USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=17 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: B 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 42 HIS : no HD1:sc= -0.848 X(o=-0.85,f=-1) USER MOD Set 2.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 42 HIS : no HD1:sc= -0.824 K(o=-0.82,f=-1.5) USER MOD Set 3.1: A 40 TYR OH : rot 98:sc= 0.36 USER MOD Set 3.2: B 33 HIS : no HD1:sc= 0.74 K(o=1.1,f=-2.8!) USER MOD Set 4.1: A 33 HIS : no HD1:sc= 0.422 K(o=2.6,f=-2.2) USER MOD Set 4.2: A 36 LYS NZ :NH3+ -153:sc= 1.64 (180deg=0.0121) USER MOD Set 4.3: B 40 TYR OH : rot 30:sc= 0.548 USER MOD Single : A 23 SER OG : rot -110:sc= 0.109 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.18 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-0.6!,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.999 K(o=1,f=-0.38) USER MOD Single : B 23 SER OG : rot -130:sc= 0.168 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 5:sc= 0.374 USER MOD Single : B 29 TYR OH : rot 130:sc= 0 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 0.968 K(o=0.97,f=0) USER MOD Single : B 36 LYS NZ :NH3+ 169:sc= -0.108 (180deg=-0.328) USER MOD Single : B 39 GLN : amide:sc= 0.754 K(o=0.75,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.894 4.649 4.542 1.00 0.00 N ATOM 161 CA LEU A 14 -13.302 3.317 4.655 1.00 0.00 C ATOM 162 C LEU A 14 -13.343 2.832 6.105 1.00 0.00 C ATOM 163 O LEU A 14 -13.473 3.664 7.008 1.00 0.00 O ATOM 164 CB LEU A 14 -11.826 3.417 4.217 1.00 0.00 C ATOM 165 CG LEU A 14 -11.625 3.561 2.702 1.00 0.00 C ATOM 166 CD1 LEU A 14 -10.160 3.891 2.421 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.957 2.265 1.958 1.00 0.00 C ATOM 0 HA LEU A 14 -13.859 2.618 4.032 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.368 4.272 4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.297 2.528 4.559 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.292 4.351 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.010 3.995 1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.896 4.826 2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.527 3.088 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.802 2.409 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.308 1.465 2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.998 1.997 2.141 1.00 0.00 H new ATOM 179 N PRO A 15 -13.228 1.513 6.352 1.00 0.00 N ATOM 180 CA PRO A 15 -13.224 0.968 7.703 1.00 0.00 C ATOM 181 C PRO A 15 -11.917 1.323 8.425 1.00 0.00 C ATOM 182 O PRO A 15 -10.930 1.682 7.772 1.00 0.00 O ATOM 183 CB PRO A 15 -13.386 -0.543 7.556 1.00 0.00 C ATOM 184 CG PRO A 15 -12.845 -0.828 6.163 1.00 0.00 C ATOM 185 CD PRO A 15 -13.090 0.448 5.370 1.00 0.00 C ATOM 0 HA PRO A 15 -14.031 1.386 8.304 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.827 -1.082 8.321 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.429 -0.845 7.650 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.784 -1.073 6.196 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.355 -1.678 5.709 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.262 0.649 4.690 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.989 0.361 4.760 1.00 0.00 H new ATOM 193 N PRO A 16 -11.872 1.198 9.761 1.00 0.00 N ATOM 194 CA PRO A 16 -10.675 1.498 10.519 1.00 0.00 C ATOM 195 C PRO A 16 -9.587 0.497 10.135 1.00 0.00 C ATOM 196 O PRO A 16 -9.868 -0.691 9.944 1.00 0.00 O ATOM 197 CB PRO A 16 -11.074 1.420 11.994 1.00 0.00 C ATOM 198 CG PRO A 16 -12.305 0.518 12.000 1.00 0.00 C ATOM 199 CD PRO A 16 -12.949 0.785 10.642 1.00 0.00 C ATOM 0 HA PRO A 16 -10.268 2.488 10.314 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.271 1.003 12.602 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.301 2.407 12.398 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.033 -0.531 12.116 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.980 0.765 12.820 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.442 -0.110 10.262 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.710 1.561 10.717 1.00 0.00 H new ATOM 207 N GLY A 17 -8.349 0.962 10.017 1.00 0.00 N ATOM 208 CA GLY A 17 -7.202 0.145 9.656 1.00 0.00 C ATOM 209 C GLY A 17 -6.986 0.043 8.148 1.00 0.00 C ATOM 210 O GLY A 17 -5.954 -0.494 7.746 1.00 0.00 O ATOM 0 H GLY A 17 -8.112 1.941 10.174 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.307 0.563 10.117 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.334 -0.856 10.066 1.00 0.00 H new ATOM 214 N TRP A 18 -7.933 0.449 7.294 1.00 0.00 N ATOM 215 CA TRP A 18 -7.731 0.389 5.848 1.00 0.00 C ATOM 216 C TRP A 18 -7.125 1.704 5.374 1.00 0.00 C ATOM 217 O TRP A 18 -7.168 2.714 6.075 1.00 0.00 O ATOM 218 CB TRP A 18 -9.050 0.093 5.123 1.00 0.00 C ATOM 219 CG TRP A 18 -9.180 -1.343 4.738 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.701 -2.320 5.510 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.732 -1.991 3.513 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.612 -3.527 4.845 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.033 -3.380 3.605 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.109 -1.545 2.326 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.772 -4.267 2.552 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -7.790 -2.438 1.288 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.160 -3.789 1.386 1.00 0.00 C ATOM 0 H TRP A 18 -8.839 0.820 7.580 1.00 0.00 H new ATOM 0 HA TRP A 18 -7.044 -0.424 5.613 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.885 0.370 5.766 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.117 0.713 4.229 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.122 -2.180 6.495 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.935 -4.417 5.225 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.873 -0.497 2.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.040 -5.310 2.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.260 -2.085 0.415 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.972 -4.461 0.561 1.00 0.00 H new ATOM 238 N GLU A 19 -6.578 1.711 4.159 1.00 0.00 N ATOM 239 CA GLU A 19 -5.989 2.906 3.589 1.00 0.00 C ATOM 240 C GLU A 19 -6.183 2.908 2.077 1.00 0.00 C ATOM 241 O GLU A 19 -6.348 1.860 1.439 1.00 0.00 O ATOM 242 CB GLU A 19 -4.493 2.945 3.958 1.00 0.00 C ATOM 243 CG GLU A 19 -3.771 4.253 3.592 1.00 0.00 C ATOM 244 CD GLU A 19 -4.471 5.503 4.130 1.00 0.00 C ATOM 245 OE1 GLU A 19 -5.441 5.961 3.486 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.050 6.043 5.178 1.00 0.00 O ATOM 0 H GLU A 19 -6.534 0.892 3.552 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.476 3.795 3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.394 2.780 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.989 2.117 3.460 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.753 4.219 3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.695 4.326 2.507 1.00 0.00 H new ATOM 253 N ARG A 20 -6.170 4.105 1.508 1.00 0.00 N ATOM 254 CA ARG A 20 -6.288 4.407 0.097 1.00 0.00 C ATOM 255 C ARG A 20 -5.055 5.237 -0.203 1.00 0.00 C ATOM 256 O ARG A 20 -4.655 6.082 0.599 1.00 0.00 O ATOM 257 CB ARG A 20 -7.576 5.183 -0.199 1.00 0.00 C ATOM 258 CG ARG A 20 -7.717 5.549 -1.689 1.00 0.00 C ATOM 259 CD ARG A 20 -8.958 6.411 -1.947 1.00 0.00 C ATOM 260 NE ARG A 20 -8.882 7.682 -1.211 1.00 0.00 N ATOM 261 CZ ARG A 20 -8.099 8.730 -1.479 1.00 0.00 C ATOM 262 NH1 ARG A 20 -7.573 8.901 -2.685 1.00 0.00 N ATOM 263 NH2 ARG A 20 -7.826 9.620 -0.541 1.00 0.00 N ATOM 0 H ARG A 20 -6.069 4.952 2.068 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.345 3.511 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.435 