USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0116) USER MOD Single : A 26 ASN : amide:sc= -1.93 K(o=-1.9,f=-6.5!) USER MOD Single : A 35 HIS : no HE2:sc= -3.16! K(o=-3.2!,f=-1.1) USER MOD Single : A 39 GLN : amide:sc=-0.00248 X(o=-0.0025,f=0) USER MOD Single : A 42 TYR OH : rot 82:sc= 1.6 USER MOD Single : A 46 TYR OH : rot -130:sc= -1.89 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 -4.279 4.532 5.240 1.00 0.00 N ATOM 38 CA PRO A 18 -4.551 5.759 4.493 1.00 0.00 C ATOM 39 C PRO A 18 -3.290 6.424 3.930 1.00 0.00 C ATOM 40 O PRO A 18 -2.733 7.342 4.537 1.00 0.00 O ATOM 41 CB PRO A 18 -5.206 6.641 5.553 1.00 0.00 C ATOM 42 CG PRO A 18 -4.559 6.239 6.839 1.00 0.00 C ATOM 43 CD PRO A 18 -4.108 4.805 6.680 1.00 0.00 C ATOM 0 HA PRO A 18 -5.162 5.577 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.044 7.698 5.343 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.284 6.484 5.587 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.711 6.887 7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.260 6.333 7.669 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.071 4.677 6.990 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.708 4.128 7.288 1.00 0.00 H new ATOM 51 N LYS A 19 -2.854 5.959 2.759 1.00 0.00 N ATOM 52 CA LYS A 19 -1.670 6.510 2.099 1.00 0.00 C ATOM 53 C LYS A 19 -1.788 6.374 0.575 1.00 0.00 C ATOM 54 O LYS A 19 -0.789 6.198 -0.124 1.00 0.00 O ATOM 55 CB LYS A 19 -0.405 5.803 2.608 1.00 0.00 C ATOM 56 CG LYS A 19 0.901 6.465 2.189 1.00 0.00 C ATOM 57 CD LYS A 19 1.007 7.887 2.720 1.00 0.00 C ATOM 58 CE LYS A 19 2.382 8.487 2.458 1.00 0.00 C ATOM 59 NZ LYS A 19 2.681 8.614 1.002 1.00 0.00 N ATOM 0 H LYS A 19 -3.304 5.200 2.247 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.598 7.571 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.442 5.759 3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.409 4.775 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.742 5.876 2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.971 6.477 1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.244 8.508 2.251 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.807 7.891 3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.441 9.470 2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.143 7.864 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.605 9.074 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.702 7.669 0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.944 9.188 0.545 1.00 0.00 H new ATOM 73 N ARG A 20 -3.020 6.463 0.063 1.00 0.00 N ATOM 74 CA ARG A 20 -3.267 6.351 -1.375 1.00 0.00 C ATOM 75 C ARG A 20 -3.207 7.711 -2.077 1.00 0.00 C ATOM 76 O ARG A 20 -3.506 7.807 -3.270 1.00 0.00 O ATOM 77 CB ARG A 20 -4.620 5.681 -1.642 1.00 0.00 C ATOM 78 CG ARG A 20 -4.630 4.180 -1.378 1.00 0.00 C ATOM 79 CD ARG A 20 -4.401 3.855 0.092 1.00 0.00 C ATOM 80 NE ARG A 20 -5.451 4.404 0.952 1.00 0.00 N ATOM 81 CZ ARG A 20 -6.711 3.960 0.979 1.00 0.00 C ATOM 82 NH1 ARG A 20 -7.083 2.929 0.226 1.00 0.00 N ATOM 83 NH2 ARG A 20 -7.600 4.546 1.773 1.00 0.00 N ATOM 0 H ARG A 20 -3.859 6.612 0.623 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.472 5.730 -1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.378 6.155 -1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.904 5.859 -2.679 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.585 3.763 -1.696 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.857 3.702 -1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.358 2.773 0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.435 4.252 0.403 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.205 5.176 1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.404 2.469 -0.380 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.048 2.598 0.255 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.320 5.332 2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.563 4.210 1.796 1.00 0.00 H new ATOM 114 N VAL A 22 -0.736 9.164 -3.058 1.00 0.00 N ATOM 115 CA VAL A 22 0.274 9.063 -4.108 1.00 0.00 C ATOM 116 C VAL A 22 -0.334 8.447 -5.364 1.00 0.00 C ATOM 117 O VAL A 22 -0.162 8.972 -6.464 1.00 0.00 O ATOM 118 CB VAL A 22 1.484 8.212 -3.666 1.00 0.00 C ATOM 119 CG1 VAL A 22 2.521 8.132 -4.778 1.00 0.00 C ATOM 120 CG2 VAL A 22 2.101 8.774 -2.393 1.00 0.00 C ATOM 0 HA VAL A 22 0.624 10.074 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 22 1.132 7.202 -3.456 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.365 7.528 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.073 7.675 -5.661 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.868 9.135 -5.025 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.952 8.159 -2.099 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.436 9.796 -2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.358 8.770 -1.596 1.00 0.00 H new ATOM 130 N CYS A 23 -1.056 7.336 -5.185 1.00 0.00 N ATOM 131 CA CYS A 23 -1.707 6.648 -6.298 1.00 0.00 C ATOM 132 C CYS A 23 -2.634 7.599 -7.053 1.00 0.00 C ATOM 133 O CYS A 23 -2.628 7.634 -8.282 1.00 0.00 O ATOM 134 CB CYS A 23 -2.494 5.435 -5.792 1.00 0.00 C ATOM 135 SG CYS A 23 -3.382 4.517 -7.093 1.00 0.00 S ATOM 0 H CYS A 23 -1.203 6.895 -4.277 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.933 6.302 -6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.806 4.755 -5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.214 5.770 -5.045 1.00 0.00 H new ATOM 157 N LEU A 25 -2.352 10.640 -7.458 1.00 0.00 N ATOM 158 CA LEU A 25 -1.539 11.566 -8.241 1.00 0.00 C ATOM 159 C LEU A 25 -1.188 10.963 -9.602 1.00 0.00 C ATOM 160 O LEU A 25 -1.447 11.575 -10.639 1.00 0.00 O ATOM 161 CB LEU A 25 -0.261 11.934 -7.469 1.00 0.00 C ATOM 162 CG LEU A 25 0.610 13.030 -8.099 1.00 0.00 C ATOM 163 CD1 LEU A 25 1.240 12.549 -9.399 1.00 0.00 C ATOM 164 CD2 LEU A 25 -0.207 14.293 -8.334 1.00 0.00 C ATOM 0 HA LEU A 25 -2.118 12.473 -8.412 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.545 12.254 -6.466 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.345 11.035 -7.357 1.00 0.00 H new ATOM 0 HG LEU A 25 1.415 13.264 -7.402 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.851 13.345 -9.823 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.865 11.678 -9.200 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.455 12.278 -10.105 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.427 15.059 -8.781 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.036 14.070 -9.006 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.598 14.655 -7.383 1.00 0.00 H new ATOM 176 N ASN A 26 -0.600 9.762 -9.595 1.00 0.00 N ATOM 177 CA ASN A 26 -0.220 9.088 -10.837 1.00 0.00 C ATOM 178 C ASN A 26 -1.403 8.313 -11.426 1.00 0.00 C ATOM 179 O ASN A 26 -1.870 7.334 -10.841 1.00 0.00 O ATOM 180 CB ASN A 26 0.975 8.149 -10.609 1.00 0.00 C ATOM 181 CG ASN A 26 0.686 7.041 -9.611 1.00 0.00 C ATOM 182 OD1 ASN A 26 0.424 7.299 -8.439 1.00 0.00 O ATOM 183 ND2 ASN A 26 0.732 5.796 -10.073 1.00 0.00 N ATOM 0 H ASN A 26 -0.379 9.240 -8.747 1.00 0.00 H new ATOM 0 HA ASN A 26 0.077 9.855 -11.553 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.266 7.705 -11.561 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.825 8.733 -10.257 