USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 253 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 Single : A 17 LYS NZ :NH3+ -107:sc= -0.226 (180deg=-2.64!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 84:sc= -0.377 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -24:sc= 0.367 USER MOD Single : A 27 TYR OH : rot 19:sc= -2.04! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.787 K(o=-0.79,f=-3.9!) USER MOD Single : A 31 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.21) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.0388 K(o=0.039,f=-0.47) USER MOD Single : A 36 SER OG : rot 39:sc= 0.264 USER MOD Single : A 37 GLN : amide:sc= -7.3! C(o=-7.3!,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.626 -1.825 -0.742 1.00 15.00 N ATOM 73 CA GLY A 14 -10.260 -0.771 0.181 1.00 15.00 C ATOM 74 C GLY A 14 -8.826 -0.329 -0.037 1.00 15.00 C ATOM 75 O GLY A 14 -8.276 0.437 0.749 1.00 15.00 O ATOM 0 HA2 GLY A 14 -10.930 0.079 0.051 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.384 -1.121 1.206 1.00 15.00 H new ATOM 79 N TRP A 15 -8.256 -0.784 -1.142 1.00 15.00 N ATOM 80 CA TRP A 15 -6.868 -0.523 -1.496 1.00 15.00 C ATOM 81 C TRP A 15 -6.647 0.761 -2.316 1.00 15.00 C ATOM 82 O TRP A 15 -7.258 0.969 -3.366 1.00 15.00 O ATOM 83 CB TRP A 15 -6.301 -1.708 -2.284 1.00 15.00 C ATOM 84 CG TRP A 15 -5.622 -2.808 -1.497 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.399 -4.087 -1.920 1.00 15.00 C ATOM 86 CD2 TRP A 15 -4.993 -2.702 -0.209 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.604 -4.757 -1.016 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.352 -3.934 0.051 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.896 -1.685 0.740 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.606 -4.156 1.221 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.184 -1.916 1.893 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.540 -3.131 2.118 1.00 15.00 C ATOM 0 H TRP A 15 -8.751 -1.353 -1.828 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.349 -0.383 -0.548 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.116 -2.155 -2.853 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.584 -1.319 -3.007 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.790 -4.512 -2.832 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.259 -5.711 -1.123 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.373 -0.731 0.572 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.107 -5.097 1.402 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.122 -1.139 2.641 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -2.973 -3.265 3.028 1.00 15.00 H new ATOM 103 N GLU A 16 -5.753 1.605 -1.793 1.00 15.00 N ATOM 104 CA GLU A 16 -5.153 2.731 -2.515 1.00 15.00 C ATOM 105 C GLU A 16 -3.681 2.382 -2.786 1.00 15.00 C ATOM 106 O GLU A 16 -2.892 2.239 -1.848 1.00 15.00 O ATOM 107 CB GLU A 16 -5.265 4.023 -1.674 1.00 15.00 C ATOM 108 CG GLU A 16 -4.505 5.229 -2.207 1.00 15.00 C ATOM 109 CD GLU A 16 -4.854 5.557 -3.645 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.821 6.314 -3.862 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -4.180 5.044 -4.563 1.00 15.00 O ATOM 0 H GLU A 16 -5.418 1.522 -0.833 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.674 2.905 -3.456 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.319 4.289 -1.591 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.909 3.810 -0.666 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.720 6.094 -1.580 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.434 5.040 -2.132 1.00 15.00 H new ATOM 118 N LYS A 17 -3.330 2.219 -4.057 1.00 15.00 N ATOM 119 CA LYS A 17 -2.045 1.625 -4.436 1.00 15.00 C ATOM 120 C LYS A 17 -0.997 2.663 -4.819 1.00 15.00 C ATOM 121 O LYS A 17 -1.127 3.332 -5.844 1.00 15.00 O ATOM 122 CB LYS A 17 -2.247 0.662 -5.614 1.00 15.00 C ATOM 123 CG LYS A 17 -0.949 0.147 -6.224 1.00 15.00 C ATOM 124 CD LYS A 17 -0.199 -0.783 -5.287 1.00 15.00 C ATOM 125 CE LYS A 17 1.150 -1.169 -5.871 1.00 15.00 C ATOM 126 NZ LYS A 17 1.802 -2.262 -5.108 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.916 