USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 40 TYR OH : rot 180:sc= 0.219 USER MOD Set 1.2: B 33 HIS : no HD1:sc= -1.67! C(o=0.37!,f=-6.7!) USER MOD Set 1.3: B 36 LYS NZ :NH3+ -130:sc= 1.81 (180deg=0.661) USER MOD Set 2.1: B 30 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: B 42 HIS : no HD1:sc= -0.925 X(o=-0.92,f=-1.2) USER MOD Set 3.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.4) USER MOD Set 4.1: A 33 HIS : no HD1:sc= -3.96! C(o=-3.7!,f=-9.2!) USER MOD Set 4.2: A 36 LYS NZ :NH3+ 151:sc= 0.217 (180deg=-0.143) USER MOD Set 4.3: B 40 TYR OH : rot -15:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 29 TYR OH : rot 166:sc= -0.0777 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 39 GLN : amide:sc= 1.15 K(o=1.1,f=-0.047) USER MOD Single : B 23 SER OG : rot -99:sc= 1.27 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.0238 USER MOD Single : B 29 TYR OH : rot 165:sc= -0.0602 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 0.877 K(o=0.88,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.977 K(o=0.98,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.619 4.956 4.179 1.00 0.00 N ATOM 161 CA LEU A 14 -13.083 3.604 4.329 1.00 0.00 C ATOM 162 C LEU A 14 -13.177 3.174 5.793 1.00 0.00 C ATOM 163 O LEU A 14 -13.200 4.037 6.676 1.00 0.00 O ATOM 164 CB LEU A 14 -11.584 3.573 3.996 1.00 0.00 C ATOM 165 CG LEU A 14 -11.262 3.624 2.506 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.806 4.031 2.315 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.468 2.253 1.869 1.00 0.00 C ATOM 0 HA LEU A 14 -13.653 2.955 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.099 4.416 4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.151 2.666 4.417 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.926 4.348 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.575 4.068 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.642 5.014 2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.158 3.303 2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.234 2.307 0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.812 1.527 2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.506 1.945 1.997 1.00 0.00 H new ATOM 179 N PRO A 15 -13.155 1.860 6.064 1.00 0.00 N ATOM 180 CA PRO A 15 -13.199 1.359 7.426 1.00 0.00 C ATOM 181 C PRO A 15 -11.850 1.631 8.125 1.00 0.00 C ATOM 182 O PRO A 15 -10.841 1.902 7.460 1.00 0.00 O ATOM 183 CB PRO A 15 -13.473 -0.141 7.292 1.00 0.00 C ATOM 184 CG PRO A 15 -12.880 -0.485 5.938 1.00 0.00 C ATOM 185 CD PRO A 15 -13.133 0.759 5.108 1.00 0.00 C ATOM 0 HA PRO A 15 -13.965 1.844 8.031 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.001 -0.709 8.094 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.540 -0.360 7.331 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.815 -0.707 6.012 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.359 -1.362 5.502 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.350 0.901 4.363 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.078 0.687 4.569 1.00 0.00 H new ATOM 193 N PRO A 16 -11.800 1.534 9.461 1.00 0.00 N ATOM 194 CA PRO A 16 -10.584 1.755 10.231 1.00 0.00 C ATOM 195 C PRO A 16 -9.586 0.625 9.965 1.00 0.00 C ATOM 196 O PRO A 16 -9.882 -0.538 10.256 1.00 0.00 O ATOM 197 CB PRO A 16 -11.035 1.815 11.692 1.00 0.00 C ATOM 198 CG PRO A 16 -12.329 1.008 11.714 1.00 0.00 C ATOM 199 CD PRO A 16 -12.925 1.227 10.331 1.00 0.00 C ATOM 0 HA PRO A 16 -10.067 2.675 9.958 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.286 1.387 12.358 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.200 2.842 12.017 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.137 -0.048 11.903 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.002 1.355 12.498 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.454 0.338 9.988 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.647 2.044 10.341 1.00 0.00 H new ATOM 207 N GLY A 17 -8.428 0.960 9.397 1.00 0.00 N ATOM 208 CA GLY A 17 -7.339 0.050 9.062 1.00 0.00 C ATOM 209 C GLY A 17 -7.028 0.090 7.567 1.00 0.00 C ATOM 210 O GLY A 17 -5.922 -0.253 7.146 1.00 0.00 O ATOM 0 H GLY A 17 -8.215 1.925 9.146 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.448 0.320 9.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.607 -0.965 9.354 1.00 0.00 H new ATOM 214 N TRP A 18 -7.987 0.509 6.740 1.00 0.00 N ATOM 215 CA TRP A 18 -7.793 0.590 5.305 1.00 0.00 C ATOM 216 C TRP A 18 -7.231 1.958 4.939 1.00 0.00 C ATOM 217 O TRP A 18 -7.701 2.996 5.418 1.00 0.00 O ATOM 218 CB TRP A 18 -9.102 0.257 4.595 1.00 0.00 C ATOM 219 CG TRP A 18 -9.300 -1.217 4.436 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.783 -2.056 5.378 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.952 -2.055 3.292 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.776 -3.341 4.886 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.255 -3.407 3.611 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.430 -1.806 2.006 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -9.043 -4.448 2.694 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.215 -2.830 1.068 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.523 -4.155 1.421 1.00 0.00 C ATOM 0 H TRP A 18 -8.914 0.799 7.052 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.060 -0.144 4.971 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.936 0.675 5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.112 0.731 3.614 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.121 -1.764 6.361 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.117 -4.151 5.404 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -8.186 -0.790 1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.278 -5.467 2.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.819 -2.602 0.090 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.359 -4.952 0.711 1.00 0.00 H new ATOM 238 N GLU A 19 -6.245 1.953 4.046 1.00 0.00 N ATOM 239 CA GLU A 19 -5.559 3.153 3.570 1.00 0.00 C ATOM 240 C GLU A 19 -5.734 3.296 2.063 1.00 0.00 C ATOM 241 O GLU A 19 -5.757 2.273 1.366 1.00 0.00 O ATOM 242 CB GLU A 19 -4.068 3.043 3.927 1.00 0.00 C ATOM 243 CG GLU A 19 -3.252 4.308 3.628 1.00 0.00 C ATOM 244 CD GLU A 19 -3.850 5.513 4.353 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.836 6.070 3.821 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.410 5.769 5.498 1.00 0.00 O ATOM 0 H GLU A 19 -5.892 1.095 3.623 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.986 4.036 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.977 2.808 4.987 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.635 2.207 3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.218 4.164 3.941 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.237 4.493 2.554 1.00 0.00 H new ATOM 253 N ARG A 20 -5.949 4.516 1.558 1.00 0.00 N ATOM 254 CA ARG A 20 -6.112 4.763 0.126 1.00 0.00 C ATOM 255 C ARG A 20 -4.861 5.479 -0.333 1.00 0.00 C ATOM 256 O ARG A 20 -4.558 6.574 0.138 1.00 0.00 O ATOM 257 CB ARG A 20 -7.346 5.626 -0.174 1.00 0.00 C ATOM 258 CG ARG A 20 -7.519 5.885 -1.682 1.00 0.00 C ATOM 259 CD ARG A 20 -8.816 6.643 -1.978 1.00 0.00 C ATOM 260 NE ARG A 20 -8.856 7.978 -1.349 1.00 0.00 N ATOM 261 CZ ARG A 20 -9.910 8.531 -0.735 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.079 7.902 -0.687 1.00 0.00 N ATOM 263 NH2 ARG A 20 -9.787 9.715 -0.157 1.00 0.00 N ATOM 0 H ARG A 20 -6.014 5.357 2.132 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.259 3.818 -0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.237 5.131 0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.258 6.578 