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.546 5.013 -9.447 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.953 5.624 -11.054 1.00 0.00 H new ATOM 190 N PRO A 27 -1.907 8.749 -12.600 1.00 0.00 N ATOM 191 CA PRO A 27 -3.046 8.103 -13.276 1.00 0.00 C ATOM 192 C PRO A 27 -2.792 6.637 -13.642 1.00 0.00 C ATOM 193 O PRO A 27 -3.734 5.901 -13.937 1.00 0.00 O ATOM 194 CB PRO A 27 -3.235 8.939 -14.548 1.00 0.00 C ATOM 195 CG PRO A 27 -2.563 10.237 -14.263 1.00 0.00 C ATOM 196 CD PRO A 27 -1.412 9.910 -13.360 1.00 0.00 C ATOM 0 HA PRO A 27 -3.919 8.075 -12.624 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.791 8.447 -15.413 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.292 9.083 -14.772 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.217 10.709 -15.183 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.249 10.936 -13.785 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.512 9.669 -13.925 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.163 10.745 -12.705 1.00 0.00 H new ATOM 204 N ASP A 28 -1.521 6.217 -13.627 1.00 0.00 N ATOM 205 CA ASP A 28 -1.155 4.838 -13.962 1.00 0.00 C ATOM 206 C ASP A 28 -1.978 3.833 -13.154 1.00 0.00 C ATOM 207 O ASP A 28 -2.603 2.935 -13.722 1.00 0.00 O ATOM 208 CB ASP A 28 0.339 4.605 -13.713 1.00 0.00 C ATOM 209 CG ASP A 28 1.220 5.551 -14.508 1.00 0.00 C ATOM 210 OD1 ASP A 28 1.176 5.500 -15.756 1.00 0.00 O ATOM 211 OD2 ASP A 28 1.951 6.347 -13.882 1.00 0.00 O ATOM 0 H ASP A 28 -0.730 6.814 -13.386 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.370 4.686 -15.020 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.549 4.726 -12.650 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.590 3.577 -13.973 1.00 0.00 H new ATOM 216 N CYS A 29 -1.977 3.992 -11.829 1.00 0.00 N ATOM 217 CA CYS A 29 -2.728 3.098 -10.946 1.00 0.00 C ATOM 218 C CYS A 29 -4.220 3.439 -10.948 1.00 0.00 C ATOM 219 O CYS A 29 -5.061 2.552 -10.795 1.00 0.00 O ATOM 220 CB CYS A 29 -2.174 3.157 -9.520 1.00 0.00 C ATOM 221 SG CYS A 29 -2.253 4.806 -8.753 1.00 0.00 S ATOM 0 H CYS A 29 -1.466 4.730 -11.345 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.612 2.083 -11.326 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.727 2.453 -8.898 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.136 2.824 -9.532 1.00 0.00 H new ATOM 226 N ASP A 30 -4.545 4.725 -11.129 1.00 0.00 N ATOM 227 CA ASP A 30 -5.941 5.171 -11.160 1.00 0.00 C ATOM 228 C ASP A 30 -6.700 4.530 -12.324 1.00 0.00 C ATOM 229 O ASP A 30 -7.907 4.295 -12.231 1.00 0.00 O ATOM 230 CB ASP A 30 -6.022 6.697 -11.270 1.00 0.00 C ATOM 231 CG ASP A 30 -5.406 7.406 -10.077 1.00 0.00 C ATOM 232 OD1 ASP A 30 -5.831 7.130 -8.935 1.00 0.00 O ATOM 233 OD2 ASP A 30 -4.506 8.245 -10.287 1.00 0.00 O ATOM 0 H ASP A 30 -3.862 5.472 -11.256 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.406 4.857 -10.226 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.515 7.019 -12.180 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.066 6.995 -11.365 1.00 0.00 H new ATOM 238 N GLU A 31 -5.982 4.244 -13.416 1.00 0.00 N ATOM 239 CA GLU A 31 -6.576 3.623 -14.601 1.00 0.00 C ATOM 240 C GLU A 31 -7.217 2.269 -14.267 1.00 0.00 C ATOM 241 O GLU A 31 -8.083 1.793 -15.001 1.00 0.00 O ATOM 242 CB GLU A 31 -5.512 3.445 -15.688 1.00 0.00 C ATOM 243 CG GLU A 31 -6.051 2.874 -16.992 1.00 0.00 C ATOM 244 CD GLU A 31 -4.976 2.712 -18.050 1.00 0.00 C ATOM 245 OE1 GLU A 31 -4.377 3.732 -18.452 1.00 0.00 O ATOM 246 OE2 GLU A 31 -4.732 1.563 -18.476 1.00 0.00 O ATOM 0 H GLU A 31 -4.984 4.435 -13.502 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.362 4.284 -14.966 