2.489 -4.847 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.675 1.095 -3.558 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.840 -0.188 -5.277 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.825 1.167 -6.388 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.171 -0.379 -7.153 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.311 0.992 -6.481 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.056 -0.296 -4.322 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.792 -1.680 -5.107 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.019 -1.480 -6.907 1.00 15.00 H new ATOM 0 HE3 LYS A 17 1.803 -0.296 -5.880 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 2.597 -1.876 -4.560 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 1.112 -2.693 -4.461 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 2.155 -2.984 -5.768 1.00 15.00 H new ATOM 140 N ARG A 18 0.035 2.809 -3.990 1.00 15.00 N ATOM 141 CA ARG A 18 1.229 3.542 -4.397 1.00 15.00 C ATOM 142 C ARG A 18 2.419 2.943 -3.644 1.00 15.00 C ATOM 143 O ARG A 18 2.356 2.700 -2.443 1.00 15.00 O ATOM 144 CB ARG A 18 0.988 5.056 -4.174 1.00 15.00 C ATOM 145 CG ARG A 18 2.166 6.034 -4.312 1.00 15.00 C ATOM 146 CD ARG A 18 3.079 5.752 -5.488 1.00 15.00 C ATOM 147 NE ARG A 18 4.072 6.816 -5.636 1.00 15.00 N ATOM 148 CZ ARG A 18 4.942 6.908 -6.636 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.987 5.974 -7.574 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.766 7.944 -6.690 1.00 15.00 N ATOM 0 H ARG A 18 0.068 2.433 -3.042 1.00 15.00 H new ATOM 0 HA ARG A 18 1.457 3.445 -5.459 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.216 5.372 -4.876 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.577 5.178 -3.172 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.773 7.046 -4.407 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.755 6.006 -3.395 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.582 4.796 -5.344 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.489 5.668 -6.401 1.00 15.00 H new ATOM 0 HE ARG A 18 4.098 7.541 -4.919 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.351 5.178 -7.532 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.657 6.051 -8.339 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.729 8.663 -5.967 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.437 8.023 -7.454 1.00 15.00 H new ATOM 164 N MET A 19 3.482 2.637 -4.349 1.00 15.00 N ATOM 165 CA MET A 19 4.578 1.910 -3.741 1.00 15.00 C ATOM 166 C MET A 19 5.579 2.874 -3.131 1.00 15.00 C ATOM 167 O MET A 19 5.763 3.982 -3.627 1.00 15.00 O ATOM 168 CB MET A 19 5.254 0.990 -4.767 1.00 15.00 C ATOM 169 CG MET A 19 5.830 1.700 -5.987 1.00 15.00 C ATOM 170 SD MET A 19 4.575 2.400 -7.080 1.00 15.00 S ATOM 171 CE MET A 19 5.584 2.844 -8.494 1.00 15.00 C ATOM 0 H MET A 19 3.614 2.875 -5.332 1.00 15.00 H new ATOM 0 HA MET A 19 4.178 1.285 -2.943 1.00 15.00 H new ATOM 0 HB2 MET A 19 6.056 0.444 -4.270 1.00 15.00 H new ATOM 0 HB3 MET A 19 4.527 0.251 -5.105 1.00 15.00 H new ATOM 0 HG2 MET A 19 6.493 2.498 -5.652 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.439 0.995 -6.553 1.00 15.00 H new ATOM 0 HE1 MET A 19 4.955 3.292 -9.263 1.00 15.00 H new ATOM 0 HE2 MET A 19 6.347 3.559 -8.186 1.00 15.00 H new ATOM 0 HE3 MET A 19 6.064 1.951 -8.893 1.00 15.00 H new ATOM 181 N SER A 20 6.243 2.438 -2.073 1.00 15.00 N ATOM 182 CA SER A 20 7.160 3.297 -1.359 1.00 15.00 C ATOM 183 C SER A 20 8.531 3.164 -1.973 1.00 15.00 C ATOM 184 O SER A 20 9.146 2.085 -1.950 1.00 15.00 O ATOM 185 CB SER A 20 7.203 2.921 0.117 1.00 15.00 C ATOM 186 OG SER A 20 5.897 2.710 0.610 1.00 15.00 O ATOM 0 H SER A 20 6.161 1.495 -1.694 1.00 15.00 H new ATOM 0 HA SER A 20 6.823 4.331 -1.434 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.799 2.019 0.252 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.690 3.713 0.686 1.00 15.00 H new ATOM 0 HG SER A 20 5.613 1.796 0.402 1.00 15.00 H new ATOM 192 N ARG A 21 8.983 4.271 -2.531 1.00 15.00 N ATOM 193 CA ARG A 21 10.180 4.312 -3.353 1.00 15.00 C ATOM 194 C ARG A 