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 156:sc= -0.173 (180deg=-1.24) USER MOD Single : A 20 SER OG : rot 92:sc= -1.87! USER MOD Single : A 22 SER OG : rot -96:sc= -1.82! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 14:sc= -4.58! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -4.26! K(o=-4.3!,f=-3) USER MOD Single : A 31 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.58) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0.03) USER MOD Single : A 36 SER OG : rot 40:sc= 0.0954 USER MOD Single : A 37 GLN : amide:sc= -7.33! C(o=-7.3!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -9.940 -2.529 -0.025 1.00 15.00 N ATOM 73 CA GLY A 14 -9.601 -1.241 0.527 1.00 15.00 C ATOM 74 C GLY A 14 -8.214 -0.803 0.110 1.00 15.00 C ATOM 75 O GLY A 14 -7.632 0.074 0.722 1.00 15.00 O ATOM 0 HA2 GLY A 14 -10.331 -0.501 0.199 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -9.658 -1.284 1.615 1.00 15.00 H new ATOM 79 N TRP A 15 -7.725 -1.362 -0.978 1.00 15.00 N ATOM 80 CA TRP A 15 -6.333 -1.195 -1.381 1.00 15.00 C ATOM 81 C TRP A 15 -6.051 0.018 -2.293 1.00 15.00 C ATOM 82 O TRP A 15 -6.561 0.123 -3.408 1.00 15.00 O ATOM 83 CB TRP A 15 -5.838 -2.469 -2.065 1.00 15.00 C ATOM 84 CG TRP A 15 -5.189 -3.518 -1.180 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.031 -4.841 -1.477 1.00 15.00 C ATOM 86 CD2 TRP A 15 -4.518 -3.317 0.080 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.260 -5.460 -0.519 1.00 15.00 N ATOM 88 CE2 TRP A 15 -3.942 -4.551 0.454 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.338 -2.219 0.924 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.184 -4.696 1.625 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -3.612 -2.378 2.078 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.036 -3.599 2.412 1.00 15.00 C ATOM 0 H TRP A 15 -8.275 -1.944 -1.610 1.00 15.00 H new ATOM 0 HA TRP A 15 -5.790 -0.998 -0.457 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -6.684 -2.931 -2.574 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.121 -2.184 -2.834 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.452 -5.333 -2.342 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -3.972 -6.438 -0.532 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -4.764 -1.259 0.672 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -2.736 -5.642 1.890 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -3.485 -1.536 2.742 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -2.456 -3.677 3.320 1.00 15.00 H new ATOM 103 N GLU A 16 -5.219 0.923 -1.766 1.00 15.00 N ATOM 104 CA GLU A 16 -4.568 2.009 -2.520 1.00 15.00 C ATOM 105 C GLU A 16 -3.105 1.605 -2.750 1.00 15.00 C ATOM 106 O GLU A 16 -2.357 1.448 -1.782 1.00 15.00 O ATOM 107 CB GLU A 16 -4.639 3.332 -1.706 1.00 15.00 C ATOM 108 CG GLU A 16 -3.875 4.512 -2.295 1.00 15.00 C ATOM 109 CD GLU A 16 -4.149 4.707 -3.768 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.199 5.300 -4.105 1.00 15.00 O ATOM 111 OE2 GLU A 16 -3.333 4.267 -4.595 1.00 15.00 O1- ATOM 0 H GLU A 16 -4.971 0.923 -0.777 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.070 2.170 -3.474 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.686 3.617 -1.601 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.258 3.141 -0.703 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.145 5.420 -1.756 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -2.806 4.359 -2.146 1.00 15.00 H new ATOM 118 N LYS A 17 -2.695 1.417 -4.007 1.00 15.00 N ATOM 119 CA LYS A 17 -1.421 0.744 -4.287 1.00 15.00 C ATOM 120 C LYS A 17 -0.357 1.665 -4.874 1.00 15.00 C ATOM 121 O LYS A 17 -0.510 2.173 -5.984 1.00 15.00 O ATOM 122 CB LYS A 17 -1.626 -0.408 -5.269 1.00 15.00 C ATOM 123 CG LYS A 17 -0.408 -1.309 -5.402 1.00 15.00 C ATOM 124 CD LYS A 17 -0.551 -2.279 -6.558 1.00 15.00 C ATOM 125 CE LYS A 17 0.596 -3.273 -6.588 1.00 15.00 C ATOM 126 NZ LYS A 17 0.598 -4.078 -7.840 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.214 1.714 -4.833 