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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 162:sc= -0.0947 (180deg=-0.46) USER MOD Single : A 20 SER OG : rot 84:sc= 1.02 USER MOD Single : A 22 SER OG : rot -150:sc= -0.267 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 19:sc= 0.343 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.46! C(o=-3.5!,f=-11!) USER MOD Single : A 31 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-0.56) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.237 X(o=-0.24,f=-0.011) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0212 USER MOD Single : A 37 GLN : amide:sc= -7.72! C(o=-7.7!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.824 -1.081 -0.830 1.00 15.00 N ATOM 73 CA GLY A 14 -10.495 0.066 -0.012 1.00 15.00 C ATOM 74 C GLY A 14 -9.060 0.497 -0.221 1.00 15.00 C ATOM 75 O GLY A 14 -8.520 1.276 0.551 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.164 0.892 -0.254 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.655 -0.176 1.039 1.00 15.00 H new ATOM 79 N TRP A 15 -8.484 0.025 -1.312 1.00 15.00 N ATOM 80 CA TRP A 15 -7.067 0.198 -1.617 1.00 15.00 C ATOM 81 C TRP A 15 -6.717 1.477 -2.419 1.00 15.00 C ATOM 82 O TRP A 15 -7.257 1.725 -3.499 1.00 15.00 O ATOM 83 CB TRP A 15 -6.576 -1.019 -2.413 1.00 15.00 C ATOM 84 CG TRP A 15 -5.995 -2.199 -1.647 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.839 -3.474 -2.124 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.383 -2.192 -0.342 1.00 15.00 C ATOM 87 NE1 TRP A 15 -5.109 -4.233 -1.235 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.829 -3.478 -0.126 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.234 -1.230 0.654 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -4.122 -3.803 1.045 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.563 -1.562 1.809 1.00 15.00 C ATOM 92 CH2 TRP A 15 -4.005 -2.828 1.990 1.00 15.00 C ATOM 0 H TRP A 15 -8.992 -0.498 -2.025 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.571 0.298 -0.652 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.413 -1.388 -3.006 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.817 -0.673 -3.115 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.232 -3.833 -3.063 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.823 -5.201 -1.379 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.639 -0.238 0.522 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.690 -4.782 1.189 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.466 -0.826 2.593 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.467 -3.041 2.902 1.00 15.00 H new ATOM 103 N GLU A 16 -5.792 2.272 -1.856 1.00 15.00 N ATOM 104 CA GLU A 16 -5.066 3.337 -2.576 1.00 15.00 C ATOM 105 C GLU A 16 -3.605 2.882 -2.738 1.00 15.00 C ATOM 106 O GLU A 16 -2.972 2.502 -1.752 1.00 15.00 O ATOM 107 CB GLU A 16 -5.118 4.667 -1.784 1.00 15.00 C ATOM 108 CG GLU A 16 -4.372 5.824 -2.435 1.00 15.00 C ATOM 109 CD GLU A 16 -4.767 6.034 -3.887 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.318 5.256 -4.757 1.00 15.00 O ATOM 111 OE2 GLU A 16 -5.544 6.971 -4.165 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.522 2.194 -0.875 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.527 3.509 -3.548 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.161 4.954 -1.650 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.704 4.499 -0.790 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.567 6.738 -1.874 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.300 5.637 -2.378 1.00 15.00 H new ATOM 118 N LYS A 17 -3.055 2.926 -3.954 1.00 15.00 N ATOM 119 CA LYS A 17 -1.781 2.246 -4.217 1.00 15.00 C ATOM 120 C LYS A 17 -0.678 3.152 -4.754 1.00 15.00 C ATOM 121 O LYS A 17 -0.871 3.882 -5.723 1.00 15.00 O ATOM 122 CB LYS A 17 -1.970 1.117 -5.235 1.00 15.00 C ATOM 123 CG LYS A 17 -0.739 0.236 -5.392 1.00 15.00 C ATOM 124 CD LYS A 17 -0.960 -0.872 -6.407 1.00 15.00 C ATOM 125 CE LYS A 17 0.228 -1.822 -6.445 1.00 15.00 C ATOM 126 NZ LYS A 17 0.020 -2.940 -7.401 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.458 