.451 1.00 75.21 N ATOM 798 CA GLN A 47 6.850 13.376 -4.449 1.00 10.53 C ATOM 799 C GLN A 47 6.471 13.806 -3.037 1.00 13.02 C ATOM 800 O GLN A 47 6.257 14.990 -2.771 1.00 13.43 O ATOM 801 CB GLN A 47 5.641 13.440 -5.383 1.00 14.44 C ATOM 802 CG GLN A 47 6.029 13.470 -6.852 1.00 41.11 C ATOM 803 CD GLN A 47 4.850 13.698 -7.774 1.00 4.23 C ATOM 804 OE1 GLN A 47 3.877 14.355 -7.408 1.00 75.33 O ATOM 805 NE2 GLN A 47 4.934 13.169 -8.981 1.00 64.11 N ATOM 0 H GLN A 47 6.701 11.297 -4.579 1.00 75.21 H new ATOM 0 HA GLN A 47 7.611 14.068 -4.810 1.00 10.53 H new ATOM 0 HB2 GLN A 47 5.000 12.578 -5.199 1.00 14.44 H new ATOM 0 HB3 GLN A 47 5.054 14.328 -5.149 1.00 14.44 H new ATOM 0 HG2 GLN A 47 6.765 14.258 -7.011 1.00 41.11 H new ATOM 0 HG3 GLN A 47 6.510 12.528 -7.114 1.00 41.11 H new ATOM 0 HE21 GLN A 47 5.759 12.630 -9.246 1.00 64.11 H new ATOM 0 HE22 GLN A 47 4.174 13.299 -9.649 1.00 64.11 H new ATOM 814 N GLY A 48 6.402 12.836 -2.137 1.00 31.04 N ATOM 815 CA GLY A 48 6.049 13.109 -0.759 1.00 21.11 C ATOM 816 C GLY A 48 4.577 13.436 -0.596 1.00 42.01 C ATOM 817 O GLY A 48 4.193 14.154 0.323 1.00 13.32 O ATOM 0 H GLY A 48 6.587 11.854 -2.340 1.00 31.04 H new ATOM 0 HA2 GLY A 48 6.297 12.244 -0.144 1.00 21.11 H new ATOM 0 HA3 GLY A 48 6.647 13.943 -0.391 1.00 21.11 H new ATOM 821 N LYS A 49 3.749 12.911 -1.492 1.00 0.31 N ATOM 822 CA LYS A 49 2.319 13.186 -1.451 1.00 31.24 C ATOM 823 C LYS A 49 1.567 12.029 -0.820 1.00 5.02 C ATOM 824 O LYS A 49 0.383 12.147 -0.499 1.00 2.32 O ATOM 825 CB LYS A 49 1.768 13.440 -2.850 1.00 53.23 C ATOM 826 CG LYS A 49 2.507 14.521 -3.615 1.00 4.33 C ATOM 827 CD LYS A 49 1.727 14.971 -4.840 1.00 73.41 C ATOM 828 CE LYS A 49 1.297 13.798 -5.706 1.00 44.32 C ATOM 829 NZ LYS A 49 0.634 14.260 -6.953 1.00 53.05 N ATOM 0 H LYS A 49 4.042 12.296 -2.251 1.00 0.31 H new ATOM 0 HA LYS A 49 2.177 14.082 -0.846 1.00 31.24 H new ATOM 0 HB2 LYS A 49 1.810 12.512 -3.420 1.00 53.23 H new ATOM 0 HB3 LYS A 49 0.717 13.718 -2.771 1.00 53.23 H new ATOM 0 HG2 LYS A 49 2.683 15.375 -2.961 1.00 4.33 H new ATOM 0 HG3 LYS A 49 3.484 14.148 -3.922 1.00 4.33 H new ATOM 0 HD2 LYS A 49 0.846 15.530 -4.523 1.00 73.41 H new ATOM 0 HD3 LYS A 49 2.341 15.651 -5.430 1.00 73.41 H new ATOM 0 HE2 LYS A 49 2.167 13.191 -5.958 1.00 44.32 H new ATOM 0 HE3 LYS A 49 0.615 13.160 -5.144 1.00 44.32 H new ATOM 0 HZ1 LYS A 49 0.352 13.436 -7.522 1.00 53.05 H new