0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.669 6.458 -2.053 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.522 4.935 -2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.930 6.751 -3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.663 6.055 -1.625 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.000 8.532 -1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.183 6.985 -1.121 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.873 8.336 -0.216 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.892 10.203 -0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.587 10.139 0.312 1.00 0.00 H new ATOM 277 N VAL A 21 -4.166 4.875 -1.278 1.00 0.00 N ATOM 278 CA VAL A 21 -2.959 5.443 -1.827 1.00 0.00 C ATOM 279 C VAL A 21 -3.381 6.176 -3.095 1.00 0.00 C ATOM 280 O VAL A 21 -4.242 5.693 -3.836 1.00 0.00 O ATOM 281 CB VAL A 21 -1.928 4.330 -2.067 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.608 4.976 -2.490 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.698 3.481 -0.803 1.00 0.00 C ATOM 0 H VAL A 21 -4.426 3.976 -1.684 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.470 6.148 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.307 3.668 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.137 4.200 -2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.759 5.547 -3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.260 5.642 -1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.962 2.705 -1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.332 4.118 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.637 3.018 -0.500 1.00 0.00 H new ATOM 293 N GLU A 22 -2.792 7.342 -3.322 1.00 0.00 N ATOM 294 CA GLU A 22 -3.008 8.231 -4.449 1.00 0.00 C ATOM 295 C GLU A 22 -1.610 8.457 -5.018 1.00 0.00 C ATOM 296 O GLU A 22 -0.718 8.920 -4.301 1.00 0.00 O ATOM 297 CB GLU A 22 -3.774 9.492 -3.999 1.00 0.00 C ATOM 298 CG GLU A 22 -3.196 10.232 -2.777 1.00 0.00 C ATOM 299 CD GLU A 22 -4.189 11.253 -2.216 1.00 0.00 C ATOM 300 OE1 GLU A 22 -4.195 12.415 -2.683 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.979 10.909 -1.299 1.00 0.00 O ATOM 0 H GLU A 22 -2.100 7.716 -2.673 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.650 7.832 -5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.812 10.189 -4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.802 9.208 -3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.938 9.510 -2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.273 10.738 -3.060 1.00 0.00 H new ATOM 308 N SER A 23 -1.379 8.058 -6.266 1.00 0.00 N ATOM 309 CA SER A 23 -0.090 8.163 -6.943 1.00 0.00 C ATOM 310 C SER A 23 -0.266 8.561 -8.403 1.00 0.00 C ATOM 311 O SER A 23 -1.377 8.501 -8.923 1.00 0.00 O ATOM 312 CB SER A 23 0.566 6.777 -6.922 1.00 0.00 C ATOM 313 OG SER A 23 0.581 6.154 -5.650 1.00 0.00 O ATOM 0 H SER A 23 -2.104 7.641 -6.850 1.00 0.00 H new ATOM 0 HA SER A 23 0.512 8.917 -6.436 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.040 6.129 -7.624 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.591 6.869 -7.280 1.00 0.00 H new ATOM 0 HG SER A 23 1.013 5.277 -5.720 1.00 0.00 H new ATOM 319 N SER A 24 0.821 8.881 -9.099 1.00 0.00 N ATOM 320 CA SER A 24 0.753 9.252 -10.508 1.00 0.00 C ATOM 321 C SER A 24 0.775 7.969 -11.350 1.00 0.00 C ATOM 322 O SER A 24 -0.234 7.574 -11.936 1.00 0.00 O ATOM 323 CB SER A 24 1.911 10.199 -10.855 1.00 0.00 C ATOM 324 OG SER A 24 2.071 11.181 -9.844 1.00 0.00 O ATOM 0 H SER A 24 1.763 8.891 -8.708 1.00 0.00 H new ATOM 0 HA SER A 24 -0.171 9.789 -10.725 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.834 9.629 -10.966 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.718 10.683 -11.813 1.00 0.00 H new ATOM 0 HG SER A 24 2.814 11.775 -10.080 1.00 0.00 H new ATOM 330 N GLU A 25 1.898 7.246 -11.292 1.00 0.00 N ATOM 331 CA GLU A 25 2.176 6.012 -12.023 1.00 0.00 C ATOM 332 C GLU A 25 1.214 4.852 -11.724 1.00 0.00 C ATOM 333 O GLU A 25 1.155 3.891 -12.487 1.00 0.00 O ATOM 334 CB GLU A 25 3.618 5.595 -11.671 1.00 0.00 C ATOM 335 CG GLU A 25 4.314 4.725 -12.727 1.00 0.00 C ATOM 336 CD GLU A 25 4.445 5.442 -14.074 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.806 6.643 -14.082 1.00 0.00 O ATOM 338 OE2 GLU A 25 4.134 4.816 -15.111 1.00 0.00 O ATOM 0 H GLU A 25 2.680 7.525 -10.699 1.00 0.00 H new ATOM 0 HA GLU A 25 2.039 6.220 -13.084 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.213 6.495 -11.513 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.604 5.052 -10.726 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.305 4.445 -12.369 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.751 3.801 -12.862 1.00 0.00 H new ATOM 345 N PHE A 26 0.453 4.926 -10.630 1.00 0.00 N ATOM 346 CA PHE A 26 -0.491 3.887 -10.202 1.00 0.00 C ATOM 347 C PHE A 26 -1.925 4.416 -10.072 1.00 0.00 C ATOM 348 O PHE A 26 -2.874 3.634 -9.987 1.00 0.00 O ATOM 349 CB PHE A 26 0.023 3.301 -8.886 1.00 0.00 C ATOM 350 CG PHE A 26 1.522 3.012 -8.857 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.092 2.078 -9.745 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.354 3.694 -7.950 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.474 1.812 -9.706 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.737 3.426 -7.914 1.00 0.00 C ATOM 355 CZ PHE A 26 4.297 2.481 -8.787 1.00 0.00 C ATOM 0 H PHE A 26 0.475 5.729 -10.001 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.543 3.108 -10.962 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.215 3.993 -8.079 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.515 2.376 -8.682 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.466 1.564 -10.459 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.931 4.426 -7.278 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.902 1.090 -10.386 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.368 3.950 -7.212 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.356 2.270 -8.752 1.00 0.00 H new ATOM 365 N GLY A 27 -2.095 5.737 -10.056 1.00 0.00 N ATOM 366 CA GLY A 27 -3.375 6.416 -9.960 1.00 0.00 C ATOM 367 C GLY A 27 -3.926 6.382 -8.544 1.00 0.00 C ATOM 368 O GLY A 27 -3.747 7.317 -7.766 1.00 0.00 O ATOM 0 H GLY A 27 -1.309 6.385 -10.112 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.262 7.451 -10.282 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.087 5.947 -10.639 1.00 0.00 H new ATOM 372 N THR A 28 -4.629 5.314 -8.187 1.00 0.00 N ATOM 373 CA THR A 28 -5.224 5.190 -6.859 1.00 0.00 C ATOM 374 C THR A 28 -5.448 3.719 -6.538 1.00 0.00 C ATOM 375 O THR A 28 -5.922 2.998 -7.417 1.00 0.00 O ATOM 376 CB THR A 28 -6.598 5.909 -6.832 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.662 7.046 -7.678 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.030 6.312 -5.420 1.00 0.00 C ATOM 0 H THR A 28 -4.802 4.518 -8.800 1.00 0.00 H new ATOM 0 HA THR A 28 -4.552 5.639 -6.128 1.00 0.00 H new ATOM 0 HB THR A 28 -7.292 5.162 -7.216 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.552 7.451 -7.615 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.998 6.811 -5.464 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.108 5.422 -4.796 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.291 6.991 -4.993 1.00 0.00 H new ATOM 386 N TYR A 29 -5.134 3.254 -5.327 1.00 0.00 N ATOM 387 CA TYR A 29 -5.348 1.864 -4.917 1.00 0.00 C ATOM 388 C TYR A 29 -5.635 1.798 -3.415 1.00 0.00 C ATOM 389 O TYR A 29 -5.560 2.816 -2.725 1.00 0.00 O ATOM 390 CB TYR A 29 -4.197 0.956 -5.357 1.00 0.00 C ATOM 391 CG TYR A 29 -2.814 1.338 -4.874 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.057 2.291 -5.584 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.271 