3.412 -4.755 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.469 1.873 -3.242 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.814 0.499 -4.929 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.225 1.549 -6.203 1.00 15.00 H new ATOM 0 HG2 LYS A 17 0.108 0.848 -5.702 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.481 -0.202 -4.428 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -1.865 -1.425 -6.155 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.116 -0.439 -7.395 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.125 -1.269 -6.724 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.400 -2.226 -5.447 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 0.853 -3.562 -7.394 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -0.821 -3.484 -7.121 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -0.119 -2.557 -8.358 1.00 15.00 H new ATOM 140 N ARG A 18 0.475 3.060 -4.105 1.00 15.00 N ATOM 141 CA ARG A 18 1.775 3.342 -4.726 1.00 15.00 C ATOM 142 C ARG A 18 2.762 2.392 -4.065 1.00 15.00 C ATOM 143 O ARG A 18 2.603 2.029 -2.890 1.00 15.00 O ATOM 144 CB ARG A 18 2.310 4.782 -4.537 1.00 15.00 C ATOM 145 CG ARG A 18 1.656 5.923 -5.311 1.00 15.00 C ATOM 146 CD ARG A 18 1.358 5.546 -6.752 1.00 15.00 C ATOM 147 NE ARG A 18 1.714 6.625 -7.671 1.00 15.00 N ATOM 148 CZ ARG A 18 2.013 6.443 -8.954 1.00 15.00 C ATOM 149 NH1 ARG A 18 1.951 5.228 -9.493 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 2.373 7.476 -9.703 1.00 15.00 N ATOM 0 H ARG A 18 0.542 2.786 -3.125 1.00 15.00 H new ATOM 0 HA ARG A 18 1.655 3.217 -5.802 1.00 15.00 H new ATOM 0 HB2 ARG A 18 2.240 5.022 -3.476 1.00 15.00 H new ATOM 0 HB3 ARG A 18 3.369 4.775 -4.793 1.00 15.00 H new ATOM 0 HG2 ARG A 18 0.730 6.212 -4.814 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.312 6.794 -5.294 1.00 15.00 H new ATOM 0 HD2 ARG A 18 1.911 4.645 -7.015 1.00 15.00 H new ATOM 0 HD3 ARG A 18 0.299 5.312 -6.857 1.00 15.00 H new ATOM 0 HE ARG A 18 1.734 7.577 -7.306 1.00 15.00 H new ATOM 0 HH11 ARG A 18 1.673 4.430 -8.922 1.00 15.00 H new ATOM 0 HH12 ARG A 18 2.181 5.095 -10.478 1.00 15.00 H new ATOM 0 HH21 ARG A 18 2.421 8.410 -9.295 1.00 15.00 H new ATOM 0 HH22 ARG A 18 2.602 7.337 -10.687 1.00 15.00 H new ATOM 164 N MET A 19 3.785 1.999 -4.770 1.00 15.00 N ATOM 165 CA MET A 19 4.801 1.182 -4.146 1.00 15.00 C ATOM 166 C MET A 19 5.842 2.112 -3.553 1.00 15.00 C ATOM 167 O MET A 19 6.126 3.164 -4.123 1.00 15.00 O ATOM 168 CB MET A 19 5.431 0.218 -5.159 1.00 15.00 C ATOM 169 CG MET A 19 6.114 0.901 -6.333 1.00 15.00 C ATOM 170 SD MET A 19 6.884 -0.273 -7.467 1.00 15.00 S ATOM 171 CE MET A 19 5.450 -1.159 -8.078 1.00 15.00 C ATOM 0 H MET A 19 3.941 2.221 -5.753 1.00 15.00 H new ATOM 0 HA MET A 19 4.360 0.567 -3.362 1.00 15.00 H new ATOM 0 HB2 MET A 19 6.160 -0.407 -4.643 1.00 15.00 H new ATOM 0 HB3 MET A 19 4.656 -0.446 -5.541 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.382 1.499 -6.876 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.872 1.589 -5.958 1.00 15.00 H new ATOM 0 HE1 MET A 19 5.710 -1.681 -8.999 1.00 15.00 H new ATOM 0 HE2 MET A 19 5.123 -1.882 -7.330 1.00 15.00 H new ATOM 0 HE3 MET A 19 4.644 -0.453 -8.277 1.00 15.00 H new ATOM 181 N SER A 20 6.434 1.720 -2.437 1.00 15.00 N ATOM 182 CA SER A 20 7.315 2.617 -1.722 1.00 15.00 C ATOM 183 C SER A 20 8.705 2.436 -2.265 1.00 15.00 C ATOM 184 O SER A 20 9.341 1.383 -2.085 1.00 15.00 O ATOM 185 CB SER A 20 7.286 2.336 -0.221 1.00 15.00 C ATOM 186 OG SER A 20 5.958 2.129 0.226 1.00 15.00 O ATOM 0 H SER A 20 6.321 0.799 -2.014 1.00 15.00 H new ATOM 0 HA SER A 20 6.985 3.646 -1.864 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.890 1.456 0.001 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.730 3.172 0.319 1.00 15.00 H new ATOM 0 HG SER A 20 5.700 1.197 0.066 1.00 15.00 H new ATOM 192 N ARG A 21 9.133 3.482 -2.955 1.00 15.00 N ATOM 193 CA ARG A 21 10.283 3.451 -3.837 1.00 15.00 C ATOM 194 C ARG A 21 11.583 3.395 -3.054 1.00 15.00 C ATOM 195 O ARG A 21 12.641 3.091 -3.606 1.00 15.00 O ATOM 196 CB ARG