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.069 0.387 -3.319 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.478 -1.006 -4.944 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -1.877 -0.001 -6.249 1.00 15.00 H new ATOM 0 HG2 LYS A 17 0.483 -0.698 -5.548 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.264 -1.865 -4.476 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -1.497 -2.814 -6.472 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.581 -1.727 -7.497 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.542 -2.739 -6.498 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.522 -3.939 -5.728 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 1.396 -4.745 -7.823 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -0.294 -4.607 -7.914 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.694 -3.445 -8.660 1.00 15.00 H new ATOM 140 N ARG A 18 0.719 1.870 -4.126 1.00 15.00 N ATOM 141 CA ARG A 18 1.943 2.440 -4.680 1.00 15.00 C ATOM 142 C ARG A 18 3.112 1.874 -3.866 1.00 15.00 C ATOM 143 O ARG A 18 2.976 1.592 -2.672 1.00 15.00 O ATOM 144 CB ARG A 18 1.825 3.990 -4.708 1.00 15.00 C ATOM 145 CG ARG A 18 3.085 4.844 -4.934 1.00 15.00 C ATOM 146 CD ARG A 18 4.040 4.277 -5.978 1.00 15.00 C ATOM 147 NE ARG A 18 3.357 3.910 -7.216 1.00 15.00 N ATOM 148 CZ ARG A 18 3.888 3.140 -8.160 1.00 15.00 C ATOM 149 NH1 ARG A 18 5.157 2.755 -8.080 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 3.151 2.783 -9.204 1.00 15.00 N ATOM 0 H ARG A 18 0.770 1.650 -3.131 1.00 15.00 H new ATOM 0 HA ARG A 18 2.120 2.164 -5.719 1.00 15.00 H new ATOM 0 HB2 ARG A 18 1.111 4.249 -5.490 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.386 4.301 -3.760 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.782 5.846 -5.239 1.00 15.00 H new ATOM 0 HG3 ARG A 18 3.617 4.946 -3.988 1.00 15.00 H new ATOM 0 HD2 ARG A 18 4.813 5.013 -6.197 1.00 15.00 H new ATOM 0 HD3 ARG A 18 4.542 3.400 -5.569 1.00 15.00 H new ATOM 0 HE ARG A 18 2.413 4.267 -7.365 1.00 15.00 H new ATOM 0 HH11 ARG A 18 5.731 3.050 -7.290 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.558 2.164 -8.808 1.00 15.00 H new ATOM 0 HH21 ARG A 18 2.184 3.099 -9.278 1.00 15.00 H new ATOM 0 HH22 ARG A 18 3.551 2.192 -9.933 1.00 15.00 H new ATOM 164 N MET A 19 4.248 1.683 -4.492 1.00 15.00 N ATOM 165 CA MET A 19 5.342 0.996 -3.836 1.00 15.00 C ATOM 166 C MET A 19 6.197 1.997 -3.096 1.00 15.00 C ATOM 167 O MET A 19 6.330 3.142 -3.521 1.00 15.00 O ATOM 168 CB MET A 19 6.211 0.249 -4.860 1.00 15.00 C ATOM 169 CG MET A 19 5.500 -0.863 -5.616 1.00 15.00 C ATOM 170 SD MET A 19 4.284 -0.247 -6.797 1.00 15.00 S ATOM 171 CE MET A 19 3.834 -1.762 -7.636 1.00 15.00 C ATOM 0 H MET A 19 4.442 1.989 -5.446 1.00 15.00 H new ATOM 0 HA MET A 19 4.923 0.272 -3.137 1.00 15.00 H new ATOM 0 HB2 MET A 19 6.597 0.969 -5.581 1.00 15.00 H new ATOM 0 HB3 MET A 19 7.071 -0.176 -4.343 1.00 15.00 H new ATOM 0 HG2 MET A 19 6.239 -1.465 -6.145 1.00 15.00 H new ATOM 0 HG3 MET A 19 5.004 -1.521 -4.902 1.00 15.00 H new ATOM 0 HE1 MET A 19 2.839 -1.656 -8.069 1.00 15.00 H new ATOM 0 HE2 MET A 19 4.554 -1.967 -8.428 1.00 15.00 H new ATOM 0 HE3 MET A 19 3.834 -2.586 -6.923 1.00 15.00 H new ATOM 181 N SER A 20 6.776 1.555 -1.995 1.00 15.00 N ATOM 182 CA SER A 20 7.669 2.382 -1.217 1.00 15.00 C ATOM 183 C SER A 20 9.067 2.186 -1.746 1.00 15.00 C ATOM 184 O SER A 20 9.681 1.122 -1.563 1.00 15.00 O ATOM 185 CB SER A 20 7.611 2.006 0.257 1.00 15.00 C ATOM 186 OG SER A 20 6.274 1.811 0.667 1.00 15.00 O ATOM 0 H SER A 20 6.639 0.617 -1.619 1.00 15.00 H new ATOM 0 HA SER A 20 7.371 3.427 -1.304 1.00 15.00 H new ATOM 0 HB2 SER A 20 8.186 1.096 0.429 1.00 15.00 H new ATOM 0 HB3 SER A 20 8.070 2.792 0.857 1.00 15.00 H new ATOM 0 HG SER A 20 6.034 0.867 0.560 1.00 15.00 H new ATOM 192 N ARG A 21 9.540 3.210 -2.430 1.00 15.00 N ATOM 193 CA ARG A 21 10.773 3.144 -3.189 1.00 15.00 C ATOM 194 C ARG A 21 11.965 3.343 -2.259 1.00 15.00 C ATOM 195 O ARG A 21 13.125 3.318 -2.676 1.00 