USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 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+ 165:sc= 0 (180deg=-0.188) USER MOD Single : A 19 MET CE :methyl 162:sc= -0.142 (180deg=-0.656) USER MOD Single : A 20 SER OG : rot 88:sc= -1.29! USER MOD Single : A 22 SER OG : rot -91:sc= -0.241 USER MOD Single : A 23 SER OG : rot -23:sc= 1.17 USER MOD Single : A 27 TYR OH : rot 180:sc= -9.74! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.9 K(o=-0.9,f=-8.3!) USER MOD Single : A 31 HIS : no HD1:sc= -0.414 K(o=-0.41,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00705 X(o=-0.007,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0728 USER MOD Single : A 37 GLN : amide:sc= -8.82! C(o=-8.8!,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -11.037 -1.376 -0.843 1.00 15.00 N ATOM 73 CA GLY A 14 -10.586 -0.282 -0.020 1.00 15.00 C ATOM 74 C GLY A 14 -9.152 0.079 -0.324 1.00 15.00 C ATOM 75 O GLY A 14 -8.530 0.831 0.411 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.224 0.586 -0.184 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.680 -0.553 1.032 1.00 15.00 H new ATOM 79 N TRP A 15 -8.664 -0.404 -1.456 1.00 15.00 N ATOM 80 CA TRP A 15 -7.276 -0.213 -1.853 1.00 15.00 C ATOM 81 C TRP A 15 -7.014 1.057 -2.672 1.00 15.00 C ATOM 82 O TRP A 15 -7.520 1.231 -3.782 1.00 15.00 O ATOM 83 CB TRP A 15 -6.767 -1.420 -2.656 1.00 15.00 C ATOM 84 CG TRP A 15 -6.097 -2.539 -1.889 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.894 -3.820 -2.323 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.443 -2.450 -0.614 1.00 15.00 C ATOM 87 NE1 TRP A 15 -5.084 -4.499 -1.444 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.810 -3.693 -0.376 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.319 -1.444 0.344 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -4.043 -3.933 0.768 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.587 -1.696 1.478 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.950 -2.921 1.674 1.00 15.00 C ATOM 0 H TRP A 15 -9.217 -0.939 -2.125 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.735 -0.107 -0.913 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.612 -1.844 -3.198 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -6.061 -1.054 -3.402 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.311 -4.238 -3.227 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.742 -5.452 -1.569 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.790 -0.484 0.196 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.546 -4.879 0.926 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.503 -0.929 2.234 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.366 -3.071 2.570 1.00 15.00 H new ATOM 103 N GLU A 16 -6.215 1.941 -2.075 1.00 15.00 N ATOM 104 CA GLU A 16 -5.548 3.038 -2.776 1.00 15.00 C ATOM 105 C GLU A 16 -4.100 2.627 -3.024 1.00 15.00 C ATOM 106 O GLU A 16 -3.335 2.432 -2.077 1.00 15.00 O ATOM 107 CB GLU A 16 -5.572 4.324 -1.933 1.00 15.00 C ATOM 108 CG GLU A 16 -4.728 5.465 -2.488 1.00 15.00 C ATOM 109 CD GLU A 16 -5.181 5.927 -3.857 1.00 15.00 C ATOM 110 OE1 GLU A 16 -6.110 6.753 -3.931 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.596 5.479 -4.866 1.00 15.00 O1- ATOM 0 H GLU A 16 -6.010 1.915 -1.076 1.00 15.00 H new ATOM 0 HA GLU A 16 -6.066 3.237 -3.714 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.604 4.664 -1.843 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -5.225 4.089 -0.927 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.765 6.307 -1.796 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.688 5.145 -2.545 1.00 15.00 H new ATOM 118 N LYS A 17 -3.736 2.473 -4.281 1.00 15.00 N ATOM 119 CA LYS A 17 -2.411 1.987 -4.637 1.00 15.00 C ATOM 120 C LYS A 17 -1.439 3.143 -4.792 1.00 15.00 C ATOM 121 O LYS A 17 -1.563 3.942 -5.725 1.00 15.00 O ATOM 122 CB LYS A 17 -2.502 1.170 -5.936 1.00 15.00 C ATOM 123 CG LYS A 17 -1.167 0.801 -6.581 1.00 15.00 C ATOM 124 CD LYS A 17 -0.271 -0.002 -5.652 1.00 15.00 C ATOM 125 CE LYS A 17 0.814 -0.745 -6.425 1.00 15.00 C ATOM 126 NZ LYS A 17 1.466 0.106 -7.460 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.339 2.677 -5.078 1.00 15.00 H new ATOM 0 HA LYS A 17 -2.037 1.346 -3.839 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.050 0.251 -5.728 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.090 1.736 -6.659 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.353 0.225 -7.488 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.649 1.712 -6.882 1.00 15.00 H new ATOM 0 HD2 LYS A 17 0.191 0.665 -4.924 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.874 -0.717 -5.091 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.570 -1.105 -5.727 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.378 -1.622 -6.903 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 2.347 -0.346 -7.776 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 0.825 0.219 -8.271 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 1.682 1.040 -7.056 1.00 15.00 H new ATOM 140 N ARG A 18 -0.498 3.272 -3.856 1.00 15.00 N ATOM 141 CA ARG A 18 0.545 4.265 -3.993 1.00 15.00 C ATOM 142 C ARG A 18 1.854 3.602 -3.484 1.00 15.00 C ATOM 143 O ARG A 18 1.912 3.047 -2.382 1.00 15.00 O ATOM 144 CB ARG A 18 0.087 5.523 -3.209 1.00 15.00 C ATOM 145 CG ARG A 18 0.411 6.912 -3.811 1.00 15.00 C ATOM 146 CD ARG A 18 -0.031 7.029 -5.259 1.00 15.00 C ATOM 147 NE ARG A 18 -1.487 6.944 -5.385 1.00 15.00 N ATOM 148 CZ ARG A 18 -2.264 7.964 -5.754 1.00 15.00 C ATOM 149 NH1 ARG A 18 -1.730 9.127 -6.105 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 -3.582 7.814 -5.782 1.00 15.00 N ATOM 0 H ARG A 18 -0.444 2.706 -3.009 1.00 15.00 H new ATOM 0 HA ARG A 18 0.736 4.598 -5.013 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.993 5.460 -3.078 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.532 5.478 -2.215 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -0.080 7.685 -3.220 1.00 15.00 H new ATOM 0 HG3 ARG A 18 1.484 7.093 -3.745 1.00 15.00 H new ATOM 0 HD2 ARG A 18 0.316 7.977 -5.671 1.00 15.00 H new ATOM 0 HD3 ARG A 18 0.433 6.237 -5.847 1.00 15.00 H new ATOM 0 HE ARG A 18 -1.935 6.051 -5.178 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -0.717 9.247 -6.094 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.332 9.901 -6.386 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -3.999 6.920 -5.522 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -4.178 8.592 -6.064 1.00 15.00 H new ATOM 164 N MET A 19 2.884 3.574 -4.319 1.00 15.00 N ATOM 165 CA MET A 19 4.048 2.713 -4.059 1.00 15.00 C ATOM 166 C MET A 19 5.153 3.435 -3.287 1.00 15.00 C ATOM 167 O MET A 19 5.443 4.598 -3.556 1.00 15.00 O ATOM 168 CB MET A 19 4.604 2.186 -5.386 1.00 15.00 C ATOM 169 CG MET A 19 5.804 1.264 -5.227 1.00 15.00 C ATOM 170 SD MET A 19 6.385 0.596 -6.797 1.00 15.00 S ATOM 171 CE MET A 19 6.805 2.104 -7.673 1.00 15.00 C ATOM 0 H MET A 19 2.945 4.127 -5.174 1.00 15.00 H new ATOM 0 HA MET A 19 3.707 1.886 -3.436 1.00 15.00 H new ATOM 0 HB2 MET A 19 3.814 1.651 -5.913 1.00 15.00 H new ATOM 0 HB3 MET A 19 4.888 3.032 -6.012 1.00 15.00 H new ATOM 0 HG2 MET A 19 6.616 1.811 -4.748 1.00 15.00 H new ATOM 0 HG3 MET A 19 5.539 0.441 -4.563 1.00 15.00 H new ATOM 0 HE1 MET A 19 7.462 1.868 -8.510 1.00 15.00 H new ATOM 0 HE2 MET A 19 5.895 2.573 -8.047 1.00 15.00 H new ATOM 0 HE3 MET A 19 7.313 2.789 -6.995 1.00 15.00 H new ATOM 181 N SER A 20 5.795 2.715 -2.353 1.00 15.00 N ATOM 182 CA SER A 20 6.919 3.266 -1.601 1.00 15.00 C ATOM 183 C SER A 20 8.211 2.975 -2.345 1.00 15.00 C ATOM 184 O SER A 20 8.641 1.812 -2.440 1.00 15.00 O ATOM 185 CB SER A 20 7.016 2.652 -0.201 1.00 15.00 C ATOM 186 OG SER A 20 5.739 2.372 0.338 1.00 15.00 O ATOM 0 H SER A 20 5.552 1.756 -2.106 1.00 15.00 H new ATOM 0 HA SER A 20 6.759 4.340 -1.500 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.601 1.733 -0.246 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.548 3.336 0.460 1.00 15.00 H new ATOM 0 HG SER A 20 5.458 1.474 0.064 1.00 15.00 H new ATOM 192 N ARG A 21 8.819 4.037 -2.854 1.00 15.00 N ATOM 193 CA ARG A 21 9.989 3.942 -3.720 1.00 