4.585 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.592 6.094 0.399 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.827 6.085 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.777 4.637 -2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.051 6.610 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.852 5.866 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.498 7.774 -0.403 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.765 8.226 -3.425 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.977 9.707 -2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.214 9.509 0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.227 10.418 -0.754 1.00 0.00 H new ATOM 277 N VAL A 21 -4.467 5.002 -1.361 1.00 0.00 N ATOM 278 CA VAL A 21 -3.285 5.708 -1.813 1.00 0.00 C ATOM 279 C VAL A 21 -3.583 6.366 -3.157 1.00 0.00 C ATOM 280 O VAL A 21 -4.182 5.725 -4.029 1.00 0.00 O ATOM 281 CB VAL A 21 -2.126 4.709 -1.920 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.852 5.434 -2.362 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.894 3.962 -0.595 1.00 0.00 C ATOM 0 H VAL A 21 -4.803 4.304 -2.024 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.003 6.489 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.391 3.963 -2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.033 4.718 -2.436 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.017 5.899 -3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.598 6.202 -1.631 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.065 3.264 -0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.657 4.679 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.796 3.413 -0.324 1.00 0.00 H new ATOM 293 N GLU A 22 -3.115 7.595 -3.363 1.00 0.00 N ATOM 294 CA GLU A 22 -3.267 8.381 -4.580 1.00 0.00 C ATOM 295 C GLU A 22 -1.859 8.714 -5.058 1.00 0.00 C ATOM 296 O GLU A 22 -1.081 9.317 -4.320 1.00 0.00 O ATOM 297 CB GLU A 22 -4.168 9.601 -4.349 1.00 0.00 C ATOM 298 CG GLU A 22 -3.735 10.627 -3.288 1.00 0.00 C ATOM 299 CD GLU A 22 -4.961 11.402 -2.802 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.748 10.826 -2.017 1.00 0.00 O ATOM 301 OE2 GLU A 22 -5.247 12.520 -3.291 1.00 0.00 O ATOM 0 H GLU A 22 -2.591 8.094 -2.644 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.782 7.827 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.270 10.126 -5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.159 9.238 -4.077 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.256 10.120 -2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.000 11.313 -3.708 1.00 0.00 H new ATOM 308 N SER A 23 -1.516 8.310 -6.279 1.00 0.00 N ATOM 309 CA SER A 23 -0.199 8.516 -6.867 1.00 0.00 C ATOM 310 C SER A 23 -0.286 9.090 -8.276 1.00 0.00 C ATOM 311 O SER A 23 -1.371 9.143 -8.870 1.00 0.00 O ATOM 312 CB SER A 23 0.508 7.157 -6.893 1.00 0.00 C ATOM 313 OG SER A 23 -0.269 6.208 -7.594 1.00 0.00 O ATOM 0 H SER A 23 -2.161 7.820 -6.899 1.00 0.00 H new ATOM 0 HA SER A 23 0.356 9.240 -6.270 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.484 7.258 -7.367 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.682 6.812 -5.874 1.00 0.00 H new ATOM 0 HG SER A 23 -0.624 5.547 -6.964 1.00 0.00 H new ATOM 319 N SER A 24 0.872 9.458 -8.823 1.00 0.00 N ATOM 320 CA SER A 24 1.021 10.000 -10.164 1.00 0.00 C ATOM 321 C SER A 24 1.392 8.894 -11.156 1.00 0.00 C ATOM 322 O SER A 24 1.042 9.008 -12.329 1.00 0.00 O ATOM 323 CB SER A 24 2.132 11.054 -10.181 1.00 0.00 C ATOM 324 OG SER A 24 1.907 12.024 -9.174 1.00 0.00 O ATOM 0 H SER A 24 1.759 9.383 -8.325 1.00 0.00 H new ATOM 0 HA SER A 24 0.070 10.447 -10.453 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.099 10.575 -10.024 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.170 11.536 -11.158 1.00 0.00 H new ATOM 0 HG SER A 24 2.625 12.690 -9.195 1.00 0.00 H new ATOM 330 N GLU A 25 2.068 7.828 -10.707 1.00 0.00 N ATOM 331 CA GLU A 25 2.489 6.738 -11.585 1.00 0.00 C ATOM 332 C GLU A 25 1.518 5.553 -11.594 1.00 0.00 C ATOM 333 O GLU A 25 1.423 4.861 -12.607 1.00 0.00 O ATOM 334 CB GLU A 25 3.888 6.267 -11.141 1.00 0.00 C ATOM 335 CG GLU A 25 4.584 5.347 -12.159 1.00 0.00 C ATOM 336 CD GLU A 25 6.108 5.387 -12.016 1.00 0.00 C ATOM 337 OE1 GLU A 25 6.737 6.317 -12.565 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.712 4.474 -11.396 1.00 0.00 O ATOM 0 H GLU A 25 2.335 7.701 -9.731 1.00 0.00 H new ATOM 0 HA GLU A 25 2.505 7.123 -12.605 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.516 7.140 -10.965 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.800 5.741 -10.190 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.233 4.324 -12.023 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.306 5.647 -13.169 1.00 0.00 H new ATOM 345 N PHE A 26 0.780 5.323 -10.499 1.00 0.00 N ATOM 346 CA PHE A 26 -0.150 4.192 -10.396 1.00 0.00 C ATOM 347 C PHE A 26 -1.619 4.620 -10.454 1.00 0.00 C ATOM 348 O PHE A 26 -2.433 3.886 -11.020 1.00 0.00 O ATOM 349 CB PHE A 26 0.186 3.333 -9.170 1.00 0.00 C ATOM 350 CG PHE A 26 1.664 3.004 -9.051 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.174 1.858 -9.684 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.535 3.853 -8.336 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.537 1.545 -9.574 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.901 3.530 -8.213 1.00 0.00 C ATOM 355 CZ PHE A 26 4.401 2.376 -8.843 1.00 0.00 C ATOM 0 H PHE A 26 0.811 5.911 -9.666 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.014 3.566 -11.278 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.136 3.856 -8.270 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.383 2.404 -9.219 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.517 1.218 -10.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.153 4.755 -7.881 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.924 0.659 -10.055 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.560 4.164 -7.639 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.449 2.129 -8.764 1.00 0.00 H new ATOM 365 N GLY A 27 -1.984 5.782 -9.906 1.00 0.00 N ATOM 366 CA GLY A 27 -3.346 6.301 -9.941 1.00 0.00 C ATOM 367 C GLY A 27 -4.001 6.323 -8.573 1.00 0.00 C ATOM 368 O GLY A 27 -3.797 7.265 -7.806 1.00 0.00 O ATOM 0 H GLY A 27 -1.329 6.394 -9.420 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.335 7.311 -10.350 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.946 5.691 -10.616 1.00 0.00 H new ATOM 372 N THR A 28 -4.813 5.314 -8.269 1.00 0.00 N ATOM 373 CA THR A 28 -5.514 5.201 -6.998 1.00 0.00 C ATOM 374 C THR A 28 -5.674 3.724 -6.642 1.00 0.00 C ATOM 375 O THR A 28 -6.290 2.962 -7.396 1.00 0.00 O ATOM 376 CB THR A 28 -6.901 5.881 -7.041 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.938 7.078 -7.800 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.412 6.169 -5.622 1.00 0.00 C ATOM 0 H THR A 28 -5.004 4.543 -8.909 1.00 0.00 H new ATOM 0 HA THR A 28 -4.922 5.712 -6.239 1.00 0.00 H new ATOM 0 HB THR A 28 -7.552 5.166 -7.544 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.845 7.449 -7.782 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.390 6.648 -5.678 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.497 5.234 -5.069 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.713 6.831 -5.111 1.00 0.00 H new ATOM 386 N TYR A 29 -5.162 3.291 -5.491 1.00 0.00 N ATOM 387 CA TYR A 29 -5.278 1.907 -5.043 1.00 0.00 C ATOM 388 C TYR A 29 -5.547 1.874 -3.539 1.00 0.00 C ATOM 389 O TYR A 29 -5.549 2.925 -2.902 1.00 0.00 O ATOM 390 CB TYR A 29 -4.032 1.135 -5.474 1.00 0.00 C ATOM 391 CG TYR A 29 -2.719 1.578 -4.845 