ATOM 0 HZ2 LYS A 49 -0.209 14.818 -6.711 1.00 53.05 H new ATOM 0 HZ3 LYS A 49 1.294 14.849 -7.500 1.00 53.05 H new ATOM 843 N LEU A 50 2.256 10.904 -0.669 1.00 70.23 N ATOM 844 CA LEU A 50 1.667 9.733 -0.035 1.00 43.00 C ATOM 845 C LEU A 50 1.249 10.078 1.397 1.00 23.14 C ATOM 846 O LEU A 50 1.979 10.774 2.110 1.00 11.34 O ATOM 847 CB LEU A 50 2.695 8.589 -0.027 1.00 21.24 C ATOM 848 CG LEU A 50 2.296 7.313 -0.782 1.00 44.10 C ATOM 849 CD1 LEU A 50 3.513 6.428 -0.999 1.00 62.15 C ATOM 850 CD2 LEU A 50 1.234 6.540 -0.019 1.00 43.44 C ATOM 0 H LEU A 50 3.221 10.779 -0.976 1.00 70.23 H new ATOM 0 HA LEU A 50 0.785 9.418 -0.592 1.00 43.00 H new ATOM 0 HB2 LEU A 50 3.626 8.962 -0.453 1.00 21.24 H new ATOM 0 HB3 LEU A 50 2.903 8.323 1.009 1.00 21.24 H new ATOM 0 HG LEU A 50 1.886 7.608 -1.748 1.00 44.10 H new ATOM 0 HD11 LEU A 50 3.216 5.527 -1.535 1.00 62.15 H new ATOM 0 HD12 LEU A 50 4.257 6.969 -1.583 1.00 62.15 H new ATOM 0 HD13 LEU A 50 3.939 6.152 -0.034 1.00 62.15 H new ATOM 0 HD21 LEU A 50 0.969 5.641 -0.575 1.00 43.44 H new ATOM 0 HD22 LEU A 50 1.621 6.260 0.961 1.00 43.44 H new ATOM 0 HD23 LEU A 50 0.349 7.164 0.105 1.00 43.44 H new ATOM 862 N PRO A 51 0.077 9.593 1.840 1.00 53.12 N ATOM 863 CA PRO A 51 -0.406 9.837 3.197 1.00 32.34 C ATOM 864 C PRO A 51 0.355 9.033 4.245 1.00 43.32 C ATOM 865 O PRO A 51 0.496 7.812 4.139 1.00 61.21 O ATOM 866 CB PRO A 51 -1.874 9.407 3.146 1.00 61.21 C ATOM 867 CG PRO A 51 -1.960 8.443 2.016 1.00 74.31 C ATOM 868 CD PRO A 51 -0.897 8.840 1.031 1.00 40.12 C ATOM 0 HA PRO A 51 -0.268 10.878 3.490 1.00 32.34 H new ATOM 0 HB2 PRO A 51 -2.181 8.943 4.083 1.00 61.21 H new ATOM 0 HB3 PRO A 51 -2.529 10.263 2.984 1.00 61.21 H new ATOM 0 HG2 PRO A 51 -1.803 7.422 2.365 1.00 74.31 H new ATOM 0 HG3 PRO A 51 -2.947 8.474 1.554 1.00 74.31 H new ATOM 0 HD2 PRO A 51 -0.439 7.967 0.565 1.00 40.12 H new ATOM 0 HD3 PRO A 51 -1.306 9.452 0.227 1.00 40.12 H new ATOM 876 N ASN A 52 0.837 9.743 5.254 1.00 25.32 N ATOM 877 CA ASN A 52 1.543 9.150 6.377 1.00 20.02 C ATOM 878 C ASN A 52 0.640 8.145 7.085 1.00 71.44 C ATOM 879 O ASN A 52 1.087 7.085 7.520 1.00 44.12 O ATOM 880 CB ASN A 52 1.953 10.271 7.337 1.00 12.33 C ATOM 881 CG ASN A 52 3.035 9.872 8.320 1.00 70.22 C ATOM 882 OD1 ASN A 52 3.124 8.725 8.751 1.00 41.30 O ATOM 883 ND2 ASN A 52 3.871 10.832 8.679 1.00 64.13 N ATOM 0 H ASN A 52 0.747 10.757 5.316 1.00 25.32 H new