USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=-0.035) USER MOD Single : A 17 THR OG1 : rot -48:sc= 1.02 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.042) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-2) USER MOD Single : A 36 GLN : amide:sc= -0.0951 X(o=-0.095,f=-0.015) USER MOD Single : A 38 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.0077) USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= 0.00462 (180deg=0.00119) USER MOD Single : A 41 HIS : no HD1:sc= -3.14 K(o=-3.1,f=-0.88) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.206 USER MOD Single : A 46 ASN : amide:sc= -2.11! C(o=-2.1!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.369 -18.766 3.285 1.00 0.00 N ATOM 54 CA ASP A 5 12.688 -17.418 3.628 1.00 0.00 C ATOM 55 C ASP A 5 11.391 -16.649 3.674 1.00 0.00 C ATOM 56 O ASP A 5 10.406 -17.103 4.249 1.00 0.00 O ATOM 57 CB ASP A 5 13.613 -16.749 2.611 1.00 0.00 C ATOM 58 CG ASP A 5 14.337 -15.545 3.196 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.119 -15.739 4.161 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.113 -14.415 2.683 1.00 0.00 O ATOM 0 HA ASP A 5 13.211 -17.421 4.584 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.346 -17.474 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.031 -16.435 1.745 1.00 0.00 H new ATOM 65 N GLY A 6 11.382 -15.458 3.057 1.00 0.00 N ATOM 66 CA GLY A 6 10.186 -14.648 3.056 1.00 0.00 C ATOM 67 C GLY A 6 10.399 -13.537 2.066 1.00 0.00 C ATOM 68 O GLY A 6 9.457 -13.055 1.452 1.00 0.00 O ATOM 0 H GLY A 6 12.179 -15.053 2.566 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.317 -15.246 2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.994 -14.245 4.050 1.00 0.00 H new ATOM 72 N THR A 7 11.671 -13.101 1.902 1.00 0.00 N ATOM 73 CA THR A 7 11.963 -12.034 0.959 1.00 0.00 C ATOM 74 C THR A 7 12.478 -12.694 -0.274 1.00 0.00 C ATOM 75 O THR A 7 12.259 -12.233 -1.388 1.00 0.00 O ATOM 76 CB THR A 7 13.016 -11.066 1.451 1.00 0.00 C ATOM 77 OG1 THR A 7 12.513 -10.318 2.554 1.00 0.00 O ATOM 78 CG2 THR A 7 13.399 -10.126 0.303 1.00 0.00 C ATOM 0 H THR A 7 12.480 -13.469 2.402 1.00 0.00 H new ATOM 0 HA THR A 7 11.054 -11.454 0.800 1.00 0.00 H new ATOM 0 HB THR A 7 13.897 -11.616 1.782 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.201 -9.695 2.868 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.158 -9.423 0.646 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.794 -10.709 -0.529 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.518 -9.576 -0.026 1.00 0.00 H new ATOM 86 N TRP A 8 13.185 -13.799 -0.079 1.00 0.00 N ATOM 87 CA TRP A 8 13.730 -14.532 -1.178 1.00 0.00 C ATOM 88 C TRP A 8 12.564 -15.021 -2.037 1.00 0.00 C ATOM 89 O TRP A 8 12.656 -15.064 -3.258 1.00 0.00 O ATOM 90 CB TRP A 8 14.537 -15.754 -0.702 1.00 0.00 C ATOM 91 CG TRP A 8 14.311 -16.988 -1.525 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.055 -17.470 -2.554 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.212 -17.914 -1.358 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.502 -18.611 -3.036 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.366 -18.897 -2.308 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.161 -17.945 -0.493 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.485 -19.924 -2.416 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.261 -18.980 -0.593 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.422 -19.961 -1.547 1.00 0.00 C ATOM 0 H TRP A 8 13.387 -14.196 0.839 1.00 0.00 H new ATOM 0 HA TRP A 8 14.402 -13.881 -1.737 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.598 -15.506 -0.720 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.277 -15.968 0.335 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.956 -17.011 -2.933 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.867 -19.166 -3.810 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.037 -17.175 0.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.616 -20.691 -3.