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.048 4.410 -15.890 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.728 2.787 -15.311 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.511 1.905 -16.797 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.835 3.528 -17.374 1.00 0.00 H new ATOM 253 N LEU A 32 -6.787 1.656 -13.158 1.00 0.00 N ATOM 254 CA LEU A 32 -7.318 0.363 -12.726 1.00 0.00 C ATOM 255 C LEU A 32 -8.847 0.388 -12.629 1.00 0.00 C ATOM 256 O LEU A 32 -9.511 -0.589 -12.977 1.00 0.00 O ATOM 257 CB LEU A 32 -6.722 -0.020 -11.369 1.00 0.00 C ATOM 258 CG LEU A 32 -7.086 -1.417 -10.865 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.484 -2.484 -11.767 1.00 0.00 C ATOM 260 CD2 LEU A 32 -6.621 -1.598 -9.430 1.00 0.00 C ATOM 0 H LEU A 32 -6.069 2.039 -12.543 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.038 -0.379 -13.473 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.636 0.053 -11.434 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.047 0.711 -10.629 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.170 -1.524 -10.890 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.754 -3.471 -11.393 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.868 -2.363 -12.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.399 -2.383 -11.776 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.887 -2.597 -9.085 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.539 -1.473 -9.379 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.103 -0.854 -8.795 1.00 0.00 H new ATOM 272 N ALA A 33 -9.398 1.511 -12.155 1.00 0.00 N ATOM 273 CA ALA A 33 -10.849 1.668 -12.011 1.00 0.00 C ATOM 274 C ALA A 33 -11.589 1.468 -13.337 1.00 0.00 C ATOM 275 O ALA A 33 -12.788 1.180 -13.343 1.00 0.00 O ATOM 276 CB ALA A 33 -11.172 3.038 -11.431 1.00 0.00 C ATOM 0 H ALA A 33 -8.859 2.326 -11.864 1.00 0.00 H new ATOM 0 HA ALA A 33 -11.194 0.892 -11.328 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.252 3.144 -11.328 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -10.703 3.139 -10.452 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -10.793 3.813 -12.097 1.00 0.00 H new ATOM 282 N ASP A 34 -10.873 1.628 -14.453 1.00 0.00 N ATOM 283 CA ASP A 34 -11.456 1.474 -15.786 1.00 0.00 C ATOM 284 C ASP A 34 -12.214 0.150 -15.932 1.00 0.00 C ATOM 285 O ASP A 34 -13.320 0.128 -16.475 1.00 0.00 O ATOM 286 CB ASP A 34 -10.355 1.570 -16.851 1.00 0.00 C ATOM 287 CG ASP A 34 -10.893 1.543 -18.273 1.00 0.00 C ATOM 288 OD1 ASP A 34 -11.422 0.492 -18.694 1.00 0.00 O ATOM 289 OD2 ASP A 34 -10.786 2.577 -18.965 1.00 0.00 O ATOM 0 H ASP A 34 -9.881 1.866 -14.458 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.176 2.280 -15.927 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.792 2.491 -16.700 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.657 0.744 -16.718 1.00 0.00 H new ATOM 294 N HIS A 35 -11.615 -0.954 -15.470 1.00 0.00 N ATOM 295 CA HIS A 35 -12.256 -2.266 -15.592 1.00 0.00 C ATOM 296 C HIS A 35 -12.511 -2.961 -14.245 1.00 0.00 C ATOM 297 O HIS A 35 -13.318 -3.891 -14.187 1.00 0.00 O ATOM 298 CB HIS A 35 -11.440 -3.185 -16.516 1.00 0.00 C ATOM 299 CG HIS A 35 -10.038 -3.473 -16.058 1.00 0.00 C ATOM 300 ND1 HIS A 35 -9.185 -4.308 -16.750 1.00 0.00 N ATOM 301 CD2 HIS A 35 -9.338 -3.039 -14.983 1.00 0.00 C ATOM 302 CE1 HIS A 35 -8.026 -4.374 -16.120 1.00 0.00 C ATOM 303 NE2 HIS A 35 -8.093 -3.613 -15.046 1.00 0.00 N ATOM 0 H HIS A 35 -10.702 -0.965 -15.015 1.00 0.00 H new ATOM 0 HA HIS A 35 -13.236 -2.077 -16.030 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -11.972 -4.131 -16.623 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.395 -2.731 -17.506 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.414 -4.799 -17.614 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.694 -2.365 -14.217 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.169 -4.953 -16.432 1.00 0.00 H new ATOM 312 N ILE A 36 -11.842 -2.531 -13.166 1.00 0.00 N ATOM 313 CA ILE A 36 -12.051 -3.165 -11.859 1.00 0.00 C ATOM 314 C ILE A 36 -12.035 -2.155 -10.704 1.00 0.00 C ATOM 315 O ILE A 36 -12.998 -2.078 -9.939 1.00 0.00 O ATOM 316 CB ILE A 36 -11.025 -4.299 -11.591 1.00 0.00 C ATOM 317 CG1 ILE A 36 -9.584 -3.773 -11.603 1.00 0.00 C ATOM 318 CG2 ILE A 36 -11.193 -5.415 -12.614 1.00 0.00 C ATOM 319 CD1 ILE A 36 -8.540 -4.856 -11.429 1.00 0.00 C ATOM 0 H ILE A 36 -11.168 -1.766 -13.170 1.00 0.00 H new ATOM 0 HA ILE A 36 -13.047 -3.606 -11.902 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.222 -4.697 -10.595 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.404 -3.254 -12.545 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.468 -3.038 -10.807 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.467 -6.204 -12.415 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.201 -5.823 -12.545 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.031 -5.018 -13.616 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.546 -4.409 -11.448 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.694 -5.360 -10.475 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.628 -5.580 -12.239 1.00 0.00 H new ATOM 331 N GLY A 37 -10.953 -1.383 -10.582 1.00 0.00 N ATOM 332 CA GLY A 37 -10.852 -0.395 -9.517 1.00 0.00 C ATOM 333 C GLY A 37 -10.881 -1.003 -8.122 1.00 0.00 C ATOM 334 O GLY A 37 -11.768 -0.690 -7.327 1.00 0.00 O ATOM 0 H GLY A 37 -10.145 -1.425 -11.203 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.927 0.168 -9.641 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.673 0.316 -9.612 1.00 0.00 H new ATOM 338 N PHE A 38 -9.905 -1.863 -7.822 1.00 0.00 N ATOM 339 CA PHE A 38 -9.818 -2.505 -6.507 1.00 0.00 C ATOM 340 C PHE A 38 -8.614 -1.994 -5.706 1.00 0.00 C ATOM 341 O PHE A 38 -8.236 -2.595 -4.698 1.00 0.00 O ATOM 342 CB PHE A 38 -9.728 -4.029 -6.657 1.00 0.00 C ATOM 343 CG PHE A 38 -11.013 -4.677 -7.089 1.00 0.00 C ATOM 344 CD1 PHE A 38 -11.603 -4.345 -8.296 1.00 0.00 C ATOM 345 CD2 PHE A 38 -11.629 -5.621 -6.285 1.00 0.00 C ATOM 346 CE1 PHE A 38 -12.784 -4.940 -8.694 1.00 0.00 C ATOM 347 CE2 PHE A 38 -12.811 -6.221 -6.676 1.00 0.00 C ATOM 348 CZ PHE A 38 -13.389 -5.879 -7.883 1.00 0.00 C ATOM 0 H PHE A 38 -9.165 -2.131 -8.470 1.00 0.00 H new ATOM 0 HA PHE A 38 -10.725 -2.248 -5.960 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.951 -4.267 -7.383 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.418 -4.460 -5.705 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -11.134 -3.611 -8.935 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -11.180 -5.892 -5.341 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -13.234 -4.671 -9.638 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -13.282 -6.956 -6.039 1.00 0.00 H new ATOM 0 HZ PHE A 38 -14.313 -6.346 -8.192 1.00 0.00 H new ATOM 358 N GLN A 39 -8.013 -0.885 -6.158 1.00 0.00 N ATOM 359 CA GLN A 39 -6.850 -0.297 -5.486 1.00 0.00 C ATOM 360 C GLN A 39 -5.686 -1.293 -5.392 1.00 0.00 C ATOM 361 O GLN A 39 -4.808 -1.156 -4.537 1.00 0.00 O ATOM 362 CB GLN A 39 -7.235 0.207 -4.090 1.00 0.00 C ATOM 363 CG GLN A 39 -8.321 1.272 -4.110 1.00 0.00 C ATOM 364 CD GLN A 39 -8.628 1.826 -2.730 1.00 0.00 C ATOM 365 OE1 GLN A 39 -9.011 1.088 -1.823 1.00 0.00 O ATOM 366 NE2 GLN A 39 -8.463 3.135 -2.567 1.00 0.00 N ATOM 0 H