15.00 C ATOM 194 C ARG A 21 11.261 3.773 -2.896 1.00 15.00 C ATOM 195 O ARG A 21 12.352 3.576 -3.438 1.00 15.00 O ATOM 196 CB ARG A 21 10.084 5.208 -4.567 1.00 15.00 C ATOM 197 CG ARG A 21 8.785 5.552 -5.279 1.00 15.00 C ATOM 198 CD ARG A 21 8.664 7.048 -5.515 1.00 15.00 C ATOM 199 NE ARG A 21 8.725 7.795 -4.259 1.00 15.00 N ATOM 200 CZ ARG A 21 8.693 9.121 -4.172 1.00 15.00 C ATOM 201 NH1 ARG A 21 8.502 9.857 -5.256 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.838 9.706 -2.992 1.00 15.00 N ATOM 0 H ARG A 21 8.514 4.994 -2.678 1.00 15.00 H new ATOM 0 HA ARG A 21 9.884 3.069 -4.365 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.373 6.043 -3.929 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.874 5.084 -5.307 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.741 5.026 -6.233 1.00 15.00 H new ATOM 0 HG3 ARG A 21 7.939 5.206 -4.685 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.465 7.379 -6.176 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.723 7.263 -6.022 1.00 15.00 H new ATOM 0 HE ARG A 21 8.797 7.263 -3.392 1.00 15.00 H new ATOM 0 HH11 ARG A 21 8.379 9.407 -6.163 1.00 15.00 H new ATOM 0 HH12 ARG A 21 8.478 10.874 -5.184 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.974 9.139 -2.155 1.00 15.00 H new ATOM 0 HH22 ARG A 21 8.814 10.723 -2.921 1.00 15.00 H new ATOM 216 N SER A 22 11.109 3.882 -1.589 1.00 15.00 N ATOM 217 CA SER A 22 12.208 3.715 -0.656 1.00 15.00 C ATOM 218 C SER A 22 12.650 2.255 -0.576 1.00 15.00 C ATOM 219 O SER A 22 13.484 1.792 -1.358 1.00 15.00 O ATOM 220 CB SER A 22 11.756 4.209 0.715 1.00 15.00 C ATOM 221 OG SER A 22 10.434 3.767 0.982 1.00 15.00 O ATOM 0 H SER A 22 10.216 4.090 -1.143 1.00 15.00 H new ATOM 0 HA SER A 22 13.064 4.294 -1.001 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.434 3.839 1.485 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.798 5.298 0.750 1.00 15.00 H new ATOM 0 HG SER A 22 9.795 4.442 0.672 1.00 15.00 H new ATOM 227 N SER A 23 12.030 1.522 0.334 1.00 15.00 N ATOM 228 CA SER A 23 12.403 0.147 0.608 1.00 15.00 C ATOM 229 C SER A 23 11.816 -0.812 -0.431 1.00 15.00 C ATOM 230 O SER A 23 12.164 -1.992 -0.461 1.00 15.00 O ATOM 231 CB SER A 23 11.958 -0.234 2.024 1.00 15.00 C ATOM 232 OG SER A 23 12.327 -1.562 2.354 1.00 15.00 O ATOM 0 H SER A 23 11.255 1.864 0.902 1.00 15.00 H new ATOM 0 HA SER A 23 13.488 0.062 0.542 1.00 15.00 H new ATOM 0 HB2 SER A 23 12.402 0.455 2.742 1.00 15.00 H new ATOM 0 HB3 SER A 23 10.876 -0.127 2.106 1.00 15.00 H new ATOM 0 HG SER A 23 12.445 -2.083 1.532 1.00 15.00 H new ATOM 238 N GLY A 24 10.921 -0.313 -1.275 1.00 15.00 N ATOM 239 CA GLY A 24 10.306 -1.164 -2.282 1.00 15.00 C ATOM 240 C GLY A 24 9.216 -2.028 -1.686 1.00 15.00 C ATOM 241 O GLY A 24 9.313 -3.252 -1.668 1.00 15.00 O ATOM 0 H GLY A 24 10.610 0.658 -1.283 1.00 15.00 H new ATOM 0 HA2 GLY A 24 9.888 -0.546 -3.077 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.066 -1.798 -2.738 1.00 15.00 H new ATOM 245 N ARG A 25 8.184 -1.373 -1.189 1.00 15.00 N ATOM 246 CA ARG A 25 7.105 -2.043 -0.465 1.00 15.00 C ATOM 247 C ARG A 25 5.828 -1.251 -0.686 1.00 15.00 C ATOM 248 O ARG A 25 5.912 -0.037 -0.881 1.00 15.00 O ATOM 249 CB ARG A 25 7.483 -2.137 1.018 1.00 15.00 C ATOM 250 CG ARG A 25 7.757 -0.823 1.688 1.00 15.00 C ATOM 251 CD ARG A 25 8.780 -1.019 2.799 1.00 15.00 C ATOM 252 NE ARG A 25 8.409 -2.115 3.691 1.00 15.00 N ATOM 253 CZ ARG A 25 9.227 -3.109 4.052 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.490 -3.135 3.646 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 8.777 -4.083 4.826 1.00 15.00 N ATOM 0 H ARG A 25 8.064 -0.363 -1.272 1.00 15.00 H new ATOM 0 HA ARG A 25 6.946 -3.059 -0.826 1.00 15.00 H new ATOM 0 HB2 ARG A 25 6.676 -2.638 1.552 1.00 15.00 H new ATOM 0 HB3 ARG A 25 8.367 -2.767 1.113 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.130 -0.103 0.960 1.00 15.00 H new ATOM 0 HG3 ARG A 25 6.834 -0.413 2.098 1.00 15.00 H new ATOM 0 HD2 ARG A 25 9.758 -1.222 2.361 1.00 15.00 H new ATOM 0 HD3 ARG A 25 8.873 -0.098 3.374 1.00 15.00 H new ATOM 