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.420 -19.024 0.083 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.706 -20.767 -1.612 1.00 0.00 H new ATOM 110 N VAL A 9 11.450 -15.394 -1.386 1.00 0.00 N ATOM 111 CA VAL A 9 10.297 -15.885 -2.124 1.00 0.00 C ATOM 112 C VAL A 9 9.679 -14.727 -2.870 1.00 0.00 C ATOM 113 O VAL A 9 9.015 -14.917 -3.886 1.00 0.00 O ATOM 114 CB VAL A 9 9.248 -16.482 -1.243 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.676 -15.374 -0.348 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.195 -17.120 -2.129 1.00 0.00 C ATOM 0 H VAL A 9 11.333 -15.363 -0.373 1.00 0.00 H new ATOM 0 HA VAL A 9 10.651 -16.669 -2.794 1.00 0.00 H new ATOM 0 HB VAL A 9 9.651 -17.256 -0.590 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.908 -15.792 0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.475 -14.949 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.239 -14.593 -0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.417 -17.564 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.755 -16.361 -2.775 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.656 -17.895 -2.742 1.00 0.00 H new ATOM 126 N LYS A 10 9.886 -13.499 -2.376 1.00 0.00 N ATOM 127 CA LYS A 10 9.316 -12.347 -3.050 1.00 0.00 C ATOM 128 C LYS A 10 9.953 -12.274 -4.412 1.00 0.00 C ATOM 129 O LYS A 10 9.391 -11.716 -5.339 1.00 0.00 O ATOM 130 CB LYS A 10 9.577 -11.011 -2.330 1.00 0.00 C ATOM 131 CG LYS A 10 8.812 -10.895 -1.014 1.00 0.00 C ATOM 132 CD LYS A 10 9.083 -9.569 -0.295 1.00 0.00 C ATOM 133 CE LYS A 10 8.314 -9.451 1.022 1.00 0.00 C ATOM 134 NZ LYS A 10 8.617 -8.161 1.682 1.00 0.00 N ATOM 0 H LYS A 10 10.428 -13.290 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 10 8.235 -12.481 -3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.645 -10.910 -2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.293 -10.188 -2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.744 -10.988 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.090 -11.722 -0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.151 -9.477 -0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.807 -8.742 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.243 -9.528 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.581 -10.276 1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.088 -8.095 2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.637 -8.103 1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.340 -7.378 1.057 1.00 0.00 H new ATOM 148 N CYS A 11 11.165 -12.850 -4.540 1.00 0.00 N ATOM 149 CA CYS A 11 11.849 -12.839 -5.810 1.00 0.00 C ATOM 150 C CYS A 11 11.169 -13.853 -6.674 1.00 0.00 C ATOM 151 O CYS A 11 10.936 -13.625 -7.858 1.00 0.00 O ATOM 152 CB CYS A 11 13.340 -13.224 -5.700 1.00 0.00 C ATOM 153 SG CYS A 11 13.932 -14.050 -7.207 1.00 0.00 S ATOM 0 H CYS A 11 11.667 -13.316 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 11 11.809 -11.828 -6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.935 -12.329 -5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.484 -13.882 -4.843 1.00 0.00 H new ATOM 158 N ARG A 12 10.842 -15.012 -6.079 1.00 0.00 N ATOM 159 CA ARG A 12 10.190 -16.050 -6.811 1.00 0.00 C ATOM 160 C ARG A 12 8.931 -15.479 -7.371 1.00 0.00 C ATOM 161 O ARG A 12 8.603 -15.684 -8.530 1.00 0.00 O ATOM 162 CB ARG A 12 9.796 -17.227 -5.925 1.00 0.00 C ATOM 163 CG ARG A 12 10.987 -17.919 -5.314 1.00 0.00 C ATOM 164 CD ARG A 12 11.585 -18.965 -6.236 1.00 0.00 C ATOM 165 NE ARG A 12 12.658 -19.668 -5.500 1.00 0.00 N ATOM 166 CZ ARG A 12 13.091 -20.899 -5.921 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.519 -21.487 -7.012 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.089 -21.539 -5.246 1.00 0.00 N ATOM 0 H ARG A 12 11.027 -15.229 -5.100 1.00 0.00 H new ATOM 0 HA ARG A 12 10.878 -16.410 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.139 -16.874 -5.130 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.226 -17.945 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.748 -17.178 -5.068 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.688 -18.392 -4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.819 -19.671 -6.558 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.985 -18.496 -7.135 1.00 0.00 H new ATOM 0 HE ARG A 12 13.077 -19.236 -4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.770 -21.011 -7.514 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.841 -22.403 -7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.513 -21.102 -4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.411 -22.455 -5.559 1.00 0.00 H new ATOM 182 N HIS A 13 8.210 -14.742 -6.539 1.00 0.00 N ATOM 183 CA HIS A 13 6.958 -14.147 -6.971 1.00 0.00 C ATOM 184 C HIS A 13 7.268 -13.011 -7.935 1.00 0.00 C ATOM 185 O HIS A 13 6.566 -12.815 -8.921 1.00 0.00 O ATOM 186 CB HIS A 13 6.145 -13.569 -5.807 