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.376 1.235 -3.519 1.00 0.00 C ATOM 393 CD2 TYR A 29 -1.824 2.346 -5.610 1.00 0.00 C ATOM 394 CE1 TYR A 29 -1.115 1.566 -2.999 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.602 2.762 -5.060 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.216 2.332 -3.769 1.00 0.00 C ATOM 397 OH TYR A 29 0.994 2.684 -3.260 1.00 0.00 O ATOM 0 H TYR A 29 -4.654 3.893 -4.842 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.128 1.409 -5.510 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.185 0.081 -5.243 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.937 1.214 -6.557 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.090 0.713 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.078 2.617 -6.624 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.834 1.234 -2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.047 3.414 -5.625 1.00 0.00 H new ATOM 0 HH TYR A 29 1.488 3.209 -3.924 1.00 0.00 H new ATOM 407 N TYR A 30 -5.757 0.694 -2.948 1.00 0.00 N ATOM 408 CA TYR A 30 -6.034 0.565 -1.520 1.00 0.00 C ATOM 409 C TYR A 30 -5.113 -0.473 -0.893 1.00 0.00 C ATOM 410 O TYR A 30 -4.735 -1.451 -1.551 1.00 0.00 O ATOM 411 CB TYR A 30 -7.495 0.157 -1.315 1.00 0.00 C ATOM 412 CG TYR A 30 -8.539 1.039 -1.974 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.886 0.816 -3.319 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.192 2.051 -1.243 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.853 1.616 -3.943 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.143 2.877 -1.871 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.460 2.673 -3.233 1.00 0.00 C ATOM 418 OH TYR A 30 -11.329 3.488 -3.885 1.00 0.00 O ATOM 0 H TYR A 30 -5.739 -0.195 -3.447 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.855 1.526 -1.037 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.622 -0.859 -1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.696 0.131 -0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.405 0.024 -3.874 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.962 2.193 -0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.134 1.423 -4.968 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.629 3.664 -1.314 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.667 4.168 -3.266 1.00 0.00 H new ATOM 428 N VAL A 31 -4.785 -0.306 0.384 1.00 0.00 N ATOM 429 CA VAL A 31 -3.905 -1.216 1.125 1.00 0.00 C ATOM 430 C VAL A 31 -4.621 -1.793 2.344 1.00 0.00 C ATOM 431 O VAL A 31 -5.301 -1.070 3.069 1.00 0.00 O ATOM 432 CB VAL A 31 -2.598 -0.511 1.524 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.626 -1.490 2.205 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.901 0.061 0.283 1.00 0.00 C ATOM 0 H VAL A 31 -5.125 0.475 0.945 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.645 -2.047 0.470 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.860 0.289 2.217 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.711 -0.964 2.476 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.090 -1.898 3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.388 -2.303 1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.977 0.557 0.581 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.671 -0.748 -0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.559 0.781 -0.204 1.00 0.00 H new ATOM 444 N ASP A 32 -4.518 -3.116 2.488 1.00 0.00 N ATOM 445 CA ASP A 32 -5.085 -3.901 3.582 1.00 0.00 C ATOM 446 C ASP A 32 -3.930 -4.114 4.535 1.00 0.00 C ATOM 447 O ASP A 32 -2.915 -4.696 4.141 1.00 0.00 O ATOM 448 CB ASP A 32 -5.577 -5.264 3.079 1.00 0.00 C ATOM 449 CG ASP A 32 -6.280 -6.079 4.156 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.703 -6.280 5.238 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.336 -6.684 3.864 1.00 0.00 O ATOM 0 H ASP A 32 -4.014 -3.693 1.814 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.936 -3.397 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.260 -5.111 2.243 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.728 -5.832 2.698 1.00 0.00 H new ATOM 456 N HIS A 33 -4.031 -3.595 5.749 1.00 0.00 N ATOM 457 CA HIS A 33 -2.987 -3.723 6.743 1.00 0.00 C ATOM 458 C HIS A 33 -3.095 -5.002 7.562 1.00 0.00 C ATOM 459 O HIS A 33 -2.088 -5.390 8.156 1.00 0.00 O ATOM 460 CB HIS A 33 -3.020 -2.500 7.653 1.00 0.00 C ATOM 461 CG HIS A 33 -2.081 -1.430 7.175 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.684 -1.507 7.234 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.454 -0.222 6.670 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.250 -0.325 6.759 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.288 0.454 6.406 1.00 0.00 N ATOM 0 H HIS A 33 -4.845 -3.071 6.070 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.033 -3.782 6.218 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.034 -2.103 7.694 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.752 -2.794 8.668 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.461 0.132 6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.788 -0.041 6.673 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.220 1.391 6.008 1.00 0.00 H new ATOM 473 N THR A 34 -4.257 -5.646 7.624 1.00 0.00 N ATOM 474 CA THR A 34 -4.438 -6.880 8.383 1.00 0.00 C ATOM 475 C THR A 34 -3.840 -8.059 7.619 1.00 0.00 C ATOM 476 O THR A 34 -3.312 -8.995 8.227 1.00 0.00 O ATOM 477 CB THR A 34 -5.938 -7.069 8.662 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.248 -6.330 9.824 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.376 -8.517 8.924 1.00 0.00 C ATOM 0 H THR A 34 -5.101 -5.327 7.149 1.00 0.00 H new ATOM 0 HA THR A 34 -3.915 -6.823 9.337 1.00 0.00 H new ATOM 0 HB THR A 34 -6.459 -6.741 7.763 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.201 -6.428 10.029 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.450 -8.544 9.110 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.142 -9.131 8.054 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.847 -8.905 9.794 1.00 0.00 H new ATOM 487 N ASN A 35 -3.870 -8.002 6.291 1.00 0.00 N ATOM 488 CA ASN A 35 -3.375 -9.023 5.383 1.00 0.00 C ATOM 489 C ASN A 35 -2.120 -8.572 4.649 1.00 0.00 C ATOM 490 O ASN A 35 -1.441 -9.419 4.071 1.00 0.00 O ATOM 491 CB ASN A 35 -4.483 -9.397 4.385 1.00 0.00 C ATOM 492 CG ASN A 35 -5.720 -9.903 5.110 1.00 0.00 C ATOM 493 OD1 ASN A 35 -6.750 -9.093 5.256 1.00 0.00 O flip ATOM 494 ND2 ASN A 35 -5.734 -11.034 5.584 1.00 0.00 N flip ATOM 0 H ASN A 35 -4.261 -7.200 5.797 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.100 -9.899 5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.741 -8.528 3.780 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.118 -10.164 3.702 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.929 -11.648 5.462 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.551 -11.361 6.100 1.00 0.00 H new ATOM 501 N LYS A 36 -1.769 -7.282 4.711 1.00 0.00 N ATOM 502 CA LYS A 36 -0.605 -6.683 4.047 1.00 0.00 C ATOM 503 C LYS A 36 -0.618 -6.988 2.553 1.00 0.00 C ATOM 504 O LYS A 36 0.331 -7.565 2.006 1.00 0.00 O ATOM 505 CB LYS A 36 0.709 -7.059 4.752 1.00 0.00 C ATOM 506 CG LYS A 36 0.878 -6.364 6.107 1.00 0.00 C ATOM 507 CD LYS A 36 1.108 -4.854 5.994 1.00 0.00 C ATOM 508 CE LYS A 36 1.449 -4.185 7.317 1.00 0.00 C ATOM 509 NZ LYS A 36 0.474 -4.421 8.400 1.00 0.00 N ATOM 0 H LYS A 36 -2.308 -6.601 5.245 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.672 -5.599 4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.742 -8.139 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.549 -6.798 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.011 -6.544 6.712 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.719 -6.813 6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.916 -4.671 5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.212 -4.389 5.583 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.427 -4.537 7.645 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.536 -3.111 7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.501 -3.626 9.