A 21 10.242 4.697 -4.726 1.00 15.00 C ATOM 197 CG ARG A 21 8.874 4.931 -5.351 1.00 15.00 C ATOM 198 CD ARG A 21 8.712 6.360 -5.836 1.00 15.00 C ATOM 199 NE ARG A 21 8.598 7.293 -4.718 1.00 15.00 N ATOM 200 CZ ARG A 21 8.021 8.489 -4.790 1.00 15.00 C ATOM 201 NH1 ARG A 21 7.557 8.952 -5.944 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 7.922 9.228 -3.697 1.00 15.00 N ATOM 0 H ARG A 21 8.679 4.394 -2.915 1.00 15.00 H new ATOM 0 HA ARG A 21 10.242 2.551 -4.450 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.520 5.569 -4.134 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.986 4.598 -5.517 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.734 4.246 -6.187 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.097 4.705 -4.620 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.566 6.635 -6.455 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.825 6.434 -6.465 1.00 15.00 H new ATOM 0 HE ARG A 21 8.988 7.007 -3.820 1.00 15.00 H new ATOM 0 HH11 ARG A 21 7.641 8.389 -6.790 1.00 15.00 H new ATOM 0 HH12 ARG A 21 7.117 9.871 -5.985 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.286 8.879 -2.811 1.00 15.00 H new ATOM 0 HH22 ARG A 21 7.481 10.147 -3.741 1.00 15.00 H new ATOM 216 N SER A 22 11.502 3.711 -1.773 1.00 15.00 N ATOM 217 CA SER A 22 12.666 3.674 -0.910 1.00 15.00 C ATOM 218 C SER A 22 13.051 2.231 -0.555 1.00 15.00 C ATOM 219 O SER A 22 14.077 1.718 -1.004 1.00 15.00 O ATOM 220 CB SER A 22 12.387 4.480 0.360 1.00 15.00 C ATOM 221 OG SER A 22 11.922 5.787 0.043 1.00 15.00 O ATOM 0 H SER A 22 10.640 3.996 -1.309 1.00 15.00 H new ATOM 0 HA SER A 22 13.507 4.118 -1.443 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.644 3.963 0.967 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.296 4.549 0.958 1.00 15.00 H new ATOM 0 HG SER A 22 12.193 6.411 0.749 1.00 15.00 H new ATOM 227 N SER A 23 12.214 1.576 0.242 1.00 15.00 N ATOM 228 CA SER A 23 12.534 0.249 0.757 1.00 15.00 C ATOM 229 C SER A 23 12.038 -0.885 -0.151 1.00 15.00 C ATOM 230 O SER A 23 12.375 -2.046 0.068 1.00 15.00 O ATOM 231 CB SER A 23 11.942 0.093 2.155 1.00 15.00 C ATOM 232 OG SER A 23 12.201 1.242 2.941 1.00 15.00 O ATOM 0 H SER A 23 11.311 1.941 0.545 1.00 15.00 H new ATOM 0 HA SER A 23 13.621 0.169 0.790 1.00 15.00 H new ATOM 0 HB2 SER A 23 10.867 -0.070 2.084 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.366 -0.787 2.638 1.00 15.00 H new ATOM 0 HG SER A 23 11.812 1.123 3.833 1.00 15.00 H new ATOM 238 N GLY A 24 11.224 -0.559 -1.150 1.00 15.00 N ATOM 239 CA GLY A 24 10.670 -1.594 -2.015 1.00 15.00 C ATOM 240 C GLY A 24 9.601 -2.416 -1.311 1.00 15.00 C ATOM 241 O GLY A 24 9.714 -3.637 -1.185 1.00 15.00 O ATOM 0 H GLY A 24 10.938 0.393 -1.378 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.244 -1.132 -2.905 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.471 -2.253 -2.350 1.00 15.00 H new ATOM 245 N ARG A 25 8.564 -1.735 -0.845 1.00 15.00 N ATOM 246 CA ARG A 25 7.477 -2.364 -0.074 1.00 15.00 C ATOM 247 C ARG A 25 6.201 -1.572 -0.343 1.00 15.00 C ATOM 248 O ARG A 25 6.315 -0.382 -0.600 1.00 15.00 O ATOM 249 CB ARG A 25 7.861 -2.359 1.410 1.00 15.00 C ATOM 250 CG ARG A 25 8.104 -1.003 1.990 1.00 15.00 C ATOM 251 CD ARG A 25 9.048 -1.118 3.179 1.00 15.00 C ATOM 252 NE ARG A 25 8.630 -2.157 4.120 1.00 15.00 N ATOM 253 CZ ARG A 25 9.460 -3.056 4.651 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.755 -3.024 4.359 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 8.989 -3.986 5.470 1.00 15.00 N ATOM 0 H ARG A 25 8.443 -0.732 -0.985 1.00 15.00 H new ATOM 0 HA ARG A 25 7.311 -3.401 -0.367 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.067 -2.845 1.978 1.00 15.00 H new ATOM 0 HB3 ARG A 25 8.760 -2.961 1.540 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.533 -0.345 1.234 1.00 15.00 H new ATOM 0 HG3 ARG A 25 7.161 -0.556 2.304 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.054 -1.338 2.822 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.096 -0.160 3.696 1.00 15.00 H new ATOM 0 HE ARG A 25 7.646 -2.196 4.386 1.00 15.00 H new