1.00 0.00 C ATOM 187 CG HIS A 13 4.990 -12.727 -6.246 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.848 -13.326 -6.773 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.847 -11.376 -6.221 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.050 -12.310 -7.051 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.605 -11.121 -6.737 1.00 0.00 N ATOM 0 H HIS A 13 8.468 -14.544 -5.572 1.00 0.00 H new ATOM 0 HA HIS A 13 6.367 -14.935 -7.438 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.774 -14.388 -5.191 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.803 -12.970 -5.177 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.566 -10.652 -5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.065 -12.419 -7.481 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.178 -10.203 -6.861 1.00 0.00 H new ATOM 199 N ASP A 14 8.326 -12.246 -7.648 1.00 0.00 N ATOM 200 CA ASP A 14 8.680 -11.117 -8.511 1.00 0.00 C ATOM 201 C ASP A 14 8.937 -11.634 -9.913 1.00 0.00 C ATOM 202 O ASP A 14 8.366 -11.142 -10.871 1.00 0.00 O ATOM 203 CB ASP A 14 9.951 -10.380 -8.049 1.00 0.00 C ATOM 204 CG ASP A 14 10.123 -9.039 -8.751 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.219 -8.177 -8.608 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.162 -8.863 -9.439 1.00 0.00 O ATOM 0 H ASP A 14 8.939 -12.383 -6.844 1.00 0.00 H new ATOM 0 HA ASP A 14 7.846 -10.416 -8.472 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.906 -10.222 -6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.823 -11.005 -8.243 1.00 0.00 H new ATOM 211 N CYS A 15 9.805 -12.646 -10.046 1.00 0.00 N ATOM 212 CA CYS A 15 10.109 -13.170 -11.371 1.00 0.00 C ATOM 213 C CYS A 15 8.907 -13.903 -11.855 1.00 0.00 C ATOM 214 O CYS A 15 8.684 -14.014 -13.047 1.00 0.00 O ATOM 215 CB CYS A 15 11.308 -14.153 -11.393 1.00 0.00 C ATOM 216 SG CYS A 15 12.882 -13.306 -11.018 1.00 0.00 S ATOM 0 H CYS A 15 10.292 -13.102 -9.275 1.00 0.00 H new ATOM 0 HA CYS A 15 10.377 -12.322 -12.001 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.140 -14.948 -10.666 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.373 -14.626 -12.373 1.00 0.00 H new ATOM 221 N PHE A 16 8.104 -14.429 -10.926 1.00 0.00 N ATOM 222 CA PHE A 16 6.928 -15.163 -11.319 1.00 0.00 C ATOM 223 C PHE A 16 6.017 -14.229 -12.056 1.00 0.00 C ATOM 224 O PHE A 16 5.503 -14.560 -13.105 1.00 0.00 O ATOM 225 CB PHE A 16 6.158 -15.725 -10.154 1.00 0.00 C ATOM 226 CG PHE A 16 4.988 -16.514 -10.561 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.146 -17.650 -11.324 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.725 -16.129 -10.189 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.056 -18.387 -11.702 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.636 -16.868 -10.570 1.00 0.00 C ATOM 231 CZ PHE A 16 2.803 -17.997 -11.325 1.00 0.00 C ATOM 0 H PHE A 16 8.253 -14.356 -9.920 1.00 0.00 H new ATOM 0 HA PHE A 16 7.263 -16.001 -11.931 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.821 -16.351 -9.557 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.831 -14.906 -9.514 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.135 -17.961 -11.626 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.588 -15.239 -9.593 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.187 -19.277 -12.299 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.644 -16.559 -10.274 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.944 -18.580 -11.623 1.00 0.00 H new ATOM 241 N THR A 17 5.796 -13.035 -11.499 1.00 0.00 N ATOM 242 CA THR A 17 4.913 -12.081 -12.155 1.00 0.00 C ATOM 243 C THR A 17 5.529 -11.724 -13.480 1.00 0.00 C ATOM 244 O THR A 17 4.831 -11.551 -14.471 1.00 0.00 O ATOM 245 CB THR A 17 4.711 -10.811 -11.374 1.00 0.00 C ATOM 246 OG1 THR A 17 5.962 -10.179 -11.119 1.00 0.00 O ATOM 247 CG2 THR A 17 4.018 -11.160 -10.059 1.00 0.00 C ATOM 0 H THR A 17 6.205 -12.717 -10.621 1.00 0.00 H new ATOM 0 HA THR A 17 3.936 -12.553 -12.253 1.00 0.00 H new ATOM 0 HB THR A 17 4.096 -10.118 -11.948 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.599 -10.840 -10.776 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.862 -10.251 -9.477 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.055 -11.627 -10.268 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.641 -11.852 -9.492 1.00 0.00 H new ATOM 255 N LYS A 18 6.865 -11.601 -13.511 1.00 0.00 N ATOM 256 CA LYS A 18 7.537 -11.270 -14.754 