ATOM 0 HA ASN A 52 2.431 8.623 6.028 1.00 20.02 H new ATOM 0 HB2 ASN A 52 2.301 11.125 6.756 1.00 12.33 H new ATOM 0 HB3 ASN A 52 1.075 10.600 7.892 1.00 12.33 H new ATOM 0 HD21 ASN A 52 4.624 10.633 9.337 1.00 64.13 H new ATOM 0 HD22 ASN A 52 3.762 11.772 8.298 1.00 64.13 H new ATOM 890 N ASP A 53 -0.642 8.482 7.163 1.00 34.12 N ATOM 891 CA ASP A 53 -1.637 7.629 7.810 1.00 50.42 C ATOM 892 C ASP A 53 -1.655 6.237 7.196 1.00 3.43 C ATOM 893 O ASP A 53 -1.607 5.233 7.909 1.00 3.11 O ATOM 894 CB ASP A 53 -3.032 8.238 7.682 1.00 5.25 C ATOM 895 CG ASP A 53 -3.135 9.617 8.294 1.00 22.15 C ATOM 896 OD1 ASP A 53 -2.785 10.601 7.608 1.00 43.42 O ATOM 897 OD2 ASP A 53 -3.574 9.728 9.457 1.00 2.04 O ATOM 0 H ASP A 53 -1.022 9.349 6.782 1.00 34.12 H new ATOM 0 HA ASP A 53 -1.361 7.553 8.862 1.00 50.42 H new ATOM 0 HB2 ASP A 53 -3.302 8.294 6.628 1.00 5.25 H new ATOM 0 HB3 ASP A 53 -3.755 7.579 8.162 1.00 5.25 H new ATOM 902 N ARG A 54 -1.704 6.180 5.868 1.00 34.45 N ATOM 903 CA ARG A 54 -1.830 4.908 5.171 1.00 1.11 C ATOM 904 C ARG A 54 -0.527 4.117 5.281 1.00 23.22 C ATOM 905 O ARG A 54 -0.533 2.886 5.214 1.00 41.14 O ATOM 906 CB ARG A 54 -2.249 5.117 3.699 1.00 21.05 C ATOM 907 CG ARG A 54 -1.113 5.121 2.679 1.00 21.32 C ATOM 908 CD ARG A 54 -0.804 3.711 2.185 1.00 2.42 C ATOM 909 NE ARG A 54 -1.997 3.036 1.677 1.00 73.22 N ATOM 910 CZ ARG A 54 -2.551 1.960 2.245 1.00 2.42 C ATOM 911 NH1 ARG A 54 -2.131 1.532 3.428 1.00 21.01 N ATOM 912 NH2 ARG A 54 -3.553 1.335 1.645 1.00 54.14 N ATOM 0 H ARG A 54 -1.659 6.996 5.258 1.00 34.45 H new ATOM 0 HA ARG A 54 -2.620 4.327 5.647 1.00 1.11 H new ATOM 0 HB2 ARG A 54 -2.954 4.331 3.427 1.00 21.05 H new ATOM 0 HB3 ARG A 54 -2.783 6.064 3.624 1.00 21.05 H new ATOM 0 HG2 ARG A 54 -1.383 5.753 1.833 1.00 21.32 H new ATOM 0 HG3 ARG A 54 -0.220 5.555 3.129 1.00 21.32 H new ATOM 0 HD2 ARG A 54 -0.052 3.759 1.398 1.00 2.42 H new ATOM 0 HD3 ARG A 54 -0.376 3.127 3.000 1.00 2.42 H new ATOM 0 HE ARG A 54 -2.435 3.410 0.835 1.00 73.22 H new ATOM 0 HH11 ARG A 54 -1.380 2.025 3.911 1.00 21.01 H new ATOM 0 HH12 ARG A 54 -2.559 0.710 3.854 1.00 21.01 H new ATOM 0 HH21 ARG A 54 -3.902 1.675 0.749 1.00 54.14 H new ATOM 0 HH22 ARG A 54 -3.975 0.514 2.079 1.00 54.14 H new ATOM 926 N ARG A 55 0.588 4.826 5.454 1.00 1.33 N ATOM 927 CA ARG A 55 1.871 4.192 5.658 1.00 73.42 C ATOM 928 C ARG A 55 1.839 3.362 6.935 1.00 61.13 C ATOM 929 