21 11.434 4.261 -2.494 1.00 15.00 C ATOM 195 O ARG A 21 12.542 4.094 -3.004 1.00 15.00 O ATOM 196 CB ARG A 21 10.160 5.590 -4.185 1.00 15.00 C ATOM 197 CG ARG A 21 8.810 5.859 -4.837 1.00 15.00 C ATOM 198 CD ARG A 21 8.652 7.326 -5.188 1.00 15.00 C ATOM 199 NE ARG A 21 8.598 8.157 -3.988 1.00 15.00 N ATOM 200 CZ ARG A 21 8.606 9.483 -3.986 1.00 15.00 C ATOM 201 NH1 ARG A 21 8.659 10.156 -5.128 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.558 10.132 -2.830 1.00 15.00 N ATOM 0 H ARG A 21 8.526 5.177 -2.426 1.00 15.00 H new ATOM 0 HA ARG A 21 10.194 3.442 -4.009 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.424 6.435 -3.549 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.924 5.524 -4.960 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.712 5.254 -5.739 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.010 5.556 -4.161 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.485 7.644 -5.815 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.742 7.466 -5.771 1.00 15.00 H new ATOM 0 HE ARG A 21 8.551 7.683 -3.086 1.00 15.00 H new ATOM 0 HH11 ARG A 21 8.694 9.654 -6.015 1.00 15.00 H new ATOM 0 HH12 ARG A 21 8.665 11.176 -5.119 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.515 9.611 -1.954 1.00 15.00 H new ATOM 0 HH22 ARG A 21 8.564 11.152 -2.817 1.00 15.00 H new ATOM 216 N SER A 22 11.254 4.429 -1.196 1.00 15.00 N ATOM 217 CA SER A 22 12.362 4.382 -0.260 1.00 15.00 C ATOM 218 C SER A 22 12.912 2.956 -0.140 1.00 15.00 C ATOM 219 O SER A 22 13.928 2.618 -0.742 1.00 15.00 O ATOM 220 CB SER A 22 11.916 4.892 1.113 1.00 15.00 C ATOM 221 OG SER A 22 13.021 5.035 1.986 1.00 15.00 O ATOM 0 H SER A 22 10.346 4.600 -0.765 1.00 15.00 H new ATOM 0 HA SER A 22 13.156 5.026 -0.637 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.410 5.851 1.002 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.194 4.199 1.545 1.00 15.00 H new ATOM 0 HG SER A 22 12.711 5.364 2.856 1.00 15.00 H new ATOM 227 N SER A 23 12.209 2.123 0.616 1.00 15.00 N ATOM 228 CA SER A 23 12.689 0.785 0.942 1.00 15.00 C ATOM 229 C SER A 23 12.241 -0.266 -0.085 1.00 15.00 C ATOM 230 O SER A 23 12.716 -1.402 -0.062 1.00 15.00 O ATOM 231 CB SER A 23 12.215 0.417 2.355 1.00 15.00 C ATOM 232 OG SER A 23 12.580 -0.903 2.725 1.00 15.00 O ATOM 0 H SER A 23 11.299 2.351 1.017 1.00 15.00 H new ATOM 0 HA SER A 23 13.778 0.793 0.909 1.00 15.00 H new ATOM 0 HB2 SER A 23 12.638 1.121 3.071 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.131 0.519 2.409 1.00 15.00 H new ATOM 0 HG SER A 23 12.711 -1.444 1.919 1.00 15.00 H new ATOM 238 N GLY A 24 11.338 0.104 -0.986 1.00 15.00 N ATOM 239 CA GLY A 24 10.810 -0.871 -1.927 1.00 15.00 C ATOM 240 C GLY A 24 9.782 -1.768 -1.271 1.00 15.00 C ATOM 241 O GLY A 24 9.943 -2.985 -1.206 1.00 15.00 O ATOM 0 H GLY A 24 10.965 1.048 -1.083 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.358 -0.355 -2.774 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.625 -1.477 -2.322 1.00 15.00 H new ATOM 245 N ARG A 25 8.731 -1.144 -0.776 1.00 15.00 N ATOM 246 CA ARG A 25 7.693 -1.827 -0.008 1.00 15.00 C ATOM 247 C ARG A 25 6.397 -1.076 -0.251 1.00 15.00 C ATOM 248 O ARG A 25 6.464 0.120 -0.515 1.00 15.00 O ATOM 249 CB ARG A 25 8.090 -1.841 1.472 1.00 15.00 C ATOM 250 CG ARG A 25 8.266 -0.492 2.100 1.00 15.00 C ATOM 251 CD ARG A 25 9.210 -0.607 3.291 1.00 15.00 C ATOM 252 NE ARG A 25 8.758 -1.610 4.256 1.00 15.00 N ATOM 253 CZ ARG A 25 9.509 -2.625 4.693 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.755 -2.778 4.260 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 9.005 -3.489 5.566 1.00 15.00 N ATOM 0 H ARG A 25 8.567 -0.144 -0.893 1.00 15.00 H new ATOM 0 HA ARG A 25 7.567 -2.866 -0.313 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.329 -2.387 2.030 1.00 15.00 H new ATOM 0 HB3 ARG A 25 9.022 -2.397 1.576 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.667 0.211 1.370 1.00 15.00 H new ATOM 0 HG3 ARG A 25 7.301 -0.100 2.423 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.208 -0.868 2.938 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.289 0.361 3.785 