1.00 0.00 C ATOM 257 C LYS A 18 7.322 -12.422 -15.696 1.00 0.00 C ATOM 258 O LYS A 18 7.246 -12.247 -16.911 1.00 0.00 O ATOM 259 CB LYS A 18 9.057 -11.071 -14.599 1.00 0.00 C ATOM 260 CG LYS A 18 9.420 -9.665 -14.128 1.00 0.00 C ATOM 261 CD LYS A 18 8.361 -9.066 -13.209 1.00 0.00 C ATOM 262 CE LYS A 18 8.908 -7.944 -12.339 1.00 0.00 C ATOM 263 NZ LYS A 18 9.411 -6.835 -13.181 1.00 0.00 N ATOM 0 H LYS A 18 7.479 -11.724 -12.706 1.00 0.00 H new ATOM 0 HA LYS A 18 7.123 -10.328 -15.114 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.444 -11.800 -13.887 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.545 -11.268 -15.554 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.375 -9.696 -13.604 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.552 -9.018 -14.995 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.536 -8.685 -13.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.954 -9.850 -12.571 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.126 -7.578 -11.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.712 -8.323 -11.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.655 -6.024 -12.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.257 -7.148 -13.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.675 -6.553 -13.859 1.00 0.00 H new ATOM 277 N TYR A 19 7.223 -13.634 -15.134 1.00 0.00 N ATOM 278 CA TYR A 19 7.031 -14.801 -15.942 1.00 0.00 C ATOM 279 C TYR A 19 5.611 -14.793 -16.428 1.00 0.00 C ATOM 280 O TYR A 19 5.347 -15.008 -17.604 1.00 0.00 O ATOM 281 CB TYR A 19 7.260 -16.088 -15.175 1.00 0.00 C ATOM 282 CG TYR A 19 6.555 -17.249 -15.743 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.013 -17.851 -16.890 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.430 -17.738 -15.133 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.354 -18.930 -17.416 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.771 -18.813 -15.658 1.00 0.00 C ATOM 287 CZ TYR A 19 5.233 -19.411 -16.801 1.00 0.00 C ATOM 288 OH TYR A 19 4.551 -20.523 -17.340 1.00 0.00 O ATOM 0 H TYR A 19 7.275 -13.811 -14.131 1.00 0.00 H new ATOM 0 HA TYR A 19 7.753 -14.769 -16.758 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.329 -16.300 -15.149 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.938 -15.948 -14.143 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.898 -17.471 -17.379 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.062 -17.271 -14.232 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.720 -19.400 -18.317 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.884 -19.192 -15.172 1.00 0.00 H new ATOM 0 HH TYR A 19 3.776 -20.735 -16.779 1.00 0.00 H new ATOM 298 N LYS A 20 4.667 -14.558 -15.509 1.00 0.00 N ATOM 299 CA LYS A 20 3.274 -14.530 -15.880 1.00 0.00 C ATOM 300 C LYS A 20 3.124 -13.492 -16.941 1.00 0.00 C ATOM 301 O LYS A 20 2.355 -13.652 -17.876 1.00 0.00 O ATOM 302 CB LYS A 20 2.357 -14.145 -14.720 1.00 0.00 C ATOM 303 CG LYS A 20 2.508 -15.076 -13.538 1.00 0.00 C ATOM 304 CD LYS A 20 1.339 -16.054 -13.405 1.00 0.00 C ATOM 305 CE LYS A 20 1.445 -17.235 -14.374 1.00 0.00 C ATOM 306 NZ LYS A 20 0.577 -17.017 -15.553 1.00 0.00 N ATOM 0 H LYS A 20 4.852 -14.388 -14.520 1.00 0.00 H new ATOM 0 HA LYS A 20 2.988 -15.529 -16.209 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.579 -13.125 -14.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.321 -14.156 -15.059 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.437 -15.638 -13.639 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.590 -14.487 -12.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.300 -16.430 -12.383 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.404 -15.523 -13.586 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.479 -17.359 -14.694 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.156 -18.156 -13.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.661 -17.827 -16.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.411 -16.922 -15.