O ARG A 55 2.358 2.248 6.983 1.00 51.22 O ATOM 930 CB ARG A 55 2.953 5.266 5.742 1.00 43.51 C ATOM 931 CG ARG A 55 4.296 4.742 6.191 1.00 52.32 C ATOM 932 CD ARG A 55 5.292 5.865 6.369 1.00 64.42 C ATOM 933 NE ARG A 55 5.683 6.474 5.095 1.00 63.11 N ATOM 934 CZ ARG A 55 6.895 6.353 4.540 1.00 11.35 C ATOM 935 NH1 ARG A 55 7.852 5.649 5.137 1.00 32.24 N ATOM 936 NH2 ARG A 55 7.149 6.954 3.387 1.00 33.41 N ATOM 0 H ARG A 55 0.618 5.846 5.455 1.00 1.33 H new ATOM 0 HA ARG A 55 2.093 3.528 4.822 1.00 73.42 H new ATOM 0 HB2 ARG A 55 3.064 5.734 4.764 1.00 43.51 H new ATOM 0 HB3 ARG A 55 2.627 6.044 6.433 1.00 43.51 H new ATOM 0 HG2 ARG A 55 4.182 4.202 7.131 1.00 52.32 H new ATOM 0 HG3 ARG A 55 4.675 4.030 5.458 1.00 52.32 H new ATOM 0 HD2 ARG A 55 4.862 6.629 7.017 1.00 64.42 H new ATOM 0 HD3 ARG A 55 6.180 5.483 6.873 1.00 64.42 H new ATOM 0 HE ARG A 55 4.985 7.027 4.598 1.00 63.11 H new ATOM 0 HH11 ARG A 55 7.667 5.192 6.030 1.00 32.24 H new ATOM 0 HH12 ARG A 55 8.771 5.566 4.702 1.00 32.24 H new ATOM 0 HH21 ARG A 55 6.423 7.505 2.928 1.00 33.41 H new ATOM 0 HH22 ARG A 55 8.070 6.866 2.958 1.00 33.41 H new ATOM 950 N LEU A 56 1.192 3.908 7.958 1.00 63.03 N ATOM 951 CA LEU A 56 1.050 3.222 9.232 1.00 41.24 C ATOM 952 C LEU A 56 0.101 2.035 9.104 1.00 12.23 C ATOM 953 O LEU A 56 0.256 1.027 9.789 1.00 31.23 O ATOM 954 CB LEU A 56 0.543 4.188 10.306 1.00 10.55 C ATOM 955 CG LEU A 56 1.624 4.994 11.038 1.00 44.14 C ATOM 956 CD1 LEU A 56 2.512 5.742 10.056 1.00 31.54 C ATOM 957 CD2 LEU A 56 0.982 5.968 12.014 1.00 13.20 C ATOM 0 H LEU A 56 0.756 4.830 7.927 1.00 63.03 H new ATOM 0 HA LEU A 56 2.031 2.850 9.528 1.00 41.24 H new ATOM 0 HB2 LEU A 56 -0.153 4.886 9.841 1.00 10.55 H new ATOM 0 HB3 LEU A 56 -0.022 3.618 11.044 1.00 10.55 H new ATOM 0 HG LEU A 56 2.249 4.294 11.593 1.00 44.14 H new ATOM 0 HD11 LEU A 56 3.268 6.304 10.604 1.00 31.54 H new ATOM 0 HD12 LEU A 56 3.000 5.029 9.391 1.00 31.54 H new ATOM 0 HD13 LEU A 56 1.905 6.430 9.467 1.00 31.54 H new ATOM 0 HD21 LEU A 56 1.759 6.534 12.527 1.00 13.20 H new ATOM 0 HD22 LEU A 56 0.333 6.654 11.470 1.00 13.20 H new ATOM 0 HD23 LEU A 56 0.393 5.415 12.746 1.00 13.20 H new ATOM 969 N LEU A 57 -0.886 2.164 8.225 1.00 70.13 N ATOM 970 CA LEU A 57 -1.812 1.070 7.948 1.00 63.40 C ATOM 971 C LEU A 57 -1.056 -0.104 7.335 1.00 75.44 C ATOM 972 O LEU A 57 -1.316 -1.265 7.653 1.00 41.32 O ATOM 973 CB LEU A 