15.00 O ATOM 196 CB ARG A 21 10.738 4.198 -4.307 1.00 15.00 C ATOM 197 CG ARG A 21 9.435 4.180 -5.112 1.00 15.00 C ATOM 198 CD ARG A 21 8.367 5.074 -4.512 1.00 15.00 C ATOM 199 NE ARG A 21 8.641 6.491 -4.732 1.00 15.00 N ATOM 200 CZ ARG A 21 7.748 7.457 -4.533 1.00 15.00 C ATOM 201 NH1 ARG A 21 6.591 7.178 -3.949 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.032 8.705 -4.877 1.00 15.00 N ATOM 0 H ARG A 21 9.076 4.117 -2.475 1.00 15.00 H new ATOM 0 HA ARG A 21 10.878 2.163 -3.651 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.874 5.187 -3.870 1.00 15.00 H new ATOM 0 HB3 ARG A 21 11.577 4.030 -4.982 1.00 15.00 H new ATOM 0 HG2 ARG A 21 9.639 4.499 -6.134 1.00 15.00 H new ATOM 0 HG3 ARG A 21 9.060 3.158 -5.166 1.00 15.00 H new ATOM 0 HD2 ARG A 21 7.400 4.822 -4.946 1.00 15.00 H new ATOM 0 HD3 ARG A 21 8.296 4.882 -3.441 1.00 15.00 H new ATOM 0 HE ARG A 21 9.571 6.756 -5.057 1.00 15.00 H new ATOM 0 HH11 ARG A 21 6.386 6.224 -3.653 1.00 15.00 H new ATOM 0 HH12 ARG A 21 5.906 7.918 -3.796 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.936 8.926 -5.295 1.00 15.00 H new ATOM 0 HH22 ARG A 21 7.347 9.445 -4.724 1.00 15.00 H new ATOM 216 N SER A 22 11.646 3.518 -0.990 1.00 15.00 N ATOM 217 CA SER A 22 12.628 3.654 0.064 1.00 15.00 C ATOM 218 C SER A 22 13.183 2.290 0.492 1.00 15.00 C ATOM 219 O SER A 22 14.257 1.874 0.055 1.00 15.00 O ATOM 220 CB SER A 22 11.948 4.340 1.244 1.00 15.00 C ATOM 221 OG SER A 22 10.647 3.800 1.437 1.00 15.00 O ATOM 0 H SER A 22 10.682 3.570 -0.660 1.00 15.00 H new ATOM 0 HA SER A 22 13.471 4.244 -0.295 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.544 4.205 2.146 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.882 5.413 1.063 1.00 15.00 H new ATOM 0 HG SER A 22 9.987 4.369 0.990 1.00 15.00 H new ATOM 227 N SER A 23 12.410 1.577 1.301 1.00 15.00 N ATOM 228 CA SER A 23 12.877 0.350 1.936 1.00 15.00 C ATOM 229 C SER A 23 12.615 -0.898 1.084 1.00 15.00 C ATOM 230 O SER A 23 13.108 -1.978 1.405 1.00 15.00 O ATOM 231 CB SER A 23 12.195 0.192 3.296 1.00 15.00 C ATOM 232 OG SER A 23 12.291 1.379 4.063 1.00 15.00 O ATOM 0 H SER A 23 11.450 1.829 1.535 1.00 15.00 H new ATOM 0 HA SER A 23 13.957 0.437 2.053 1.00 15.00 H new ATOM 0 HB2 SER A 23 11.146 -0.065 3.151 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.653 -0.633 3.841 1.00 15.00 H new ATOM 0 HG SER A 23 11.845 1.248 4.926 1.00 15.00 H new ATOM 238 N GLY A 24 11.842 -0.758 0.014 1.00 15.00 N ATOM 239 CA GLY A 24 11.455 -1.925 -0.768 1.00 15.00 C ATOM 240 C GLY A 24 10.299 -2.651 -0.113 1.00 15.00 C ATOM 241 O GLY A 24 10.423 -3.800 0.309 1.00 15.00 O ATOM 0 H GLY A 24 11.477 0.132 -0.327 1.00 15.00 H new ATOM 0 HA2 GLY A 24 11.173 -1.617 -1.775 1.00 15.00 H new ATOM 0 HA3 GLY A 24 12.305 -2.600 -0.867 1.00 15.00 H new ATOM 245 N ARG A 25 9.182 -1.956 -0.022 1.00 15.00 N ATOM 246 CA ARG A 25 8.030 -2.387 0.773 1.00 15.00 C ATOM 247 C ARG A 25 6.774 -1.846 0.117 1.00 15.00 C ATOM 248 O ARG A 25 6.872 -0.814 -0.535 1.00 15.00 O ATOM 249 CB ARG A 25 8.177 -1.823 2.182 1.00 15.00 C ATOM 250 CG ARG A 25 8.598 -2.852 3.210 1.00 15.00 C ATOM 251 CD ARG A 25 9.794 -2.401 4.024 1.00 15.00 C ATOM 252 NE ARG A 25 10.304 -3.489 4.860 1.00 15.00 N ATOM 253 CZ ARG A 25 10.997 -3.316 5.982 1.00 15.00 C ATOM 254 NH1 ARG A 25 11.274 -2.095 6.420 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 11.398 -4.367 6.683 1.00 15.00 N ATOM 0 H ARG A 25 9.039 -1.066 -0.500 1.00 15.00 H new ATOM 0 HA ARG A 25 7.972 -3.474 0.828 1.00 15.00 H new ATOM 0 HB2 ARG A 25 8.911 -1.017 2.166 1.00 15.00 H new ATOM 0 HB3 ARG A 25 7.228 -1.384 2.489 1.00 15.00 H new ATOM 0 HG2 ARG A 25 7.762 -3.055 3.880 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.838 -3.788 2.706 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.581 -2.052 3.356 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.512 -1.557 4.653 1.00 15.00 H new ATOM 0 HE ARG A 25 10.115 -4.446 4.561 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.955 -1.280 5.895 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.806 -1.971 7.281 1.00 15.00 H new ATOM 0 HH21 ARG A 25 11.175 -5.309 6.362 1.00 15.00 H new ATOM 0 HH22 ARG A 25 11.929 -4.234 7.543 1.00 15.00 H new ATOM 269 N VAL A 26 5.594 -2.484 0.210 1.00 15.00 N ATOM 270 CA VAL A 26 4.487 -1.883 -0.460 1.00 15.00 C ATOM 271 C VAL A 26 3.742 -1.033 0.540 1.00 15.00 C ATOM 272 O VAL A 26 3.289 -1.518 1.592 1.00 15.00 O ATOM 273 CB VAL A 26 3.547 -2.913 -1.121 1.00 15.00 C ATOM 274 CG1 VAL A 26 2.407 -2.215 -1.846 1.00 15.00 C ATOM 275 CG2 VAL A 26 4.322 -3.795 -2.086 1.00 15.00 C ATOM 0 H VAL A 26 5.412 -3.354 0.711 1.00 15.00 H new ATOM 0 HA VAL A 26 4.867 -1.272 -1.279 1.00 15.00 H new ATOM 0 HB VAL A 26 3.123 -3.540 -0.337 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.757 -2.960 -2.304 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.833 -1.621 -1.135 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.813 -1.563 -2.619 1.00 15.00 H new ATOM 0 HG21 VAL A 26 3.645 -4.516 -2.544 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.773 -3.177 -2.862 1.00 15.00 H new ATOM 0 HG23 VAL A 26 5.105 -4.326 -1.545 1.00 15.00 H new ATOM 285 N TYR A 27 3.611 0.239 0.242 1.00 15.00 N ATOM 286 CA TYR A 27 2.807 1.034 1.096 1.00 15.00 C ATOM 287 C TYR A 27 1.443 0.879 0.460 1.00 15.00 C ATOM 288 O TYR A 27 1.189 1.263 -0.703 1.00 15.00 O ATOM 289 CB TYR A 27 3.293 2.504 1.227 1.00 15.00 C ATOM 290 CG TYR A 27 2.693 3.424 0.215 1.00 15.00 C ATOM 291 CD1 TYR A 27 1.351 3.779 0.311 1.00 15.00 C ATOM 292 CD2 TYR A 27 3.417 3.847 -0.880 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.750 4.533 -0.654 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.819 4.585 -1.858 1.00 15.00 C ATOM 295 CZ TYR A 27 1.479 4.925 -1.740 1.00 15.00 C ATOM 296 OH TYR A 27 0.866 5.641 -2.732 1.00 15.00 O ATOM 0 H TYR A 27 4.036 0.716 -0.553 1.00 15.00 H new ATOM 0 HA TYR A 27 2.831 0.720 2.139 1.00 15.00 H new ATOM 0 HB2 TYR A 27 3.053 2.870 2.225 1.00 15.00 H new ATOM 0 HB3 TYR A 27 4.378 2.529 1.130 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.775 3.452 1.164 1.00 15.00 H new ATOM 0 HD2 TYR A 27 4.463 3.592 -0.963 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.288 4.816 -0.560 1.00 15.00 H new ATOM 0 HE2 TYR A 27 3.386 4.903 -2.721 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.000 5.969 -2.411 1.00 15.00 H new ATOM 306 N TYR A 28 0.626 0.145 1.141 1.00 15.00 N ATOM 307 CA TYR A 28 -0.588 -0.285 0.557 1.00 15.00 C ATOM 308 C TYR A 28 -1.652 0.116 1.559 1.00 15.00 C ATOM 309 O TYR A 28 -1.691 -0.372 2.685 1.00 15.00 O ATOM 310 CB TYR A 28 -0.474 -1.794 0.315 1.00 15.00 C ATOM 311 CG TYR A 28 -1.234 -2.304 -0.884 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.201 -1.545 -1.516 1.00 15.00 C ATOM 313 CD2 TYR A 28 -0.918 -3.541 -1.428 1.00 15.00 C ATOM 314 CE1 TYR A 28 -2.836 -2.006 -2.650 1.00 15.00 C ATOM 315 CE2 TYR A 28 -1.553 -4.013 -2.555 1.00 15.00 C ATOM 316 CZ TYR A 28 -2.511 -3.243 -3.165 1.00 15.00 C ATOM 317 OH TYR A 28 -3.141 -3.707 -4.296 1.00 15.00 O ATOM 0 H TYR A 28 0.782 -0.166 2.100 1.00 15.00 H new ATOM 0 HA TYR A 28 -0.832 0.154 -0.410 1.00 15.00 H new ATOM 0 HB2 TYR A 28 0.579 -2.050 0.195 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -0.830 -2.317 1.202 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.463 -0.577 -1.116 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -0.158 -4.147 -0.957 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.587 -1.399 -3.134 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -1.299 -4.983 -2.956 1.00 15.00 H new ATOM 0 HH TYR A 28 -2.793 -4.594 -4.524 1.00 15.00 H new ATOM 327 N PHE A 29 -2.421 1.102 1.191 1.00 15.00 N ATOM 328 CA PHE A 29 -3.210 1.849 2.148 1.00 15.00 C ATOM 329 C PHE A 29 -4.688 1.558 2.019 1.00 15.00 C ATOM 330 O PHE A 29 -5.236 1.566 0.932 1.00 15.00 O ATOM 331 CB PHE A 29 -2.874 3.328 1.938 1.00 15.00 C ATOM 332 CG PHE A 29 -3.959 4.318 2.236 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.816 