0.715 -3.735 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.758 2.620 -5.165 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.959 1.013 -3.335 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.192 1.952 -4.057 1.00 0.00 C ATOM 397 OH TYR A 29 1.094 2.181 -3.687 1.00 0.00 O ATOM 0 H TYR A 29 -4.721 3.835 -4.598 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.228 1.477 -5.430 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.411 -0.056 -5.014 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.182 0.927 -6.447 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.478 2.771 -6.455 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.862 0.009 -3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.195 3.380 -5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.535 0.522 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 29 1.247 1.814 -2.791 1.00 0.00 H new ATOM 407 N TYR A 30 -5.951 0.609 -2.893 1.00 0.00 N ATOM 408 CA TYR A 30 -6.283 0.401 -1.493 1.00 0.00 C ATOM 409 C TYR A 30 -5.358 -0.655 -0.893 1.00 0.00 C ATOM 410 O TYR A 30 -4.948 -1.582 -1.602 1.00 0.00 O ATOM 411 CB TYR A 30 -7.752 -0.042 -1.460 1.00 0.00 C ATOM 412 CG TYR A 30 -8.697 0.853 -2.249 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.144 2.078 -1.724 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.094 0.473 -3.542 1.00 0.00 C ATOM 415 CE1 TYR A 30 -10.047 2.875 -2.446 1.00 0.00 C ATOM 416 CE2 TYR A 30 -9.997 1.261 -4.272 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.498 2.458 -3.715 1.00 0.00 C ATOM 418 OH TYR A 30 -11.403 3.213 -4.392 1.00 0.00 O ATOM 0 H TYR A 30 -5.982 -0.247 -3.447 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.150 1.306 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.821 -1.057 -1.851 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -8.085 -0.076 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.790 2.409 -0.759 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.701 -0.433 -3.978 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.396 3.808 -2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.309 0.952 -5.259 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.608 2.786 -5.250 1.00 0.00 H new ATOM 428 N VAL A 31 -5.059 -0.551 0.404 1.00 0.00 N ATOM 429 CA VAL A 31 -4.187 -1.472 1.134 1.00 0.00 C ATOM 430 C VAL A 31 -4.927 -1.986 2.373 1.00 0.00 C ATOM 431 O VAL A 31 -5.674 -1.241 3.012 1.00 0.00 O ATOM 432 CB VAL A 31 -2.852 -0.778 1.502 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.877 -1.721 2.227 1.00 0.00 C ATOM 434 CG2 VAL A 31 -2.125 -0.226 0.265 1.00 0.00 C ATOM 0 H VAL A 31 -5.427 0.197 0.991 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.937 -2.326 0.504 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.137 0.038 2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.958 -1.184 2.462 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.334 -2.078 3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.647 -2.571 1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.195 0.251 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.904 -1.043 -0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.760 0.506 -0.234 1.00 0.00 H new ATOM 444 N ASP A 32 -4.714 -3.259 2.710 1.00 0.00 N ATOM 445 CA ASP A 32 -5.275 -3.968 3.860 1.00 0.00 C ATOM 446 C ASP A 32 -4.122 -4.126 4.847 1.00 0.00 C ATOM 447 O ASP A 32 -3.142 -4.806 4.530 1.00 0.00 O ATOM 448 CB ASP A 32 -5.779 -5.363 3.446 1.00 0.00 C ATOM 449 CG ASP A 32 -6.386 -6.151 4.613 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.624 -6.684 5.441 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.626 -6.350 4.671 1.00 0.00 O ATOM 0 H ASP A 32 -4.107 -3.859 2.152 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.118 -3.423 4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.526 -5.255 2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.951 -5.932 3.022 1.00 0.00 H new ATOM 456 N HIS A 33 -4.178 -3.466 6.004 1.00 0.00 N ATOM 457 CA HIS A 33 -3.110 -3.541 6.999 1.00 0.00 C ATOM 458 C HIS A 33 -3.084 -4.868 7.755 1.00 0.00 C ATOM 459 O HIS A 33 -2.027 -5.255 8.259 1.00 0.00 O ATOM 460 CB HIS A 33 -3.223 -2.373 8.002 1.00 0.00 C ATOM 461 CG HIS A 33 -2.075 -1.404 7.888 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.779 -1.639 8.340 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.100 -0.192 7.268 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.052 -0.562 7.997 1.00 0.00 C ATOM 465 NE2 HIS A 33 -0.818 0.299 7.315 1.00 0.00 N ATOM 0 H HIS A 33 -4.959 -2.869 6.276 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.173 -3.469 6.447 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.160 -1.843 7.834 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.260 -2.771 9.016 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.960 0.289 6.826 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.991 -0.414 8.235 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.502 1.175 6.899 1.00 0.00 H new ATOM 473 N THR A 34 -4.204 -5.584 7.830 1.00 0.00 N ATOM 474 CA THR A 34 -4.313 -6.848 8.547 1.00 0.00 C ATOM 475 C THR A 34 -3.519 -7.967 7.874 1.00 0.00 C ATOM 476 O THR A 34 -2.914 -8.794 8.559 1.00 0.00 O ATOM 477 CB THR A 34 -5.795 -7.254 8.667 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.597 -6.191 9.150 1.00 0.00 O ATOM 479 CG2 THR A 34 -5.933 -8.449 9.609 1.00 0.00 C ATOM 0 H THR A 34 -5.075 -5.295 7.386 1.00 0.00 H new ATOM 0 HA THR A 34 -3.887 -6.699 9.539 1.00 0.00 H new ATOM 0 HB THR A 34 -6.142 -7.517 7.668 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.530 -6.486 9.211 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.983 -8.730 9.689 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.361 -9.290 9.216 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.553 -8.181 10.595 1.00 0.00 H new ATOM 487 N ASN A 35 -3.482 -7.996 6.543 1.00 0.00 N ATOM 488 CA ASN A 35 -2.793 -9.015 5.757 1.00 0.00 C ATOM 489 C ASN A 35 -1.674 -8.431 4.908 1.00 0.00 C ATOM 490 O ASN A 35 -0.943 -9.199 4.278 1.00 0.00 O ATOM 491 CB ASN A 35 -3.796 -9.747 4.851 1.00 0.00 C ATOM 492 CG ASN A 35 -4.676 -10.729 5.591 1.00 0.00 C ATOM 493 OD1 ASN A 35 -4.593 -11.939 5.385 1.00 0.00 O ATOM 494 ND2 ASN A 35 -5.566 -10.237 6.420 1.00 0.00 N ATOM 0 H ASN A 35 -3.943 -7.292 5.967 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.343 -9.715 6.461 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.427 -9.011 4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.249 -10.278 4.072 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.207 -10.861 6.909 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.617 -9.230 6.575 1.00 0.00 H new ATOM 501 N LYS A 36 -1.502 -7.104 4.916 1.00 0.00 N ATOM 502 CA LYS A 36 -0.495 -6.367 4.162 1.00 0.00 C ATOM 503 C LYS A 36 -0.657 -6.650 2.669 1.00 0.00 C ATOM 504 O LYS A 36 0.303 -7.071 2.021 1.00 0.00 O ATOM 505 CB LYS A 36 0.912 -6.657 4.743 1.00 0.00 C ATOM 506 CG LYS A 36 1.080 -6.166 6.191 1.00 0.00 C ATOM 507 CD LYS A 36 1.265 -4.656 6.318 1.00 0.00 C ATOM 508 CE LYS A 36 0.846 -4.045 7.663 1.00 0.00 C ATOM 509 NZ LYS A 36 0.898 -4.949 8.830 1.00 0.00 N ATOM 0 H LYS A 36 -2.092 -6.490 5.477 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.631 -5.291 4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.100 -7.730 4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.664 -6.180 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.205 -6.464 6.769 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.941 -6.666 6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.315 -4.421 6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.695 -4.171 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.487 -3.187 7.865 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.172 -3.667 7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.085 -4.395 9.