USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 446 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -113:sc= -0.0477 (180deg=-0.24) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 16 TYR OH : rot -149:sc= 1.15 USER MOD Single : A 19 GLN : amide:sc=-0.00203 X(o=-0.002,f=0) USER MOD Single : A 20 ASN : amide:sc= -1.65 K(o=-1.7,f=-6.1!) USER MOD Single : A 35 MET CE :methyl 163:sc= -0.133 (180deg=-0.366) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.4!) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.858 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 59 ASN :FLIP amide:sc= -4.88! C(o=-6.7!,f=-4.9!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.116 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -10.248 -5.046 5.542 1.00 0.00 N ATOM 60 CA GLY A 7 -8.942 -4.696 5.016 1.00 0.00 C ATOM 61 C GLY A 7 -7.988 -5.874 5.000 1.00 0.00 C ATOM 62 O GLY A 7 -7.822 -6.563 6.007 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.054 -4.309 4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.514 -3.894 5.618 1.00 0.00 H new ATOM 66 N THR A 8 -7.360 -6.108 3.852 1.00 0.00 N ATOM 67 CA THR A 8 -6.420 -7.213 3.707 1.00 0.00 C ATOM 68 C THR A 8 -4.997 -6.769 4.024 1.00 0.00 C ATOM 69 O THR A 8 -4.550 -5.696 3.619 1.00 0.00 O ATOM 70 CB THR A 8 -6.458 -7.799 2.283 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.803 -8.135 1.927 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.577 -9.036 2.183 1.00 0.00 C ATOM 0 H THR A 8 -7.485 -5.547 3.009 1.00 0.00 H new ATOM 0 HA THR A 8 -6.724 -7.982 4.417 1.00 0.00 H new ATOM 0 HB THR A 8 -6.078 -7.045 1.594 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.819 -8.505 1.020 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.620 -9.432 1.168 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.548 -8.770 2.426 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.931 -9.793 2.883 1.00 0.00 H new ATOM 80 N PRO A 9 -4.264 -7.613 4.765 1.00 0.00 N ATOM 81 CA PRO A 9 -2.879 -7.330 5.152 1.00 0.00 C ATOM 82 C PRO A 9 -1.923 -7.387 3.966 1.00 0.00 C ATOM 83 O PRO A 9 -2.111 -8.178 3.042 1.00 0.00 O ATOM 84 CB PRO A 9 -2.556 -8.441 6.154 1.00 0.00 C ATOM 85 CG PRO A 9 -3.473 -9.557 5.790 1.00 0.00 C ATOM 86 CD PRO A 9 -4.732 -8.910 5.283 1.00 0.00 C ATOM 0 HA PRO A 9 -2.767 -6.325 5.559 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.512 -8.747 6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.722 -8.110 7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.027 -10.195 5.027 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.680 -10.190 6.653 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.205 -9.507 4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.467 -8.784 6.078 1.00 0.00 H new ATOM 94 N TYR A 10 -0.896 -6.544 3.999 1.00 0.00 N ATOM 95 CA TYR A 10 0.089 -6.497 2.925 1.00 0.00 C ATOM 96 C TYR A 10 1.483 -6.216 3.476 1.00 0.00 C ATOM 97 O TYR A 10 1.662 -6.041 4.682 1.00 0.00 O ATOM 98 CB TYR A 10 -0.292 -5.427 1.900 1.00 0.00 C ATOM 99 CG TYR A 10 -1.173 -5.943 0.785 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.469 -6.374 1.040 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.709 -6.000 -0.523 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.277 -6.847 0.024 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.510 -6.470 -1.546 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.794 -6.892 -1.267 1.00 0.00 C ATOM 105 OH TYR A 10 -3.595 -7.362 -2.283 1.00 0.00 O ATOM 0 H TYR A 10 -0.724 -5.884 4.758 1.00 0.00 H new ATOM 0 HA TYR A 10 0.101 -7.471 2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.806 -4.613 2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.617 -5.008 1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.851 -6.339 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.296 -5.671 -0.744 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.282 -7.180 0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.134 -6.507 -2.558 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.104 -7.326 -3.130 1.00 0.00 H new ATOM 115 N ARG A 11 2.467 -6.172 2.584 1.00 0.00 N ATOM 116 CA ARG A 11 3.846 -5.912 2.980 1.00 0.00 C ATOM 117 C ARG A 11 4.568 -5.080 1.924 1.00 0.00 C ATOM 118 O ARG A 11 4.526 -5.396 0.735 1.00 0.00 O ATOM 119 CB ARG A 11 4.592 -7.229 3.204 1.00 0.00 C ATOM 120 CG ARG A 11 6.099 -7.064 3.314 1.00 0.00 C ATOM 121 CD ARG A 11 6.714 -8.141 4.195 1.00 0.00 C ATOM 122 NE ARG A 11 8.102 -8.417 3.833 1.00 0.00 N ATOM 123 CZ ARG A 11 8.724 -9.555 4.121 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.085 -10.517 4.773 1.00 0.00 N ATOM 125 NH2 ARG A 11 9.988 -9.732 3.758 1.00 0.00 N ATOM 0 H ARG A 11 2.335 -6.313 1.582 1.00 0.00 H new ATOM 0 HA ARG A 11 3.829 -5.348 3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.219 -7.698 4.115 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.368 -7.908 2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.544 -7.107 2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.330 -6.081 3.724 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.667 -7.827 5.238 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.128 -9.056 4.111 1.00 0.00 H new ATOM 0 HE ARG A 11 8.622 -7.697 3.332 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.114 -10.384 5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.565 -11.390 4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.483 -8.994 3.257 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.465 -10.606 3.980 1.00 0.00 H new ATOM 139 N ALA A 12 5.228 -4.015 2.367 1.00 0.00 N ATOM 140 CA ALA A 12 5.959 -3.138 1.460 1.00 0.00 C ATOM 141 C ALA A 12 7.314 -3.734 1.095 1.00 0.00 C ATOM 142 O ALA A 12 8.277 -3.622 1.853 1.00 0.00 O ATOM 143 CB ALA A 12 6.136 -1.762 2.085 1.00 0.00 C ATOM 0 H ALA A 12 5.272 -3.739 3.348 1.00 0.00 H new ATOM 0 HA ALA A 12 5.377 -3.036 0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.683 -1.118 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.158 -1.327 