4.696 1.226 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.087 4.918 3.477 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.782 5.646 1.423 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.067 5.868 3.690 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.911 6.232 2.655 1.00 15.00 C ATOM 0 H PHE A 29 -2.523 1.415 0.225 1.00 15.00 H new ATOM 0 HA PHE A 29 -2.964 1.552 3.167 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.012 3.572 2.559 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.567 3.462 0.901 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -4.724 4.232 0.255 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -3.419 4.643 4.280 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -6.437 5.931 0.613 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.174 6.326 4.662 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.673 6.980 2.819 1.00 15.00 H new ATOM 347 N ASN A 30 -5.346 1.353 3.143 1.00 15.00 N ATOM 348 CA ASN A 30 -6.759 1.064 3.112 1.00 15.00 C ATOM 349 C ASN A 30 -7.540 2.361 3.186 1.00 15.00 C ATOM 350 O ASN A 30 -7.560 3.048 4.201 1.00 15.00 O ATOM 351 CB ASN A 30 -7.186 0.075 4.214 1.00 15.00 C ATOM 352 CG ASN A 30 -6.856 0.522 5.624 1.00 15.00 C ATOM 353 OD1 ASN A 30 -7.637 1.223 6.264 1.00 15.00 O ATOM 354 ND2 ASN A 30 -5.712 0.091 6.129 1.00 15.00 N ATOM 0 H ASN A 30 -4.930 1.381 4.074 1.00 15.00 H new ATOM 0 HA ASN A 30 -6.984 0.566 2.169 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.261 -0.088 4.141 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.704 -0.885 4.029 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.450 0.339 7.083 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.092 -0.489 5.564 1.00 15.00 H new ATOM 361 N HIS A 31 -8.145 2.714 2.060 1.00 15.00 N ATOM 362 CA HIS A 31 -8.894 3.962 1.936 1.00 15.00 C ATOM 363 C HIS A 31 -10.233 3.888 2.658 1.00 15.00 C ATOM 364 O HIS A 31 -11.043 4.803 2.563 1.00 15.00 O ATOM 365 CB HIS A 31 -9.095 4.346 0.456 1.00 15.00 C ATOM 366 CG HIS A 31 -9.581 3.236 -0.435 1.00 15.00 C ATOM 367 ND1 HIS A 31 -8.947 2.894 -1.607 1.00 15.00 N ATOM 368 CD2 HIS A 31 -10.643 2.403 -0.333 1.00 15.00 C ATOM 369 CE1 HIS A 31 -9.593 1.901 -2.186 1.00 15.00 C ATOM 370 NE2 HIS A 31 -10.630 1.580 -1.434 1.00 15.00 N ATOM 0 H HIS A 31 -8.132 2.149 1.211 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.301 4.742 2.414 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -9.807 5.169 0.405 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.149 4.718 0.062 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -11.368 2.388 0.467 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -9.320 1.429 -3.118 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -11.308 0.845 -1.636 1.00 15.00 H new ATOM 379 N ILE A 32 -10.448 2.803 3.390 1.00 15.00 N ATOM 380 CA ILE A 32 -11.650 2.657 4.197 1.00 15.00 C ATOM 381 C ILE A 32 -11.421 3.239 5.590 1.00 15.00 C ATOM 382 O ILE A 32 -11.958 4.290 5.931 1.00 15.00 O ATOM 383 CB ILE A 32 -12.070 1.173 4.323 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.293 0.553 2.937 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.325 1.040 5.177 1.00 15.00 C ATOM 386 CD1 ILE A 32 -13.398 1.215 2.136 1.00 15.00 C ATOM 0 H ILE A 32 -9.806 2.012 3.441 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.452 3.200 3.697 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.262 0.631 4.814 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -11.363 0.610 2.371 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.529 -0.504 3.057 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.604 -0.011 5.253 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.131 1.437 6.173 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.140 1.599 4.716 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -13.493 0.720 1.170 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -14.339 1.135 2.679 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.156 