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.012 -5.443 8.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.658 -5.646 8.695 1.00 0.00 H new ATOM 523 N ARG A 37 -1.868 -6.485 2.121 1.00 0.00 N ATOM 524 CA ARG A 37 -2.154 -6.725 0.698 1.00 0.00 C ATOM 525 C ARG A 37 -2.621 -5.445 0.026 1.00 0.00 C ATOM 526 O ARG A 37 -3.007 -4.507 0.725 1.00 0.00 O ATOM 527 CB ARG A 37 -3.237 -7.802 0.532 1.00 0.00 C ATOM 528 CG ARG A 37 -2.748 -9.187 0.959 1.00 0.00 C ATOM 529 CD ARG A 37 -3.623 -10.303 0.373 1.00 0.00 C ATOM 530 NE ARG A 37 -2.841 -11.529 0.156 1.00 0.00 N ATOM 531 CZ ARG A 37 -2.026 -11.743 -0.888 1.00 0.00 C ATOM 532 NH1 ARG A 37 -1.958 -10.882 -1.898 1.00 0.00 N ATOM 533 NH2 ARG A 37 -1.270 -12.828 -0.898 1.00 0.00 N ATOM 0 H ARG A 37 -2.682 -6.180 2.654 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.232 -7.068 0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.111 -7.529 1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.555 -7.837 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.717 -9.325 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.752 -9.255 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.453 -10.512 1.049 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.056 -9.972 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.924 -12.272 0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.532 -10.039 -1.889 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.331 -11.064 -2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.312 -13.486 -0.120 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.645 -13.007 -1.684 1.00 0.00 H new ATOM 547 N ALA A 38 -2.573 -5.374 -1.307 1.00 0.00 N ATOM 548 CA ALA A 38 -3.005 -4.225 -2.096 1.00 0.00 C ATOM 549 C ALA A 38 -4.060 -4.716 -3.089 1.00 0.00 C ATOM 550 O ALA A 38 -3.983 -5.866 -3.533 1.00 0.00 O ATOM 551 CB ALA A 38 -1.821 -3.588 -2.836 1.00 0.00 C ATOM 0 H ALA A 38 -2.221 -6.140 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.423 -3.459 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.171 -2.734 -3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.077 -3.255 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.373 -4.322 -3.505 1.00 0.00 H new ATOM 557 N GLN A 39 -5.027 -3.871 -3.454 1.00 0.00 N ATOM 558 CA GLN A 39 -6.082 -4.223 -4.402 1.00 0.00 C ATOM 559 C GLN A 39 -6.620 -2.983 -5.117 1.00 0.00 C ATOM 560 O GLN A 39 -6.599 -1.873 -4.580 1.00 0.00 O ATOM 561 CB GLN A 39 -7.218 -4.988 -3.699 1.00 0.00 C ATOM 562 CG GLN A 39 -7.804 -4.270 -2.475 1.00 0.00 C ATOM 563 CD GLN A 39 -8.945 -5.079 -1.870 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.753 -6.205 -1.418 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.143 -4.530 -1.833 1.00 0.00 N ATOM 0 H GLN A 39 -5.099 -2.918 -3.097 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.647 -4.879 -5.156 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.018 -5.167 -4.417 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.845 -5.964 -3.388 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.024 -4.118 -1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.165 -3.283 -2.765 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.287 -3.594 -2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.926 -5.041 -1.425 1.00 0.00 H new ATOM 574 N TYR A 40 -7.187 -3.202 -6.307 1.00 0.00 N ATOM 575 CA TYR A 40 -7.753 -2.174 -7.184 1.00 0.00 C ATOM 576 C TYR A 40 -9.275 -2.033 -6.982 1.00 0.00 C ATOM 577 O TYR A 40 -10.022 -1.718 -7.912 1.00 0.00 O ATOM 578 CB TYR A 40 -7.398 -2.508 -8.648 1.00 0.00 C ATOM 579 CG TYR A 40 -5.956 -2.334 -9.107 1.00 0.00 C ATOM 580 CD1 TYR A 40 -4.861 -2.377 -8.217 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.714 -2.092 -10.475 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.558 -2.226 -8.697 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.407 -1.893 -10.948 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.321 -1.982 -10.058 1.00 0.00 C ATOM 585 OH TYR A 40 -2.037 -1.932 -10.487 1.00 0.00 O ATOM 0 H TYR A 40 -7.267 -4.139 -6.701 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.319 -1.207 -6.928 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.680 -3.545 -8.828 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -8.026 -1.891 -9.290 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.031 -2.527 -7.161 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.543 -2.059 -11.166 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.725 -2.298 -8.014 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.236 -1.672 -11.991 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.021 -1.757 -11.451 1.00 0.00 H new ATOM 595 N ARG A 41 -9.794 -2.353 -5.792 1.00 0.00 N ATOM 596 CA ARG A 41 -11.224 -2.254 -5.484 1.00 0.00 C ATOM 597 C ARG A 41 -11.407 -1.783 -4.055 1.00 0.00 C ATOM 598 O ARG A 41 -10.586 -2.125 -3.202 1.00 0.00 O ATOM 599 CB ARG A 41 -11.949 -3.572 -5.738 1.00 0.00 C ATOM 600 CG ARG A 41 -11.464 -4.712 -4.838 1.00 0.00 C ATOM 601 CD ARG A 41 -11.813 -6.037 -5.507 1.00 0.00 C ATOM 602 NE ARG A 41 -10.840 -7.113 -5.233 1.00 0.00 N ATOM 603 CZ ARG A 41 -10.685 -7.833 -4.113 1.00 0.00 C ATOM 604 NH1 ARG A 41 -11.433 -7.660 -3.034 1.00 0.00 N ATOM 605 NH2 ARG A 41 -9.753 -8.769 -4.080 1.00 0.00 N ATOM 0 H ARG A 41 -9.230 -2.690 -5.011 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.673 -1.520 -6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.018 -3.426 -5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.813 -3.859 -6.781 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.388 -4.639 -4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.935 -4.647 -3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -12.799 -6.356 -5.169 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -11.879 -5.884 -6.584 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.202 -7.338 -5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.168 -6.952 -3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.275 -8.235 -2.206 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.166 -8.934 -4.898 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.620 -9.327 -3.237 1.00 0.00 H new ATOM 619 N HIS A 42 -12.465 -1.016 -3.803 1.00 0.00 N ATOM 620 CA HIS A 42 -12.773 -0.509 -2.466 1.00 0.00 C ATOM 621 C HIS A 42 -13.005 -1.756 -1.603 1.00 0.00 C ATOM 622 O HIS A 42 -13.606 -2.716 -2.103 1.00 0.00 O ATOM 623 CB HIS A 42 -13.990 0.435 -2.488 1.00 0.00 C ATOM 624 CG HIS A 42 -14.006 1.480 -1.389 1.00 0.00 C ATOM 625 ND1 HIS A 42 -14.642 1.365 -0.148 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.456 2.727 -1.488 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.469 2.554 0.459 1.00 0.00 C ATOM 628 NE2 HIS A 42 -13.748 3.382 -0.312 1.00 0.00 N ATOM 0 H HIS A 42 -13.133 -0.728 -4.518 1.00 0.00 H new ATOM 0 HA HIS A 42 -11.963 0.097 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.021 0.942 -3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.898 -0.164 -2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -12.900 3.122 -2.326 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -14.858 2.807 1.434 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.465 4.332 -0.069 1.00 0.00 H new ATOM 636 N PRO A 43 -12.566 -1.776 -0.339 1.00 0.00 N ATOM 637 CA PRO A 43 -12.709 -2.932 0.529 1.00 0.00 C ATOM 638 C PRO A 43 -14.123 -3.470 0.717 1.00 0.00 C ATOM 639 O PRO