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.694 -1.855 3.017 1.00 0.00 H new ATOM 149 N MET A 13 7.382 -4.368 -0.071 1.00 0.00 N ATOM 150 CA MET A 13 8.620 -4.982 -0.537 1.00 0.00 C ATOM 151 C MET A 13 9.740 -3.949 -0.622 1.00 0.00 C ATOM 152 O MET A 13 10.919 -4.287 -0.516 1.00 0.00 O ATOM 153 CB MET A 13 8.408 -5.636 -1.903 1.00 0.00 C ATOM 154 CG MET A 13 7.218 -6.580 -1.947 1.00 0.00 C ATOM 155 SD MET A 13 7.365 -7.824 -3.244 1.00 0.00 S ATOM 156 CE MET A 13 6.538 -6.998 -4.601 1.00 0.00 C ATOM 0 H MET A 13 6.594 -4.470 -0.711 1.00 0.00 H new ATOM 0 HA MET A 13 8.910 -5.748 0.182 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.271 -4.856 -2.652 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.308 -6.186 -2.177 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.118 -7.077 -0.982 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.307 -6.003 -2.104 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.616 -7.527 -4.841 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.304 -5.973 -4.314 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.190 -6.991 -5.474 1.00 0.00 H new ATOM 166 N TYR A 14 9.363 -2.690 -0.815 1.00 0.00 N ATOM 167 CA TYR A 14 10.335 -1.608 -0.918 1.00 0.00 C ATOM 168 C TYR A 14 9.778 -0.316 -0.328 1.00 0.00 C ATOM 169 O TYR A 14 8.569 -0.086 -0.342 1.00 0.00 O ATOM 170 CB TYR A 14 10.730 -1.386 -2.379 1.00 0.00 C ATOM 171 CG TYR A 14 10.711 -2.649 -3.210 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.680 -3.631 -3.039 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.726 -2.860 -4.166 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.667 -4.786 -3.797 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.705 -4.013 -4.927 1.00 0.00 C ATOM 176 CZ TYR A 14 10.677 -4.973 -4.739 1.00 0.00 C ATOM 177 OH TYR A 14 10.660 -6.122 -5.496 1.00 0.00 O ATOM 0 H TYR A 14 8.391 -2.393 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 14 11.220 -1.894 -0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.051 -0.658 -2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.730 -0.953 -2.415 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.456 -3.489 -2.301 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.964 -2.110 -4.317 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.428 -5.539 -3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.931 -4.162 -5.666 1.00 0.00 H new ATOM 0 HH TYR A 14 9.897 -6.097 -6.111 1.00 0.00 H new ATOM 187 N GLN A 15 10.669 0.523 0.190 1.00 0.00 N ATOM 188 CA GLN A 15 10.267 1.792 0.786 1.00 0.00 C ATOM 189 C GLN A 15 9.823 2.780 -0.288 1.00 0.00 C ATOM 190 O GLN A 15 10.351 2.783 -1.400 1.00 0.00 O ATOM 191 CB GLN A 15 11.419 2.386 1.598 1.00 0.00 C ATOM 192 CG GLN A 15 11.067 3.695 2.286 1.00 0.00 C ATOM 193 CD GLN A 15 12.289 4.435 2.793 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.419 3.976 2.630 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.067 5.589 3.412 1.00 0.00 N ATOM 0 H GLN A 15 11.674 0.347 0.209 1.00 0.00 H new ATOM 0 HA GLN A 15 9.424 1.602 1.451 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.733 1.663 2.351 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.271 2.550 0.938 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.524 4.333 1.589 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.397 3.493 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.113 5.932 3.525 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.851 6.132 3.774 1.00 0.00 H new ATOM 204 N TYR A 16 8.849 3.617 0.053 1.00 0.00 N ATOM 205 CA TYR A 16 8.331 4.608 -0.883 1.00 0.00 C ATOM 206 C TYR A 16 8.557 6.023 -0.358 1.00 0.00 C ATOM 207 O TYR A 16 8.605 6.247 0.852 1.00 0.00 O ATOM 208 CB TYR A 16 6.840 4.376 -1.132 1.00 0.00 C ATOM 209 CG TYR A 16 6.236 5.338 -2.130 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.488 5.208 -3.490 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.411 6.375 -1.712 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.938 6.085 -4.405 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.856 7.256 -2.620 1.00 0.00 C ATOM 214 CZ TYR A 16 5.123 7.107 -3.965 1.00 0.00 C ATOM 215 OH TYR A 16 4.572 7.982 -4.873 1.00 0.00 O ATOM 0 H TYR A 16 8.403 3.629 0.970 1.00 0.00 H new ATOM 0 HA TYR A 16 8.870 4.498 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.694 3.356 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.305 4.463 -0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.125 4.408 -3.838 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.200 6.494 -0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.145 5.971 -5.459 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.217 8.057 -2.279 1.00 0.00 H new ATOM 0 HH TYR A 16 4.462 8.861 -4.455 1.00 0.00 H new ATOM 225 N ARG A 17 8.693 6.973 -1.276 1.00 0.00 N ATOM 226 CA ARG A 17 8.913 8.366 -0.907 1.00 0.00 C ATOM 227 C ARG A 17 7.844 9.267 -1.520 1.00 0.00 C ATOM 228 O ARG A 17 8.002 9.799 -2.619 1.00 0.00 O ATOM 229 CB ARG A 17 10.301 8.823 -1.361 1.00 0.00 C ATOM 230 CG ARG A 17 11.437 8.198 -0.568 1.00 0.00 C ATOM 231 CD ARG A 17 12.748 8.934 -0.798 1.00 0.00 C ATOM 232 NE ARG A 17 13.487 8.393 -1.936 1.00 0.00 N ATOM 233 CZ ARG A 17 14.525 9.003 -2.495 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.946 10.169 -2.024 1.00 0.00 N ATOM 235 NH2 ARG A 17 15.146 8.447 -3.528 1.00 0.00 N ATOM 0 H ARG A 17 8.655 6.804 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 17 8.849 8.442 0.178 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.428 8.579 -2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.363 9.908 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.192 8.212 0.494 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.550 7.153 -0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.545 9.992 -0.967 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.364 8.867 0.099 1.00 0.00 H new ATOM 0 HE ARG A 17 13.189 7.497 -2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.472 10.599 -1.230 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.744 