0 HE ARG A 25 7.460 -2.122 4.064 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.849 -2.390 3.050 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.101 -3.900 3.930 1.00 15.00 H new ATOM 0 HH21 ARG A 25 7.808 -4.074 5.146 1.00 15.00 H new ATOM 0 HH22 ARG A 25 9.399 -4.843 5.103 1.00 15.00 H new ATOM 269 N VAL A 26 4.640 -1.867 -0.678 1.00 15.00 N ATOM 270 CA VAL A 26 3.508 -1.123 -1.145 1.00 15.00 C ATOM 271 C VAL A 26 2.879 -0.428 0.029 1.00 15.00 C ATOM 272 O VAL A 26 2.574 -1.060 1.045 1.00 15.00 O ATOM 273 CB VAL A 26 2.472 -2.018 -1.857 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.372 -1.172 -2.479 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.146 -2.879 -2.913 1.00 15.00 C ATOM 0 H VAL A 26 4.460 -2.822 -0.369 1.00 15.00 H new ATOM 0 HA VAL A 26 3.850 -0.397 -1.882 1.00 15.00 H new ATOM 0 HB VAL A 26 2.020 -2.676 -1.115 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.651 -1.821 -2.976 1.00 15.00 H new ATOM 0 HG12 VAL A 26 0.868 -0.600 -1.700 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.807 -0.488 -3.207 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.400 -3.503 -3.404 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.627 -2.238 -3.652 1.00 15.00 H new ATOM 0 HG23 VAL A 26 3.896 -3.514 -2.441 1.00 15.00 H new ATOM 285 N TYR A 27 2.721 0.874 -0.057 1.00 15.00 N ATOM 286 CA TYR A 27 1.940 1.505 0.942 1.00 15.00 C ATOM 287 C TYR A 27 0.546 1.581 0.338 1.00 15.00 C ATOM 288 O TYR A 27 0.213 2.363 -0.582 1.00 15.00 O ATOM 289 CB TYR A 27 2.566 2.819 1.462 1.00 15.00 C ATOM 290 CG TYR A 27 2.563 3.957 0.502 1.00 15.00 C ATOM 291 CD1 TYR A 27 1.406 4.660 0.283 1.00 15.00 C ATOM 292 CD2 TYR A 27 3.709 4.316 -0.204 1.00 15.00 C ATOM 293 CE1 TYR A 27 1.369 5.675 -0.611 1.00 15.00 C ATOM 294 CE2 TYR A 27 3.692 5.325 -1.093 1.00 15.00 C ATOM 295 CZ TYR A 27 2.544 6.001 -1.313 1.00 15.00 C ATOM 296 OH TYR A 27 2.589 7.000 -2.231 1.00 15.00 O ATOM 0 H TYR A 27 3.109 1.480 -0.779 1.00 15.00 H new ATOM 0 HA TYR A 27 1.891 0.949 1.878 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.031 3.124 2.361 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.596 2.618 1.756 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.513 4.400 0.831 1.00 15.00 H new ATOM 0 HD2 TYR A 27 4.628 3.774 -0.034 1.00 15.00 H new ATOM 0 HE1 TYR A 27 0.455 6.224 -0.782 1.00 15.00 H new ATOM 0 HE2 TYR A 27 4.591 5.593 -1.628 1.00 15.00 H new ATOM 0 HH TYR A 27 3.494 7.064 -2.601 1.00 15.00 H new ATOM 306 N TYR A 28 -0.202 0.585 0.714 1.00 15.00 N ATOM 307 CA TYR A 28 -1.424 0.314 0.053 1.00 15.00 C ATOM 308 C TYR A 28 -2.479 0.736 1.053 1.00 15.00 C ATOM 309 O TYR A 28 -2.592 0.174 2.137 1.00 15.00 O ATOM 310 CB TYR A 28 -1.457 -1.176 -0.306 1.00 15.00 C ATOM 311 CG TYR A 28 -2.217 -1.511 -1.570 1.00 15.00 C ATOM 312 CD1 TYR A 28 -3.011 -0.578 -2.215 1.00 15.00 C ATOM 313 CD2 TYR A 28 -2.061 -2.759 -2.162 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.631 -0.878 -3.413 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.687 -3.071 -3.352 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.470 -2.126 -3.976 1.00 15.00 C ATOM 317 OH TYR A 28 -4.086 -2.429 -5.170 1.00 15.00 O ATOM 0 H TYR A 28 0.023 -0.050 1.480 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.576 0.842 -0.888 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.432 -1.532 -0.411 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.902 -1.725 0.524 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.148 0.399 -1.775 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.438 -3.499 -1.682 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.241 -0.136 -3.907 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.563 -4.050 -3.791 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.868 -3.349 -5.426 1.00 15.00 H new ATOM 327 N PHE A 29 -3.156 1.800 0.740 1.00 15.00 N ATOM 328 CA PHE A 29 -3.882 2.545 1.739 1.00 15.00 C ATOM 329 C PHE A 29 -5.369 2.282 1.666 1.00 15.00 C ATOM 330 O PHE A 29 -6.007 2.505 0.646 1.00 15.00 O ATOM 331 CB PHE A 29 -3.500 4.007 