A 43 -14.341 -4.650 0.445 1.00 0.00 O ATOM 640 CB PRO A 43 -12.063 -2.552 1.856 1.00 0.00 C ATOM 641 CG PRO A 43 -11.969 -1.031 1.826 1.00 0.00 C ATOM 642 CD PRO A 43 -11.849 -0.711 0.341 1.00 0.00 C ATOM 0 HA PRO A 43 -12.215 -3.775 0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.663 -2.894 2.699 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.078 -3.007 1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.851 -0.566 2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.105 -0.671 2.385 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.281 0.263 0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -10.805 -0.678 0.029 1.00 0.00 H new ATOM 871 N LEU B 14 12.971 4.895 -3.937 1.00 0.00 N ATOM 872 CA LEU B 14 12.299 3.637 -4.248 1.00 0.00 C ATOM 873 C LEU B 14 12.371 3.354 -5.747 1.00 0.00 C ATOM 874 O LEU B 14 12.311 4.283 -6.554 1.00 0.00 O ATOM 875 CB LEU B 14 10.828 3.618 -3.817 1.00 0.00 C ATOM 876 CG LEU B 14 10.645 3.450 -2.305 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.175 3.607 -1.952 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.066 2.065 -1.800 1.00 0.00 C ATOM 0 HA LEU B 14 12.823 2.867 -3.683 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.351 4.546 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.316 2.805 -4.331 1.00 0.00 H new ATOM 0 HG LEU B 14 11.274 4.208 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.044 3.488 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU B 14 8.833 4.598 -2.251 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.592 2.849 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU B 14 10.913 2.009 -0.722 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.466 1.300 -2.293 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.120 1.900 -2.026 1.00 0.00 H new ATOM 890 N PRO B 15 12.446 2.070 -6.122 1.00 0.00 N ATOM 891 CA PRO B 15 12.515 1.673 -7.512 1.00 0.00 C ATOM 892 C PRO B 15 11.203 1.944 -8.269 1.00 0.00 C ATOM 893 O PRO B 15 10.136 2.048 -7.652 1.00 0.00 O ATOM 894 CB PRO B 15 12.876 0.190 -7.500 1.00 0.00 C ATOM 895 CG PRO B 15 12.442 -0.304 -6.127 1.00 0.00 C ATOM 896 CD PRO B 15 12.529 0.923 -5.237 1.00 0.00 C ATOM 0 HA PRO B 15 13.262 2.259 -8.048 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.361 -0.349 -8.295 1.00 0.00 H new ATOM 0 HB3 PRO B 15 13.945 0.042 -7.654 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.429 -0.706 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.092 -1.102 -5.768 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.719 0.934 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.463 0.931 -4.675 1.00 0.00 H new ATOM 904 N PRO B 16 11.267 2.008 -9.611 1.00 0.00 N ATOM 905 CA PRO B 16 10.128 2.251 -10.487 1.00 0.00 C ATOM 906 C PRO B 16 9.215 1.018 -10.518 1.00 0.00 C ATOM 907 O PRO B 16 9.318 0.137 -11.382 1.00 0.00 O ATOM 908 CB PRO B 16 10.748 2.622 -11.837 1.00 0.00 C ATOM 909 CG PRO B 16 12.075 1.873 -11.849 1.00 0.00 C ATOM 910 CD PRO B 16 12.493 1.889 -10.387 1.00 0.00 C ATOM 0 HA PRO B 16 9.473 3.057 -10.154 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.110 2.318 -12.667 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.896 3.698 -11.927 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.961 0.856 -12.224 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.811 2.366 -12.484 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.031 0.977 -10.127 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.164 2.724 -10.184 1.00 0.00 H new ATOM 918 N GLY B 17 8.323 0.948 -9.536 1.00 0.00 N ATOM 919 CA GLY B 17 7.352 -0.115 -9.312 1.00 0.00 C ATOM 920 C GLY B 17 7.045 -0.312 -7.828 1.00 0.00 C ATOM 921 O GLY B 17 6.311 -1.232 -7.455 1.00 0.00 O ATOM 0 H GLY B 17 8.255 1.681 -8.830 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.430 0.119 -9.844 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.733 -1.047 -9.729 1.00 0.00 H new ATOM 925 N TRP B 18 7.601 0.540 -6.971 1.00 0.00 N ATOM 926 CA TRP B 18 7.390 0.548 -5.543 1.00 0.00 C ATOM 927 C TRP B 18 6.912 1.951 -5.191 1.00 0.00 C ATOM 928 O TRP B 18 7.159 2.910 -5.926 1.00 0.00 O ATOM 929 CB TRP B 18 8.683 0.185 -4.825 1.00 0.00 C ATOM 930 CG TRP B 18 8.890 -1.286 -4.686 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.398 -2.111 -5.627 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.599 -2.118 -3.527 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.458 -3.393 -5.118 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.954 -3.461 -3.835 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.108 -1.857 -2.230 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.825 -4.495 -2.893 1.00 0.00 C ATOM 937 CZ3 TRP B 18 8.009 -2.873 -1.262 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.384 -4.190 -1.593 1.00 0.00 C ATOM 0 H TRP B 18 8.239 1.274 -7.277 1.00 0.00 H new ATOM 0 HA TRP B 18 6.649 -0.188 -5.231 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.525 0.613 -5.369 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.680 0.639 -3.834 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.708 -1.815 -6.619 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.830 -4.194 -5.629 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.801 -0.854 -1.974 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.062 -5.513 -3.164 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.647 -2.645 -0.270 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.333 -4.968 -0.846 1.00 0.00 H new ATOM 949 N GLU B 19 6.232 2.088 -4.058 1.00 0.00 N ATOM 950 CA GLU B 19 5.714 3.368 -3.604 1.00 0.00 C ATOM 951 C GLU B 19 5.802 3.455 -2.081 1.00 0.00 C ATOM 952 O GLU B 19 5.853 2.425 -1.397 1.00 0.00 O ATOM 953 CB GLU B 19 4.263 3.488 -4.103 1.00 0.00 C ATOM 954 CG GLU B 19 3.625 4.866 -3.891 1.00 0.00 C ATOM 955 CD GLU B 19 4.404 6.010 -4.558 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.374 6.514 -3.933 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.088 6.378 -5.716 1.00 0.00 O ATOM 0 H GLU B 19 6.025 1.312 -3.429 1.00 0.00 H new ATOM 0 HA GLU B 19 6.301 4.195 -4.004 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.238 3.251 -5.167 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.655 2.739 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.608 4.851 -4.284 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.550 5.063 -2.821 1.00 0.00 H new ATOM 964 N ARG B 20 5.846 4.687 -1.562 1.00 0.00 N ATOM 965 CA ARG B 20 5.915 5.006 -0.141 1.00 0.00 C ATOM 966 C ARG B 20 4.574 5.593 0.262 1.00 0.00 C ATOM 967 O ARG B 20 4.136 6.592 -0.317 1.00 0.00 O ATOM 968 CB ARG B 20 7.064 5.990 0.137 1.00 0.00 C ATOM 969 CG ARG B 20 7.128 6.418 1.615 1.00 0.00 C ATOM 970 CD ARG B 20 8.413 7.190 1.944 1.00 0.00 C ATOM 971 NE ARG B 20 8.611 8.367 1.079 1.00 0.00 N ATOM 972 CZ ARG B 20 9.775 8.788 0.571 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.920 8.206 0.910 1.00 0.00 N ATOM 974 NH2 ARG B 20 9.828 9.784 -0.296 1.00 0.00 N ATOM 0 H ARG B 20 5.834 5.521 -2.150 1.00 0.00 H new ATOM 0 HA ARG B 20 6.119 4.110 0.445 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.010 5.528 -0.146 1.00 0.00 H new ATOM 0 HB3 ARG B 20 6.941 6.874 -0.489 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.264 7.040 1.848 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.066 5.534 2.250 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.382 7.511 2.985 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.268 6.522 1.842 1.00 0.00 H new ATOM 0 HE ARG B 20 7.781 8.913 0.845 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.921 7.426 1.567 1.00 0.00 H new ATOM 0 HH12 ARG B 20 11.799 8.539 0.513 1.00 0.00 