57 -2.922 1.523 6.994 1.00 35.44 C ATOM 974 CG LEU A 57 -3.728 2.746 7.444 1.00 31.23 C ATOM 975 CD1 LEU A 57 -4.805 3.074 6.423 1.00 40.43 C ATOM 976 CD2 LEU A 57 -4.345 2.514 8.817 1.00 22.11 C ATOM 0 H LEU A 57 -1.066 3.014 7.692 1.00 70.13 H new ATOM 0 HA LEU A 57 -2.269 0.760 8.888 1.00 63.40 H new ATOM 0 HB2 LEU A 57 -2.475 1.742 6.024 1.00 35.44 H new ATOM 0 HB3 LEU A 57 -3.611 0.691 6.847 1.00 35.44 H new ATOM 0 HG LEU A 57 -3.049 3.595 7.518 1.00 31.23 H new ATOM 0 HD11 LEU A 57 -5.369 3.945 6.756 1.00 40.43 H new ATOM 0 HD12 LEU A 57 -4.341 3.289 5.461 1.00 40.43 H new ATOM 0 HD13 LEU A 57 -5.479 2.223 6.319 1.00 40.43 H new ATOM 0 HD21 LEU A 57 -4.912 3.396 9.115 1.00 22.11 H new ATOM 0 HD22 LEU A 57 -5.010 1.652 8.776 1.00 22.11 H new ATOM 0 HD23 LEU A 57 -3.555 2.328 9.544 1.00 22.11 H new ATOM 988 N LEU A 58 -0.105 0.212 6.460 1.00 24.13 N ATOM 989 CA LEU A 58 0.737 -0.808 5.850 1.00 41.13 C ATOM 990 C LEU A 58 1.705 -1.377 6.882 1.00 33.31 C ATOM 991 O LEU A 58 2.037 -2.562 6.855 1.00 34.31 O ATOM 992 CB LEU A 58 1.500 -0.227 4.652 1.00 24.52 C ATOM 993 CG LEU A 58 0.621 0.180 3.466 1.00 44.53 C ATOM 994 CD1 LEU A 58 1.465 0.748 2.340 1.00 34.11 C ATOM 995 CD2 LEU A 58 -0.187 -1.007 2.972 1.00 4.23 C ATOM 0 H LEU A 58 0.100 1.165 6.159 1.00 24.13 H new ATOM 0 HA LEU A 58 0.102 -1.617 5.489 1.00 41.13 H new ATOM 0 HB2 LEU A 58 2.062 0.645 4.986 1.00 24.52 H new ATOM 0 HB3 LEU A 58 2.228 -0.963 4.311 1.00 24.52 H new ATOM 0 HG LEU A 58 -0.067 0.955 3.803 1.00 44.53 H new ATOM 0 HD11 LEU A 58 0.820 1.030 1.508 1.00 34.11 H new ATOM 0 HD12 LEU A 58 2.003 1.626 2.696 1.00 34.11 H new ATOM 0 HD13 LEU A 58 2.179 -0.004 2.006 1.00 34.11 H new ATOM 0 HD21 LEU A 58 -0.806 -0.700 2.129 1.00 4.23 H new ATOM 0 HD22 LEU A 58 0.489 -1.801 2.656 1.00 4.23 H new ATOM 0 HD23 LEU A 58 -0.825 -1.373 3.776 1.00 4.23 H new ATOM 1007 N ASP A 59 2.133 -0.528 7.805 1.00 52.35 N ATOM 1008 CA ASP A 59 3.022 -0.944 8.884 1.00 41.03 C ATOM 1009 C ASP A 59 2.333 -1.954 9.798 1.00 62.25 C ATOM 1010 O ASP A 59 2.972 -2.854 10.338 1.00 4.52 O ATOM 1011 CB ASP A 59 3.468 0.273 9.697 1.00 22.31 C ATOM 1012 CG ASP A 59 4.451 -0.082 10.794 1.00 74.43 C ATOM 1013 OD1 ASP A 59 5.657 -0.213 10.491 1.00 53.21 O ATOM 1014 OD2 ASP A 59 4.027 -0.214 11.964 1.00 74.23 O ATOM 0 H ASP A 59 1.878 0.459 7.829 1.00 52.35 H new ATOM 0 HA ASP A 59 3.896 -1.420 8.440 1.00 41.03 