2.267 1.983 1.00 15.00 H new ATOM 398 N THR A 33 -10.589 2.565 6.375 1.00 15.00 N ATOM 399 CA THR A 33 -10.310 2.990 7.740 1.00 15.00 C ATOM 400 C THR A 33 -9.180 4.021 7.762 1.00 15.00 C ATOM 401 O THR A 33 -8.916 4.653 8.787 1.00 15.00 O ATOM 402 CB THR A 33 -9.927 1.776 8.609 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.762 0.658 8.269 1.00 15.00 O ATOM 404 CG2 THR A 33 -10.087 2.085 10.092 1.00 15.00 C ATOM 0 H THR A 33 -10.095 1.720 6.088 1.00 15.00 H new ATOM 0 HA THR A 33 -11.211 3.449 8.147 1.00 15.00 H new ATOM 0 HB THR A 33 -8.881 1.539 8.415 1.00 15.00 H new ATOM 0 HG1 THR A 33 -10.516 -0.114 8.821 1.00 15.00 H new ATOM 0 HG21 THR A 33 -9.809 1.209 10.678 1.00 15.00 H new ATOM 0 HG22 THR A 33 -9.442 2.921 10.361 1.00 15.00 H new ATOM 0 HG23 THR A 33 -11.125 2.346 10.299 1.00 15.00 H new ATOM 412 N ASN A 34 -8.526 4.179 6.611 1.00 15.00 N ATOM 413 CA ASN A 34 -7.434 5.136 6.433 1.00 15.00 C ATOM 414 C ASN A 34 -6.210 4.718 7.245 1.00 15.00 C ATOM 415 O ASN A 34 -5.986 5.203 8.354 1.00 15.00 O ATOM 416 CB ASN A 34 -7.874 6.566 6.788 1.00 15.00 C ATOM 417 CG ASN A 34 -6.840 7.619 6.425 1.00 15.00 C ATOM 418 OD1 ASN A 34 -5.959 7.950 7.219 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.953 8.177 5.230 1.00 15.00 N ATOM 0 H ASN A 34 -8.741 3.643 5.770 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.158 5.134 5.378 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.808 6.790 6.272 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.079 6.621 7.857 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -6.298 8.905 4.943 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -7.695 7.879 4.596 1.00 15.00 H new ATOM 426 N ALA A 35 -5.479 3.743 6.717 1.00 15.00 N ATOM 427 CA ALA A 35 -4.225 3.300 7.309 1.00 15.00 C ATOM 428 C ALA A 35 -3.299 2.778 6.216 1.00 15.00 C ATOM 429 O ALA A 35 -3.741 2.070 5.314 1.00 15.00 O ATOM 430 CB ALA A 35 -4.475 2.227 8.360 1.00 15.00 C ATOM 0 H ALA A 35 -5.739 3.239 5.869 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.748 4.147 7.803 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.525 1.910 8.790 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.113 2.630 9.147 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.967 1.372 7.897 1.00 15.00 H new ATOM 436 N SER A 36 -2.030 3.136 6.279 1.00 15.00 N ATOM 437 CA SER A 36 -1.074 2.712 5.263 1.00 15.00 C ATOM 438 C SER A 36 -0.173 1.598 5.785 1.00 15.00 C ATOM 439 O SER A 36 0.486 1.761 6.814 1.00 15.00 O ATOM 440 CB SER A 36 -0.229 3.905 4.819 1.00 15.00 C ATOM 441 OG SER A 36 0.291 4.604 5.937 1.00 15.00 O ATOM 0 H SER A 36 -1.635 3.717 7.018 1.00 15.00 H new ATOM 0 HA SER A 36 -1.630 2.323 4.410 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.590 3.560 4.188 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.835 4.579 4.214 1.00 15.00 H new ATOM 0 HG SER A 36 0.575 3.962 6.621 1.00 15.00 H new ATOM 447 N GLN A 37 -0.145 0.466 5.082 1.00 15.00 N ATOM 448 CA GLN A 37 0.738 -0.621 5.466 1.00 15.00 C ATOM 449 C GLN A 37 2.047 -0.550 4.679 1.00 15.00 C ATOM 450 O GLN A 37 2.063 -0.194 3.517 1.00 15.00 O ATOM 451 CB GLN A 37 0.062 -1.997 5.292 1.00 15.00 C ATOM 452 CG GLN A 37 -0.083 -2.486 3.862 1.00 15.00 C ATOM 453 CD GLN A 37 -0.349 -3.980 3.797 1.00 15.00 C ATOM 454 OE1 GLN A 37 0.058 -4.659 2.854 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.043 -4.506 4.798 1.00 15.00 N ATOM 0 H GLN A 37 -0.716 0.284 4.257 1.00 15.00 H new ATOM 0 HA GLN A 37 0.964 -0.506 6.526 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.635 -2.736 5.852 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -0.929 -1.953 5.743 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -0.899 -1.951 3.377 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.825 -2.255 3.306 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.364 -3.913 5.563 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.255 -5.504 4.803 1.00 15.00 H new ATOM 464 N TRP A 38 3.121 -0.870 5.371 