ATOM 0 HH11 ARG A 25 11.118 -2.310 3.727 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.387 -3.713 4.767 1.00 15.00 H new ATOM 0 HH21 ARG A 25 7.994 -4.013 5.693 1.00 15.00 H new ATOM 0 HH22 ARG A 25 9.622 -4.675 5.877 1.00 15.00 H new ATOM 269 N VAL A 26 4.983 -2.148 -0.311 1.00 15.00 N ATOM 270 CA VAL A 26 3.893 -1.395 -0.859 1.00 15.00 C ATOM 271 C VAL A 26 3.231 -0.623 0.248 1.00 15.00 C ATOM 272 O VAL A 26 2.880 -1.186 1.284 1.00 15.00 O ATOM 273 CB VAL A 26 2.862 -2.295 -1.576 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.776 -1.456 -2.230 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.546 -3.180 -2.608 1.00 15.00 C ATOM 0 H VAL A 26 4.759 -3.069 0.066 1.00 15.00 H new ATOM 0 HA VAL A 26 4.292 -0.713 -1.610 1.00 15.00 H new ATOM 0 HB VAL A 26 2.395 -2.936 -0.829 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.061 -2.111 -2.729 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.261 -0.870 -1.469 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.226 -0.785 -2.962 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.802 -3.806 -3.101 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.044 -2.556 -3.350 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.282 -3.813 -2.113 1.00 15.00 H new ATOM 285 N TYR A 27 3.084 0.666 0.076 1.00 15.00 N ATOM 286 CA TYR A 27 2.223 1.352 0.974 1.00 15.00 C ATOM 287 C TYR A 27 0.887 1.255 0.277 1.00 15.00 C ATOM 288 O TYR A 27 0.716 1.689 -0.884 1.00 15.00 O ATOM 289 CB TYR A 27 2.650 2.805 1.267 1.00 15.00 C ATOM 290 CG TYR A 27 2.043 3.776 0.316 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.705 4.148 0.434 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.760 4.219 -0.763 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.113 4.944 -0.507 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.172 4.991 -1.707 1.00 15.00 C ATOM 295 CZ TYR A 27 0.851 5.353 -1.586 1.00 15.00 C ATOM 296 OH TYR A 27 0.267 6.097 -2.572 1.00 15.00 O ATOM 0 H TYR A 27 3.531 1.231 -0.646 1.00 15.00 H new ATOM 0 HA TYR A 27 2.225 0.916 1.973 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.361 3.068 2.285 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.736 2.880 1.215 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.128 3.803 1.280 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.802 3.951 -0.862 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.919 5.245 -0.401 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.744 5.325 -2.560 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.556 6.505 -2.230 1.00 15.00 H new ATOM 306 N TYR A 28 -0.020 0.582 0.898 1.00 15.00 N ATOM 307 CA TYR A 28 -1.254 0.333 0.253 1.00 15.00 C ATOM 308 C TYR A 28 -2.303 0.744 1.264 1.00 15.00 C ATOM 309 O TYR A 28 -2.404 0.169 2.341 1.00 15.00 O ATOM 310 CB TYR A 28 -1.301 -1.148 -0.132 1.00 15.00 C ATOM 311 CG TYR A 28 -2.085 -1.432 -1.386 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.968 -0.507 -1.911 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.882 -2.617 -2.087 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.629 -0.749 -3.096 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.548 -2.872 -3.268 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.418 -1.934 -3.770 1.00 15.00 C ATOM 317 OH TYR A 28 -4.077 -2.177 -4.953 1.00 15.00 O ATOM 0 H TYR A 28 0.071 0.200 1.840 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.412 0.885 -0.673 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.282 -1.511 -0.264 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.737 -1.713 0.692 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.143 0.420 -1.384 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.190 -3.350 -1.699 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.310 -0.013 -3.496 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.387 -3.801 -3.794 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.815 -3.056 -5.299 1.00 15.00 H new ATOM 327 N PHE A 29 -2.991 1.812 0.973 1.00 15.00 N ATOM 328 CA PHE A 29 -3.769 2.496 1.982 1.00 15.00 C ATOM 329 C PHE A 29 -5.244 