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.871 -16.149 -16.045 1.00 0.00 H new ATOM 320 N SER A 21 3.873 -12.398 -16.803 1.00 0.00 N ATOM 321 CA SER A 21 3.800 -11.327 -17.785 1.00 0.00 C ATOM 322 C SER A 21 4.295 -11.887 -19.100 1.00 0.00 C ATOM 323 O SER A 21 3.791 -11.543 -20.163 1.00 0.00 O ATOM 324 CB SER A 21 4.673 -10.106 -17.427 1.00 0.00 C ATOM 325 OG SER A 21 4.517 -9.087 -18.410 1.00 0.00 O ATOM 0 H SER A 21 4.524 -12.235 -16.035 1.00 0.00 H new ATOM 0 HA SER A 21 2.767 -10.982 -17.826 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.391 -9.722 -16.447 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.720 -10.404 -17.364 1.00 0.00 H new ATOM 0 HG SER A 21 5.074 -8.316 -18.173 1.00 0.00 H new ATOM 331 N CYS A 22 5.313 -12.765 -19.034 1.00 0.00 N ATOM 332 CA CYS A 22 5.863 -13.353 -20.244 1.00 0.00 C ATOM 333 C CYS A 22 4.807 -14.257 -20.836 1.00 0.00 C ATOM 334 O CYS A 22 4.662 -14.347 -22.050 1.00 0.00 O ATOM 335 CB CYS A 22 7.118 -14.204 -19.979 1.00 0.00 C ATOM 336 SG CYS A 22 8.055 -14.519 -21.509 1.00 0.00 S ATOM 0 H CYS A 22 5.756 -13.071 -18.168 1.00 0.00 H new ATOM 0 HA CYS A 22 6.148 -12.540 -20.911 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.758 -13.694 -19.259 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.826 -15.153 -19.530 1.00 0.00 H new ATOM 463 N GLN A 32 7.451 -24.084 -26.720 1.00 0.00 N ATOM 464 CA GLN A 32 8.860 -23.892 -26.442 1.00 0.00 C ATOM 465 C GLN A 32 9.071 -22.443 -26.090 1.00 0.00 C ATOM 466 O GLN A 32 9.788 -22.122 -25.153 1.00 0.00 O ATOM 467 CB GLN A 32 9.744 -24.210 -27.636 1.00 0.00 C ATOM 468 CG GLN A 32 11.234 -24.121 -27.304 1.00 0.00 C ATOM 469 CD GLN A 32 12.024 -24.541 -28.533 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.455 -24.912 -29.555 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.375 -24.480 -28.433 1.00 0.00 N ATOM 0 HA GLN A 32 9.133 -24.568 -25.631 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.515 -25.213 -27.996 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.514 -23.520 -28.448 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.498 -23.104 -27.013 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.474 -24.767 -26.460 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.808 -24.166 -27.565 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.958 -24.748 -29.226 1.00 0.00 H new ATOM 480 N SER A 33 8.441 -21.539 -26.855 1.00 0.00 N ATOM 481 CA SER A 33 8.601 -20.114 -26.590 1.00 0.00 C ATOM 482 C SER A 33 8.039 -19.834 -25.215 1.00 0.00 C ATOM 483 O SER A 33 8.615 -19.078 -24.440 1.00 0.00 O ATOM 484 CB SER A 33 7.858 -19.220 -27.594 1.00 0.00 C ATOM 485 OG SER A 33 8.401 -19.395 -28.897 1.00 0.00 O ATOM 0 H SER A 33 7.832 -21.767 -27.641 1.00 0.00 H new ATOM 0 HA SER A 33 9.663 -19.883 -26.672 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.796 -19.467 -27.597 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.941 -18.175 -27.294 1.00 0.00 H new ATOM 0 HG SER A 33 7.921 -18.823 -29.531 1.00 0.00 H new ATOM 491 N CYS A 34 6.888 -20.448 -24.897 1.00 0.00 N ATOM 492 CA CYS A 34 6.281 -20.235 -23.597 1.00 0.00 C ATOM 493 C CYS A 34 7.190 -20.867 -22.565 1.00 0.00 C ATOM 494 O CYS A 34 7.341 -20.359 -21.461 1.00 0.00 O ATOM 495 CB CYS A 34 4.885 -20.876 -23.463 1.00 0.00 C ATOM 496 SG CYS A 34 3.678 -20.063 -24.558 1.00 0.00 S ATOM 0 H CYS A 34 6.378 -21.080 -25.514 1.00 0.00 H new ATOM 0 HA CYS A 34 6.156 -19.161 -23.457 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.944 -21.937 -23.707 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.547 -20.805 -22.429 1.00 0.00 H new ATOM 0 HG CYS A 34 2.516 -20.630 -24.420 1.00 0.00 H new ATOM 501 N HIS A 35 7.810 -22.010 -22.927 1.00 0.00 N ATOM 502 CA HIS A 35 8.702 -22.689 -22.002 1.00 0.00 C ATOM 503 C HIS A 35 9.864 -21.771 -21.726 1.00 0.00 C ATOM 504 O HIS A 35 10.375 -21.724 -20.623 1.00 0.00 O ATOM 505 CB HIS A 35 9.263 -24.001 -22.556 1.00 0.00 C ATOM 506 CG HIS A 35 10.269 -24.646 -21.658 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.882 -25.145 -20.416 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.597 -24.847 -21.855 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.996 -25.634 -19.902 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.052 -25.481 -20.728 1.00 0.00 N ATOM 0 H HIS A 35 7.705 -22.463 -23.835 1.00 0.00 H new ATOM 0 HA HIS A 35 8.127 -22.930 -21.108 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.440 -24.696 -22.725 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.723 -23.810 -23.525 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.176 -24.565 -22.722 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.055 -26.103 -18.931 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.010 -25.781 -20.547 1.00 0.00 H new ATOM 518 N GLN A 36 10.300 -21.023 -22.757 1.00 0.00 N ATOM 519 CA GLN A 36 11.425 -20.114 -22.587 1.00 0.00 C ATOM 520 C GLN A 36 11.059 -19.127 -21.520 1.00 0.00 C ATOM 521 O GLN A 36 11.895 -18.712 -20.743 1.00 0.00 O ATOM 522 CB GLN A 36 11.755 -19.326 -23.848 1.00 0.00 C ATOM 523 CG GLN A 36 12.376 -20.197 -24.930 1.00 0.00 C ATOM 524 CD GLN A 36 13.854 -20.344 -24.629 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.658 -19.488 -24.982 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.225 -21.455 -23.957 1.00 0.00 N ATOM 0 H GLN A 36 9.894 -21.035 -23.693 1.00 0.00 H new ATOM 0 HA GLN A 36 12.298 -20.716 -22.333 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.846 -18.865 -24.234 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.441 -18.517 -23.598 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.894 -21.174 -24.954 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.231 -19.745 -25.911 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.524 -22.143 -23.682 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.207 -21.607 -23.725 1.00 0.00 H new ATOM 535 N CYS A 37 9.788 -18.733 -21.481 1.00 0.00 N ATOM 536 CA CYS A 37 9.349 -17.771 -20.478 1.00 0.00 C ATOM 537 C CYS A 37 9.560 -18.393 -19.134 1.00 0.00 C ATOM 538 O CYS A 37 9.985 -17.735 -18.189 1.00 0.00 O ATOM 539 CB CYS A 37 7.862 -17.418 -20.590 1.00 0.00 C ATOM 540 SG CYS A 37 7.521 -16.395 -22.058 1.00 0.00 S ATOM 0 H CYS A 37 9.060 -19.057 -22.117 1.00 0.00 H new ATOM 0 HA CYS A 37 9.921 -16.855 -20.627 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.273 -18.334 -20.640 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.546 -16.885 -19.693 1.00 0.00 H new ATOM 545 N HIS A 38 9.266 -19.680 -19.038 1.00 0.00 N ATOM 546 CA HIS A 38 9.414 -20.378 -17.781 1.00 0.00 C ATOM 547 C HIS A 38 10.878 -20.547 -17.521 1.00 0.00 C ATOM 548 O HIS A 38 11.335 -20.447 -16.393 1.00 0.00 O ATOM 549 CB HIS A 38 8.777 -21.756 -17.792 1.00 0.00 C ATOM 550 CG HIS A 38 8.808 -22.417 -16.472 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.684 -22.389 -15.651 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.818 -23.084 -15.872 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.056 -23.043 -14.573 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.331 -23.483 -14.654 1.00 0.00 N ATOM 0 H HIS A 38 8.927 -20.254 -19.810 1.00 0.00 H new ATOM 0 HA HIS A 38 8.915 -19.789 -17.011 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.743 -21.669 -18.124 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.294 -22.383 -18.518 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.806 -23.266 -16.270 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.415 -23.210 -13.720 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.836 -24.012 -13.943 1.00 0.00 H new ATOM 562 N VAL A 39 11.629 -20.820 -18.569 1.00 0.00 N ATOM 563 CA VAL A 39 13.049 -21.003 -18.424 1.00 0.00 C ATOM 564 C VAL A 39 13.637 -19.690 -17.981 1.00 0.00 C ATOM 565 O VAL A 39 14.555 -19.651 -17.166 1.00 0.00 O ATOM 566 CB VAL A 39 13.710 -21.409 -19.694 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.220 -21.324 -19.500 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.237 -22.816 -20.038 1.00 0.00 C ATOM 0 H VAL A 39 11.278 -20.918 -19.522 1.00 0.00 H new ATOM 0 HA VAL A 39 13.216 -21.800 -17.700 1.00 0.00 H new ATOM 0 HB VAL A 39 13.450 -20.754 -20.525 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.722 -21.618 -20.421 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.497 -20.301 -19.246 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.521 -21.992 -18.693 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.706 -23.141 -20.967 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.512 -23.499 -19.234 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.154 -22.816 -20.160 1.00 0.00 H new ATOM 578 N LYS A 40 13.109 -18.581 -18.523 1.00 0.00 N ATOM 579 CA LYS A 40 13.619 -17.279 -18.146 1.00 0.00 C ATOM 580 C LYS A 40 13.309 -17.103 -16.703 1.00 0.00 C ATOM 581 O LYS A 40 14.084 -16.541 -15.956 1.00 0.00 O ATOM 582 CB LYS A 40 12.975 -16.119 -18.921 1.00 0.00 C ATOM 583 CG LYS A 40 13.438 -16.063 -20.373 1.00 0.00 C ATOM 584 CD LYS A 40 12.330 -15.616 -21.321 1.00 0.00 C ATOM 585 CE LYS A 40 12.568 -14.217 -21.879 1.00 0.00 C ATOM 586 NZ LYS A 40 11.544 -13.884 -22.893 1.00 0.00 N ATOM 0 H LYS A 40 12.350 -18.570 -19.204 1.00 0.00 H new ATOM 0 HA LYS A 40 14.685 -17.251 -18.370 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.890 -16.224 -18.892 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.218 -15.177 -18.428 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.282 -15.378 -20.456 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.796 -17.047 -20.675 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.254 -16.325 -22.146 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.376 -15.636 -20.795 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.539 -13.487 -21.070 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.561 -14.160 -22.