1.545 1.00 15.00 C ATOM 332 CG PHE A 29 -4.504 5.062 1.893 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.443 5.435 0.962 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.425 5.768 3.081 1.00 15.00 C ATOM 335 CE1 PHE A 29 -6.287 6.489 1.183 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.290 6.816 3.325 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.216 7.177 2.363 1.00 15.00 C ATOM 0 H PHE A 29 -3.224 2.178 -0.205 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.615 2.232 2.748 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.603 4.196 2.135 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.227 4.142 0.498 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -5.517 4.884 0.036 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -3.684 5.498 3.819 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -7.006 6.776 0.430 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.244 7.351 4.262 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.885 8.005 2.544 1.00 15.00 H new ATOM 347 N ASN A 30 -5.913 1.795 2.763 1.00 15.00 N ATOM 348 CA ASN A 30 -7.316 1.462 2.809 1.00 15.00 C ATOM 349 C ASN A 30 -8.115 2.671 3.265 1.00 15.00 C ATOM 350 O ASN A 30 -7.949 3.165 4.374 1.00 15.00 O ATOM 351 CB ASN A 30 -7.585 0.235 3.701 1.00 15.00 C ATOM 352 CG ASN A 30 -7.281 0.452 5.173 1.00 15.00 C ATOM 353 OD1 ASN A 30 -8.144 0.875 5.940 1.00 15.00 O ATOM 354 ND2 ASN A 30 -6.059 0.142 5.579 1.00 15.00 N ATOM 0 H ASN A 30 -5.404 1.623 3.630 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.639 1.189 1.804 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.631 -0.052 3.597 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.987 -0.601 3.338 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.805 0.251 6.561 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.372 -0.206 4.910 1.00 15.00 H new ATOM 361 N HIS A 31 -8.965 3.163 2.379 1.00 15.00 N ATOM 362 CA HIS A 31 -9.799 4.324 2.682 1.00 15.00 C ATOM 363 C HIS A 31 -11.030 3.908 3.486 1.00 15.00 C ATOM 364 O HIS A 31 -11.951 4.698 3.688 1.00 15.00 O ATOM 365 CB HIS A 31 -10.194 5.070 1.394 1.00 15.00 C ATOM 366 CG HIS A 31 -10.781 4.209 0.315 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.174 4.032 -0.912 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.926 3.489 0.272 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.922 3.243 -1.660 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.988 2.899 -0.965 1.00 15.00 N ATOM 0 H HIS A 31 -9.099 2.780 1.443 1.00 15.00 H new ATOM 0 HA HIS A 31 -9.218 5.013 3.294 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.914 5.847 1.649 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.311 5.571 0.997 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.655 3.396 1.064 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.699 2.932 -2.670 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.738 2.292 -1.294 1.00 15.00 H new ATOM 379 N ILE A 32 -11.023 2.666 3.957 1.00 15.00 N ATOM 380 CA ILE A 32 -12.072 2.170 4.835 1.00 15.00 C ATOM 381 C ILE A 32 -11.766 2.572 6.277 1.00 15.00 C ATOM 382 O ILE A 32 -12.536 3.292 6.912 1.00 15.00 O ATOM 383 CB ILE A 32 -12.204 0.634 4.743 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.459 0.196 3.293 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.320 0.138 5.651 1.00 15.00 C ATOM 386 CD1 ILE A 32 -13.718 0.780 2.685 1.00 15.00 C ATOM 0 H ILE A 32 -10.297 1.982 3.743 1.00 15.00 H new ATOM 0 HA ILE A 32 -13.017 2.612 4.518 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.265 0.191 5.075 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -11.604 0.485 2.681 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.522 -0.892 3.259 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.398 -0.946 5.573 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.099 0.412 6.682 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.264 0.592 5.349 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -13.827 0.423 1.661 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -14.583 