H new ATOM 0 HH21 ARG B 20 8.970 10.249 -0.591 1.00 0.00 H new ATOM 0 HH22 ARG B 20 10.727 10.088 -0.670 1.00 0.00 H new ATOM 988 N VAL B 21 3.932 4.955 1.231 1.00 0.00 N ATOM 989 CA VAL B 21 2.650 5.355 1.774 1.00 0.00 C ATOM 990 C VAL B 21 2.968 6.025 3.108 1.00 0.00 C ATOM 991 O VAL B 21 3.728 5.477 3.912 1.00 0.00 O ATOM 992 CB VAL B 21 1.743 4.122 1.920 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.378 4.548 2.465 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.559 3.399 0.574 1.00 0.00 C ATOM 0 H VAL B 21 4.306 4.116 1.673 1.00 0.00 H new ATOM 0 HA VAL B 21 2.105 6.046 1.131 1.00 0.00 H new ATOM 0 HB VAL B 21 2.220 3.431 2.615 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.262 3.672 2.567 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.506 5.020 3.439 1.00 0.00 H new ATOM 0 HG13 VAL B 21 -0.083 5.256 1.777 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.913 2.532 0.712 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.104 4.080 -0.146 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.530 3.072 0.201 1.00 0.00 H new ATOM 1004 N GLU B 22 2.400 7.200 3.350 1.00 0.00 N ATOM 1005 CA GLU B 22 2.591 8.005 4.545 1.00 0.00 C ATOM 1006 C GLU B 22 1.233 8.263 5.198 1.00 0.00 C ATOM 1007 O GLU B 22 0.310 8.731 4.537 1.00 0.00 O ATOM 1008 CB GLU B 22 3.366 9.278 4.171 1.00 0.00 C ATOM 1009 CG GLU B 22 2.799 10.090 2.991 1.00 0.00 C ATOM 1010 CD GLU B 22 3.681 11.297 2.686 1.00 0.00 C ATOM 1011 OE1 GLU B 22 4.920 11.141 2.581 1.00 0.00 O ATOM 1012 OE2 GLU B 22 3.165 12.428 2.560 1.00 0.00 O ATOM 0 H GLU B 22 1.763 7.637 2.684 1.00 0.00 H new ATOM 0 HA GLU B 22 3.193 7.487 5.291 1.00 0.00 H new ATOM 0 HB2 GLU B 22 3.406 9.926 5.047 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.393 8.998 3.934 1.00 0.00 H new ATOM 0 HG2 GLU B 22 2.728 9.455 2.108 1.00 0.00 H new ATOM 0 HG3 GLU B 22 1.788 10.423 3.226 1.00 0.00 H new ATOM 1019 N SER B 23 1.116 7.941 6.487 1.00 0.00 N ATOM 1020 CA SER B 23 -0.100 8.090 7.276 1.00 0.00 C ATOM 1021 C SER B 23 0.236 8.407 8.738 1.00 0.00 C ATOM 1022 O SER B 23 1.406 8.504 9.111 1.00 0.00 O ATOM 1023 CB SER B 23 -0.844 6.745 7.269 1.00 0.00 C ATOM 1024 OG SER B 23 -0.912 6.107 6.008 1.00 0.00 O ATOM 0 H SER B 23 1.893 7.557 7.025 1.00 0.00 H new ATOM 0 HA SER B 23 -0.696 8.897 6.849 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.355 6.073 7.974 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.859 6.906 7.633 1.00 0.00 H new ATOM 0 HG SER B 23 -1.788 6.277 5.602 1.00 0.00 H new ATOM 1030 N SER B 24 -0.774 8.492 9.606 1.00 0.00 N ATOM 1031 CA SER B 24 -0.593 8.739 11.039 1.00 0.00 C ATOM 1032 C SER B 24 -0.998 7.503 11.837 1.00 0.00 C ATOM 1033 O SER B 24 -0.416 7.232 12.883 1.00 0.00 O ATOM 1034 CB SER B 24 -1.357 9.975 11.492 1.00 0.00 C ATOM 1035 OG SER B 24 -0.800 11.112 10.861 1.00 0.00 O ATOM 0 H SER B 24 -1.751 8.390 9.332 1.00 0.00 H new ATOM 0 HA SER B 24 0.463 8.936 11.225 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.412 9.881 11.237 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.299 10.078 12.576 1.00 0.00 H new ATOM 0 HG SER B 24 -1.286 11.914 11.144 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.946 6.711 11.335 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.387 5.486 11.997 1.00 0.00 C ATOM 1043 C GLU B 25 -1.373 4.358 11.729 1.00 0.00 C ATOM 1044 O GLU B 25 -1.387 3.329 12.404 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.752 5.106 11.399 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.506 3.976 12.118 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.913 4.285 13.564 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.976 5.469 13.953 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.225 3.328 14.314 1.00 0.00 O ATOM 0 H GLU B 25 -2.429 6.902 10.457 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.464 5.635 13.074 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.385 5.993 11.394 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.603 4.814 10.359 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.403 3.738 11.547 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -3.880 3.083 12.116 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.483 4.564 10.747 1.00 0.00 N ATOM 1057 CA PHE B 26 0.528 3.597 10.319 1.00 0.00 C ATOM 1058 C PHE B 26 1.948 4.167 10.208 1.00 0.00 C ATOM 1059 O PHE B 26 2.908 3.399 10.230 1.00 0.00 O ATOM 1060 CB PHE B 26 0.091 3.003 8.971 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.409 2.771 8.831 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.066 1.910 9.724 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.154 3.410 7.822 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.452 1.701 9.636 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.543 3.205 7.733 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.194 2.357 8.642 1.00 0.00 C ATOM 0 H PHE B 26 -0.449 5.434 10.216 1.00 0.00 H new ATOM 0 HA PHE B 26 0.587 2.834 11.095 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.417 3.670 8.173 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.607 2.054 8.824 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.498 1.401 10.489 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.658 4.059 7.115 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.945 1.038 10.331 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.111 3.703 6.961 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.262 2.210 8.577 1.00 0.00 H new ATOM 1076 N GLY B 27 2.104 5.486 10.107 1.00 0.00 N ATOM 1077 CA GLY B 27 3.385 6.159 10.010 1.00 0.00 C ATOM 1078 C GLY B 27 3.883 6.180 8.579 1.00 0.00 C ATOM 1079 O GLY B 27 3.547 7.082 7.807 1.00 0.00 O ATOM 0 H GLY B 27 1.313 6.130 10.090 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.292 7.180 10.381 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.113 5.654 10.645 1.00 0.00 H new ATOM 1083 N THR B 28 4.678 5.183 8.222 1.00 0.00 N ATOM 1084 CA THR B 28 5.261 5.064 6.895 1.00 0.00 C ATOM 1085 C THR B 28 5.506 3.598 6.539 1.00 0.00 C ATOM 1086 O THR B 28 6.060 2.848 7.350 1.00 0.00 O ATOM 1087 CB THR B 28 6.618 5.815 6.846 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.613 7.056 7.537 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.050 6.093 5.401 1.00 0.00 C ATOM 0 H THR B 28 4.939 4.425 8.853 1.00 0.00 H new ATOM 0 HA THR B 28 4.562 5.498 6.180 1.00 0.00 H new ATOM 0 HB THR B 28 7.318 5.144 7.344 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.497 7.473 7.467 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.004 6.620 5.401 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.157 5.150 4.865 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.297 6.707 4.908 1.00 0.00 H new ATOM 1097 N TYR B 29 5.082 3.158 5.354 1.00 0.00 N ATOM 1098 CA TYR B 29 5.326 1.794 4.890 1.00 0.00 C ATOM 1099 C TYR B 29 5.454 1.818 3.366 1.00 0.00 C ATOM 1100 O TYR B 29 5.189 2.847 2.737 1.00 0.00 O ATOM 1101 CB TYR B 29 4.267 0.817 5.404 1.00 0.00 C ATOM 1102 CG TYR B 29 2.877 1.052 4.869 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.008 1.928 5.541 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.452 0.387 3.706 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.703 2.127 5.067 1.00 0.00 C ATOM 1106 CE2 TYR B 29 1.139 0.561 3.246 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.248 1.409 3.937 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.034 1.513 3.501 1.00 0.00 O ATOM 0 H TYR B 29 4.562 3.735 4.692 1.00 0.00 H new ATOM 0 HA TYR B 29 6.262 1.419 5.304 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.573 -0.197 5.147 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.237 