1.00 15.00 H new ATOM 0 HE ARG A 25 7.808 -1.529 4.619 1.00 15.00 H new ATOM 0 HH11 ARG A 25 11.146 -2.118 3.588 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.321 -3.556 4.599 1.00 15.00 H new ATOM 0 HH21 ARG A 25 8.048 -3.376 5.900 1.00 15.00 H new ATOM 0 HH22 ARG A 25 9.575 -4.265 5.902 1.00 15.00 H new ATOM 269 N VAL A 26 5.216 -1.704 -0.213 1.00 15.00 N ATOM 270 CA VAL A 26 4.086 -0.991 -0.723 1.00 15.00 C ATOM 271 C VAL A 26 3.415 -0.272 0.409 1.00 15.00 C ATOM 272 O VAL A 26 3.177 -0.853 1.466 1.00 15.00 O ATOM 273 CB VAL A 26 3.081 -1.923 -1.426 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.946 -1.121 -2.048 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.786 -2.767 -2.476 1.00 15.00 C ATOM 0 H VAL A 26 5.041 -2.643 0.145 1.00 15.00 H new ATOM 0 HA VAL A 26 4.439 -0.280 -1.470 1.00 15.00 H new ATOM 0 HB VAL A 26 2.651 -2.592 -0.680 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.248 -1.799 -2.539 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.424 -0.565 -1.269 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.352 -0.424 -2.781 1.00 15.00 H new ATOM 0 HG21 VAL A 26 3.062 -3.420 -2.964 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.245 -2.115 -3.219 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.557 -3.372 -1.999 1.00 15.00 H new ATOM 285 N TYR A 27 3.142 0.997 0.235 1.00 15.00 N ATOM 286 CA TYR A 27 2.245 1.602 1.149 1.00 15.00 C ATOM 287 C TYR A 27 0.901 1.439 0.455 1.00 15.00 C ATOM 288 O TYR A 27 0.609 2.018 -0.621 1.00 15.00 O ATOM 289 CB TYR A 27 2.608 3.059 1.511 1.00 15.00 C ATOM 290 CG TYR A 27 1.983 4.072 0.618 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.647 4.420 0.781 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.686 4.611 -0.434 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.036 5.283 -0.083 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.083 5.459 -1.309 1.00 15.00 C ATOM 295 CZ TYR A 27 0.753 5.792 -1.131 1.00 15.00 C ATOM 296 OH TYR A 27 0.142 6.619 -2.027 1.00 15.00 O ATOM 0 H TYR A 27 3.515 1.597 -0.500 1.00 15.00 H new ATOM 0 HA TYR A 27 2.262 1.137 2.135 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.302 3.256 2.539 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.691 3.174 1.474 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.084 4.002 1.603 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.728 4.358 -0.566 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.998 5.560 0.059 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.640 5.870 -2.138 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.678 6.982 -1.631 1.00 15.00 H new ATOM 306 N TYR A 28 0.155 0.507 0.953 1.00 15.00 N ATOM 307 CA TYR A 28 -1.054 0.166 0.303 1.00 15.00 C ATOM 308 C TYR A 28 -2.132 0.559 1.295 1.00 15.00 C ATOM 309 O TYR A 28 -2.225 0.011 2.385 1.00 15.00 O ATOM 310 CB TYR A 28 -1.022 -1.328 -0.045 1.00 15.00 C ATOM 311 CG TYR A 28 -1.783 -1.686 -1.304 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.692 -0.812 -1.868 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.530 -2.884 -1.967 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.336 -1.118 -3.050 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.177 -3.202 -3.145 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.079 -2.315 -3.684 1.00 15.00 C ATOM 317 OH TYR A 28 -3.722 -2.619 -4.863 1.00 15.00 O ATOM 0 H TYR A 28 0.364 -0.023 1.799 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.230 0.673 -0.646 1.00 15.00 H new ATOM 0 HB2 TYR A 28 0.016 -1.641 -0.159 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.436 -1.894 0.790 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.902 0.126 -1.376 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -0.814 -3.578 -1.552 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.041 -0.420 -3.478 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -1.976 -4.141 -3.639 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.427 -3.499 -5.179 1.00 15.00 H new ATOM 327 N PHE A 29 -2.853 1.596 0.974 1.00 15.00 N ATOM 328 CA PHE A 29 -3.605 2.311 1.982 1.00 15.00 C ATOM 329 