GLN A 39 -8.316 -0.377 -6.989 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.515 0.548 -6.087 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.574 -0.636 -3.488 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.349 0.611 -3.601 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.011 2.088 -4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.230 0.849 -4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.143 3.710 -3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.656 3.565 -1.662 1.00 0.00 H new ATOM 375 N GLU A 40 -5.677 -2.286 -6.288 1.00 0.00 N ATOM 376 CA GLU A 40 -4.617 -3.292 -6.319 1.00 0.00 C ATOM 377 C GLU A 40 -3.408 -2.799 -7.122 1.00 0.00 C ATOM 378 O GLU A 40 -2.337 -3.406 -7.076 1.00 0.00 O ATOM 379 CB GLU A 40 -5.141 -4.606 -6.912 1.00 0.00 C ATOM 380 CG GLU A 40 -5.652 -4.476 -8.341 1.00 0.00 C ATOM 381 CD GLU A 40 -6.157 -5.789 -8.909 1.00 0.00 C ATOM 382 OE1 GLU A 40 -7.131 -6.342 -8.355 1.00 0.00 O ATOM 383 OE2 GLU A 40 -5.580 -6.262 -9.911 1.00 0.00 O ATOM 0 H GLU A 40 -6.395 -2.412 -7.002 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.296 -3.469 -5.292 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.343 -5.348 -6.888 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.946 -4.983 -6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.456 -3.741 -8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.851 -4.096 -8.975 1.00 0.00 H new ATOM 390 N ALA A 41 -3.583 -1.693 -7.853 1.00 0.00 N ATOM 391 CA ALA A 41 -2.507 -1.122 -8.655 1.00 0.00 C ATOM 392 C ALA A 41 -1.503 -0.356 -7.788 1.00 0.00 C ATOM 393 O ALA A 41 -0.367 -0.130 -8.206 1.00 0.00 O ATOM 394 CB ALA A 41 -3.081 -0.213 -9.732 1.00 0.00 C ATOM 0 H ALA A 41 -4.462 -1.178 -7.903 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.972 -1.944 -9.130 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -2.268 0.207 -10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.742 -0.789 -10.380 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.644 0.594 -9.264 1.00 0.00 H new ATOM 400 N TYR A 42 -1.925 0.039 -6.582 1.00 0.00 N ATOM 401 CA TYR A 42 -1.060 0.776 -5.661 1.00 0.00 C ATOM 402 C TYR A 42 0.171 -0.047 -5.275 1.00 0.00 C ATOM 403 O TYR A 42 1.293 0.464 -5.288 1.00 0.00 O ATOM 404 CB TYR A 42 -1.846 1.179 -4.407 1.00 0.00 C ATOM 405 CG TYR A 42 -1.045 1.992 -3.411 1.00 0.00 C ATOM 406 CD1 TYR A 42 0.001 1.420 -2.698 1.00 0.00 C ATOM 407 CD2 TYR A 42 -1.334 3.331 -3.188 1.00 0.00 C ATOM 408 CE1 TYR A 42 0.733 2.158 -1.790 1.00 0.00 C ATOM 409 CE2 TYR A 42 -0.605 4.076 -2.283 1.00 0.00 C ATOM 410 CZ TYR A 42 0.427 3.485 -1.586 1.00 0.00 C ATOM 411 OH TYR A 42 1.153 4.224 -0.680 1.00 0.00 O ATOM 0 H TYR A 42 -2.862 -0.141 -6.223 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.714 1.676 -6.170 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.721 1.754 -4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.211 0.278 -3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.246 0.380 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.142 3.798 -3.731 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.542 1.697 -1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.842 5.117 -2.122 1.00 0.00 H new ATOM 0 HH TYR A 42 1.981 4.536 -1.101 1.00 0.00 H new ATOM 421 N ARG A 43 -0.045 -1.318 -4.930 1.00 0.00 N ATOM 422 CA ARG A 43 1.050 -2.208 -4.536 1.00 0.00 C ATOM 423 C ARG A 43 2.007 -2.486 -5.699 1.00 0.00 C ATOM 424 O ARG A 43 3.164 -2.849 -5.479 1.00 0.00 O ATOM 425 CB ARG A 43 0.505 -3.528 -3.984 1.00 0.00 C ATOM 426 CG ARG A 43 -0.331 -4.319 -4.977 1.00 0.00 C ATOM 427 CD ARG A 43 -0.844 -5.615 -4.367 