0.875 6.492 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.346 2.449 6.425 1.00 0.00 H new ATOM 0 HD2 TYR B 29 3.134 -0.255 3.169 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.047 2.827 5.564 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.808 0.043 2.358 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.102 1.145 2.595 1.00 0.00 H new ATOM 1118 N TYR B 30 5.830 0.693 2.753 1.00 0.00 N ATOM 1119 CA TYR B 30 6.002 0.605 1.312 1.00 0.00 C ATOM 1120 C TYR B 30 5.081 -0.453 0.727 1.00 0.00 C ATOM 1121 O TYR B 30 4.680 -1.389 1.428 1.00 0.00 O ATOM 1122 CB TYR B 30 7.466 0.273 1.012 1.00 0.00 C ATOM 1123 CG TYR B 30 8.472 1.132 1.752 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.571 2.503 1.475 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.286 0.570 2.747 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.532 3.294 2.129 1.00 0.00 C ATOM 1127 CE2 TYR B 30 10.267 1.343 3.390 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.400 2.713 3.080 1.00 0.00 C ATOM 1129 OH TYR B 30 11.368 3.456 3.686 1.00 0.00 O ATOM 0 H TYR B 30 6.022 -0.179 3.247 1.00 0.00 H new ATOM 0 HA TYR B 30 5.742 1.559 0.853 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.647 -0.772 1.263 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.637 0.378 -0.059 1.00 0.00 H new ATOM 0 HD1 TYR B 30 7.905 2.954 0.755 1.00 0.00 H new ATOM 0 HD2 TYR B 30 9.157 -0.467 3.021 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.607 4.348 1.904 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.919 0.889 4.121 1.00 0.00 H new ATOM 0 HH TYR B 30 11.870 2.892 4.311 1.00 0.00 H new ATOM 1139 N VAL B 31 4.769 -0.327 -0.563 1.00 0.00 N ATOM 1140 CA VAL B 31 3.916 -1.260 -1.289 1.00 0.00 C ATOM 1141 C VAL B 31 4.624 -1.653 -2.584 1.00 0.00 C ATOM 1142 O VAL B 31 5.251 -0.827 -3.247 1.00 0.00 O ATOM 1143 CB VAL B 31 2.502 -0.687 -1.525 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.602 -1.730 -2.212 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.813 -0.309 -0.207 1.00 0.00 C ATOM 0 H VAL B 31 5.110 0.441 -1.141 1.00 0.00 H new ATOM 0 HA VAL B 31 3.758 -2.157 -0.691 1.00 0.00 H new ATOM 0 HB VAL B 31 2.632 0.198 -2.148 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.610 -1.307 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.035 -2.008 -3.173 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.523 -2.615 -1.580 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.821 0.090 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.723 -1.194 0.423 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.406 0.446 0.310 1.00 0.00 H new ATOM 1155 N ASP B 32 4.505 -2.937 -2.912 1.00 0.00 N ATOM 1156 CA ASP B 32 5.063 -3.611 -4.074 1.00 0.00 C ATOM 1157 C ASP B 32 3.965 -3.786 -5.111 1.00 0.00 C ATOM 1158 O ASP B 32 3.014 -4.530 -4.867 1.00 0.00 O ATOM 1159 CB ASP B 32 5.563 -4.989 -3.615 1.00 0.00 C ATOM 1160 CG ASP B 32 6.234 -5.803 -4.715 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.120 -5.437 -5.902 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.811 -6.861 -4.372 1.00 0.00 O ATOM 0 H ASP B 32 3.974 -3.580 -2.325 1.00 0.00 H new ATOM 0 HA ASP B 32 5.880 -3.036 -4.509 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.269 -4.854 -2.796 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.721 -5.557 -3.220 1.00 0.00 H new ATOM 1167 N HIS B 33 4.057 -3.106 -6.254 1.00 0.00 N ATOM 1168 CA HIS B 33 3.049 -3.218 -7.303 1.00 0.00 C ATOM 1169 C HIS B 33 3.136 -4.506 -8.133 1.00 0.00 C ATOM 1170 O HIS B 33 2.183 -4.823 -8.848 1.00 0.00 O ATOM 1171 CB HIS B 33 3.098 -1.984 -8.206 1.00 0.00 C ATOM 1172 CG HIS B 33 1.965 -1.047 -7.920 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.671 -1.210 -8.405 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.013 0.043 -7.102 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.031 -0.176 -7.922 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.743 0.576 -7.118 1.00 0.00 N ATOM 0 H HIS B 33 4.823 -2.470 -6.475 1.00 0.00 H new ATOM 0 HA HIS B 33 2.087 -3.272 -6.794 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.046 -1.465 -8.063 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.060 -2.295 -9.250 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.869 0.412 -6.555 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.068 0.025 -8.146 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.439 1.404 -6.605 1.00 0.00 H new ATOM 1184 N THR B 34 4.224 -5.263 -8.034 1.00 0.00 N ATOM 1185 CA THR B 34 4.441 -6.505 -8.769 1.00 0.00 C ATOM 1186 C THR B 34 3.896 -7.716 -8.006 1.00 0.00 C ATOM 1187 O THR B 34 3.562 -8.727 -8.630 1.00 0.00 O ATOM 1188 CB THR B 34 5.950 -6.586 -9.029 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.263 -5.584 -9.983 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.471 -7.919 -9.560 1.00 0.00 C ATOM 0 H THR B 34 5.003 -5.022 -7.421 1.00 0.00 H new ATOM 0 HA THR B 34 3.897 -6.514 -9.713 1.00 0.00 H new ATOM 0 HB THR B 34 6.431 -6.456 -8.060 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.224 -5.603 -10.175 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.549 -7.856 -9.705 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.247 -8.709 -8.843 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.989 -8.145 -10.511 1.00 0.00 H new ATOM 1198 N ASN B 35 3.749 -7.615 -6.680 1.00 0.00 N ATOM 1199 CA ASN B 35 3.232 -8.700 -5.837 1.00 0.00 C ATOM 1200 C ASN B 35 2.012 -8.248 -5.027 1.00 0.00 C ATOM 1201 O ASN B 35 1.376 -9.068 -4.377 1.00 0.00 O ATOM 1202 CB ASN B 35 4.335 -9.251 -4.911 1.00 0.00 C ATOM 1203 CG ASN B 35 5.483 -9.902 -5.672 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.436 -11.087 -5.990 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.539 -9.160 -5.957 1.00 0.00 N ATOM 0 H ASN B 35 3.987 -6.772 -6.158 1.00 0.00 H new ATOM 0 HA ASN B 35 2.909 -9.505 -6.497 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.727 -8.439 -4.299 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.898 -9.981 -4.230 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.333 -9.570 -6.449 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.560 -8.177 -5.685 1.00 0.00 H new ATOM 1212 N LYS B 36 1.650 -6.961 -5.083 1.00 0.00 N ATOM 1213 CA LYS B 36 0.522 -6.341 -4.364 1.00 0.00 C ATOM 1214 C LYS B 36 0.564 -6.653 -2.871 1.00 0.00 C ATOM 1215 O LYS B 36 -0.428 -7.131 -2.309 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.845 -6.658 -5.021 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.967 -6.057 -6.431 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.170 -4.541 -6.442 1.00 0.00 C ATOM 1219 CE LYS B 36 -0.668 -3.890 -7.733 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.346 -4.350 -8.959 1.00 0.00 N ATOM 0 H LYS B 36 2.158 -6.288 -5.657 1.00 0.00 H new ATOM 0 HA LYS B 36 0.639 -5.261 -4.451 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.977 -7.739 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.647 -6.270 -4.392 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.067 -6.298 -6.997 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.803 -6.530 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.230 -4.319 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.649 -4.102 -5.591 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -0.790 -2.810 -7.650 1.00 0.00 H new ATOM 0 HE3 LYS B 36 0.400 -4.084 -7.830 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.635 -4.619 -9.669 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -1.943 -5.172 -8.738 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -1.939 -3.583 -9.336 1.00 0.00 H new ATOM 1234 N