C PHE A 29 -5.081 1.964 1.959 1.00 15.00 C ATOM 330 O PHE A 29 -5.751 2.096 0.945 1.00 15.00 O ATOM 331 CB PHE A 29 -3.333 3.803 1.779 1.00 15.00 C ATOM 332 CG PHE A 29 -4.415 4.756 2.189 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.483 5.287 3.464 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.324 5.174 1.250 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.449 6.227 3.777 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.291 6.096 1.550 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.352 6.629 2.809 1.00 15.00 C ATOM 0 H PHE A 29 -2.940 1.969 0.028 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.280 2.014 2.979 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.429 4.060 2.331 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.120 3.967 0.723 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.780 4.967 4.218 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.276 4.766 0.251 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -5.498 6.645 4.772 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -7.002 6.401 0.797 1.00 15.00 H new ATOM 0 HZ PHE A 29 -7.106 7.364 3.047 1.00 15.00 H new ATOM 347 N ASN A 30 -5.585 1.529 3.100 1.00 15.00 N ATOM 348 CA ASN A 30 -6.981 1.176 3.204 1.00 15.00 C ATOM 349 C ASN A 30 -7.765 2.408 3.609 1.00 15.00 C ATOM 350 O ASN A 30 -7.532 2.996 4.660 1.00 15.00 O ATOM 351 CB ASN A 30 -7.212 0.009 4.187 1.00 15.00 C ATOM 352 CG ASN A 30 -6.886 0.347 5.634 1.00 15.00 C ATOM 353 OD1 ASN A 30 -7.737 0.849 6.371 1.00 15.00 O ATOM 354 ND2 ASN A 30 -5.667 0.048 6.056 1.00 15.00 N ATOM 0 H ASN A 30 -5.049 1.414 3.960 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.331 0.825 2.233 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.254 -0.305 4.124 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.603 -0.840 3.877 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.403 0.232 7.024 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -4.992 -0.367 5.413 1.00 15.00 H new ATOM 361 N HIS A 31 -8.666 2.824 2.741 1.00 15.00 N ATOM 362 CA HIS A 31 -9.423 4.050 2.961 1.00 15.00 C ATOM 363 C HIS A 31 -10.696 3.772 3.748 1.00 15.00 C ATOM 364 O HIS A 31 -11.573 4.627 3.850 1.00 15.00 O ATOM 365 CB HIS A 31 -9.733 4.748 1.627 1.00 15.00 C ATOM 366 CG HIS A 31 -10.395 3.889 0.593 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.697 3.234 -0.397 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.700 3.612 0.373 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.544 2.595 -1.180 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.769 2.806 -0.737 1.00 15.00 N ATOM 0 H HIS A 31 -8.895 2.334 1.876 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.808 4.725 3.556 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.373 5.607 1.826 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.802 5.134 1.213 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.535 3.961 0.962 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.279 1.998 -2.040 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.624 2.433 -1.150 1.00 15.00 H new ATOM 379 N ILE A 32 -10.777 2.582 4.328 1.00 15.00 N ATOM 380 CA ILE A 32 -11.878 2.253 5.217 1.00 15.00 C ATOM 381 C ILE A 32 -11.592 2.784 6.622 1.00 15.00 C ATOM 382 O ILE A 32 -12.379 3.551 7.176 1.00 15.00 O ATOM 383 CB ILE A 32 -12.155 0.729 5.258 1.00 15.00 C ATOM 384 CG1 ILE A 32 -10.853 -0.062 5.452 1.00 15.00 C ATOM 385 CG2 ILE A 32 -12.861 0.292 3.983 1.00 15.00 C ATOM 386 CD1 ILE A 32 -11.057 -1.557 5.581 1.00 15.00 C ATOM 0 H ILE A 32 -10.096 1.833 4.199 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.775 2.733 4.826 1.00 15.00 H new ATOM 0 HB ILE A 32 -12.803 0.520 6.109 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -10.192 0.133 4.608 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -10.347 0.304 6.345 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.051 -0.781 4.022 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.807 0.825 3.890 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -12.231 0.518 3.123 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -10.092 -2.046 5.715 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -11.692 -1.765 6.442 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -11.534 -1.938 4.678 1.00 15.00 H new ATOM 398 N THR A 33 -10.464 2.374 7.190 1.00 15.00 N ATOM 399 CA THR A 33 -10.006 2.908 8.462 1.00 15.00 C ATOM 400 C THR A 33 -9.114 4.128 8.221 1.00 15.00 C ATOM 401 O THR A 33 -8.855 4.920 9.129 1.00 15.00 O ATOM 402 CB THR A 33 -9.223 1.838 9.247 1.00 15.00 C ATOM 403 OG1 THR A 33 -9.929 0.592 9.192 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.037 2.250 10.701 1.00 15.00 C ATOM 0 H THR A 33 -9.848 1.669 6.785 1.00 15.00 H new ATOM 0 HA THR A 33 -10.876 3.205 9.048 1.00 15.00 H new ATOM 0 HB THR A 33 -8.239 1.731 8.791 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.430 -0.089 9.690 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.481 1.476 11.230 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.484 3.188 10.745 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.012 2.381 11.170 1.00 15.00 H new ATOM 412 N ASN A 34 -8.661 4.257 6.972 1.00 15.00 N ATOM 413 CA ASN A 34 -7.745 5.315 6.544 1.00 15.00 C ATOM 414 C ASN A 34 -6.366 5.097 7.158 1.00 15.00 C ATOM 415 O ASN A 34 -5.970 5.773 8.109 1.00 15.00 O ATOM 416 CB ASN A 34 -8.291 6.713 6.879 1.00 15.00 C ATOM 417 CG ASN A 34 -7.493 7.834 6.231 1.00 15.00 C ATOM 418 OD1 ASN A 34 -7.785 8.253 5.114 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.489 8.333 6.931 1.00 15.00 N ATOM 0 H ASN A 34 -8.924 3.620 6.220 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.654 5.264 5.459 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.329 6.779 6.554 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.286 6.849 7.960 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -5.927 9.092 6.546 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -6.277 7.959 7.856 1.00 15.00 H new ATOM 426 N ALA A 35 -5.658 4.102 6.633 1.00 15.00 N ATOM 427 CA ALA A 35 -4.335 3.751 7.128 1.00 15.00 C ATOM 428 C ALA A 35 -3.465 3.197 6.006 1.00 15.00 C ATOM 429 O ALA A 35 -3.910 2.365 5.215 1.00 15.00 O ATOM 430 CB ALA A 35 -4.440 2.737 8.258 1.00 15.00 C ATOM 0 H ALA A 35 -5.983 3.522 5.859 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.867 4.658 7.512 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.441 2.486 8.616 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.022 3.162 9.076 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.932 1.835 7.893 1.00 15.00 H new ATOM 436 N SER A 36 -2.233 3.673 5.934 1.00 15.00 N ATOM 437 CA SER A 36 -1.296 3.227 4.916 1.00 15.00 C ATOM 438 C SER A 36 -0.428 2.088 5.438 1.00 15.00 C ATOM 439 O SER A 36 0.318 2.268 6.402 1.00 15.00 O ATOM 440 CB SER A 36 -0.422 4.404 4.479 1.00 15.00 C ATOM 441 OG SER A 36 0.138 5.058 5.606 1.00 15.00 O ATOM 0 H SER A 36 -1.857 4.373 6.573 1.00 15.00 H new ATOM 0 HA SER A 36 -1.858 2.855 4.059 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.375 4.049 3.825 1.00 15.00 H new ATOM 0 HB3 SER A 36 -1.017 5.111 3.901 1.00 15.00 H new ATOM 0 HG SER A 36 0.399 4.391 6.275 1.00 15.00 H new ATOM 447 N GLN A 37 -0.521 0.917 4.815 1.00 15.00 N ATOM 448 CA GLN A 37 0.292 -0.211 5.243 1.00 15.00 C ATOM 449 C GLN A 37 1.621 -0.227 4.496 1.00 15.00 C ATOM 450 O GLN A 37 1.648 -0.216 3.284 1.00 15.00 O ATOM 451 CB GLN A 37 -0.442 -1.558 5.056 1.00 15.00 C ATOM 452 CG GLN A 37 -0.615 -2.009 3.620 1.00 15.00 C ATOM 453 CD GLN A 37 -0.836 -3.505 3.500 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.473 -4.115 2.496 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.426 -4.108 4.521 1.00 15.00 N ATOM 0 H GLN A 37 -1.140 0.728 4.027 1.00 15.00 H new ATOM 0 HA GLN A 37 0.483 -0.085 6.309 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.105 -2.329 5.598 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.427 -1.483 5.517 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.462 -1.484 3.178 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.269 -1.729 3.046 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.713 -3.567 5.337 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.594 -5.114 4.492 1.00 15.00 H new ATOM 464 N TRP A 38 2.693 -0.187 5.270 1.00 15.00 N ATOM 465 CA TRP A 38 4.076 -0.532 4.870 1.00 15.00 C ATOM 466 C TRP A 38 4.266 -1.762 3.948 1.00 15.00 C ATOM 467 O TRP A 38 5.373 -2.034 3.474 1.00 15.00 O ATOM 468 CB TRP A 38 4.945 -0.654 6.110 1.00 15.00 C ATOM 469 CG TRP A 38 5.605 0.632 6.480 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.590 1.315 7.658 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.410 1.385 5.603 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.444 2.388 7.581 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.942 2.449 6.308 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.751 1.233 4.282 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.809 3.332 5.701 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.571 2.093 3.685 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.102 3.117 4.370 1.00 15.00 C ATOM 0 H TRP A 38 2.635 0.100 6.247 1.00 15.00 H new ATOM 0 HA TRP A 38 4.386 0.298 4.235 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.334 -0.997 6.945 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.708 -1.414 5.940 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.997 1.053 8.522 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.668 3.029 8.342 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.348 0.404 3.720 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.241 4.159 6.245 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.812 1.966 2.640 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.778 3.792 3.866 1.00 15.00 H new ATOM 488 N GLU A 39 3.203 -2.484 3.732 1.00 15.00 N ATOM 489 CA GLU A 39 3.198 -3.912 3.436 1.00 15.00 C ATOM 490 C GLU A 39 2.926 -4.184 1.954 1.00 15.00 C ATOM 491 O GLU A 39 2.727 -3.262 1.171 1.00 15.00 O ATOM 492 CB GLU A 39 2.197 -4.652 4.323 1.00 15.00 C ATOM 493 CG GLU A 39 2.486 -4.498 5.809 1.00 15.00 C ATOM 494 CD GLU A 39 1.724 -5.490 6.660 1.00 15.00 C ATOM 495 OE1 GLU A 39 2.192 -6.643 6.788 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 0.665 -5.125 7.213 1.00 15.00 O ATOM 0 H GLU A 39 2.265 -2.085 3.756 1.00 15.00 H new ATOM 0 HA GLU A 39 4.195 -4.294 3.658 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.193 -4.282 4.114 1.00 15.00 H new ATOM 0 HB3 GLU A 39 2.206 -5.711 4.065 1.00 15.00 H new ATOM 0 HG2 GLU A 39 3.555 -4.624 5.982 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.230 -3.486 6.121 1.00 15.00 H new ATOM 503 N ARG A 40 3.246 -5.376 1.509 1.00 15.00 N ATOM 504 CA ARG A 40 2.651 -5.862 0.271 1.00 15.00 C ATOM 505 C ARG A 40 1.870 -7.142 0.528 1.00 15.00 C ATOM 506 O ARG A 40 2.439 -8.164 0.916 1.00 15.00 O ATOM 507 CB ARG A 40 3.725 -6.070 -0.796 1.00 15.00 C ATOM 508 CG ARG A 40 3.197 -6.559 -2.133 1.00 15.00 C ATOM 509 CD ARG A 40 4.340 -6.893 -3.077 1.00 15.00 C ATOM 510 NE ARG A 40 5.215 -7.922 -2.518 1.00 15.00 N ATOM 511 CZ ARG A 40 6.546 -7.884 -2.567 1.00 15.00 C ATOM 512 NH1 ARG A 40 7.174 -6.882 -3.174 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 7.255 -8.852 -2.001 1.00 15.00 N ATOM 0 H ARG A 40 3.895 -6.017 1.965 1.00 15.00 H new ATOM 0 HA ARG A 40 1.954 -5.112 -0.102 1.00 15.00 H new ATOM 0 HB2 ARG A 40 4.253 -5.129 -0.950 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.455 -6.788 -0.423 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.575 -7.441 -1.982 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.562 -5.794 -2.580 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.937 -7.235 -4.030 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.920 -5.993 -3.281 1.00 15.00 H new ATOM 0 HE ARG A 40 4.778 -8.722 -2.060 1.00 15.00 H new ATOM 0 HH11 ARG A 40 6.637 -6.132 -3.608 1.00 15.00 H new ATOM 0 HH12 ARG A 40 8.193 -6.863 -3.205 1.00 15.00 H new ATOM 0 HH21 ARG A 40 6.781 -9.623 -1.530 1.00 15.00 H new ATOM 0 HH22 ARG A 40 8.274 -8.826 -2.037 1.00 15.00 H new ATOM 527 N PRO A 41 0.549 -7.094 0.291 1.00 15.00 N ATOM 528 CA PRO A 41 -0.358 -8.214 0.559 1.00 15.00 C ATOM 529 C PRO A 41 -0.169 -9.364 -0.426 1.00 15.00 C ATOM 530 O PRO A 41 -0.657 -10.472 -0.209 