0.470 3.271 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.651 1.868 2.685 1.00 15.00 H new ATOM 398 N THR A 33 -10.623 2.116 6.775 1.00 15.00 N ATOM 399 CA THR A 33 -10.171 2.460 8.117 1.00 15.00 C ATOM 400 C THR A 33 -9.318 3.731 8.073 1.00 15.00 C ATOM 401 O THR A 33 -9.058 4.363 9.101 1.00 15.00 O ATOM 402 CB THR A 33 -9.346 1.298 8.716 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.033 0.055 8.502 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.113 1.490 10.207 1.00 15.00 C ATOM 0 H THR A 33 -9.988 1.502 6.265 1.00 15.00 H new ATOM 0 HA THR A 33 -11.044 2.636 8.746 1.00 15.00 H new ATOM 0 HB THR A 33 -8.378 1.284 8.216 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.506 -0.679 8.881 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.530 0.655 10.595 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.570 2.420 10.374 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.072 1.533 10.723 1.00 15.00 H new ATOM 412 N ASN A 34 -8.908 4.091 6.855 1.00 15.00 N ATOM 413 CA ASN A 34 -8.025 5.231 6.598 1.00 15.00 C ATOM 414 C ASN A 34 -6.642 4.966 7.184 1.00 15.00 C ATOM 415 O ASN A 34 -6.259 5.524 8.214 1.00 15.00 O ATOM 416 CB ASN A 34 -8.619 6.545 7.128 1.00 15.00 C ATOM 417 CG ASN A 34 -7.843 7.774 6.679 1.00 15.00 C ATOM 418 OD1 ASN A 34 -8.064 8.290 5.582 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.959 8.274 7.528 1.00 15.00 N ATOM 0 H ASN A 34 -9.183 3.593 6.009 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.926 5.346 5.519 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.652 6.632 6.791 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.640 6.514 8.217 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -6.434 9.114 7.282 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -6.802 7.820 8.428 1.00 15.00 H new ATOM 426 N ALA A 35 -5.928 4.049 6.547 1.00 15.00 N ATOM 427 CA ALA A 35 -4.595 3.665 6.988 1.00 15.00 C ATOM 428 C ALA A 35 -3.745 3.223 5.806 1.00 15.00 C ATOM 429 O ALA A 35 -4.223 2.510 4.921 1.00 15.00 O ATOM 430 CB ALA A 35 -4.681 2.551 8.020 1.00 15.00 C ATOM 0 H ALA A 35 -6.253 3.554 5.717 1.00 15.00 H new ATOM 0 HA ALA A 35 -4.122 4.533 7.447 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.677 2.274 8.341 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.255 2.896 8.880 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.173 1.684 7.579 1.00 15.00 H new ATOM 436 N SER A 36 -2.493 3.643 5.793 1.00 15.00 N ATOM 437 CA SER A 36 -1.566 3.248 4.746 1.00 15.00 C ATOM 438 C SER A 36 -0.741 2.055 5.211 1.00 15.00 C ATOM 439 O SER A 36 0.018 2.160 6.174 1.00 15.00 O ATOM 440 CB SER A 36 -0.644 4.413 4.388 1.00 15.00 C ATOM 441 OG SER A 36 -1.390 5.570 4.040 1.00 15.00 O ATOM 0 H SER A 36 -2.092 4.261 6.499 1.00 15.00 H new ATOM 0 HA SER A 36 -2.134 2.967 3.859 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.007 4.638 5.233 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.000 4.128 3.556 1.00 15.00 H new ATOM 0 HG SER A 36 -0.776 6.300 3.817 1.00 15.00 H new ATOM 447 N GLN A 37 -0.896 0.915 4.549 1.00 15.00 N ATOM 448 CA GLN A 37 -0.166 -0.270 4.964 1.00 15.00 C ATOM 449 C GLN A 37 1.144 -0.397 4.190 1.00 15.00 C ATOM 450 O GLN A 37 1.150 -0.406 2.976 1.00 15.00 O ATOM 451 CB GLN A 37 -1.013 -1.556 4.823 1.00 15.00 C ATOM 452 CG GLN A 37 -1.216 -2.059 3.409 1.00 15.00 C ATOM 453 CD GLN A 37 -1.562 -3.537 3.381 1.00 15.00 C ATOM 454 OE1 GLN A 37 -1.261 -4.240 2.415 1.00 15.00 O ATOM 455 NE2 GLN A 37 -2.194 -4.021 4.441 1.00 15.00 N ATOM 0 H GLN A 37 -1.506 0.789 3.742 1.00 15.00 H new ATOM 0 HA GLN A 37 0.064 -0.152 6.023 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.539 -2.346 5.405 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.991 -1.375 5.268 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -2.014 -1.490 2.932 1.00 15.00 H new ATOM 0 HG3 GLN A 37 -0.310 -1.887 2.828 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -2.426 -3.406 5.221 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -2.448 -5.008 4.476 1.00 15.00 H new ATOM 464 N TRP A 38 2.232 -0.436 4.948 1.00 15.00 N ATOM 465 CA TRP A 38 3.584 -0.853 4.519 1.00 15.00 C ATOM 466 C TRP A 38 3.686 -2.062 3.551 1.00 15.00 C ATOM 467 O TRP A 38 4.772 -2.385 3.062 1.00 15.00 O ATOM 468 CB TRP A 38 4.456 -1.077 5.749 1.00 15.00 C ATOM 469 CG TRP A 38 5.211 0.144 6.187 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.291 0.729 7.416 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.043 0.910 5.341 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.208 1.753 7.384 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.663 1.880 6.103 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.330 0.844 4.003 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.569 2.749 5.532 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.188 1.690 3.443 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.808 2.621 4.182 1.00 15.00 C ATOM 0 H TRP A 38 2.207 -0.166 5.931 1.00 15.00 H new ATOM 0 HA TRP A 38 3.941 -0.023 3.909 1.00 15.00 H new ATOM 0 HB2 TRP A 38 3.827 -1.418 6.571 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.167 -1.876 5.538 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.720 0.433 8.284 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.498 2.320 8.180 1.00 15.00 H new ATOM 0 HE3 TRP A 38 5.851 0.092 3.393 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.072 3.501 6.121 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.388 1.627 2.383 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.513 3.287 3.707 1.00 15.00 H new ATOM 488 N GLU A 39 2.577 -2.716 3.319 1.00 15.00 N ATOM 489 CA GLU A 39 2.488 -4.141 2.997 1.00 15.00 C ATOM 490 C GLU A 39 2.296 -4.402 1.500 1.00 15.00 C ATOM 491 O GLU A 39 2.189 -3.480 0.696 1.00 15.00 O ATOM 492 CB GLU A 39 1.380 -4.814 3.805 1.00 15.00 C ATOM 493 CG GLU A 39 1.677 -4.885 5.293 1.00 15.00 C ATOM 494 CD GLU A 39 0.519 -5.435 6.098 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.150 -6.615 5.901 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 -0.030 -4.690 6.938 1.00 15.00 O ATOM 0 H GLU A 39 1.664 -2.262 3.347 1.00 15.00 H new ATOM 0 HA GLU A 39 3.446 -4.581 3.274 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.448 -4.269 3.654 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.225 -5.824 3.424 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.555 -5.511 5.454 1.00 15.00 H new ATOM 0 HG3 GLU A 39 1.925 -3.888 5.657 1.00 15.00 H new ATOM 503 N ARG A 40 2.570 -5.622 1.097 1.00 15.00 N ATOM 504 CA ARG A 40 2.084 -6.098 -0.193 1.00 15.00 C ATOM 505 C ARG A 40 1.187 -7.325 -0.019 1.00 15.00 C ATOM 506 O ARG A 40 1.645 -8.393 0.385 1.00 15.00 O ATOM 507 CB ARG A 40 3.287 -6.372 -1.103 1.00 15.00 C ATOM 508 CG ARG A 40 3.003 -7.163 -2.367 1.00 15.00 C ATOM 509 CD ARG A 40 4.308 -7.495 -3.073 1.00 15.00 C ATOM 510 NE ARG A 40 4.128 -8.390 -4.211 1.00 15.00 N ATOM 511 CZ ARG A 40 5.137 -8.910 -4.907 1.00 15.00 C ATOM 512 NH1 ARG A 40 6.388 -8.683 -4.531 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 4.896 -9.686 -5.957 1.00 15.00 N ATOM 0 H ARG A 40 3.117 -6.299 1.629 1.00 15.00 H new ATOM 0 HA ARG A 40 1.464 -5.335 -0.665 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.726 -5.416 -1.388 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.039 -6.908 -0.525 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.469 -8.081 -2.120 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.357 -6.587 -3.030 1.00 15.00 H new ATOM 0 HD2 ARG A 40 4.775 -6.571 -3.414 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.993 -7.955 -2.361 1.00 15.00 H new ATOM 0 HE ARG A 40 3.177 -8.631 -4.489 1.00 15.00 H new ATOM 0 HH11 ARG A 40 6.577 -8.110 -3.709 1.00 15.00 H new ATOM 0 HH12 ARG A 40 7.161 -9.081 -5.064 1.00 15.00 H new ATOM 0 HH21 ARG A 40 3.935 -9.886 -6.233 1.00 15.00 H new ATOM 0 HH22 ARG A 40 5.672 -10.082 -6.487 1.00 15.00 H new ATOM 527 N PRO A 41 -0.118 -7.163 -0.324 1.00 15.00 N ATOM 528 CA PRO A 41 -1.131 -8.214 -0.142 1.00 15.00 C ATOM 529 C PRO A 41 -1.142 -9.260 -1.256 1.00 15.00 C ATOM 530 O PRO A 41 -1.770 -10.309 -1.126 1.00 15.00 O ATOM 531 