1.00 15.00 N ATOM 465 CA TRP A 38 4.487 -0.990 4.835 1.00 15.00 C ATOM 466 C TRP A 38 4.654 -2.220 3.928 1.00 15.00 C ATOM 467 O TRP A 38 5.669 -2.428 3.291 1.00 15.00 O ATOM 468 CB TRP A 38 5.486 -1.025 5.975 1.00 15.00 C ATOM 469 CG TRP A 38 5.952 0.328 6.415 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.603 1.011 7.543 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.841 1.182 5.708 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.306 2.183 7.621 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.056 2.309 6.491 1.00 15.00 C ATOM 474 CE3 TRP A 38 7.500 1.091 4.493 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.903 3.309 6.081 1.00 15.00 C ATOM 476 CZ3 TRP A 38 8.306 2.075 4.084 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.512 3.166 4.865 1.00 15.00 C ATOM 0 H TRP A 38 3.077 -1.065 6.371 1.00 15.00 H new ATOM 0 HA TRP A 38 4.676 -0.114 4.214 1.00 15.00 H new ATOM 0 HB2 TRP A 38 5.035 -1.537 6.825 1.00 15.00 H new ATOM 0 HB3 TRP A 38 6.350 -1.615 5.670 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.877 0.676 8.269 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.274 2.848 8.393 1.00 15.00 H new ATOM 0 HE3 TRP A 38 7.361 0.218 3.872 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.082 4.178 6.697 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.797 2.002 3.125 1.00 15.00 H new ATOM 0 HH2 TRP A 38 9.176 3.943 4.516 1.00 15.00 H new ATOM 488 N GLU A 39 3.629 -3.015 3.926 1.00 15.00 N ATOM 489 CA GLU A 39 3.657 -4.462 3.747 1.00 15.00 C ATOM 490 C GLU A 39 3.302 -4.841 2.312 1.00 15.00 C ATOM 491 O GLU A 39 3.022 -3.975 1.502 1.00 15.00 O ATOM 492 CB GLU A 39 2.719 -5.135 4.748 1.00 15.00 C ATOM 493 CG GLU A 39 3.006 -4.762 6.194 1.00 15.00 C ATOM 494 CD GLU A 39 4.393 -5.173 6.654 1.00 15.00 C ATOM 495 OE1 GLU A 39 5.382 -4.537 6.242 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 4.500 -6.138 7.440 1.00 15.00 O ATOM 0 H GLU A 39 2.681 -2.662 4.057 1.00 15.00 H new ATOM 0 HA GLU A 39 4.670 -4.817 3.937 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.691 -4.865 4.509 1.00 15.00 H new ATOM 0 HB3 GLU A 39 2.798 -6.216 4.638 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.895 -3.684 6.313 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.263 -5.232 6.838 1.00 15.00 H new ATOM 503 N ARG A 40 3.620 -6.052 1.907 1.00 15.00 N ATOM 504 CA ARG A 40 2.971 -6.589 0.712 1.00 15.00 C ATOM 505 C ARG A 40 2.155 -7.831 1.037 1.00 15.00 C ATOM 506 O ARG A 40 2.677 -8.826 1.535 1.00 15.00 O ATOM 507 CB ARG A 40 3.997 -6.892 -0.380 1.00 15.00 C ATOM 508 CG ARG A 40 3.385 -7.410 -1.674 1.00 15.00 C ATOM 509 CD ARG A 40 4.454 -7.741 -2.701 1.00 15.00 C ATOM 510 NE ARG A 40 3.885 -8.069 -4.008 1.00 15.00 N ATOM 511 CZ ARG A 40 4.187 -7.419 -5.130 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.065 -6.419 -5.102 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 3.629 -7.785 -6.280 1.00 15.00 N ATOM 0 H ARG A 40 4.295 -6.668 2.360 1.00 15.00 H new ATOM 0 HA ARG A 40 2.289 -5.826 0.339 1.00 15.00 H new ATOM 0 HB2 ARG A 40 4.563 -5.986 -0.595 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.706 -7.629 -0.004 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.791 -8.300 -1.466 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.706 -6.661 -2.082 1.00 15.00 H new ATOM 0 HD2 ARG A 40 5.131 -6.893 -2.804 1.00 15.00 H new ATOM 0 HD3 ARG A 40 5.049 -8.582 -2.345 1.00 15.00 H new ATOM 0 HE ARG A 40 3.219 -8.840 -4.063 1.00 15.00 H new ATOM 0 HH11 ARG A 40 5.505 -6.152 -4.222 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.297 -5.920 -5.961 1.00 15.00 H new ATOM 0 HH21 ARG A 40 2.970 -8.563 -6.302 1.00 15.00 H new ATOM 0 HH22 ARG A 40 3.860 -7.287 -7.140 1.00 15.00 H new ATOM 527 N PRO A 41 0.845 -7.764 0.751 1.00 15.00 N ATOM 528 CA PRO A 41 -0.083 -8.884 0.952 1.00 15.00 C ATOM 529 C PRO A 41 0.076 -9.943 -0.148 1.00 15.00 C ATOM 530 O PRO A 41 0.602 -11.032 0.085 1.00 15.00 O ATOM 531 CB PRO A 41 -1.449 -8.184 0.847 1.00 