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.625 -12.880 -23.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.688 -14.472 -23.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.597 -14.065 -22.503 1.00 0.00 H new ATOM 600 N HIS A 41 12.133 -17.591 -16.292 1.00 0.00 N ATOM 601 CA HIS A 41 11.736 -17.490 -14.914 1.00 0.00 C ATOM 602 C HIS A 41 12.701 -18.306 -14.107 1.00 0.00 C ATOM 603 O HIS A 41 13.127 -17.902 -13.041 1.00 0.00 O ATOM 604 CB HIS A 41 10.346 -18.043 -14.663 1.00 0.00 C ATOM 605 CG HIS A 41 9.979 -18.096 -13.210 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.139 -19.279 -12.492 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.488 -17.120 -12.404 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.736 -18.974 -11.273 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.336 -17.693 -11.170 1.00 0.00 N ATOM 0 H HIS A 41 11.457 -18.053 -16.900 1.00 0.00 H new ATOM 0 HA HIS A 41 11.732 -16.435 -14.639 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.618 -17.428 -15.192 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.281 -19.047 -15.083 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.263 -16.100 -12.680 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.728 -19.674 -10.450 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.985 -17.235 -10.329 1.00 0.00 H new ATOM 617 N THR A 42 13.054 -19.488 -14.625 1.00 0.00 N ATOM 618 CA THR A 42 13.961 -20.355 -13.926 1.00 0.00 C ATOM 619 C THR A 42 15.282 -19.620 -13.747 1.00 0.00 C ATOM 620 O THR A 42 15.851 -19.611 -12.667 1.00 0.00 O ATOM 621 CB THR A 42 14.230 -21.641 -14.678 1.00 0.00 C ATOM 622 OG1 THR A 42 13.044 -22.428 -14.733 1.00 0.00 O ATOM 623 CG2 THR A 42 15.336 -22.402 -13.972 1.00 0.00 C ATOM 0 H THR A 42 12.720 -19.849 -15.519 1.00 0.00 H new ATOM 0 HA THR A 42 13.505 -20.616 -12.971 1.00 0.00 H new ATOM 0 HB THR A 42 14.541 -21.415 -15.698 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.356 -21.947 -15.239 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.537 -23.330 -14.506 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.240 -21.793 -13.950 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.027 -22.630 -12.952 1.00 0.00 H new ATOM 631 N ASP A 43 15.779 -18.988 -14.823 1.00 0.00 N ATOM 632 CA ASP A 43 17.052 -18.268 -14.734 1.00 0.00 C ATOM 633 C ASP A 43 16.836 -17.019 -13.894 1.00 0.00 C ATOM 634 O ASP A 43 17.729 -16.582 -13.169 1.00 0.00 O ATOM 635 CB ASP A 43 17.589 -17.822 -16.103 1.00 0.00 C ATOM 636 CG ASP A 43 18.085 -18.997 -16.932 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.277 -20.097 -16.346 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.280 -18.813 -18.161 1.00 0.00 O ATOM 0 H ASP A 43 15.331 -18.962 -15.739 1.00 0.00 H new ATOM 0 HA ASP A 43 17.780 -18.950 -14.295 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.803 -17.300 -16.648 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.403 -17.111 -15.959 1.00 0.00 H new ATOM 643 N CYS A 44 15.641 -16.433 -13.990 1.00 0.00 N ATOM 644 CA CYS A 44 15.344 -15.217 -13.234 1.00 0.00 C ATOM 645 C CYS A 44 15.333 -15.584 -11.798 1.00 0.00 C ATOM 646 O CYS A 44 15.785 -14.833 -10.948 1.00 0.00 O ATOM 647 CB CYS A 44 13.955 -14.611 -13.575 1.00 0.00 C ATOM 648 SG CYS A 44 13.732 -12.956 -12.835 1.00 0.00 S ATOM 0 H CYS A 44 14.876 -16.774 -14.573 1.00 0.00 H new ATOM 0 HA CYS A 44 16.099 -14.472 -13.485 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.845 -14.542 -14.657 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.170 -15.277 -13.216 1.00 0.00 H new ATOM 653 N VAL A 45 14.814 -16.757 -11.510 1.00 0.00 N ATOM 654 CA VAL A 45 14.730 -17.206 -10.163 1.00 0.00 C ATOM 655 C VAL A 45 16.094 -17.651 -9.731 1.00 0.00 C ATOM 656 O VAL A 45 16.503 -17.412 -8.627 1.00 0.00 O ATOM 657 CB VAL A 45 13.793 -18.367 -10.009 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.310 -19.273 -8.878 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.389 -17.818 -9.742 1.00 0.00 C ATOM 0 H VAL A 45 14.446 -17.410 -12.202 1.00 0.00 H new ATOM 0 HA VAL A 45 14.354 -16.382 -9.556 1.00 0.00 H new ATOM 0 HB VAL A 45 13.744 -18.976 -10.912 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.637 -20.122 -8.755 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.308 -19.634 -9.128 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.352 -18.706 -7.948 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.690 -18.647 -9.627 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.399 -17.222 -8.830 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.077 -17.194 -10.580 1.00 0.00 H new ATOM 669 N ASN A 46 16.804 -18.298 -10.614 1.00 0.00 N ATOM 670 CA ASN A 46 18.119 -18.793 -10.279 1.00 0.00 C ATOM 671 C ASN A 46 19.025 -17.628 -9.946 1.00 0.00 C ATOM 672 O ASN A 46 19.926 -17.755 -9.124 1.00 0.00 O ATOM 673 CB ASN A 46 18.752 -19.547 -11.417 1.00 0.00 C ATOM 674 CG ASN A 46 18.283 -20.985 -11.482 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.089 -21.636 -10.461 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.091 -21.497 -12.716 1.00 0.00 N ATOM 0 H ASN A 46 16.500 -18.496 -11.567 1.00 0.00 H new ATOM 0 HA ASN A 46 17.999 -19.468 -9.432 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.517 -19.047 -12.357 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.836 -19.525 -11.307 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.773 -22.460 -12.825 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.264 -20.921 -13.540 1.00 0.00 H new ATOM 683 N THR A 47 18.808 -16.489 -10.581 1.00 0.00 N ATOM 684 CA THR A 47 19.670 -15.348 -10.324 1.00 0.00 C ATOM 685 C THR A 47 19.042 -14.489 -9.253 1.00 0.00 C ATOM 686 O THR A 47 19.716 -14.045 -8.326 1.00 0.00 O ATOM 687 CB THR A 47 19.879 -14.482 -11.541 1.00 0.00 C ATOM 688 OG1 THR A 47 20.459 -15.250 -12.593 1.00 0.00 O ATOM 689 CG2 THR A 47 20.801 -13.318 -11.164 1.00 0.00 C ATOM 0 H THR A 47 18.064 -16.330 -11.260 1.00 0.00 H new ATOM 0 HA THR A 47 20.638 -15.746 -10.019 1.00 0.00 H new ATOM 0 HB THR A 47 18.921 -14.093 -11.888 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.776 -15.832 -12.988 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.961 -12.683 -12.036 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.341 -12.732 -10.368 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.758 -13.709 -10.820 1.00 0.00 H new ATOM 697 N GLY A 48 17.738 -14.243 -9.366 1.00 0.00 N ATOM 698 CA GLY A 48 17.070 -13.392 -8.401 1.00 0.00 C ATOM 699 C GLY A 48 16.966 -14.117 -7.069 1.00 0.00 C ATOM 700 O GLY A 48 17.151 -13.513 -6.013 1.00 0.00 O ATOM 0 H GLY A 48 17.139 -14.615 -10.103 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.623 -12.461 -8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.076 -13.127 -8.761 1.00 0.00 H new ATOM 704 N CYS A 49 16.665 -15.433 -7.095 1.00 0.00 N ATOM 705 CA CYS A 49 16.511 -16.159 -5.842 1.00 0.00 C ATOM 706 C CYS A 49 16.937 -17.596 -6.067 1.00 0.00 C ATOM 707 O CYS A 49 16.121 -18.517 -6.059 1.00 0.00 O ATOM 708 CB CYS A 49 15.053 -16.169 -5.346 1.00 0.00 C ATOM 709 SG CYS A 49 13.886 -16.017 -6.733 1.00 0.00 S ATOM 0 H CYS A 49 16.530 -15.986 -7.941 1.00 0.00 H new ATOM 0 HA CYS A 49 17.123 -15.660 -5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.857 -17.093 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.899 -15.348 -4.646 1.00 0.00 H new ATOM 714 N PRO A 50 18.227 -17.781 -6.260 1.00 0.00 N ATOM 715 CA PRO A 50 18.812 -19.107 -6.486 1.00 0.00 C ATOM 716 C PRO A 50 18.271 -20.142 -5.537 1.00 0.00 C ATOM 717 O PRO A 50 17.832 -21.220 -6.024 1.00 0.00 O ATOM 718 CB PRO A 50 20.332 -18.897 -6.246 1.00 0.00 C ATOM 719 CG PRO A 50 20.478 -17.432 -5.823 1.00 0.00 C ATOM 720 CD PRO A 50 19.221 -16.735 -6.297 1.00 0.00 C ATOM 721 OXT PRO A 50 18.286 -19.880 -4.302 1.00 0.00 O ATOM 0 HA PRO A 50 18.578 -19.480 -7.483 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.704 -19.568 -5.472 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.905 -19.104 -7.150 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.588 -17.347 -4.742 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.365 -16.983 -6.270 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.953 -15.902 -5.647 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.341 -16.329 -7.302 1.00 0.00 H new