ARG B 37 1.706 -6.384 -2.228 1.00 0.00 N ATOM 1235 CA ARG B 37 1.903 -6.622 -0.798 1.00 0.00 C ATOM 1236 C ARG B 37 2.535 -5.391 -0.161 1.00 0.00 C ATOM 1237 O ARG B 37 3.255 -4.650 -0.844 1.00 0.00 O ATOM 1238 CB ARG B 37 2.770 -7.874 -0.546 1.00 0.00 C ATOM 1239 CG ARG B 37 2.372 -9.097 -1.387 1.00 0.00 C ATOM 1240 CD ARG B 37 3.006 -10.405 -0.911 1.00 0.00 C ATOM 1241 NE ARG B 37 2.314 -10.932 0.270 1.00 0.00 N ATOM 1242 CZ ARG B 37 2.719 -11.922 1.065 1.00 0.00 C ATOM 1243 NH1 ARG B 37 3.884 -12.523 0.856 1.00 0.00 N ATOM 1244 NH2 ARG B 37 1.950 -12.289 2.082 1.00 0.00 N ATOM 0 H ARG B 37 2.525 -5.992 -2.692 1.00 0.00 H new ATOM 0 HA ARG B 37 0.931 -6.806 -0.341 1.00 0.00 H new ATOM 0 HB2 ARG B 37 3.812 -7.628 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG B 37 2.709 -8.138 0.510 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.287 -9.202 -1.368 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.658 -8.922 -2.424 1.00 0.00 H new ATOM 0 HD2 ARG B 37 2.973 -11.141 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG B 37 4.057 -10.238 -0.675 1.00 0.00 H new ATOM 0 HE ARG B 37 1.425 -10.492 0.509 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.478 -12.228 0.081 1.00 0.00 H new ATOM 0 HH12 ARG B 37 4.185 -13.280 1.470 1.00 0.00 H new ATOM 0 HH21 ARG B 37 1.062 -11.815 2.247 1.00 0.00 H new ATOM 0 HH22 ARG B 37 2.247 -13.045 2.699 1.00 0.00 H new ATOM 1258 N ALA B 38 2.307 -5.184 1.135 1.00 0.00 N ATOM 1259 CA ALA B 38 2.828 -4.069 1.916 1.00 0.00 C ATOM 1260 C ALA B 38 3.953 -4.590 2.823 1.00 0.00 C ATOM 1261 O ALA B 38 3.966 -5.775 3.180 1.00 0.00 O ATOM 1262 CB ALA B 38 1.704 -3.437 2.762 1.00 0.00 C ATOM 0 H ALA B 38 1.730 -5.816 1.690 1.00 0.00 H new ATOM 0 HA ALA B 38 3.219 -3.301 1.249 1.00 0.00 H new ATOM 0 HB1 ALA B 38 2.107 -2.606 3.340 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.915 -3.073 2.104 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.294 -4.186 3.440 1.00 0.00 H new ATOM 1268 N GLN B 39 4.898 -3.732 3.212 1.00 0.00 N ATOM 1269 CA GLN B 39 5.991 -4.099 4.107 1.00 0.00 C ATOM 1270 C GLN B 39 6.590 -2.867 4.776 1.00 0.00 C ATOM 1271 O GLN B 39 6.625 -1.788 4.188 1.00 0.00 O ATOM 1272 CB GLN B 39 7.089 -4.921 3.410 1.00 0.00 C ATOM 1273 CG GLN B 39 7.783 -4.299 2.194 1.00 0.00 C ATOM 1274 CD GLN B 39 8.909 -5.218 1.703 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.723 -6.417 1.506 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.110 -4.701 1.543 1.00 0.00 N ATOM 0 H GLN B 39 4.924 -2.758 2.912 1.00 0.00 H new ATOM 0 HA GLN B 39 5.554 -4.740 4.873 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.855 -5.153 4.150 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.650 -5.869 3.097 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.059 -4.139 1.395 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.189 -3.322 2.457 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.263 -3.706 1.707 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.887 -5.296 1.255 1.00 0.00 H new ATOM 1285 N TYR B 40 7.139 -3.076 5.975 1.00 0.00 N ATOM 1286 CA TYR B 40 7.770 -2.049 6.797 1.00 0.00 C ATOM 1287 C TYR B 40 9.296 -2.006 6.599 1.00 0.00 C ATOM 1288 O TYR B 40 10.042 -1.734 7.544 1.00 0.00 O ATOM 1289 CB TYR B 40 7.401 -2.285 8.270 1.00 0.00 C ATOM 1290 CG TYR B 40 5.924 -2.183 8.597 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.269 -0.941 8.516 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.223 -3.309 9.063 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.945 -0.811 8.964 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.887 -3.197 9.487 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.261 -1.930 9.482 1.00 0.00 C ATOM 1296 OH TYR B 40 2.008 -1.762 9.976 1.00 0.00 O ATOM 0 H TYR B 40 7.155 -3.997 6.412 1.00 0.00 H new ATOM 0 HA TYR B 40 7.396 -1.074 6.484 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.752 -3.275 8.560 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.942 -1.563 8.882 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.786 -0.085 8.108 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.716 -4.270 9.096 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.450 0.147 8.912 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.344 -4.072 9.814 1.00 0.00 H new ATOM 0 HH TYR B 40 1.837 -0.807 10.117 1.00 0.00 H new ATOM 1306 N ARG B 41 9.815 -2.402 5.434 1.00 0.00 N ATOM 1307 CA ARG B 41 11.254 -2.386 5.145 1.00 0.00 C ATOM 1308 C ARG B 41 11.447 -1.998 3.691 1.00 0.00 C ATOM 1309 O ARG B 41 10.601 -2.317 2.856 1.00 0.00 O ATOM 1310 CB ARG B 41 11.944 -3.717 5.491 1.00 0.00 C ATOM 1311 CG ARG B 41 11.215 -4.977 5.005 1.00 0.00 C ATOM 1312 CD ARG B 41 10.440 -5.664 6.147 1.00 0.00 C ATOM 1313 NE ARG B 41 9.418 -6.614 5.671 1.00 0.00 N ATOM 1314 CZ ARG B 41 9.554 -7.593 4.769 1.00 0.00 C ATOM 1315 NH1 ARG B 41 10.759 -7.979 4.372 1.00 0.00 N ATOM 1316 NH2 ARG B 41 8.473 -8.187 4.277 1.00 0.00 N ATOM 0 H ARG B 41 9.247 -2.745 4.659 1.00 0.00 H new ATOM 0 HA ARG B 41 11.736 -1.647 5.785 1.00 0.00 H new ATOM 0 HB2 ARG B 41 12.947 -3.710 5.064 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.059 -3.778 6.573 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.524 -4.712 4.205 1.00 0.00 H new ATOM 0 HG3 ARG B 41 11.938 -5.676 4.584 1.00 0.00 H new ATOM 0 HD2 ARG B 41 11.145 -6.192 6.789 1.00 0.00 H new ATOM 0 HD3 ARG B 41 9.960 -4.902 6.760 1.00 0.00 H new ATOM 0 HE ARG B 41 8.490 -6.512 6.081 1.00 0.00 H new ATOM 0 HH11 ARG B 41 11.591 -7.529 4.755 1.00 0.00 H new ATOM 0 HH12 ARG B 41 10.854 -8.726 3.684 1.00 0.00 H new ATOM 0 HH21 ARG B 41 7.546 -7.896 4.587 1.00 0.00 H new ATOM 0 HH22 ARG B 41 8.570 -8.934 3.589 1.00 0.00 H new ATOM 1330 N HIS B 42 12.532 -1.296 3.381 1.00 0.00 N ATOM 1331 CA HIS B 42 12.815 -0.843 2.024 1.00 0.00 C ATOM 1332 C HIS B 42 13.050 -2.054 1.111 1.00 0.00 C ATOM 1333 O HIS B 42 13.689 -3.018 1.546 1.00 0.00 O ATOM 1334 CB HIS B 42 14.030 0.088 2.053 1.00 0.00 C ATOM 1335 CG HIS B 42 14.146 1.047 0.895 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.859 0.819 -0.283 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.641 2.314 0.875 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.761 1.961 -0.993 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.034 2.874 -0.322 1.00 0.00 N ATOM 0 H HIS B 42 13.240 -1.025 4.064 1.00 0.00 H new ATOM 0 HA HIS B 42 11.966 -0.289 1.624 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.001 0.665 2.977 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.932 -0.523 2.087 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.049 2.786 1.646 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.204 2.121 -1.965 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.812 3.816 -0.643 1.00 0.00 H new ATOM 1347 N PRO B 43 12.589 -2.023 -0.148 1.00 0.00 N ATOM 1348 CA PRO B 43 12.756 -3.125 -1.088 1.00 0.00 C ATOM 1349 C PRO B 43 14.213 -3.411 -1.462 1.00 0.00 C ATOM 1350 O PRO B 43 14.566 -4.582 -1.621 1.00 0.00 O ATOM 1351 CB PRO B 43 11.930 -2.730 -2.311 1.00 0.00 C ATOM 1352 CG PRO B 43 11.800 -1.213 -2.239 1.00 0.00 C ATOM 1353 CD PRO B 43 11.822 -0.942 -0.743 1.00 0.00 C ATOM 0 HA PRO B 43 12.422 -4.059 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.422 -3.039 -3.234 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.951 -3.209 -2.296 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.621 -0.712 -2.753 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.876 -0.864 -2.699 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.279 0.024 -0.529 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.811 -0.913 -0.337 1.00 0.00 H new