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.481 -4.501 7.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.714 -5.302 8.898 1.00 0.00 H new ATOM 523 N ARG A 37 -1.710 -6.599 1.892 1.00 0.00 N ATOM 524 CA ARG A 37 -1.921 -6.803 0.459 1.00 0.00 C ATOM 525 C ARG A 37 -2.360 -5.494 -0.188 1.00 0.00 C ATOM 526 O ARG A 37 -2.651 -4.518 0.511 1.00 0.00 O ATOM 527 CB ARG A 37 -2.912 -7.959 0.211 1.00 0.00 C ATOM 528 CG ARG A 37 -2.458 -9.239 0.931 1.00 0.00 C ATOM 529 CD ARG A 37 -3.213 -10.507 0.550 1.00 0.00 C ATOM 530 NE ARG A 37 -2.919 -10.915 -0.824 1.00 0.00 N ATOM 531 CZ ARG A 37 -3.478 -11.936 -1.470 1.00 0.00 C ATOM 532 NH1 ARG A 37 -4.274 -12.792 -0.840 1.00 0.00 N ATOM 533 NH2 ARG A 37 -3.228 -12.066 -2.762 1.00 0.00 N ATOM 0 H ARG A 37 -2.488 -6.123 2.348 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.984 -7.100 -0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.904 -7.673 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.994 -8.149 -0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.398 -9.393 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.558 -9.086 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.944 -11.311 1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.285 -10.340 0.660 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.224 -10.368 -1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.466 -12.673 0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.694 -13.569 -1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.622 -11.395 -3.234 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.641 -12.837 -3.286 1.00 0.00 H new ATOM 547 N ALA A 38 -2.382 -5.474 -1.520 1.00 0.00 N ATOM 548 CA ALA A 38 -2.757 -4.341 -2.349 1.00 0.00 C ATOM 549 C ALA A 38 -3.856 -4.782 -3.328 1.00 0.00 C ATOM 550 O ALA A 38 -3.839 -5.927 -3.788 1.00 0.00 O ATOM 551 CB ALA A 38 -1.484 -3.840 -3.061 1.00 0.00 C ATOM 0 H ALA A 38 -2.125 -6.291 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.166 -3.518 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.732 -2.987 -3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.746 -3.538 -2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.072 -4.640 -3.676 1.00 0.00 H new ATOM 557 N GLN A 39 -4.827 -3.905 -3.607 1.00 0.00 N ATOM 558 CA GLN A 39 -5.941 -4.137 -4.527 1.00 0.00 C ATOM 559 C GLN A 39 -6.421 -2.813 -5.135 1.00 0.00 C ATOM 560 O GLN A 39 -6.217 -1.741 -4.555 1.00 0.00 O ATOM 561 CB GLN A 39 -7.087 -4.872 -3.810 1.00 0.00 C ATOM 562 CG GLN A 39 -7.850 -4.015 -2.788 1.00 0.00 C ATOM 563 CD GLN A 39 -8.811 -4.835 -1.928 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.498 -5.930 -1.463 1.00 0.00 O ATOM 565 NE2 GLN A 39 -9.991 -4.322 -1.646 1.00 0.00 N ATOM 0 H GLN A 39 -4.857 -2.979 -3.180 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.595 -4.772 -5.342 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.791 -5.238 -4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.680 -5.746 -3.301 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.135 -3.506 -2.142 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.410 -3.242 -3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.257 -3.414 -2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.639 -4.832 -1.045 1.00 0.00 H new ATOM 574 N TYR A 40 -7.142 -2.896 -6.255 1.00 0.00 N ATOM 575 CA TYR A 40 -7.688 -1.751 -6.987 1.00 0.00 C ATOM 576 C TYR A 40 -9.214 -1.636 -6.829 1.00 0.00 C ATOM 577 O TYR A 40 -9.894 -1.143 -7.727 1.00 0.00 O ATOM 578 CB TYR A 40 -7.271 -1.838 -8.462 1.00 0.00 C ATOM 579 CG TYR A 40 -5.787 -1.725 -8.748 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.172 -0.459 -8.803 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.046 -2.875 -9.073 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.850 -0.333 -9.263 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.717 -2.758 -9.514 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.131 -1.481 -9.660 1.00 0.00 C ATOM 585 OH TYR A 40 -1.889 -1.344 -10.194 1.00 0.00 O ATOM 0 H TYR A 40 -7.369 -3.790 -6.691 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.273 -0.839 -6.559 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.625 -2.788 -8.862 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.786 -1.049 -9.010 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.719 0.418 -8.490 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.500 -3.851 -8.983 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.385 0.641 -9.313 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.144 -3.644 -9.741 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.215 -1.497 -9.499 1.00 0.00 H new ATOM 595 N ARG A 41 -9.793 -2.152 -5.738 1.00 0.00 N ATOM 596 CA ARG A 41 -11.242 -2.071 -5.490 1.00 0.00 C ATOM 597 C ARG A 41 -11.504 -1.777 -4.022 1.00 0.00 C ATOM 598 O ARG A 41 -10.624 -2.063 -3.218 1.00 0.00 O ATOM 599 CB ARG A 41 -11.990 -3.325 -5.977 1.00 0.00 C ATOM 600 CG ARG A 41 -11.561 -4.694 -5.415 1.00 0.00 C ATOM 601 CD ARG A 41 -10.287 -5.236 -6.074 1.00 0.00 C ATOM 602 NE ARG A 41 -10.068 -6.664 -5.786 1.00 0.00 N ATOM 603 CZ ARG A 41 -10.250 -7.692 -6.625 1.00 0.00 C ATOM 604 NH1 ARG A 41 -10.765 -7.515 -7.837 1.00 0.00 N ATOM 605 NH2 ARG A 41 -9.904 -8.912 -6.238 1.00 0.00 N ATOM 0 H ARG A 41 -9.275 -2.636 -5.004 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.640 -1.244 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.048 -3.190 -5.752 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.898 -3.367 -7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.399 -4.606 -4.341 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.371 -5.410 -5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.350 -5.091 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.429 -4.662 -5.725 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.743 -6.895 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.031 -6.580 -8.146 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.894 -8.314 -8.458 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.505 -9.059 -5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.037 -9.704 -6.867 1.00 0.00 H new ATOM 619 N HIS A 42 -12.691 -1.273 -3.668 1.00 0.00 N ATOM 620 CA HIS A 42 -13.062 -0.938 -2.286 1.00 0.00 C ATOM 621 C HIS A 42 -12.991 -2.190 -1.390 1.00 0.00 C ATOM 622 O HIS A 42 -13.199 -3.300 -1.904 1.00 0.00 O ATOM 623 CB HIS A 42 -14.454 -0.272 -2.253 1.00 0.00 C ATOM 624 CG HIS A 42 -14.526 0.989 -1.424 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.300 1.168 -0.275 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.875 2.156 -1.708 1.00 0.00 C ATOM 627 CE1 HIS A 42 -15.081 2.435 0.117 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.234 3.052 -0.723 1.00 0.00 N ATOM 0 H HIS A 42 -13.433 -1.083 -4.342 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.348 -0.218 -1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.755 -0.038 -3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.177 -0.989 -1.864 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.211 2.340 -2.539 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.525 2.894 0.988 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.912 4.017 -0.646 1.00 0.00 H new ATOM 636 