1.00 15.00 O ATOM 531 CB PRO A 41 -1.745 -7.586 0.385 1.00 15.00 C ATOM 532 CG PRO A 41 -1.523 -6.495 -0.599 1.00 15.00 C ATOM 533 CD PRO A 41 -0.169 -5.932 -0.269 1.00 15.00 C ATOM 0 HA PRO A 41 -0.188 -8.653 1.542 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.470 -8.313 0.018 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.130 -7.200 1.329 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.553 -6.875 -1.620 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.296 -5.731 -0.520 1.00 15.00 H new ATOM 0 HD2 PRO A 41 0.330 -5.538 -1.154 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.236 -5.115 0.449 1.00 15.00 H new ATOM 607 N PRO B 177 -2.945 9.809 0.628 1.00 15.00 N ATOM 608 CA PRO B 177 -1.916 8.830 0.981 1.00 15.00 C ATOM 609 C PRO B 177 -0.768 8.777 -0.026 1.00 15.00 C ATOM 610 O PRO B 177 -1.028 8.592 -1.207 1.00 15.00 O ATOM 611 CB PRO B 177 -2.665 7.486 0.904 1.00 15.00 C ATOM 612 CG PRO B 177 -4.030 7.771 0.350 1.00 15.00 C ATOM 613 CD PRO B 177 -4.052 9.189 -0.115 1.00 15.00 C ATOM 0 HA PRO B 177 -1.471 9.072 1.946 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.130 6.783 0.266 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.738 7.029 1.891 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.255 7.096 -0.476 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.792 7.608 1.112 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.903 9.261 -1.192 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -5.004 9.670 0.108 1.00 15.00 H new ATOM 621 N GLU B 178 0.476 9.068 0.399 1.00 15.00 N ATOM 622 CA GLU B 178 1.666 8.545 -0.300 1.00 15.00 C ATOM 623 C GLU B 178 2.863 8.371 0.658 1.00 15.00 C ATOM 624 O GLU B 178 2.957 9.085 1.655 1.00 15.00 O ATOM 625 CB GLU B 178 2.063 9.405 -1.509 1.00 15.00 C ATOM 626 CG GLU B 178 2.471 8.614 -2.730 1.00 15.00 C ATOM 627 CD GLU B 178 3.144 9.474 -3.780 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.540 10.480 -4.204 1.00 15.00 O ATOM 629 OE2 GLU B 178 4.272 9.142 -4.199 1.00 15.00 O1- ATOM 0 H GLU B 178 0.682 9.652 1.209 1.00 15.00 H new ATOM 0 HA GLU B 178 1.386 7.561 -0.677 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.224 10.050 -1.772 1.00 15.00 H new ATOM 0 HB3 GLU B 178 2.888 10.057 -1.221 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.149 7.814 -2.431 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.590 8.140 -3.163 1.00 15.00 H new ATOM 653 N PRO B 180 5.203 6.280 2.995 1.00 15.00 N ATOM 654 CA PRO B 180 5.270 6.145 4.472 1.00 15.00 C ATOM 655 C PRO B 180 6.675 6.290 5.133 1.00 15.00 C ATOM 656 O PRO B 180 6.713 6.416 6.355 1.00 15.00 O ATOM 657 CB PRO B 180 4.869 4.682 4.741 1.00 15.00 C ATOM 658 CG PRO B 180 5.033 3.961 3.449 1.00 15.00 C ATOM 659 CD PRO B 180 5.168 4.975 2.342 1.00 15.00 C ATOM 0 HA PRO B 180 4.651 6.941 4.884 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.498 4.242 5.515 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.840 4.619 5.094 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.914 3.320 3.483 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.175 3.314 3.266 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.076 4.803 1.764 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.331 4.908 1.647 1.00 15.00 H new ATOM 667 N PRO B 181 7.843 6.236 4.391 1.00 15.00 N ATOM 668 CA PRO B 181 9.117 5.746 4.954 1.00 15.00 C ATOM 669 C PRO B 181 9.446 6.322 6.343 1.00 15.00 C ATOM 670 O PRO B 181 9.174 7.491 6.619 1.00 15.00 O ATOM 671 CB PRO B 181 10.182 6.180 3.936 1.00 15.00 C ATOM 672 CG PRO B 181 9.496 7.154 3.056 1.00 15.00 C ATOM 673 CD PRO B 181 8.072 6.704 3.021 1.00 15.00 C ATOM 0 HA PRO B 181 9.069 4.668 5.109 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.041 6.633 4.432 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.555 5.328 3.367 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.580 8.168 3.447 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.933 7.160 2.057 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.398 7.518 2.754 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.917 5.909 2.291 1.00 15.00 H new