15.00 C ATOM 532 CG PRO A 41 -1.208 -7.077 -0.121 1.00 15.00 C ATOM 533 CD PRO A 41 0.166 -6.573 0.202 1.00 15.00 C ATOM 0 HA PRO A 41 0.072 -9.420 1.888 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.221 -8.866 0.491 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -1.780 -7.805 1.814 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.267 -7.432 -1.150 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -1.953 -6.289 -0.013 1.00 15.00 H new ATOM 0 HD2 PRO A 41 0.674 -6.194 -0.685 1.00 15.00 H new ATOM 0 HD3 PRO A 41 0.136 -5.758 0.925 1.00 15.00 H new ATOM 607 N PRO B 177 -2.362 9.182 -0.272 1.00 15.00 N ATOM 608 CA PRO B 177 -1.387 8.266 0.320 1.00 15.00 C ATOM 609 C PRO B 177 -0.254 7.900 -0.641 1.00 15.00 C ATOM 610 O PRO B 177 -0.532 7.349 -1.692 1.00 15.00 O ATOM 611 CB PRO B 177 -2.213 6.992 0.579 1.00 15.00 C ATOM 612 CG PRO B 177 -3.564 7.206 -0.042 1.00 15.00 C ATOM 613 CD PRO B 177 -3.504 8.459 -0.854 1.00 15.00 C ATOM 0 HA PRO B 177 -0.918 8.712 1.197 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -1.723 6.121 0.144 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.306 6.805 1.649 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -3.834 6.357 -0.670 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.330 7.288 0.729 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.349 8.246 -1.912 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.427 9.034 -0.776 1.00 15.00 H new ATOM 621 N GLU B 178 0.994 8.293 -0.336 1.00 15.00 N ATOM 622 CA GLU B 178 2.182 7.690 -0.976 1.00 15.00 C ATOM 623 C GLU B 178 3.394 7.738 -0.030 1.00 15.00 C ATOM 624 O GLU B 178 3.502 8.670 0.767 1.00 15.00 O ATOM 625 CB GLU B 178 2.509 8.375 -2.320 1.00 15.00 C ATOM 626 CG GLU B 178 3.018 7.455 -3.399 1.00 15.00 C ATOM 627 CD GLU B 178 3.432 8.207 -4.642 1.00 15.00 C ATOM 628 OE1 GLU B 178 4.462 8.910 -4.601 1.00 15.00 O ATOM 629 OE2 GLU B 178 2.730 8.097 -5.667 1.00 15.00 O1- ATOM 0 H GLU B 178 1.209 9.021 0.345 1.00 15.00 H new ATOM 0 HA GLU B 178 1.950 6.646 -1.186 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.611 8.874 -2.684 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.255 9.150 -2.143 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.868 6.888 -3.019 1.00 15.00 H new ATOM 0 HG3 GLU B 178 2.242 6.733 -3.655 1.00 15.00 H new ATOM 653 N PRO B 180 5.593 5.820 2.657 1.00 15.00 N ATOM 654 CA PRO B 180 5.402 5.768 4.126 1.00 15.00 C ATOM 655 C PRO B 180 6.611 6.168 5.019 1.00 15.00 C ATOM 656 O PRO B 180 6.373 6.471 6.188 1.00 15.00 O ATOM 657 CB PRO B 180 5.165 4.276 4.427 1.00 15.00 C ATOM 658 CG PRO B 180 5.692 3.532 3.251 1.00 15.00 C ATOM 659 CD PRO B 180 5.822 4.485 2.098 1.00 15.00 C ATOM 0 HA PRO B 180 4.610 6.480 4.359 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.678 3.976 5.341 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.105 4.071 4.575 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.660 3.089 3.486 1.00 15.00 H new ATOM 0 HG3 PRO B 180 5.022 2.713 2.991 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.810 4.416 1.643 1.00 15.00 H new ATOM 0 HD3 PRO B 180 5.095 4.257 1.318 1.00 15.00 H new ATOM 667 N PRO B 181 7.909 6.148 4.535 1.00 15.00 N ATOM 668 CA PRO B 181 9.075 5.891 5.406 1.00 15.00 C ATOM 669 C PRO B 181 9.040 6.643 6.748 1.00 15.00 C ATOM 670 O PRO B 181 8.603 7.796 6.807 1.00 15.00 O ATOM 671 CB PRO B 181 10.266 6.379 4.591 1.00 15.00 C ATOM 672 CG PRO B 181 9.845 6.227 3.183 1.00 15.00 C ATOM 673 CD PRO B 181 8.362 6.442 3.159 1.00 15.00 C ATOM 0 HA PRO B 181 9.107 4.836 5.677 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.506 7.417 4.823 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.159 5.791 4.803 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.353 6.951 2.546 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.100 5.236 2.806 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.116 7.465 2.873 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.880 5.784 2.436 1.00 15.00 H new