N PRO A 43 -12.760 -2.062 -0.072 1.00 0.00 N ATOM 637 CA PRO A 43 -12.647 -3.193 0.842 1.00 0.00 C ATOM 638 C PRO A 43 -13.987 -3.748 1.335 1.00 0.00 C ATOM 639 O PRO A 43 -14.418 -3.437 2.448 1.00 0.00 O ATOM 640 CB PRO A 43 -11.764 -2.661 1.966 1.00 0.00 C ATOM 641 CG PRO A 43 -12.079 -1.181 2.057 1.00 0.00 C ATOM 642 CD PRO A 43 -12.493 -0.811 0.635 1.00 0.00 C ATOM 0 HA PRO A 43 -12.220 -4.065 0.347 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.978 -3.167 2.907 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.709 -2.826 1.748 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.879 -0.985 2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.212 -0.607 2.384 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.379 -0.177 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.703 -0.248 0.138 1.00 0.00 H new ATOM 871 N LEU B 14 13.237 4.867 -4.840 1.00 0.00 N ATOM 872 CA LEU B 14 12.657 3.530 -4.988 1.00 0.00 C ATOM 873 C LEU B 14 12.673 2.991 -6.422 1.00 0.00 C ATOM 874 O LEU B 14 12.645 3.785 -7.363 1.00 0.00 O ATOM 875 CB LEU B 14 11.222 3.546 -4.443 1.00 0.00 C ATOM 876 CG LEU B 14 11.178 3.635 -2.908 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.737 3.895 -2.471 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.719 2.353 -2.260 1.00 0.00 C ATOM 0 HA LEU B 14 13.287 2.849 -4.416 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.684 4.393 -4.869 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.703 2.644 -4.767 1.00 0.00 H new ATOM 0 HG LEU B 14 11.816 4.455 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.693 3.960 -1.384 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.389 4.832 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.100 3.078 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.675 2.447 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU B 14 11.114 1.503 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.753 2.198 -2.569 1.00 0.00 H new ATOM 890 N PRO B 15 12.694 1.654 -6.592 1.00 0.00 N ATOM 891 CA PRO B 15 12.707 1.042 -7.913 1.00 0.00 C ATOM 892 C PRO B 15 11.373 1.251 -8.652 1.00 0.00 C ATOM 893 O PRO B 15 10.344 1.500 -8.011 1.00 0.00 O ATOM 894 CB PRO B 15 13.007 -0.443 -7.692 1.00 0.00 C ATOM 895 CG PRO B 15 12.568 -0.705 -6.259 1.00 0.00 C ATOM 896 CD PRO B 15 12.734 0.632 -5.550 1.00 0.00 C ATOM 0 HA PRO B 15 13.463 1.502 -8.549 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.459 -1.069 -8.397 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.066 -0.660 -7.830 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.534 -1.048 -6.219 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.179 -1.478 -5.793 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.938 0.788 -4.822 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.677 0.669 -5.005 1.00 0.00 H new ATOM 904 N PRO B 16 11.370 1.105 -9.990 1.00 0.00 N ATOM 905 CA PRO B 16 10.188 1.277 -10.820 1.00 0.00 C ATOM 906 C PRO B 16 9.193 0.146 -10.545 1.00 0.00 C ATOM 907 O PRO B 16 9.344 -0.969 -11.054 1.00 0.00 O ATOM 908 CB PRO B 16 10.705 1.307 -12.262 1.00 0.00 C ATOM 909 CG PRO B 16 11.980 0.464 -12.205 1.00 0.00 C ATOM 910 CD PRO B 16 12.529 0.804 -10.823 1.00 0.00 C ATOM 0 HA PRO B 16 9.639 2.195 -10.611 1.00 0.00 H new ATOM 0 HB2 PRO B 16 9.978 0.888 -12.957 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.912 2.325 -12.593 1.00 0.00 H new ATOM 0 HG2 PRO B 16 11.769 -0.600 -12.309 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.679 0.729 -12.998 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.097 -0.031 -10.413 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.206 1.657 -10.872 1.00 0.00 H new ATOM 918 N GLY B 17 8.190 0.434 -9.720 1.00 0.00 N ATOM 919 CA GLY B 17 7.137 -0.485 -9.311 1.00 0.00 C ATOM 920 C GLY B 17 6.923 -0.483 -7.796 1.00 0.00 C ATOM 921 O GLY B 17 6.052 -1.206 -7.299 1.00 0.00 O ATOM 0 H GLY B 17 8.086 1.358 -9.300 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.206 -0.212 -9.808 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.390 -1.493 -9.639 1.00 0.00 H new ATOM 925 N TRP B 18 7.704 0.293 -7.040 1.00 0.00 N ATOM 926 CA TRP B 18 7.570 0.396 -5.597 1.00 0.00 C ATOM 927 C TRP B 18 7.207 1.821 -5.223 1.00 0.00 C ATOM 928 O TRP B 18 7.569 2.780 -5.903 1.00 0.00 O ATOM 929 CB TRP B 18 8.868 -0.013 -4.915 1.00 0.00 C ATOM 930 CG TRP B 18 8.977 -1.473 -4.639 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.468 -2.380 -5.506 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.607 -2.217 -3.436 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.503 -3.610 -4.898 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.982 -3.577 -3.624 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.997 -1.893 -2.202 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.795 -4.549 -2.628 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.847 -2.838 -1.170 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.255 -4.168 -1.386 1.00 0.00 C ATOM 0 H TRP B 18 8.453 0.870 -7.423 1.00 0.00 H new ATOM 0 HA TRP B 18 6.779 -0.276 -5.262 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.706 0.291 -5.542 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.959 0.531 -3.975 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.784 -2.172 -6.518 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.873 -4.452 -5.339 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.634 -0.888 -2.046 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.063 -5.579 -2.814 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.423 -2.546 -0.221 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.153 -4.898 -0.596 1.00 0.00 H new ATOM 949 N GLU B 19 6.541 1.955 -4.081 1.00 0.00 N ATOM 950 CA GLU B 19 6.104 3.235 -3.549 1.00 0.00 C ATOM 951 C GLU B 19 6.237 3.230 -2.023 1.00 0.00 C ATOM 952 O GLU B 19 6.489 2.180 -1.414 1.00 0.00 O ATOM 953 CB GLU B 19 4.662 3.432 -4.042 1.00 0.00 C ATOM 954 CG GLU B 19 3.997 4.782 -3.761 1.00 0.00 C ATOM 955 CD GLU B 19 4.869 5.939 -4.242 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.710 6.407 -3.439 1.00 0.00 O ATOM 957 OE2 GLU B 19 4.808 6.303 -5.437 1.00 0.00 O ATOM 0 H GLU B 19 6.287 1.162 -3.491 1.00 0.00 H new ATOM 0 HA GLU B 19 6.714 4.071 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.650 3.269 -5.120 1.00 0.00 H new ATOM 0 HB3 GLU B 19 4.044 2.653 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU B 19 3.028 4.823 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.812 4.883 -2.692 1.00 0.00 H new ATOM 964 N ARG B 20 6.101 4.408 -1.416 1.00 0.00 N ATOM 965 CA ARG B 20 6.161 4.684 0.009 1.00 0.00 C ATOM 966 C ARG B 20 4.930 5.523 0.310 1.00 0.00 C ATOM 967 O ARG B 20 4.709 6.540 -0.341 1.00 0.00 O ATOM 968 CB ARG B 20 7.433 5.466 0.351 1.00 0.00 C ATOM 969 CG ARG B 20 7.538 5.781 1.855 1.00 0.00 C ATOM 970 CD ARG B 20 8.581 6.876 2.096 1.00 0.00 C ATOM 971 NE ARG B 20 8.067 8.191 1.671 1.00 0.00 N ATOM 972 CZ ARG B 20 7.365 9.093 2.373 1.00 0.00 C ATOM 973 NH1 ARG B 20 7.189 8.971 3.685 1.00 0.00 N ATOM 974 NH2 ARG B 20 6.849 10.137 1.740 1.00 0.00 N ATOM 0 H ARG B 20 5.933 5.257 -1.955 1.00 0.00 H new ATOM 0 HA ARG B 20 6.183 3.767 0.597 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.305 4.891 0.041 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.448 6.397 -0.215 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.568 6.103 2.235 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.813 4.880 2.404 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.844 6.908 3.153 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.493 6.643 1.547 1.00 0.00 H new ATOM 0 HE ARG B 20 8.275 8.452 