CB PRO A 41 -2.432 -7.416 -0.180 1.00 15.00 C ATOM 532 CG PRO A 41 -2.136 -6.326 -1.149 1.00 15.00 C ATOM 533 CD PRO A 41 -0.721 -5.918 -0.852 1.00 15.00 C ATOM 0 HA PRO A 41 -0.954 -8.787 0.768 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.271 -8.030 -0.508 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.691 -7.022 0.803 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.240 -6.673 -2.177 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.823 -5.489 -1.024 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.206 -5.568 -1.747 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.679 -5.109 -0.123 1.00 15.00 H new ATOM 607 N PRO B 177 -2.350 9.529 0.727 1.00 15.00 N ATOM 608 CA PRO B 177 -1.366 8.462 0.893 1.00 15.00 C ATOM 609 C PRO B 177 -0.217 8.542 -0.095 1.00 15.00 C ATOM 610 O PRO B 177 -0.395 8.226 -1.263 1.00 15.00 O ATOM 611 CB PRO B 177 -2.146 7.183 0.577 1.00 15.00 C ATOM 612 CG PRO B 177 -3.517 7.611 0.159 1.00 15.00 C ATOM 613 CD PRO B 177 -3.499 9.088 -0.068 1.00 15.00 C ATOM 0 HA PRO B 177 -0.929 8.516 1.890 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -1.658 6.618 -0.217 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.193 6.532 1.450 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -3.816 7.091 -0.751 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.246 7.354 0.928 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.378 9.333 -1.123 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.424 9.559 0.264 1.00 15.00 H new ATOM 621 N GLU B 178 0.931 9.032 0.367 1.00 15.00 N ATOM 622 CA GLU B 178 2.180 8.911 -0.379 1.00 15.00 C ATOM 623 C GLU B 178 3.408 8.853 0.541 1.00 15.00 C ATOM 624 O GLU B 178 3.722 9.827 1.223 1.00 15.00 O ATOM 625 CB GLU B 178 2.319 9.987 -1.467 1.00 15.00 C ATOM 626 CG GLU B 178 1.634 9.675 -2.783 1.00 15.00 C ATOM 627 CD GLU B 178 1.964 10.682 -3.863 1.00 15.00 C ATOM 628 OE1 GLU B 178 3.058 10.579 -4.465 1.00 15.00 O ATOM 629 OE2 GLU B 178 1.138 11.577 -4.124 1.00 15.00 O1- ATOM 0 H GLU B 178 1.021 9.519 1.259 1.00 15.00 H new ATOM 0 HA GLU B 178 2.135 7.952 -0.896 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.917 10.924 -1.081 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.379 10.150 -1.659 1.00 15.00 H new ATOM 0 HG2 GLU B 178 1.930 8.680 -3.116 1.00 15.00 H new ATOM 0 HG3 GLU B 178 0.555 9.652 -2.630 1.00 15.00 H new ATOM 653 N PRO B 180 5.423 6.235 3.125 1.00 15.00 N ATOM 654 CA PRO B 180 5.521 5.980 4.582 1.00 15.00 C ATOM 655 C PRO B 180 6.956 5.969 5.178 1.00 15.00 C ATOM 656 O PRO B 180 7.085 6.211 6.378 1.00 15.00 O ATOM 657 CB PRO B 180 5.026 4.524 4.760 1.00 15.00 C ATOM 658 CG PRO B 180 4.857 3.950 3.404 1.00 15.00 C ATOM 659 CD PRO B 180 5.201 4.999 2.385 1.00 15.00 C ATOM 0 HA PRO B 180 4.969 6.777 5.080 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.744 3.942 5.338 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.084 4.502 5.307 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.501 3.079 3.280 1.00 15.00 H new ATOM 0 HG3 PRO B 180 3.831 3.610 3.264 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.092 4.717 1.823 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.393 5.118 1.663 1.00 15.00 H new ATOM 667 N PRO B 181 8.044 5.652 4.386 1.00 15.00 N ATOM 668 CA PRO B 181 9.249 4.979 4.916 1.00 15.00 C ATOM 669 C PRO B 181 9.772 5.590 6.222 1.00 15.00 C ATOM 670 O PRO B 181 9.872 6.813 6.335 1.00 15.00 O ATOM 671 CB PRO B 181 10.304 5.170 3.818 1.00 15.00 C ATOM 672 CG PRO B 181 9.739 6.208 2.923 1.00 15.00 C ATOM 673 CD PRO B 181 8.265 5.985 2.974 1.00 15.00 C ATOM 0 HA PRO B 181 9.022 3.939 5.152 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.258 5.487 4.238 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.486 4.240 3.279 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.001 7.210 3.263 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.121 6.106 1.907 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.709 6.874 2.675 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.954 5.177 2.313 1.00 15.00 H new