10.635 -2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.826 7.550 -3.893 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.943 8.917 -3.957 1.00 0.00 H new ATOM 249 N PRO A 18 6.730 9.441 -0.794 1.00 0.00 N ATOM 250 CA PRO A 18 5.613 10.276 -1.246 1.00 0.00 C ATOM 251 C PRO A 18 5.963 11.761 -1.246 1.00 0.00 C ATOM 252 O PRO A 18 6.352 12.315 -0.219 1.00 0.00 O ATOM 253 CB PRO A 18 4.515 9.986 -0.220 1.00 0.00 C ATOM 254 CG PRO A 18 5.245 9.557 1.005 1.00 0.00 C ATOM 255 CD PRO A 18 6.474 8.837 0.524 1.00 0.00 C ATOM 0 HA PRO A 18 5.326 10.051 -2.273 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.908 10.871 -0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.840 9.206 -0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.512 10.416 1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.626 8.904 1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.315 8.981 1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.306 7.763 0.448 1.00 0.00 H new ATOM 263 N GLN A 19 5.820 12.397 -2.404 1.00 0.00 N ATOM 264 CA GLN A 19 6.121 13.818 -2.537 1.00 0.00 C ATOM 265 C GLN A 19 5.175 14.657 -1.684 1.00 0.00 C ATOM 266 O GLN A 19 5.529 15.746 -1.236 1.00 0.00 O ATOM 267 CB GLN A 19 6.023 14.247 -4.002 1.00 0.00 C ATOM 268 CG GLN A 19 6.910 13.437 -4.934 1.00 0.00 C ATOM 269 CD GLN A 19 6.812 13.893 -6.376 1.00 0.00 C ATOM 270 OE1 GLN A 19 6.404 13.132 -7.254 1.00 0.00 O ATOM 271 NE2 GLN A 19 7.185 15.142 -6.629 1.00 0.00 N ATOM 0 H GLN A 19 5.498 11.952 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 19 7.140 13.982 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.987 14.157 -4.330 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.292 15.300 -4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.945 13.514 -4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.632 12.385 -4.870 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.517 15.739 -5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.139 15.505 -7.581 1.00 0.00 H new ATOM 280 N ASN A 20 3.970 14.141 -1.465 1.00 0.00 N ATOM 281 CA ASN A 20 2.972 14.844 -0.667 1.00 0.00 C ATOM 282 C ASN A 20 2.348 13.912 0.367 1.00 0.00 C ATOM 283 O ASN A 20 2.666 12.724 0.418 1.00 0.00 O ATOM 284 CB ASN A 20 1.882 15.424 -1.571 1.00 0.00 C ATOM 285 CG ASN A 20 1.497 14.478 -2.692 1.00 0.00 C ATOM 286 OD1 ASN A 20 0.978 13.389 -2.450 1.00 0.00 O ATOM 287 ND2 ASN A 20 1.751 14.892 -3.928 1.00 0.00 N ATOM 0 H ASN A 20 3.661 13.239 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 20 3.471 15.659 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.000 15.651 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.230 16.365 -1.997 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.514 14.299 -4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.183 15.803 -4.082 1.00 0.00 H new ATOM 294 N GLU A 21 1.458 14.460 1.189 1.00 0.00 N ATOM 295 CA GLU A 21 0.789 13.677 2.221 1.00 0.00 C ATOM 296 C GLU A 21 -0.268 12.761 1.611 1.00 0.00 C ATOM 297 O GLU A 21 -0.541 11.678 2.130 1.00 0.00 O ATOM 298 CB GLU A 21 0.144 14.601 3.256 1.00 0.00 C ATOM 299 CG GLU A 21 1.132 15.188 4.249 1.00 0.00 C ATOM 300 CD GLU A 21 0.496 16.211 5.170 1.00 0.00 C ATOM 301 OE1 GLU A 21 0.156 17.312 4.687 1.00 0.00 O ATOM 302 OE2 GLU A 21 0.340 15.913 6.372 1.00 0.00 O ATOM 0 H GLU A 21 1.184 15.442 1.160 1.00 0.00 H new ATOM 0 HA GLU A 21 1.539 13.058 2.714 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.364 15.415 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.619 14.045 3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.562 14.384 4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.953 15.655 3.706 1.00 0.00 H new ATOM 309 N ASP A 22 -0.859 13.203 0.508 1.00 0.00 N ATOM 310 CA ASP A 22 -1.886 12.424 -0.174 1.00 0.00 C ATOM 311 C ASP A 22 -1.454 10.969 -0.325 1.00 0.00 C ATOM 312 O ASP A 22 -2.206 10.052 0.002 1.00 0.00 O ATOM 313 CB ASP A 22 -2.185 13.026 -1.549 1.00 0.00 C ATOM 314 CG ASP A 22 -3.190 14.159 -1.479 1.00 0.00 C ATOM 315 OD1 ASP A 22 -4.168 14.037 -0.713 1.00 0.00 O ATOM 316 OD2 ASP A 22 -2.999 15.167 -2.191 1.00 0.00 O ATOM 0 H ASP A 22 -0.645 14.097 0.066 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.792 12.454 0.432 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.259 13.393 -1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.566 12.246 -2.209 1.00 0.00 H new ATOM 321 N GLU A 23 -0.238 10.767 -0.824 1.00 0.00 N ATOM 322 CA GLU A 23 0.292 9.423 -1.020 1.00 0.00 C ATOM 323 C GLU A 23 0.796 8.840 0.297 1.00 0.00 C ATOM 324 O GLU A 23 1.367 9.550 1.125 1.00 0.00 O ATOM 325 CB GLU A 23 1.425 9.443 -2.049 1.00 0.00 C ATOM 326 CG GLU A 23 1.071 10.179 -3.330 1.00 0.00 C ATOM 327 CD GLU A 23 2.099 9.971 -4.425 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.308 9.980 -4.113 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.695 9.799 -5.594 1.00 0.00 O ATOM 0 H GLU A 23 0.397 11.516 -1.099 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.515 8.792 -1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.302 9.911 -1.602 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.700 8.417 -2.294 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.097 9.840 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.981 11.245 -3.119 1.00 0.00 H new ATOM 336 N LEU A 24 0.580 7.542 0.483 1.00 0.00 N ATOM 337 CA LEU A 24 1.012 6.862 1.699 1.00 0.00 C ATOM 338 C LEU A 24 2.477 6.450 1.602 1.00 0.00 C ATOM 339 O LEU A 24 2.931 5.977 0.561 1.00 0.00 O ATOM 340 CB LEU A 24 0.140 5.631 1.955 1.00 0.00 C ATOM 341 CG LEU A 24 0.215 5.036 3.362 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.155 6.081 4.404 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.693 3.821 3.476 1.00 0.00 C ATOM 0 H LEU A 24 0.109 6.940 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 24 0.904 7.557 2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.897 5.896 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.419 4.857 1.240 1.00 0.00 H