1.00 0.00 C ATOM 428 NE ARG A 43 0.244 -6.502 -3.950 1.00 0.00 N ATOM 429 CZ ARG A 43 0.059 -7.684 -3.357 1.00 0.00 C ATOM 430 NH1 ARG A 43 -1.169 -8.129 -3.105 1.00 0.00 N ATOM 431 NH2 ARG A 43 1.108 -8.424 -3.013 1.00 0.00 N ATOM 0 H ARG A 43 -0.967 -1.754 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 43 1.611 -1.697 -3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.342 -4.145 -3.657 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.100 -3.318 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.174 -3.713 -5.308 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.267 -4.543 -5.860 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.472 -5.385 -3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.473 -6.131 -5.092 1.00 0.00 H new ATOM 0 HE ARG A 43 1.202 -6.198 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.979 -7.566 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.301 -9.033 -2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.053 -8.089 -3.202 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.968 -9.327 -2.560 1.00 0.00 H new ATOM 445 N ARG A 44 1.525 -2.313 -6.932 1.00 0.00 N ATOM 446 CA ARG A 44 2.347 -2.544 -8.122 1.00 0.00 C ATOM 447 C ARG A 44 3.607 -1.676 -8.102 1.00 0.00 C ATOM 448 O ARG A 44 4.668 -2.106 -8.558 1.00 0.00 O ATOM 449 CB ARG A 44 1.541 -2.267 -9.393 1.00 0.00 C ATOM 450 CG ARG A 44 0.309 -3.147 -9.533 1.00 0.00 C ATOM 451 CD ARG A 44 -0.497 -2.791 -10.772 1.00 0.00 C ATOM 452 NE ARG A 44 -1.717 -3.593 -10.881 1.00 0.00 N ATOM 453 CZ ARG A 44 -2.624 -3.450 -11.850 1.00 0.00 C ATOM 454 NH1 ARG A 44 -2.463 -2.528 -12.797 1.00 0.00 N ATOM 455 NH2 ARG A 44 -3.700 -4.230 -11.870 1.00 0.00 N ATOM 0 H ARG A 44 0.571 -2.014 -7.132 1.00 0.00 H new ATOM 0 HA ARG A 44 2.652 -3.590 -8.116 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.233 -1.221 -9.398 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.184 -2.414 -10.261 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.612 -4.193 -9.584 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.318 -3.040 -8.648 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.760 -1.734 -10.742 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.117 -2.942 -11.660 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.885 -4.306 -10.171 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.641 -1.924 -12.786 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.161 -2.426 -13.533 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.832 -4.936 -11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.394 -4.122 -12.609 1.00 0.00 H new ATOM 469 N PHE A 45 3.489 -0.459 -7.560 1.00 0.00 N ATOM 470 CA PHE A 45 4.627 0.455 -7.471 1.00 0.00 C ATOM 471 C PHE A 45 5.015 0.738 -6.011 1.00 0.00 C ATOM 472 O PHE A 45 5.660 1.747 -5.717 1.00 0.00 O ATOM 473 CB PHE A 45 4.350 1.765 -8.231 1.00 0.00 C ATOM 474 CG PHE A 45 3.111 2.511 -7.804 1.00 0.00 C ATOM 475 CD1 PHE A 45 1.849 1.984 -8.029 1.00 0.00 C ATOM 476 CD2 PHE A 45 3.211 3.748 -7.187 1.00 0.00 C ATOM 477 CE1 PHE A 45 0.716 2.673 -7.647 1.00 0.00 C ATOM 478 CE2 PHE A 45 2.079 4.441 -6.802 1.00 0.00 C ATOM 479 CZ PHE A 45 0.830 3.903 -7.032 1.00 0.00 C ATOM 0 H PHE A 45 2.619 -0.087 -7.178 1.00 0.00 H new ATOM 0 HA PHE A 45 5.475 -0.038 -7.946 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.210 2.424 -8.110 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.269 1.538 -9.294 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.751 1.022 -8.509 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.186 4.176 -7.005 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.261 2.249 -7.829 