H new ATOM 0 HB2 ASP A 59 3.924 1.003 9.029 1.00 22.31 H new ATOM 0 HB3 ASP A 59 2.593 0.749 10.140 1.00 22.31 H new ATOM 1019 N LYS A 60 1.019 -1.806 9.949 1.00 23.43 N ATOM 1020 CA LYS A 60 0.229 -2.698 10.795 1.00 54.13 C ATOM 1021 C LYS A 60 0.278 -4.138 10.293 1.00 3.13 C ATOM 1022 O LYS A 60 0.369 -5.076 11.084 1.00 44.25 O ATOM 1023 CB LYS A 60 -1.224 -2.227 10.849 1.00 1.50 C ATOM 1024 CG LYS A 60 -1.654 -1.721 12.214 1.00 23.04 C ATOM 1025 CD LYS A 60 -0.838 -0.516 12.646 1.00 40.22 C ATOM 1026 CE LYS A 60 -1.244 -0.040 14.029 1.00 13.41 C ATOM 1027 NZ LYS A 60 -0.455 1.143 14.459 1.00 33.22 N ATOM 0 H LYS A 60 0.476 -1.072 9.494 1.00 23.43 H new ATOM 0 HA LYS A 60 0.662 -2.669 11.795 1.00 54.13 H new ATOM 0 HB2 LYS A 60 -1.366 -1.433 10.116 1.00 1.50 H new ATOM 0 HB3 LYS A 60 -1.874 -3.051 10.556 1.00 1.50 H new ATOM 0 HG2 LYS A 60 -2.711 -1.455 12.188 1.00 23.04 H new ATOM 0 HG3 LYS A 60 -1.544 -2.518 12.949 1.00 23.04 H new ATOM 0 HD2 LYS A 60 0.221 -0.772 12.644 1.00 40.22 H new ATOM 0 HD3 LYS A 60 -0.972 0.293 11.927 1.00 40.22 H new ATOM 0 HE2 LYS A 60 -2.305 0.211 14.030 1.00 13.41 H new ATOM 0 HE3 LYS A 60 -1.107 -0.849 14.747 1.00 13.41 H new ATOM 0 HZ1 LYS A 60 -0.761 1.438 15.408 1.00 33.22 H new ATOM 0 HZ2 LYS A 60 0.555 0.897 14.482 1.00 33.22 H new ATOM 0 HZ3 LYS A 60 -0.606 1.923 13.788 1.00 33.22 H new ATOM 1041 N ILE A 61 0.215 -4.310 8.980 1.00 72.44 N ATOM 1042 CA ILE A 61 0.241 -5.643 8.392 1.00 52.25 C ATOM 1043 C ILE A 61 1.673 -6.111 8.137 1.00 3.12 C ATOM 1044 O ILE A 61 1.914 -7.288 7.865 1.00 21.13 O ATOM 1045 CB ILE A 61 -0.581 -5.713 7.088 1.00 54.42 C ATOM 1046 CG1 ILE A 61 -0.223 -4.556 6.151 1.00 14.21 C ATOM 1047 CG2 ILE A 61 -2.069 -5.698 7.410 1.00 71.25 C ATOM 1048 CD1 ILE A 61 -1.004 -4.562 4.855 1.00 73.32 C ATOM 0 H ILE A 61 0.146 -3.549 8.305 1.00 72.44 H new ATOM 0 HA ILE A 61 -0.220 -6.314 9.117 1.00 52.25 H new ATOM 0 HB ILE A 61 -0.339 -6.645 6.577 1.00 54.42 H new ATOM 0 HG12 ILE A 61 -0.400 -3.613 6.668 1.00 14.21 H new ATOM 0 HG13 ILE A 61 0.842 -4.600 5.924 1.00 14.21 H new ATOM 0 HG21 ILE A 61 -2.642 -5.748 6.484 1.00 71.25 H new ATOM 0 HG22 ILE A 61 -2.315 -6.556 8.035 1.00 71.25 H new ATOM 0 HG23 ILE A 61 -2.317 -4.779 7.941 1.00 71.25 H new ATOM 0 HD11 ILE A 61 -0.698 -3.714 4.242 1.00 73.32 H new ATOM 0 HD12 ILE A 61 -0.808 -5.489 4.316 1.00 73.32 H new ATOM 0 HD13 ILE A 61 -2.070 -4.487 5.072 1.00 73.32 H new ATOM 1060 N GLY A 62 2.622 -5.186 8.233 1.00 44.53 N ATOM 1061 CA GLY A 62 4.024 -5.548 8.121 1.00 1.30 C ATOM 1062 C GLY A 62 4.634 -5.208 6.774 1.00 43.25 C ATOM 1063 O GLY A 62 5.596 -5.844 6.341 1.00 74.10 O ATOM 0 H GLY A 62 2.446 -4.193 8.386 1.00 44.53 H new ATOM 0 HA2 GLY A 62 4.586 -5.038 8.904 1.00 1.30 H new ATOM 0 HA3 GLY A 62 4.129 -6.618 8.298 1.00 1.30 H new ATOM 1067 N PHE A 63 4.074 -4.219 6.104 1.00 3.43 N ATOM 1068 CA PHE A 63 4.633 -3.735 4.853 1.00 14.25 C ATOM 1069 C PHE A 63 5.857 -2.877 5.142 1.00 61.43 C ATOM 1070 O PHE A 63 5.742 -1.747 5.618 1.00 2.43 O ATOM 1071 CB PHE A 63 3.575 -2.945 4.074 1.00 12.20 C ATOM 1072 CG PHE A 63 3.979 -2.575 2.677 1.00 4.35 C ATOM 1073 CD1 PHE A 63 3.788 -3.463 1.633 1.00 25.11 C ATOM 1074 CD2 PHE A 63 4.536 -1.335 2.404 1.00 74.20 C ATOM 1075 CE1 PHE A 63 4.145 -3.123 0.343 1.00 71.15 C ATOM 1076 CE2 PHE A 63 4.897 -0.991 1.117 1.00 30.41 C ATOM 1077 CZ PHE A 63 4.702 -1.887 0.084 1.00 13.11 C ATOM 0 H PHE A 63 3.230 -3.733 6.405 1.00 3.43 H new ATOM 0 HA PHE A 63 4.940 -4.581 4.238 1.00 14.25 H new ATOM 0 HB2 PHE A 63 2.659 -3.534 4.030 1.00 12.20 H new ATOM 0 HB3 PHE A 63 3.342 -2.034 4.625 1.00 12.20 H new ATOM 0 HD1 PHE A 63 3.355 -4.433 1.829 1.00 25.11 H new ATOM 0 HD2 PHE A 63 4.689 -0.630 3.208 1.00 74.20 H new ATOM 0 HE1 PHE A 63 3.988 -3.824 -0.463 1.00 71.15 H new ATOM 0 HE2 PHE A 63 5.331 -0.022 0.918 1.00 30.41 H new ATOM 0 HZ PHE A 63 4.985 -1.621 -0.924 1.00 13.11 H new ATOM 1087 N VAL A 64 7.029 -3.443 4.886 1.00 12.20 N ATOM 1088 CA VAL A 64 8.283 -2.781 5.193 1.00 10.01 C ATOM 1089 C VAL A 64 8.645 -1.754 4.113 1.00 74.05 C ATOM 1090 O VAL A 64 8.255 -1.896 2.949 1.00 72.32 O ATOM 1091 CB VAL A 64 9.417 -3.817 5.355 1.00 64.12 C ATOM 1092 CG1 VAL A 64 9.856 -4.378 4.008 1.00 31.42 C ATOM 1093 CG2 VAL A 64 10.589 -3.225 6.117 1.00 24.14 C ATOM 0 H VAL A 64 7.134 -4.365 4.464 1.00 12.20 H new ATOM 0 HA VAL A 64 8.160 -2.249 6.136 1.00 10.01 H new ATOM 0 HB VAL A 64 9.025 -4.649 5.940 1.00 64.12 H new ATOM 0 HG11 VAL A 64 10.655 -5.104 4.159 1.00 31.42 H new ATOM 0 HG12 VAL A 64 9.010 -4.865 3.524 1.00 31.42 H new ATOM 0 HG13 VAL A 64 10.218 -3.567 3.376 1.00 31.42 H new ATOM 0 HG21 VAL A 64 11.374 -3.975 6.217 1.00 24.14 H new ATOM 0 HG22 VAL A 64 10.978 -2.363 5.574 1.00 24.14 H new ATOM 0 HG23 VAL A 64 10.258 -2.911 7.107 1.00 24.14 H new