new ATOM 0 HG LEU A 24 1.241 4.716 3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.096 5.640 5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.536 6.921 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.171 6.432 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.627 3.411 4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.722 4.115 3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.381 3.065 2.755 1.00 0.00 H new ATOM 355 N GLU A 25 3.211 6.631 2.696 1.00 0.00 N ATOM 356 CA GLU A 25 4.625 6.276 2.733 1.00 0.00 C ATOM 357 C GLU A 25 4.811 4.825 3.168 1.00 0.00 C ATOM 358 O GLU A 25 4.196 4.371 4.133 1.00 0.00 O ATOM 359 CB GLU A 25 5.382 7.206 3.684 1.00 0.00 C ATOM 360 CG GLU A 25 6.887 7.196 3.476 1.00 0.00 C ATOM 361 CD GLU A 25 7.593 8.283 4.263 1.00 0.00 C ATOM 362 OE1 GLU A 25 7.856 8.069 5.465 1.00 0.00 O ATOM 363 OE2 GLU A 25 7.881 9.347 3.676 1.00 0.00 O ATOM 0 H GLU A 25 2.850 7.021 3.567 1.00 0.00 H new ATOM 0 HA GLU A 25 5.028 6.390 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.013 8.223 3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.164 6.916 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.284 6.224 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.104 7.322 2.415 1.00 0.00 H new ATOM 370 N LEU A 26 5.663 4.103 2.448 1.00 0.00 N ATOM 371 CA LEU A 26 5.930 2.703 2.758 1.00 0.00 C ATOM 372 C LEU A 26 7.402 2.492 3.100 1.00 0.00 C ATOM 373 O LEU A 26 8.255 3.303 2.740 1.00 0.00 O ATOM 374 CB LEU A 26 5.537 1.814 1.576 1.00 0.00 C ATOM 375 CG LEU A 26 4.096 1.951 1.084 1.00 0.00 C ATOM 376 CD1 LEU A 26 3.950 1.364 -0.311 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.135 1.275 2.052 1.00 0.00 C ATOM 0 H LEU A 26 6.180 4.464 1.646 1.00 0.00 H new ATOM 0 HA LEU A 26 5.331 2.428 3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.206 2.033 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.707 0.775 1.857 1.00 0.00 H new ATOM 0 HG LEU A 26 3.848 3.011 1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.918 1.471 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.610 1.892 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.218 0.308 -0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.114 1.383 1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.383 0.216 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.219 1.741 3.034 1.00 0.00 H new ATOM 389 N ARG A 27 7.692 1.397 3.795 1.00 0.00 N ATOM 390 CA ARG A 27 9.060 1.080 4.185 1.00 0.00 C ATOM 391 C ARG A 27 9.352 -0.405 3.983 1.00 0.00 C ATOM 392 O ARG A 27 8.569 -1.261 4.391 1.00 0.00 O ATOM 393 CB ARG A 27 9.299 1.463 5.646 1.00 0.00 C ATOM 394 CG ARG A 27 10.650 1.016 6.180 1.00 0.00 C ATOM 395 CD ARG A 27 11.016 1.755 7.458 1.00 0.00 C ATOM 396 NE ARG A 27 10.414 1.139 8.637 1.00 0.00 N ATOM 397 CZ ARG A 27 10.572 1.606 9.871 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.308 2.687 10.085 1.00 0.00 N ATOM 399 NH2 ARG A 27 9.991 0.990 10.894 1.00 0.00 N ATOM 0 H ARG A 27 6.998 0.715 4.099 1.00 0.00 H new ATOM 0 HA ARG A 27 9.734 1.656 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.218 2.545 5.747 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.512 1.026 6.261 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.630 -0.057 6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.417 1.191 5.425 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.100 1.770 7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.689 2.792 7.384 1.00 0.00 H new ATOM 0 HE ARG A 27 9.841 0.305 8.506 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.755 3.163 9.301 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.427 3.043 11.033 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.423 0.158 10.733 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.113 1.349 11.841 1.00 0.00 H new ATOM 413 N GLU A 28 10.483 -0.699 3.350 1.00 0.00 N ATOM 414 CA GLU A 28 10.877 -2.080 3.094 1.00 0.00 C ATOM 415 C GLU A 28 10.755 -2.924 4.359 1.00 0.00 C ATOM 416 O GLU A 28 11.445 -2.683 5.348 1.00 0.00 O ATOM 417 CB GLU A 28 12.312 -2.135 2.567 1.00 0.00 C ATOM 418 CG GLU A 28 12.816 -3.546 2.317 1.00 0.00 C ATOM 419 CD GLU A 28 14.318 -3.604 2.118 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.042 -2.905 2.857 1.00 0.00 O ATOM 421 OE2 GLU A 28 14.769 -4.348 1.222 1.00 0.00 O ATOM 0 H GLU A 28 11.142 -0.001 3.005 1.00 0.00 H new ATOM 0 HA GLU A 28 10.205 -2.489 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.371 -1.568 1.638 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.972 -1.644 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.540 -4.180 3.159 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.321 -3.954 1.436 1.00 0.00 H new ATOM 428 N GLY A 29 9.871 -3.917 4.318 1.00 0.00 N ATOM 429 CA GLY A 29 9.674 -4.782 5.466 1.00 0.00 C ATOM 430 C GLY A 29 8.658 -4.224 6.444 1.00 0.00 C ATOM 431 O GLY A 29 8.878 -4.243 7.656 1.00 0.00 O ATOM 0 H GLY A 29 9.288 -4.137 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.345 -5.764 5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.626 -4.925 5.977 1.00 0.00 H new ATOM 435 N ASP A 30 7.545 -3.726 5.919 1.00 0.00 N ATOM 436 CA ASP A 30 6.492 -3.159 6.754 1.00 0.00 C ATOM 437 C ASP A 30 5.120 -3.658 6.311 1.00 0.00 C ATOM 438 O ASP A 30 4.862 -3.817 5.118 1.00 0.00 O ATOM 439 CB ASP A 30 6.535 -1.632 6.700 1.00 0.00 C ATOM 440 CG ASP A 30 7.554 -1.047 7.658 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.762 -1.100 7.346 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.143 -0.534 8.720 1.00 0.00 O ATOM 0 H ASP A 30 7.348 -3.703 4.919 1.00 0.00 H new ATOM 0 HA ASP A 30 6.663 -3.483 7.781 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.771 -1.314 5.685 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.548 -1.235 6.937 1.00 0.00 H new ATOM 447 N ARG A 31 4.245 -3.905 7.280 1.00 0.00 N ATOM 448 CA ARG A 31 2.900 -4.388 6.990 1.00 0.00 C ATOM 449 C ARG A 31 1.988 -3.238 6.571 1.00 0.00 C ATOM 450 O ARG A 31 2.023 -2.158 7.159 1.00 