0.707 1.00 0.00 H new ATOM 0 HH11 ARG B 20 7.592 8.177 4.182 1.00 0.00 H new ATOM 0 HH12 ARG B 20 6.651 9.672 4.195 1.00 0.00 H new ATOM 0 HH21 ARG B 20 6.989 10.244 0.735 1.00 0.00 H new ATOM 0 HH22 ARG B 20 6.312 10.833 2.258 1.00 0.00 H new ATOM 988 N VAL B 21 4.124 5.089 1.263 1.00 0.00 N ATOM 989 CA VAL B 21 2.909 5.772 1.677 1.00 0.00 C ATOM 990 C VAL B 21 3.187 6.336 3.061 1.00 0.00 C ATOM 991 O VAL B 21 3.897 5.708 3.853 1.00 0.00 O ATOM 992 CB VAL B 21 1.750 4.761 1.678 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.465 5.290 2.329 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.444 4.325 0.238 1.00 0.00 C ATOM 0 H VAL B 21 4.300 4.230 1.784 1.00 0.00 H new ATOM 0 HA VAL B 21 2.625 6.582 1.006 1.00 0.00 H new ATOM 0 HB VAL B 21 2.083 3.917 2.282 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.306 4.520 2.291 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.665 5.553 3.368 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.122 6.174 1.791 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.622 3.609 0.242 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.163 5.196 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.329 3.860 -0.197 1.00 0.00 H new ATOM 1004 N GLU B 22 2.613 7.497 3.356 1.00 0.00 N ATOM 1005 CA GLU B 22 2.754 8.183 4.625 1.00 0.00 C ATOM 1006 C GLU B 22 1.357 8.434 5.192 1.00 0.00 C ATOM 1007 O GLU B 22 0.425 8.778 4.461 1.00 0.00 O ATOM 1008 CB GLU B 22 3.614 9.432 4.444 1.00 0.00 C ATOM 1009 CG GLU B 22 3.087 10.474 3.446 1.00 0.00 C ATOM 1010 CD GLU B 22 4.036 11.666 3.434 1.00 0.00 C ATOM 1011 OE1 GLU B 22 4.120 12.344 4.483 1.00 0.00 O ATOM 1012 OE2 GLU B 22 4.795 11.834 2.452 1.00 0.00 O ATOM 0 H GLU B 22 2.019 7.998 2.695 1.00 0.00 H new ATOM 0 HA GLU B 22 3.285 7.581 5.363 1.00 0.00 H new ATOM 0 HB2 GLU B 22 3.729 9.914 5.415 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.608 9.121 4.123 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.015 10.039 2.449 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.084 10.793 3.728 1.00 0.00 H new ATOM 1019 N SER B 23 1.197 8.243 6.495 1.00 0.00 N ATOM 1020 CA SER B 23 -0.046 8.388 7.244 1.00 0.00 C ATOM 1021 C SER B 23 0.221 8.706 8.716 1.00 0.00 C ATOM 1022 O SER B 23 1.374 8.752 9.143 1.00 0.00 O ATOM 1023 CB SER B 23 -0.757 7.025 7.157 1.00 0.00 C ATOM 1024 OG SER B 23 0.120 5.998 7.590 1.00 0.00 O ATOM 0 H SER B 23 1.976 7.967 7.093 1.00 0.00 H new ATOM 0 HA SER B 23 -0.640 9.204 6.832 1.00 0.00 H new ATOM 0 HB2 SER B 23 -1.655 7.033 7.774 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.076 6.836 6.132 1.00 0.00 H new ATOM 0 HG SER B 23 0.132 5.277 6.927 1.00 0.00 H new ATOM 1030 N SER B 24 -0.841 8.908 9.490 1.00 0.00 N ATOM 1031 CA SER B 24 -0.778 9.147 10.926 1.00 0.00 C ATOM 1032 C SER B 24 -1.243 7.857 11.608 1.00 0.00 C ATOM 1033 O SER B 24 -0.727 7.487 12.659 1.00 0.00 O ATOM 1034 CB SER B 24 -1.694 10.297 11.332 1.00 0.00 C ATOM 1035 OG SER B 24 -1.294 11.501 10.706 1.00 0.00 O ATOM 0 H SER B 24 -1.794 8.910 9.125 1.00 0.00 H new ATOM 0 HA SER B 24 0.236 9.417 11.219 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.723 10.063 11.058 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.673 10.420 12.415 1.00 0.00 H new ATOM 0 HG SER B 24 -1.895 12.226 10.978 1.00 0.00 H new ATOM 1041 N GLU B 25 -2.182 7.150 10.972 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.761 5.901 11.428 1.00 0.00 C ATOM 1043 C GLU B 25 -1.700 4.789 11.471 1.00 0.00 C ATOM 1044 O GLU B 25 -1.693 3.958 12.387 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.871 5.545 10.419 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.868 4.490 10.902 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.785 5.032 11.995 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -6.592 5.953 11.719 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.695 4.537 13.141 1.00 0.00 O ATOM 0 H GLU B 25 -2.573 7.456 10.081 1.00 0.00 H new ATOM 0 HA GLU B 25 -3.158 6.001 12.438 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.419 6.453 10.169 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.406 5.190 9.500 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.470 4.147 10.060 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.325 3.624 11.280 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.758 4.803 10.516 1.00 0.00 N ATOM 1057 CA PHE B 26 0.299 3.801 10.402 1.00 0.00 C ATOM 1058 C PHE B 26 1.699 4.400 10.481 1.00 0.00 C ATOM 1059 O PHE B 26 2.576 3.773 11.077 1.00 0.00 O ATOM 1060 CB PHE B 26 0.088 2.971 9.124 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.373 2.660 8.842 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.082 1.795 9.694 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.059 3.339 7.817 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.456 1.573 9.499 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.438 3.148 7.646 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.134 2.254 8.473 1.00 0.00 C ATOM 0 H PHE B 26 -0.713 5.522 9.794 1.00 0.00 H new ATOM 0 HA PHE B 26 0.228 3.138 11.264 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.507 3.511 8.275 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.641 2.036 9.211 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.568 1.298 10.503 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.522 4.008 7.161 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.989 0.882 10.135 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -3.965 3.691 6.875 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.191 2.089 8.322 1.00 0.00 H new ATOM 1076 N GLY B 27 1.932 5.594 9.939 1.00 0.00 N ATOM 1077 CA GLY B 27 3.226 6.257 9.963 1.00 0.00 C ATOM 1078 C GLY B 27 3.758 6.246 8.546 1.00 0.00 C ATOM 1079 O GLY B 27 3.327 7.033 7.714 1.00 0.00 O ATOM 0 H GLY B 27 1.210 6.135 9.463 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.129 7.279 10.330 1.00 0.00 H new ATOM 0 HA3 GLY B 27 3.911 5.741 10.636 1.00 0.00 H new ATOM 1083 N THR B 28 4.664 5.343 8.203 1.00 0.00 N ATOM 1084 CA THR B 28 5.218 5.260 6.857 1.00 0.00 C ATOM 1085 C THR B 28 5.529 3.800 6.542 1.00 0.00 C ATOM 1086 O THR B 28 6.193 3.114 7.325 1.00 0.00 O ATOM 1087 CB THR B 28 6.421 6.212 6.731 1.00 0.00 C ATOM 1088 OG1 THR B 28 5.959 7.552 6.777 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.198 6.051 5.423 1.00 0.00 C ATOM 0 H THR B 28 5.037 4.647 8.848 1.00 0.00 H new ATOM 0 HA THR B 28 4.502 5.593 6.106 1.00 0.00 H new ATOM 0 HB THR B 28 7.089 5.966 7.556 1.00 0.00 H new ATOM 0 HG1 THR B 28 4.994 7.560 6.949 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.031 6.754 5.406 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.581 5.033 5.350 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.537 6.251 4.580 1.00 0.00 H new ATOM 1097 N TYR B 29 5.017 3.320 5.406 1.00 0.00 N ATOM 1098 CA TYR B 29 5.211 1.944 4.947 1.00 0.00 C ATOM 1099 C TYR B 29 5.384 1.883 3.424 1.00 0.00 C ATOM 1100 O TYR B 29 5.164 2.881 2.735 1.00 0.00 O ATOM 1101 CB TYR B 29 4.057 1.076 5.452 1.00 0.00 C ATOM 1102 CG TYR B 29 2.697 1.426 4.891 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.265 0.849 3.683 1.00 0.00 C ATOM 1104 CD2 TYR B 29 1.871 2.336 5.577 1.00 0.00 C ATOM 1105 CE1 TYR B 29 1.004 1.174 3.164 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.603 2.657 5.066 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.160 2.062 3.865 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.094 2.314 3.416 1.00 0.00 O ATOM 0 H TYR B 29 4.450 3.883 4.772 1.00 0.00 H new ATOM 0 HA TYR B 29 6.136 1.546 5.364 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.274 