2.166 1.895 1.00 15.00 C ATOM 330 O PHE A 29 -5.918 2.489 0.923 1.00 15.00 O ATOM 331 CB PHE A 29 -3.470 3.991 1.862 1.00 15.00 C ATOM 332 CG PHE A 29 -4.565 4.939 2.246 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.822 5.284 3.561 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.291 5.541 1.250 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.793 6.228 3.854 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.259 6.467 1.526 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.510 6.817 2.824 1.00 15.00 C ATOM 0 H PHE A 29 -3.033 2.233 0.045 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.482 2.154 2.976 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.599 4.212 2.479 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.190 4.198 0.829 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -4.265 4.817 4.360 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.093 5.277 0.222 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -5.990 6.504 4.879 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -6.822 6.919 0.723 1.00 15.00 H new ATOM 0 HZ PHE A 29 -7.268 7.553 3.047 1.00 15.00 H new ATOM 347 N ASN A 30 -5.725 1.489 2.926 1.00 15.00 N ATOM 348 CA ASN A 30 -7.118 1.103 2.997 1.00 15.00 C ATOM 349 C ASN A 30 -7.902 2.195 3.708 1.00 15.00 C ATOM 350 O ASN A 30 -7.703 2.444 4.897 1.00 15.00 O ATOM 351 CB ASN A 30 -7.279 -0.240 3.718 1.00 15.00 C ATOM 352 CG ASN A 30 -8.662 -0.838 3.529 1.00 15.00 C ATOM 353 OD1 ASN A 30 -9.639 -0.121 3.309 1.00 15.00 O ATOM 354 ND2 ASN A 30 -8.752 -2.159 3.618 1.00 15.00 N ATOM 0 H ASN A 30 -5.165 1.196 3.727 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.507 0.980 1.986 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -6.530 -0.940 3.347 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.088 -0.103 4.782 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -9.656 -2.618 3.503 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -7.917 -2.716 3.802 1.00 15.00 H new ATOM 361 N HIS A 31 -8.789 2.849 2.976 1.00 15.00 N ATOM 362 CA HIS A 31 -9.481 4.022 3.494 1.00 15.00 C ATOM 363 C HIS A 31 -10.582 3.663 4.494 1.00 15.00 C ATOM 364 O HIS A 31 -11.224 4.553 5.047 1.00 15.00 O ATOM 365 CB HIS A 31 -10.051 4.879 2.351 1.00 15.00 C ATOM 366 CG HIS A 31 -11.079 4.198 1.497 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.830 3.784 0.206 1.00 15.00 N ATOM 368 CD2 HIS A 31 -12.374 3.885 1.744 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.925 3.248 -0.302 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.873 3.297 0.613 1.00 15.00 N ATOM 0 H HIS A 31 -9.048 2.590 2.024 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.736 4.607 4.033 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.494 5.778 2.778 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.227 5.201 1.714 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.912 4.066 2.663 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -12.026 2.840 -1.297 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -13.826 2.952 0.497 1.00 15.00 H new ATOM 379 N ILE A 32 -10.816 2.373 4.733 1.00 15.00 N ATOM 380 CA ILE A 32 -11.788 1.984 5.752 1.00 15.00 C ATOM 381 C ILE A 32 -11.130 1.995 7.131 1.00 15.00 C ATOM 382 O ILE A 32 -11.760 2.338 8.129 1.00 15.00 O ATOM 383 CB ILE A 32 -12.441 0.603 5.480 1.00 15.00 C ATOM 384 CG1 ILE A 32 -11.437 -0.539 5.662 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.038 0.570 4.076 1.00 15.00 C ATOM 386 CD1 ILE A 32 -12.042 -1.920 5.500 1.00 15.00 C ATOM 0 H ILE A 32 -10.360 1.599 4.250 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.592 2.719 5.717 1.00 15.00 H new ATOM 0 HB ILE A 32 -13.239 0.460 6.209 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -10.630 -0.419 4.939 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -10.990 -0.463 6.653 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.493 -0.404 3.897 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.797 1.347 3.985 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -12.251 0.743 3.342 