0.00 O ATOM 451 CB ARG A 31 2.315 -5.097 8.213 1.00 0.00 C ATOM 452 CG ARG A 31 2.922 -6.467 8.470 1.00 0.00 C ATOM 453 CD ARG A 31 2.449 -7.487 7.446 1.00 0.00 C ATOM 454 NE ARG A 31 2.994 -8.816 7.706 1.00 0.00 N ATOM 455 CZ ARG A 31 2.609 -9.583 8.720 1.00 0.00 C ATOM 456 NH1 ARG A 31 1.681 -9.155 9.565 1.00 0.00 N ATOM 457 NH2 ARG A 31 3.152 -10.782 8.890 1.00 0.00 N ATOM 0 H ARG A 31 4.443 -3.779 8.273 1.00 0.00 H new ATOM 0 HA ARG A 31 2.966 -5.097 6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.466 -4.471 9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.239 -5.205 8.080 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.009 -6.396 8.439 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.653 -6.803 9.471 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.360 -7.533 7.457 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.744 -7.163 6.448 1.00 0.00 H new ATOM 0 HE ARG A 31 3.710 -9.175 7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.261 -8.234 9.437 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.388 -9.746 10.343 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.866 -11.115 8.242 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.856 -11.370 9.669 1.00 0.00 H new ATOM 471 N VAL A 32 1.172 -3.479 5.550 1.00 0.00 N ATOM 472 CA VAL A 32 0.250 -2.465 5.052 1.00 0.00 C ATOM 473 C VAL A 32 -1.180 -2.993 5.017 1.00 0.00 C ATOM 474 O VAL A 32 -1.422 -4.136 4.631 1.00 0.00 O ATOM 475 CB VAL A 32 0.645 -1.992 3.641 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.047 -0.680 3.305 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.156 -1.851 3.531 1.00 0.00 C ATOM 0 H VAL A 32 1.131 -4.368 5.051 1.00 0.00 H new ATOM 0 HA VAL A 32 0.306 -1.621 5.739 1.00 0.00 H new ATOM 0 HB VAL A 32 0.319 -2.742 2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.244 -0.361 2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.128 -0.819 3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.246 0.081 4.028 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.418 -1.516 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.507 -1.121 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.627 -2.815 3.726 1.00 0.00 H new ATOM 487 N ASP A 33 -2.125 -2.151 5.422 1.00 0.00 N ATOM 488 CA ASP A 33 -3.533 -2.531 5.436 1.00 0.00 C ATOM 489 C ASP A 33 -4.246 -2.018 4.189 1.00 0.00 C ATOM 490 O ASP A 33 -4.558 -0.832 4.083 1.00 0.00 O ATOM 491 CB ASP A 33 -4.218 -1.987 6.691 1.00 0.00 C ATOM 492 CG ASP A 33 -3.301 -1.991 7.899 1.00 0.00 C ATOM 493 OD1 ASP A 33 -2.228 -1.356 7.831 1.00 0.00 O ATOM 494 OD2 ASP A 33 -3.658 -2.629 8.911 1.00 0.00 O ATOM 0 H ASP A 33 -1.941 -1.201 5.745 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.590 -3.619 5.444 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.561 -0.970 6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.102 -2.586 6.908 1.00 0.00 H new ATOM 499 N VAL A 34 -4.502 -2.920 3.247 1.00 0.00 N ATOM 500 CA VAL A 34 -5.179 -2.559 2.007 1.00 0.00 C ATOM 501 C VAL A 34 -6.687 -2.741 2.131 1.00 0.00 C ATOM 502 O VAL A 34 -7.160 -3.754 2.645 1.00 0.00 O ATOM 503 CB VAL A 34 -4.667 -3.400 0.822 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.641 -3.329 -0.344 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.282 -2.934 0.399 1.00 0.00 C ATOM 0 H VAL A 34 -4.251 -3.906 3.319 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.957 -1.508 1.820 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.595 -4.440 1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.262 -3.929 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.612 -3.714 -0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.748 -2.293 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.935 -3.538 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.327 -1.887 0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.591 -3.042 1.235 1.00 0.00 H new ATOM 515 N MET A 35 -7.439 -1.754 1.655 1.00 0.00 N ATOM 516 CA MET A 35 -8.895 -1.807 1.711 1.00 0.00 C ATOM 517 C MET A 35 -9.490 -1.905 0.310 1.00 0.00 C ATOM 518 O MET A 35 -10.248 -2.827 0.012 1.00 0.00 O ATOM 519 CB MET A 35 -9.444 -0.570 2.425 1.00 0.00 C ATOM 520 CG MET A 35 -9.152 -0.550 3.917 1.00 0.00 C ATOM 521 SD MET A 35 -7.390 -0.417 4.277 1.00 0.00 S ATOM 522 CE MET A 35 -7.434 0.296 5.920 1.00 0.00 C ATOM 0 H MET A 35 -7.064 -0.908 1.226 1.00 0.00 H new ATOM 0 HA MET A 35 -9.180 -2.698 2.271 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.017 0.323 1.968 1.00 0.00 H new ATOM 0 HB3 MET A 35 -10.522 -0.522 2.273 1.00 0.00 H new ATOM 0 HG2 MET A 35 -9.677 0.288 4.375 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.545 -1.459 4.373 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.464 0.164 6.400 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.662 1.360 5.849 1.00 0.00 H new ATOM 0 HE3 MET A 35 -8.203 -0.201 6.512 1.00 0.00 H new ATOM 532 N GLN A 36 -9.140 -0.949 -0.545 1.00 0.00 N ATOM 533 CA GLN A 36 -9.641 -0.928 -1.914 1.00 0.00 C ATOM 534 C GLN A 36 -8.510 -1.159 -2.911 1.00 0.00 C ATOM 535 O GLN A 36 -7.345 -0.901 -2.612 1.00 0.00 O ATOM 536 CB GLN A 36 -10.332 0.405 -2.207 1.00 0.00 C ATOM 537 CG GLN A 36 -10.885 0.506 -3.620 1.00 0.00 C ATOM 538 CD GLN A 36 -11.445 1.880 -3.930 1.00 0.00 C ATOM 539 OE1 GLN A 36 -12.419 2.319 -3.317 1.00 0.00 O ATOM 540 NE2 GLN A 36 -10.831 2.568 -4.886 1.00 0.00 N ATOM 0 H GLN A 36 -8.512 -0.179 -0.314 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.366 -1.735 -2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.146 0.547 -1.496 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.622 1.216 -2.045 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.095 0.270 -4.333 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.668 -0.240 -3.754 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.027 2.165 -5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.163 3.499 -5.138 1.00 0.00 H new ATOM 549 N GLN A 37 -8.863 -1.646 -4.096 1.00 0.00 N ATOM 550 CA GLN A 37 -7.877 -1.912 -5.137 1.00 0.00 C ATOM 551 C GLN A 37 -8.210 -1.144 -6.412 1.00 0.00 C ATOM 552 O GLN A 37 -9.352 -1.152 -6.873 1.00 0.00 O ATOM 553 CB GLN A 37 -7.809 -3.411 -5.433 1.00 0.00 C ATOM 554 CG GLN A 37 -7.742 -4.275 -4.184 1.00 0.00 C ATOM 555 CD GLN A 37 -7.298 -5.695 -4.480 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.670 -5.960 -5.506 1.00 0.00 O ATOM 557 NE2 GLN A 37 -7.624 -6.616 -3.581 1.00 0.00 N ATOM 0 H GLN A 37 -9.824 -1.864 -4.359 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.905 -1.576 -4.776 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.684 -3.698 -6.017 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.934 -3.612 -6.051 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.052 -3.824 -3.471 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.723 -4.297 -3.709 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.145 -6.351 -2.745 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.353 -7.589 -3.726 1.00 0.00 H new ATOM 566 N CYS A 38 -7.206 -0.482 -6.977 1.00 0.00 N ATOM 567 CA CYS A 38 -7.393 0.292 -8.199 1.00 0.00 C ATOM 568 C CYS A 38 -7.063 -0.546 -9.430 1.00 0.00 C ATOM 569 O CYS A 38 -6.023 -1.203 -9.485 1.00 0.00 O ATOM 570 CB CYS A 38 -6.518 1.546 -8.172 1.00 0.00 C ATOM 571 SG CYS A 38 -6.865 2.717 -9.505 1.00 0.00 S ATOM 0 H CYS A 38 -6.255 -0.466 -6.609 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.440 0.589 -8.254 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.654 2.050 -7.215 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.471 1.247 -8.229 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.077 3.745 -9.396 1.00 0.00 H new ATOM 577 N ASP A 39 -7.956 -0.520 -10.413 1.00 0.00 N ATOM 578 CA ASP A 39 -7.760 -1.279 -11.643 1.00 0.00 C ATOM 579 C ASP A 39 -6.454 -0.881 -12.325 1.00 0.00 C ATOM 580 O ASP A 39 -5.755 -1.723 -12.888 1.00 0.00 O ATOM 581 CB ASP A 39 -8.935 -1.057 -12.597 1.00 0.00 C ATOM 582 CG ASP A 39 -8.571 -1.341 -14.041 1.00 0.00 C ATOM 583 OD1 ASP A 39 -8.418 -2.530 -14.391 1.00 0.00 O ATOM 584 OD2 ASP A 39 -8.438 -0.375 -14.821 1.00 0.00 O ATOM 0 H ASP A 39 -8.822 0.018 -10.382 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.707 -2.336 -11.384 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.765 -1.699 -12.302 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.281 -0.027 -12.509 1.00 0.00 H new ATOM 589 N ASP A 40 -6.133 0.407 -12.270 1.00 0.00 N ATOM 590 CA ASP A 40 -4.911 0.917 -12.882 1.00 0.00 C ATOM 591 C ASP A 40 -3.700 0.102 -12.438 1.00 0.00 C ATOM 592 O ASP A 40 -2.766 -0.112 -13.210 1.00 0.00 O ATOM 593 CB ASP A 40 -4.711 2.389 -12.521 1.00 0.00 C ATOM 594 CG ASP A 40 -5.371 3.324 -13.515 1.00 0.00 C ATOM 595 OD1 ASP A 40 -5.467 2.955 -14.704 1.00 0.00 O ATOM 596 OD2 ASP A 40 -5.793 4.425 -13.103 1.00 0.00 O ATOM 0 H ASP A 40 -6.702 1.117 -11.808 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.010 0.827 -13.964 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.118 2.575 -11.527 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.644 2.607 -12.475 1.00 0.00 H new ATOM 601 N GLY A 41 -3.723 -0.350 -11.188 1.00 0.00 N ATOM 602 CA GLY A 41 -2.621 -1.135 -10.663 1.00 0.00 C ATOM 603 C GLY A 41 -2.112 -0.606 -9.337 1.00 0.00 C ATOM 604 O GLY A 41 -1.031 -0.982 -8.885 1.00 0.00 O ATOM 0 H GLY A 41 -4.485 -0.187 -10.530 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.942 -2.169 -10.539 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.805 -1.139 -11.386 1.00 0.00 H new ATOM 608 N TRP A 42 -2.892 0.270 -8.714 1.00 0.00 N ATOM 609 CA TRP A 42 -2.512 0.854 -7.432 1.00 0.00 C ATOM 610 C TRP A 42 -3.414 0.344 -6.313 1.00 0.00 C ATOM 611 O TRP A 42 -4.493 -0.192 -6.568 1.00 0.00 O ATOM 612 CB TRP A 42 -2.581 2.380 -7.503 1.00 0.00 C ATOM 613 CG TRP A 42 -1.333 3.007 -8.046 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.732 2.733 -9.241 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.532 4.010 -7.412 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.395 3.507 -9.389 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.539 4.299 -8.281 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.616 4.694 -6.197 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.516 5.240 -7.970 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.355 5.628 -5.889 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.409 5.895 -6.773 1.00 0.00 C ATOM 0 H TRP A 42 -3.790 0.591 -9.075 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.487 0.553 -7.213 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.426 2.670 -8.128 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.773 2.775 -6.505 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.089 2.014 -9.964 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.022 3.493 -10.193 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.426 4.496 -5.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.330 5.446 -8.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.301 6.161 -4.951 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.151 6.632 -6.505 1.00 0.00 H new ATOM 632 N PHE A 43 -2.965 0.513 -5.074 1.00 0.00 N ATOM 633 CA PHE A 43 -3.732 0.068 -3.916 1.00 0.00 C ATOM 634 C PHE A 43 -3.980 1.224 -2.951 1.00 0.00 C ATOM 635 O PHE A 43 -3.120 2.083 -2.759 1.00 0.00 O ATOM 636 CB PHE A 43 -2.996 -1.063 -3.194 1.00 0.00 C ATOM 637 CG PHE A 43 -2.966 -2.349 -3.971 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.112 -2.833 -4.580 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.791 -3.073 -4.090 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.087 -4.015 -5.295 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.760 -4.256 -4.805 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.909 -4.728 -5.407 1.00 0.00 C ATOM 0 H PHE A 43 -2.074 0.955 -4.846 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.695 -0.301 -4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.973 -0.748 -2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.474 -1.241 -2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.036 -2.280 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.890 -2.710 -3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.987 -4.381 -5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.837 -4.810 -4.892 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.887 -5.653 -5.964 1.00 0.00 H new ATOM 652 N VAL A 44 -5.165 1.240 -2.348 1.00 0.00 N ATOM 653 CA VAL A 44 -5.528 2.289 -1.403 1.00 0.00 C ATOM 654 C VAL A 44 -5.853 1.706 -0.032 1.00 0.00 C ATOM 655 O VAL A 44 -6.738 0.862 0.101 1.00 0.00 O ATOM 656 CB VAL A 44 -6.738 3.101 -1.903 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.126 4.163 -0.886 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.435 3.730 -3.255 1.00 0.00 C ATOM 0 H VAL A 44 -5.890 0.538 -2.497 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.666 2.950 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.583 2.424 -2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.982 4.726 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.387 3.685 0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.287 4.840 -0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.300 4.300 -3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.576 4.395 -3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.211 2.946 -3.979 1.00 0.00 H new ATOM 668 N GLY A 45 -5.129 2.163 0.985 1.00 0.00 N ATOM 669 CA GLY A 45 -5.355 1.676 2.334 1.00 0.00 C ATOM 670 C GLY A 45 -4.672 2.532 3.382 1.00 0.00 C ATOM 671 O GLY A 45 -4.520 3.741 3.203 1.00 0.00 O ATOM 0 H GLY A 45 -4.390 2.861 0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.426 1.650 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.991 0.652 2.413 1.00 0.00 H new ATOM 675 N VAL A 46 -4.261 1.906 4.479 1.00 0.00 N ATOM 676 CA VAL A 46 -3.591 2.618 5.561 1.00 0.00 C ATOM 677 C VAL A 46 -2.269 1.950 5.923 1.00 0.00 C ATOM 678 O VAL A 46 -2.106 0.741 5.754 1.00 0.00 O ATOM 679 CB VAL A 46 -4.478 2.693 6.818 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.663 3.144 8.020 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.657 3.625 6.583 1.00 0.00 C ATOM 0 H VAL A 46 -4.380 0.906 4.643 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.397 3.629 5.202 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.868 1.697 7.027 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.306 3.191 8.899 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.855 2.434 8.199 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.242 4.130 7.825 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.273 3.666 7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.290 4.624 6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.254 3.253 5.750 1.00 0.00 H new ATOM 691 N SER A 47 -1.329 2.744 6.424 1.00 0.00 N ATOM 692 CA SER A 47 -0.019 2.230 6.808 1.00 0.00 C ATOM 693 C SER A 47 -0.007 1.817 8.277 1.00 0.00 C ATOM 694 O SER A 47 -0.880 2.210 9.051 1.00 0.00 O ATOM 695 CB SER A 47 1.060 3.284 6.554 1.00 0.00 C ATOM 696 OG SER A 47 2.343 2.688 6.459 1.00 0.00 O ATOM 0 H SER A 47 -1.450 3.746 6.574 1.00 0.00 H new ATOM 0 HA SER A 47 0.192 1.351 6.200 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.837 3.823 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.055 4.016 7.361 1.00 0.00 H new ATOM 0 HG SER A 47 3.015 3.382 6.295 1.00 0.00 H new ATOM 702 N ARG A 48 0.988 1.021 8.653 1.00 0.00 N ATOM 703 CA ARG A 48 1.114 0.552 10.028 1.00 0.00 C ATOM 704 C ARG A 48 2.205 1.322 10.766 1.00 0.00 C ATOM 705 O ARG A 48 2.361 1.187 11.980 1.00 0.00 O ATOM 706 CB ARG A 48 1.426 -0.945 10.052 1.00 0.00 C ATOM 707 CG ARG A 48 0.233 -1.822 9.708 1.00 0.00 C ATOM 708 CD ARG A 48 -0.822 -1.781 10.803 1.00 0.00 C ATOM 709 NE ARG A 48 -1.580 -3.027 10.879 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.081 -4.163 11.355 1.00 0.00 C ATOM 711 NH1 ARG A 48 0.169 -4.209 11.795 1.00 0.00 N ATOM 712 NH2 ARG A 48 -1.833 -5.255 11.391 1.00 0.00 N ATOM 0 H ARG A 48 1.719 0.687 8.025 1.00 0.00 H new ATOM 0 HA ARG A 48 0.164 0.726 10.534 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.232 -1.151 9.348 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.791 -1.215 11.043 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.205 -1.490 8.767 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.566 -2.849 9.560 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.341 -1.590 11.762 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.505 -0.952 10.618 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.545 -3.025 10.549 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.750 -3.371 11.769 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.549 -5.082 12.160 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.795 -5.223 11.053 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.449 -6.127 11.756 1.00 0.00 H new ATOM 726 N ARG A 49 2.958 2.129 10.026 1.00 0.00 N ATOM 727 CA ARG A 49 4.035 2.919 10.610 1.00 0.00 C ATOM 728 C ARG A 49 3.589 4.359 10.842 1.00 0.00 C ATOM 729 O ARG A 49 3.934 4.973 11.852 1.00 0.00 O ATOM 730 CB ARG A 49 5.265 2.895 9.700 1.00 0.00 C ATOM 731 CG ARG A 49 6.376 3.828 10.153 1.00 0.00 C ATOM 732 CD ARG A 49 7.734 3.362 9.652 1.00 0.00 C ATOM 733 NE ARG A 49 8.753 4.399 9.789 1.00 0.00 N ATOM 734 CZ ARG A 49 9.328 4.717 10.944 1.00 0.00 C ATOM 735 NH1 ARG A 49 8.985 4.081 12.056 1.00 0.00 N ATOM 736 NH2 ARG A 49 10.247 5.673 10.988 1.00 0.00 N ATOM 0 H ARG A 49 2.842 2.253 9.020 1.00 0.00 H new ATOM 0 HA ARG A 49 4.295 2.478 11.572 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.653 1.877 9.654 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.963 3.167 8.688 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.178 4.836 9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.387 3.881 11.242 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.041 2.476 10.208 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.653 3.069 8.605 1.00 0.00 H new ATOM 0 HE ARG A 49 9.039 4.907 8.952 