0.035 5.213 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.015 1.151 6.539 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.904 0.156 3.156 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.212 2.788 6.497 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.678 0.745 2.228 1.00 0.00 H new ATOM 0 HE2 TYR B 29 -0.031 3.357 5.590 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.733 2.203 4.151 1.00 0.00 H new ATOM 1118 N TYR B 30 5.693 0.706 2.865 1.00 0.00 N ATOM 1119 CA TYR B 30 5.936 0.515 1.441 1.00 0.00 C ATOM 1120 C TYR B 30 5.008 -0.526 0.812 1.00 0.00 C ATOM 1121 O TYR B 30 4.669 -1.521 1.462 1.00 0.00 O ATOM 1122 CB TYR B 30 7.391 0.058 1.318 1.00 0.00 C ATOM 1123 CG TYR B 30 8.397 0.940 2.043 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.863 2.140 1.472 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.850 0.560 3.318 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.828 2.917 2.137 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.801 1.338 3.997 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.311 2.509 3.400 1.00 0.00 C ATOM 1129 OH TYR B 30 11.312 3.187 4.025 1.00 0.00 O ATOM 0 H TYR B 30 5.781 -0.154 3.407 1.00 0.00 H new ATOM 0 HA TYR B 30 5.741 1.446 0.908 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.473 -0.958 1.705 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.657 0.019 0.262 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.477 2.466 0.517 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.464 -0.337 3.779 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.199 3.824 1.683 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.142 1.039 4.977 1.00 0.00 H new ATOM 0 HH TYR B 30 11.510 2.760 4.884 1.00 0.00 H new ATOM 1139 N VAL B 31 4.662 -0.342 -0.466 1.00 0.00 N ATOM 1140 CA VAL B 31 3.799 -1.232 -1.247 1.00 0.00 C ATOM 1141 C VAL B 31 4.530 -1.619 -2.530 1.00 0.00 C ATOM 1142 O VAL B 31 5.263 -0.824 -3.119 1.00 0.00 O ATOM 1143 CB VAL B 31 2.415 -0.601 -1.516 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.545 -1.393 -2.509 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.611 -0.494 -0.216 1.00 0.00 C ATOM 0 H VAL B 31 4.988 0.461 -1.004 1.00 0.00 H new ATOM 0 HA VAL B 31 3.595 -2.137 -0.675 1.00 0.00 H new ATOM 0 HB VAL B 31 2.637 0.375 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.591 -0.884 -2.643 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.058 -1.461 -3.468 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.370 -2.396 -2.120 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.639 -0.047 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.470 -1.488 0.207 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.152 0.130 0.496 1.00 0.00 H new ATOM 1155 N ASP B 32 4.372 -2.891 -2.885 1.00 0.00 N ATOM 1156 CA ASP B 32 4.926 -3.569 -4.046 1.00 0.00 C ATOM 1157 C ASP B 32 3.806 -3.827 -5.028 1.00 0.00 C ATOM 1158 O ASP B 32 2.880 -4.572 -4.702 1.00 0.00 O ATOM 1159 CB ASP B 32 5.499 -4.907 -3.573 1.00 0.00 C ATOM 1160 CG ASP B 32 6.177 -5.734 -4.648 1.00 0.00 C ATOM 1161 OD1 ASP B 32 5.907 -5.546 -5.847 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.945 -6.646 -4.269 1.00 0.00 O ATOM 0 H ASP B 32 3.806 -3.523 -2.319 1.00 0.00 H new ATOM 0 HA ASP B 32 5.702 -2.968 -4.521 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.218 -4.715 -2.777 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.692 -5.497 -3.138 1.00 0.00 H new ATOM 1167 N HIS B 33 3.858 -3.220 -6.205 1.00 0.00 N ATOM 1168 CA HIS B 33 2.832 -3.424 -7.212 1.00 0.00 C ATOM 1169 C HIS B 33 2.968 -4.752 -7.950 1.00 0.00 C ATOM 1170 O HIS B 33 1.959 -5.315 -8.381 1.00 0.00 O ATOM 1171 CB HIS B 33 2.890 -2.277 -8.211 1.00 0.00 C ATOM 1172 CG HIS B 33 1.872 -1.247 -7.854 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.543 -1.278 -8.268 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.068 -0.209 -6.999 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.034 -0.210 -7.692 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.856 0.434 -6.917 1.00 0.00 N ATOM 0 H HIS B 33 4.602 -2.581 -6.485 1.00 0.00 H new ATOM 0 HA HIS B 33 1.871 -3.451 -6.698 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.886 -1.833 -8.212 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.706 -2.650 -9.219 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.984 0.055 -6.491 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.063 0.088 -7.831 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.663 1.265 -6.358 1.00 0.00 H new ATOM 1184 N THR B 34 4.183 -5.261 -8.104 1.00 0.00 N ATOM 1185 CA THR B 34 4.473 -6.508 -8.791 1.00 0.00 C ATOM 1186 C THR B 34 3.919 -7.700 -8.009 1.00 0.00 C ATOM 1187 O THR B 34 3.362 -8.623 -8.604 1.00 0.00 O ATOM 1188 CB THR B 34 5.995 -6.600 -8.996 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.450 -5.484 -9.737 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.402 -7.865 -9.739 1.00 0.00 C ATOM 0 H THR B 34 5.019 -4.801 -7.742 1.00 0.00 H new ATOM 0 HA THR B 34 3.984 -6.530 -9.765 1.00 0.00 H new ATOM 0 HB THR B 34 6.447 -6.620 -8.004 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.420 -5.548 -9.862 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.485 -7.884 -9.859 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.085 -8.739 -9.170 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.928 -7.879 -10.720 1.00 0.00 H new ATOM 1198 N ASN B 35 4.013 -7.673 -6.676 1.00 0.00 N ATOM 1199 CA ASN B 35 3.541 -8.764 -5.818 1.00 0.00 C ATOM 1200 C ASN B 35 2.255 -8.404 -5.069 1.00 0.00 C ATOM 1201 O ASN B 35 1.643 -9.260 -4.434 1.00 0.00 O ATOM 1202 CB ASN B 35 4.649 -9.151 -4.824 1.00 0.00 C ATOM 1203 CG ASN B 35 5.855 -9.809 -5.479 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.831 -10.997 -5.795 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.933 -9.080 -5.694 1.00 0.00 N ATOM 0 H ASN B 35 4.419 -6.892 -6.161 1.00 0.00 H new ATOM 0 HA ASN B 35 3.305 -9.613 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.977 -8.257 -4.293 1.00 0.00 H new ATOM 0 HB3 ASN B 35 4.235 -9.830 -4.079 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.756 -9.501 -6.126 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.944 -8.095 -5.429 1.00 0.00 H new ATOM 1212 N LYS B 36 1.807 -7.149 -5.163 1.00 0.00 N ATOM 1213 CA LYS B 36 0.626 -6.609 -4.492 1.00 0.00 C ATOM 1214 C LYS B 36 0.674 -6.909 -2.989 1.00 0.00 C ATOM 1215 O LYS B 36 -0.285 -7.448 -2.423 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.684 -7.016 -5.197 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.890 -6.353 -6.566 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.178 -4.851 -6.521 1.00 0.00 C ATOM 1219 CE LYS B 36 -0.956 -4.158 -7.871 1.00 0.00 C ATOM 1220 NZ LYS B 36 -1.257 -5.012 -9.038 1.00 0.00 N ATOM 0 H LYS B 36 2.281 -6.451 -5.736 1.00 0.00 H new ATOM 0 HA LYS B 36 0.639 -5.522 -4.576 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.695 -8.099 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.525 -6.762 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS B 36 0.002 -6.519 -7.171 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.716 -6.851 -7.073 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.209 -4.694 -6.203 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.538 -4.386 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.579 -3.265 -7.917 1.00 0.00 H new ATOM 0 HE3 LYS B 36 0.081 -3.827 -7.933 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -1.266 -4.431 -9.900 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -0.529 -5.750 -9.125 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -2.188 -5.457 -8.911 1.00 0.00 H new ATOM 1234 N ARG B 37 1.785 -6.542 -2.336 1.00 0.00 N ATOM 1235 CA ARG B 37 2.021 -6.746 -0.900 1.00 0.00 C ATOM 1236 C ARG B 37 2.398 -5.428 -0.244 1.00 0.00 C ATOM 1237 O ARG B 37 2.758 -4.469 -0.935 1.00 0.00 O ATOM 1238 CB ARG B 37 3.164 -7.749 -0.648 1.00 0.00 C ATOM 1239 CG ARG B 37 2.966 -9.089 -1.353 1.00 0.00 C ATOM 1240 CD ARG B 37 4.107 -10.067 -1.073 1.00 0.00 C ATOM 1241 NE ARG B 37 3.849 -10.928 0.092 1.00 0.00 N ATOM 1242 CZ ARG B 37 4.374 -12.154 0.216 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.370 -12.530 -0.571 1.00 0.00 N ATOM 1244 NH2 ARG B 37 3.885 -13.011 1.102 1.00 0.00 N ATOM 0 H ARG B 37 2.566 -6.082 -2.805 1.00 0.00 H new ATOM 0 HA ARG B 37 1.099 -7.141 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.104 -7.308 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.255 -7.922 0.424 1.00 0.00 H new ATOM 0 HG2 ARG B 37 2.024 -9.531 -1.029 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.888 -8.923 -2.428 1.00 0.00 H new ATOM 0 HD2 ARG B 37 4.268 -10.692 -1.952 1.00 0.00 H new ATOM 0 HD3 ARG B 37 5.027 -9.507 -0.908 1.00 0.00 H new ATOM 0 HE ARG B 37 3.246 -10.577 0.836 1.00 0.00 H new ATOM 0 HH11 ARG B 37 5.737 -11.886 -1.272 1.00 0.00 H new ATOM 0 HH12 ARG B 37 5.770 -13.464 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG B 37 3.102 -12.739 1.697 1.00 0.00 H new ATOM 0 HH22 ARG B 37 4.292 -13.942 1.189 1.00 0.00 H new ATOM 1258 N ALA B 38 2.372 -5.390 1.084 1.00 0.00 N ATOM 1259 CA ALA B 38 2.717 -4.236 1.900 1.00 0.00 C ATOM 1260 C ALA B 38 3.761 -4.687 2.929 1.00 0.00 C ATOM 1261 O ALA B 38 3.661 -5.797 3.449 1.00 0.00 O ATOM 1262 CB ALA B 38 1.445 -3.700 2.573 1.00 0.00 C ATOM 0 H ALA B 38 2.098 -6.198 1.643 1.00 0.00 H new ATOM 0 HA ALA B 38 3.138 -3.429 1.300 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.695 -2.835 3.187 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.725 -3.407 1.809 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.011 -4.477 3.202 1.00 0.00 H new ATOM 1268 N GLN B 39 4.766 -3.861 3.219 1.00 0.00 N ATOM 1269 CA GLN B 39 5.822 -4.145 4.196 1.00 0.00 C ATOM 1270 C GLN B 39 6.251 -2.829 4.854 1.00 0.00 C ATOM 1271 O GLN B 39 5.838 -1.761 4.394 1.00 0.00 O ATOM 1272 CB GLN B 39 7.000 -4.904 3.546 1.00 0.00 C ATOM 1273 CG GLN B 39 7.752 -4.141 2.445 1.00 0.00 C ATOM 1274 CD GLN B 39 8.933 -4.951 1.898 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.806 -6.109 1.504 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.115 -4.373 1.829 1.00 0.00 N ATOM 0 H GLN B 39 4.873 -2.951 2.770 1.00 0.00 H new ATOM 0 HA GLN B 39 5.441 -4.808 4.973 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.711 -5.174 4.327 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.621 -5.835 3.125 1.00 0.00 H new ATOM 0 HG2 GLN B 39 7.065 -3.905 1.632 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.114 -3.193 2.842 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.233 -3.413 2.153 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.912 -4.886 1.452 1.00 0.00 H new ATOM 1285 N TYR B 40 7.085 -2.876 5.897 1.00 0.00 N ATOM 1286 CA TYR B 40 7.557 -1.672 6.591 1.00 0.00 C ATOM 1287 C TYR B 40 9.061 -1.436 6.397 1.00 0.00 C ATOM 1288 O TYR B 40 9.581 -0.452 6.919 1.00 0.00 O ATOM 1289 CB TYR B 40 7.202 -1.730 8.082 1.00 0.00 C ATOM 1290 CG TYR B 40 5.732 -1.904 8.417 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.884 -0.782 8.467 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.227 -3.176 8.747 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.547 -0.924 8.874 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.896 -3.322 9.170 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.059 -2.188 9.254 1.00 0.00 C ATOM 1296 OH TYR B 40 1.793 -2.306 9.732 1.00 0.00 O ATOM 0 H TYR B 40 7.451 -3.746 6.284 1.00 0.00 H new ATOM 0 HA TYR B 40 7.042 -0.823 6.142 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.756 -2.553 8.534 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.554 -0.812 8.553 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.262 0.191 8.192 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.866 -4.043 8.674 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.894 -0.064 8.895 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.514 -4.298 9.430 1.00 0.00 H new ATOM 0 HH TYR B 40 1.226 -1.615 9.331 1.00 0.00 H new ATOM 1306 N ARG B 41 9.772 -2.325 5.689 1.00 0.00 N ATOM 1307 CA ARG B 41 11.210 -2.199 5.422 1.00 0.00 C ATOM 1308 C ARG B 41 11.421 -1.783 3.965 1.00 0.00 C ATOM 1309 O ARG B 41 10.504 -1.958 3.156 1.00 0.00 O ATOM 1310 CB ARG B 41 11.980 -3.475 5.815 1.00 0.00 C ATOM 1311 CG ARG B 41 11.713 -4.742 4.985 1.00 0.00 C ATOM 1312 CD ARG B 41 10.574 -5.616 5.510 1.00 0.00 C ATOM 1313 NE ARG B 41 10.466 -6.873 4.741 1.00 0.00 N ATOM 1314 CZ ARG B 41 10.548 -8.123 5.225 1.00 0.00 C ATOM 1315 NH1 ARG B 41 10.873 -8.370 6.492 1.00 0.00 N ATOM 1316 NH2 ARG B 41 10.272 -9.156 4.442 1.00 0.00 N ATOM 0 H ARG B 41 9.358 -3.163 5.281 1.00 0.00 H new ATOM 0 HA ARG B 41 11.628 -1.414 6.052 1.00 0.00 H new ATOM 0 HB2 ARG B 41 13.046 -3.255 5.762 1.00 0.00 H new ATOM 0 HB3 ARG B 41 11.752 -3.700 6.857 1.00 0.00 H new ATOM 0 HG2 ARG B 41 11.486 -4.448 3.960 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.625 -5.338 4.951 1.00 0.00 H new ATOM 0 HD2 ARG B 41 10.743 -5.844 6.562 1.00 0.00 H new ATOM 0 HD3 ARG B 41 9.634 -5.068 5.449 1.00 0.00 H new ATOM 0 HE ARG B 41 10.313 -6.782 3.737 1.00 0.00 H new ATOM 0 HH11 ARG B 41 11.069 -7.597 7.128 1.00 0.00 H new ATOM 0 HH12 ARG B 41 10.926 -9.332 6.827 1.00 0.00 H new ATOM 0 HH21 ARG B 41 9.997 -9.002 3.472 1.00 0.00 H new ATOM 0 HH22 ARG B 41 10.334 -10.105 4.809 1.00 0.00 H new ATOM 1330 N HIS B 42 12.589 -1.247 3.620 1.00 0.00 N ATOM 1331 CA HIS B 42 12.894 -0.796 2.261 1.00 0.00 C ATOM 1332 C HIS B 42 13.071 -2.004 1.337 1.00 0.00 C ATOM 1333 O HIS B 42 13.630 -3.005 1.787 1.00 0.00 O ATOM 1334 CB HIS B 42 14.165 0.062 2.292 1.00 0.00 C ATOM 1335 CG HIS B 42 14.218 1.171 1.278 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.274 1.417 0.408 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.326 2.201 1.204 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.985 2.589 -0.181 1.00 0.00 C ATOM 1339 NE2 HIS B 42 13.823 3.088 0.277 1.00 0.00 N ATOM 0 H HIS B 42 13.356 -1.112 4.278 1.00 0.00 H new ATOM 0 HA HIS B 42 12.071 -0.195 1.875 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.266 0.497 3.287 1.00 0.00 H new ATOM 0 HB3 HIS B 42 15.026 -0.589 2.140 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.408 2.301 1.764 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.604 3.068 -0.925 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.389 3.965 -0.011 1.00 0.00 H new ATOM 1347 N PRO B 43 12.645 -1.944 0.066 1.00 0.00 N ATOM 1348 CA PRO B 43 12.769 -3.067 -0.856 1.00 0.00 C ATOM 1349 C PRO B 43 14.203 -3.344 -1.317 1.00 0.00 C ATOM 1350 O PRO B 43 14.998 -2.426 -1.535 1.00 0.00 O ATOM 1351 CB PRO B 43 11.878 -2.693 -2.040 1.00 0.00 C ATOM 1352 CG PRO B 43 11.889 -1.171 -2.052 1.00 0.00 C ATOM 1353 CD PRO B 43 11.973 -0.821 -0.572 1.00 0.00 C ATOM 0 HA PRO B 43 12.471 -3.993 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.265 -3.101 -2.974 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.868 -3.083 -1.916 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.739 -0.777 -2.609 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.989 -0.764 -2.513 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.529 0.104 -0.420 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.980 -0.669 -0.150 1.00 0.00 H new