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -11.269 -2.675 5.643 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -12.829 -2.062 6.241 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -12.463 -2.018 4.499 1.00 15.00 H new ATOM 398 N THR A 33 -9.860 1.607 7.178 1.00 15.00 N ATOM 399 CA THR A 33 -9.077 1.709 8.399 1.00 15.00 C ATOM 400 C THR A 33 -8.367 3.064 8.460 1.00 15.00 C ATOM 401 O THR A 33 -7.899 3.486 9.519 1.00 15.00 O ATOM 402 CB THR A 33 -8.052 0.552 8.517 1.00 15.00 C ATOM 403 OG1 THR A 33 -7.321 0.650 9.746 1.00 15.00 O ATOM 404 CG2 THR A 33 -7.074 0.551 7.352 1.00 15.00 C ATOM 0 H THR A 33 -9.353 1.219 6.383 1.00 15.00 H new ATOM 0 HA THR A 33 -9.761 1.629 9.244 1.00 15.00 H new ATOM 0 HB THR A 33 -8.616 -0.381 8.499 1.00 15.00 H new ATOM 0 HG1 THR A 33 -6.680 -0.089 9.805 1.00 15.00 H new ATOM 0 HG21 THR A 33 -6.371 -0.273 7.468 1.00 15.00 H new ATOM 0 HG22 THR A 33 -7.622 0.432 6.417 1.00 15.00 H new ATOM 0 HG23 THR A 33 -6.528 1.494 7.335 1.00 15.00 H new ATOM 412 N ASN A 34 -8.293 3.731 7.301 1.00 15.00 N ATOM 413 CA ASN A 34 -7.666 5.054 7.175 1.00 15.00 C ATOM 414 C ASN A 34 -6.166 4.956 7.460 1.00 15.00 C ATOM 415 O ASN A 34 -5.530 5.914 7.895 1.00 15.00 O ATOM 416 CB ASN A 34 -8.342 6.062 8.120 1.00 15.00 C ATOM 417 CG ASN A 34 -8.140 7.508 7.689 1.00 15.00 C ATOM 418 OD1 ASN A 34 -8.902 8.035 6.881 1.00 15.00 O ATOM 419 ND2 ASN A 34 -7.126 8.169 8.231 1.00 15.00 N ATOM 0 H ASN A 34 -8.666 3.369 6.424 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.798 5.410 6.153 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.410 5.848 8.167 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.946 5.930 9.127 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -6.960 9.144 7.980 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -6.512 7.703 8.899 1.00 15.00 H new ATOM 426 N ALA A 35 -5.592 3.800 7.159 1.00 15.00 N ATOM 427 CA ALA A 35 -4.188 3.557 7.443 1.00 15.00 C ATOM 428 C ALA A 35 -3.443 3.084 6.197 1.00 15.00 C ATOM 429 O ALA A 35 -3.963 2.287 5.412 1.00 15.00 O ATOM 430 CB ALA A 35 -4.046 2.542 8.568 1.00 15.00 C ATOM 0 H ALA A 35 -6.077 3.018 6.719 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.740 4.499 7.760 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -2.989 2.369 8.771 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -4.530 2.925 9.467 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.517 1.604 8.274 1.00 15.00 H new ATOM 436 N SER A 36 -2.233 3.592 6.020 1.00 15.00 N ATOM 437 CA SER A 36 -1.384 3.187 4.914 1.00 15.00 C ATOM 438 C SER A 36 -0.510 2.014 5.335 1.00 15.00 C ATOM 439 O SER A 36 0.310 2.143 6.245 1.00 15.00 O ATOM 440 CB SER A 36 -0.513 4.366 4.467 1.00 15.00 C ATOM 441 OG SER A 36 -1.303 5.515 4.207 1.00 15.00 O ATOM 0 H SER A 36 -1.816 4.291 6.635 1.00 15.00 H new ATOM 0 HA SER A 36 -2.009 2.876 4.077 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.221 4.593 5.240 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.042 4.092 3.570 1.00 15.00 H new ATOM 0 HG SER A 36 -0.724 6.253 3.925 1.00 15.00 H new ATOM 447 N GLN A 37 -0.688 0.864 4.695 1.00 15.00 N ATOM 448 CA GLN A 37 0.067 -0.313 5.084 1.00 15.00 C ATOM 449 C GLN A 37 1.382 -0.403 4.311 1.00 15.00 C ATOM 450 O GLN A 37 1.391 -0.407 3.099 1.00 15.00 O ATOM 451 CB GLN A 37 -0.749 -1.609 4.902 1.00 15.00 C ATOM 452 CG GLN A 37 -0.965 -2.029 3.461 1.00 15.00 C ATOM 453 CD GLN A 37 -1.294 -3.500 3.329 1.00 15.00 C ATOM 454 OE1 GLN A 37 -1.902 -4.099 4.212 1.00 15.00 O ATOM 455 NE2 GLN A 37 -0.877 -4.101 2.228 1.00 15.00 N ATOM 0 H GLN A 37 -1.336 0.725 3.920 1.00 15.00 H new ATOM 0 HA GLN A 37 0.292 -0.208 6.145 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.242 -2.417 5.429 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.721 -1.479 5.377 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.775 -1.439 3.032 1.00 15.00 H new ATOM 0 HG3 GLN A 37 -0.068 -1.807 2.883 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -0.375 -3.570 1.516 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.057 -5.095 2.090 1.00 15.00 H new ATOM 464 N TRP