1.00 0.00 H new ATOM 0 HE2 PHE A 45 2.172 5.404 -6.321 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.056 4.443 -6.732 1.00 0.00 H new ATOM 489 N TYR A 46 4.640 -0.176 -5.107 1.00 0.00 N ATOM 490 CA TYR A 46 4.964 -0.050 -3.685 1.00 0.00 C ATOM 491 C TYR A 46 5.388 -1.398 -3.104 1.00 0.00 C ATOM 492 O TYR A 46 6.552 -1.587 -2.744 1.00 0.00 O ATOM 493 CB TYR A 46 3.778 0.507 -2.891 1.00 0.00 C ATOM 494 CG TYR A 46 3.743 2.017 -2.822 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.454 2.782 -3.944 1.00 0.00 C ATOM 496 CD2 TYR A 46 4.012 2.676 -1.629 1.00 0.00 C ATOM 497 CE1 TYR A 46 3.432 4.162 -3.877 1.00 0.00 C ATOM 498 CE2 TYR A 46 3.990 4.054 -1.555 1.00 0.00 C ATOM 499 CZ TYR A 46 3.700 4.792 -2.681 1.00 0.00 C ATOM 500 OH TYR A 46 3.679 6.166 -2.611 1.00 0.00 O ATOM 0 H TYR A 46 4.109 -1.015 -5.340 1.00 0.00 H new ATOM 0 HA TYR A 46 5.795 0.650 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 46 2.852 0.152 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.812 0.107 -1.878 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.243 2.291 -4.883 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.242 2.100 -0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.206 4.744 -4.758 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.199 4.551 -0.619 1.00 0.00 H new ATOM 0 HH TYR A 46 4.500 6.484 -2.181 1.00 0.00 H new ATOM 510 N GLY A 47 4.438 -2.332 -3.019 1.00 0.00 N ATOM 511 CA GLY A 47 4.731 -3.651 -2.486 1.00 0.00 C ATOM 512 C GLY A 47 3.620 -4.185 -1.599 1.00 0.00 C ATOM 513 O GLY A 47 2.781 -4.963 -2.057 1.00 0.00 O ATOM 0 H GLY A 47 3.470 -2.195 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.896 -4.343 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.658 -3.610 -1.915 1.00 0.00 H new ATOM 517 N PRO A 48 3.592 -3.788 -0.311 1.00 0.00 N ATOM 518 CA PRO A 48 2.574 -4.241 0.640 1.00 0.00 C ATOM 519 C PRO A 48 1.266 -3.457 0.520 1.00 0.00 C ATOM 520 O PRO A 48 1.000 -2.550 1.312 1.00 0.00 O ATOM 521 CB PRO A 48 3.243 -3.989 1.991 1.00 0.00 C ATOM 522 CG PRO A 48 4.118 -2.803 1.761 1.00 0.00 C ATOM 523 CD PRO A 48 4.561 -2.868 0.320 1.00 0.00 C ATOM 0 HA PRO A 48 2.282 -5.278 0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.505 -3.792 2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.823 -4.853 2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.577 -1.878 1.959 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.977 -2.819 2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.541 -1.884 -0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.581 -3.242 0.233 1.00 0.00 H new ATOM 531 N VAL A 49 0.454 -3.820 -0.481 1.00 0.00 N ATOM 532 CA VAL A 49 -0.837 -3.167 -0.731 1.00 0.00 C ATOM 533 C VAL A 49 -0.659 -1.766 -1.324 1.00 0.00 C ATOM 534 O VAL A 49 -1.424 -1.420 -2.249 1.00 0.00 O ATOM 535 CB VAL A 49 -1.699 -3.072 0.551 1.00 0.00 C ATOM 536 CG1 VAL A 49 -3.056 -2.454 0.243 1.00 0.00 C ATOM 537 CG2 VAL A 49 -1.866 -4.444 1.190 1.00 0.00 C ATOM 538 OXT VAL A 49 0.237 -1.028 -0.862 1.00 0.00 O ATOM 0 H VAL A 49 0.672 -4.570 -1.137 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.356 -3.796 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.183 -2.425 1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.646 -2.397 1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.916 -1.452 -0.162 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.579 -3.071 -0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.475 -4.355 2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -2.356 -5.116 0.486 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.887 -4.844 1.453 1.00 0.00 H new