A 38 2.464 -0.417 5.069 1.00 15.00 N ATOM 465 CA TRP A 38 3.828 -0.822 4.658 1.00 15.00 C ATOM 466 C TRP A 38 3.938 -2.085 3.759 1.00 15.00 C ATOM 467 O TRP A 38 5.017 -2.435 3.271 1.00 15.00 O ATOM 468 CB TRP A 38 4.693 -0.956 5.896 1.00 15.00 C ATOM 469 CG TRP A 38 5.402 0.310 6.260 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.365 1.025 7.420 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.273 1.007 5.403 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.268 2.057 7.357 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.820 2.066 6.111 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.663 0.810 4.102 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.749 2.897 5.530 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.546 1.625 3.530 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.089 2.644 4.219 1.00 15.00 C ATOM 0 H TRP A 38 2.429 -0.132 6.048 1.00 15.00 H new ATOM 0 HA TRP A 38 4.183 -0.026 4.004 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.071 -1.270 6.734 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.429 -1.743 5.733 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.722 0.812 8.261 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.488 2.706 8.113 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.250 -0.013 3.538 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.194 3.714 6.079 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.830 1.466 2.500 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.811 3.282 3.731 1.00 15.00 H new ATOM 488 N GLU A 39 2.827 -2.744 3.595 1.00 15.00 N ATOM 489 CA GLU A 39 2.687 -4.173 3.341 1.00 15.00 C ATOM 490 C GLU A 39 2.424 -4.473 1.859 1.00 15.00 C ATOM 491 O GLU A 39 2.368 -3.567 1.033 1.00 15.00 O ATOM 492 CB GLU A 39 1.595 -4.783 4.219 1.00 15.00 C ATOM 493 CG GLU A 39 1.889 -4.690 5.708 1.00 15.00 C ATOM 494 CD GLU A 39 3.221 -5.310 6.079 1.00 15.00 C ATOM 495 OE1 GLU A 39 3.418 -6.515 5.813 1.00 15.00 O ATOM 496 OE2 GLU A 39 4.078 -4.593 6.643 1.00 15.00 O1- ATOM 0 H GLU A 39 1.922 -2.274 3.636 1.00 15.00 H new ATOM 0 HA GLU A 39 3.638 -4.637 3.602 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.650 -4.280 4.011 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.465 -5.831 3.947 1.00 15.00 H new ATOM 0 HG2 GLU A 39 1.883 -3.643 6.011 1.00 15.00 H new ATOM 0 HG3 GLU A 39 1.094 -5.187 6.263 1.00 15.00 H new ATOM 503 N ARG A 40 2.626 -5.711 1.471 1.00 15.00 N ATOM 504 CA ARG A 40 1.979 -6.199 0.252 1.00 15.00 C ATOM 505 C ARG A 40 1.056 -7.374 0.581 1.00 15.00 C ATOM 506 O ARG A 40 1.496 -8.401 1.090 1.00 15.00 O ATOM 507 CB ARG A 40 3.034 -6.587 -0.791 1.00 15.00 C ATOM 508 CG ARG A 40 2.471 -7.089 -2.111 1.00 15.00 C ATOM 509 CD ARG A 40 3.596 -7.414 -3.081 1.00 15.00 C ATOM 510 NE ARG A 40 3.117 -7.933 -4.361 1.00 15.00 N ATOM 511 CZ ARG A 40 3.932 -8.290 -5.354 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.245 -8.154 -5.212 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 3.441 -8.791 -6.482 1.00 15.00 N ATOM 0 H ARG A 40 3.213 -6.389 1.957 1.00 15.00 H new ATOM 0 HA ARG A 40 1.369 -5.402 -0.174 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.666 -5.721 -0.988 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.675 -7.360 -0.368 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.863 -7.977 -1.939 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.816 -6.333 -2.545 1.00 15.00 H new ATOM 0 HD2 ARG A 40 4.186 -6.515 -3.258 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.261 -8.147 -2.624 1.00 15.00 H new ATOM 0 HE ARG A 40 2.111 -8.026 -4.501 1.00 15.00 H new ATOM 0 HH11 ARG A 40 5.628 -7.777 -4.345 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.871 -8.426 -5.970 1.00 15.00 H new ATOM 0 HH21 ARG A 40 2.434 -8.905 -6.593 1.00 15.00 H new ATOM 0 HH22 ARG A 40 4.071 -9.062 -7.237 1.00 15.00 H new ATOM 527 N PRO A 41 -0.253 -7.224 0.288 1.00 15.00 N ATOM 528 CA PRO A 41 -1.274 -8.225 0.638 1.00 15.00 C ATOM 529 C PRO A 41 -1.283 -9.421 -0.313 1.00 15.00 C ATOM 530 O PRO A 41 -1.931 -10.436 -0.054 1.00 15.00 O ATOM 531 CB PRO A 41 -2.572 -7.432 0.478 1.00 15.00 C ATOM 532 CG PRO A 41 -2.271 -6.508 -0.648 1.00 15.00 C ATOM 533 CD PRO A 41 -0.853 -6.066 -0.417 1.00 15.00 C ATOM 0 HA PRO A 41 -1.109 -8.651 1.627 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.416 -8.083 0.250 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.826 -6.888 1.388 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.377 -7.010 -1.610 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.954 -5.658 -0.655 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.339 -5.854 -1.354 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.806 -5.159 0.185 1.00 15.00 H new ATOM 607 N PRO B 177 -2.331 9.879 0.481 1.00 15.00 N ATOM 608 CA PRO B 177 -1.545 8.689 0.774 1.00 15.00 C ATOM 609 C PRO B 177 -0.544 8.345 -0.318 1.00 15.00 C ATOM 610 O PRO B 177 -0.953 7.906 -1.379 1.00 15.00 O ATOM 611 CB PRO B 177 -2.592 7.564 0.828 1.00 15.00 C ATOM 612 CG PRO B 177 -3.899 8.151 0.372 1.00 15.00 C ATOM 613 CD PRO B 177 -3.628 9.539 -0.127 1.00 15.00 C ATOM 0 HA PRO B 177 -0.965 8.834 1.686 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.298 6.734 0.186 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.680 7.169 1.840 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.338 7.540 -0.417 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.615 8.173 1.193 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.581 9.572 -1.216 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.409 10.235 0.179 1.00 15.00 H new ATOM 621 N GLU B 178 0.737 8.699 -0.116 1.00 15.00 N ATOM 622 CA GLU B 178 1.846 8.065 -0.847 1.00 15.00 C ATOM 623 C GLU B 178 3.151 8.067 -0.018 1.00 15.00 C ATOM 624 O GLU B 178 3.386 9.009 0.737 1.00 15.00 O ATOM 625 CB GLU B 178 2.026 8.687 -2.253 1.00 15.00 C ATOM 626 CG GLU B 178 3.319 8.303 -2.967 1.00 15.00 C ATOM 627 CD GLU B 178 3.535 9.092 -4.242 1.00 15.00 C ATOM 628 OE1 GLU B 178 4.064 10.221 -4.165 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 3.175 8.590 -5.327 1.00 15.00 O ATOM 0 H GLU B 178 1.029 9.419 0.545 1.00 15.00 H new ATOM 0 HA GLU B 178 1.586 7.018 -1.003 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.182 8.390 -2.876 1.00 15.00 H new ATOM 0 HB3 GLU B 178 1.988 9.772 -2.161 1.00 15.00 H new ATOM 0 HG2 GLU B 178 4.163 8.465 -2.296 1.00 15.00 H new ATOM 0 HG3 GLU B 178 3.298 7.239 -3.201 1.00 15.00 H new ATOM 653 N PRO B 180 5.369 5.889 2.540 1.00 15.00 N ATOM 654 CA PRO B 180 5.378 5.810 4.019 1.00 15.00 C ATOM 655 C PRO B 180 6.757 5.959 4.717 1.00 15.00 C ATOM 656 O PRO B 180 6.762 6.231 5.915 1.00 15.00 O ATOM 657 CB PRO B 180 4.946 4.366 4.338 1.00 15.00 C ATOM 658 CG PRO B 180 5.105 3.596 3.076 1.00 15.00 C ATOM 659 CD PRO B 180 5.324 4.557 1.937 1.00 15.00 C ATOM 0 HA PRO B 180 4.753 6.629 4.374 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.561 3.942 5.132 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.913 4.336 4.684 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.949 2.911 3.157 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.218 2.990 2.891 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.253 4.335 1.411 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.519 4.486 1.206 1.00 15.00 H new ATOM 667 N PRO B 181 7.941 5.754 4.034 1.00 15.00 N ATOM 668 CA PRO B 181 9.161 5.253 4.702 1.00 15.00 C ATOM 669 C PRO B 181 9.496 5.850 6.091 1.00 15.00 C ATOM 670 O PRO B 181 9.928 5.106 6.974 1.00 15.00 O ATOM 671 CB PRO B 181 10.280 5.546 3.711 1.00 15.00 C ATOM 672 CG PRO B 181 9.609 5.468 2.396 1.00 15.00 C ATOM 673 CD PRO B 181 8.233 6.030 2.608 1.00 15.00 C ATOM 0 HA PRO B 181 9.016 4.199 4.938 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.718 6.530 3.880 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.088 4.819 3.792 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.154 6.039 1.644 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.561 4.438 2.041 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.203 7.099 2.395 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.503 5.554 1.953 1.00 15.00 H new