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.278 3.346 12.026 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.428 4.327 12.941 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.513 6.165 10.135 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.688 5.916 11.875 1.00 0.00 H new ATOM 750 N THR A 50 2.819 4.894 9.899 1.00 0.00 N ATOM 751 CA THR A 50 2.327 6.262 10.000 1.00 0.00 C ATOM 752 C THR A 50 0.818 6.290 10.214 1.00 0.00 C ATOM 753 O THR A 50 0.219 7.358 10.335 1.00 0.00 O ATOM 754 CB THR A 50 2.670 7.077 8.738 1.00 0.00 C ATOM 755 OG1 THR A 50 2.142 6.426 7.576 1.00 0.00 O ATOM 756 CG2 THR A 50 4.175 7.242 8.593 1.00 0.00 C ATOM 0 H THR A 50 2.523 4.400 9.057 1.00 0.00 H new ATOM 0 HA THR A 50 2.821 6.712 10.861 1.00 0.00 H new ATOM 0 HB THR A 50 2.220 8.065 8.837 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.363 6.951 6.778 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.393 7.820 7.695 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.570 7.763 9.465 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.643 6.261 8.515 1.00 0.00 H new ATOM 764 N GLN A 51 0.210 5.109 10.260 1.00 0.00 N ATOM 765 CA GLN A 51 -1.230 4.998 10.459 1.00 0.00 C ATOM 766 C GLN A 51 -1.976 6.033 9.624 1.00 0.00 C ATOM 767 O GLN A 51 -3.084 6.445 9.970 1.00 0.00 O ATOM 768 CB GLN A 51 -1.576 5.174 11.939 1.00 0.00 C ATOM 769 CG GLN A 51 -1.388 6.597 12.443 1.00 0.00 C ATOM 770 CD GLN A 51 -2.121 6.856 13.744 1.00 0.00 C ATOM 771 OE1 GLN A 51 -2.428 5.928 14.493 1.00 0.00 O ATOM 772 NE2 GLN A 51 -2.406 8.123 14.020 1.00 0.00 N ATOM 0 H GLN A 51 0.692 4.216 10.162 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.541 4.005 10.136 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -2.612 4.874 12.100 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -0.954 4.502 12.531 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.325 6.791 12.584 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.742 7.297 11.686 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.133 8.860 13.370 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.898 8.359 14.882 1.00 0.00 H new ATOM 781 N LYS A 52 -1.362 6.451 8.522 1.00 0.00 N ATOM 782 CA LYS A 52 -1.968 7.437 7.635 1.00 0.00 C ATOM 783 C LYS A 52 -2.764 6.757 6.527 1.00 0.00 C ATOM 784 O LYS A 52 -2.574 5.572 6.250 1.00 0.00 O ATOM 785 CB LYS A 52 -0.889 8.335 7.025 1.00 0.00 C ATOM 786 CG LYS A 52 -0.490 9.498 7.917 1.00 0.00 C ATOM 787 CD LYS A 52 0.101 10.642 7.110 1.00 0.00 C ATOM 788 CE LYS A 52 1.071 11.468 7.941 1.00 0.00 C ATOM 789 NZ LYS A 52 0.374 12.534 8.711 1.00 0.00 N ATOM 0 H LYS A 52 -0.444 6.122 8.222 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.651 8.048 8.225 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.006 7.733 6.810 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.248 8.725 6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.362 9.852 8.467 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.237 9.159 8.655 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.617 10.244 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.701 11.282 6.743 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.607 10.815 8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.816 11.921 7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.070 13.074 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.117 13.173 8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.319 12.101 9.355 1.00 0.00 H new ATOM 803 N PHE A 53 -3.656 7.513 5.896 1.00 0.00 N ATOM 804 CA PHE A 53 -4.481 6.982 4.817 1.00 0.00 C ATOM 805 C PHE A 53 -4.203 7.715 3.508 1.00 0.00 C ATOM 806 O PHE A 53 -4.098 8.941 3.480 1.00 0.00 O ATOM 807 CB PHE A 53 -5.964 7.100 5.175 1.00 0.00 C ATOM 808 CG PHE A 53 -6.884 6.623 4.087 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.073 5.269 3.866 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.557 7.530 3.284 1.00 0.00 C ATOM 811 CE1 PHE A 53 -7.919 4.826 2.866 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.404 7.094 2.283 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.584 5.740 2.073 1.00 0.00 C ATOM 0 H PHE A 53 -3.826 8.495 6.113 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.228 5.930 4.685 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.158 6.526 6.081 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.193 8.141 5.403 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.553 4.550 4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.418 8.589 3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.059 3.767 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.925 7.811 1.665 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.244 5.397 1.290 1.00 0.00 H new ATOM 823 N GLY A 54 -4.084 6.954 2.424 1.00 0.00 N ATOM 824 CA GLY A 54 -3.817 7.548 1.126 1.00 0.00 C ATOM 825 C GLY A 54 -3.713 6.512 0.025 1.00 0.00 C ATOM 826 O GLY A 54 -4.288 5.427 0.125 1.00 0.00 O ATOM 0 H GLY A 54 -4.168 5.937 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.611 8.254 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.889 8.117 1.174 1.00 0.00 H new ATOM 830 N THR A 55 -2.977 6.845 -1.031 1.00 0.00 N ATOM 831 CA THR A 55 -2.801 5.936 -2.157 1.00 0.00 C ATOM 832 C THR A 55 -1.323 5.700 -2.447 1.00 0.00 C ATOM 833 O THR A 55 -0.514 6.627 -2.395 1.00 0.00 O ATOM 834 CB THR A 55 -3.482 6.478 -3.428 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.225 5.604 -4.532 1.00 0.00 O ATOM 836 CG2 THR A 55 -2.982 7.877 -3.755 1.00 0.00 C ATOM 0 H THR A 55 -2.493 7.738 -1.130 1.00 0.00 H new ATOM 0 HA THR A 55 -3.269 4.992 -1.878 1.00 0.00 H new ATOM 0 HB THR A 55 -4.556 6.526 -3.246 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.663 5.955 -5.336 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.477 8.239 -4.656 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.206 8.547 -2.925 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.905 7.849 -3.919 1.00 0.00 H new ATOM 844 N PHE A 56 -0.977 4.454 -2.753 1.00 0.00 N ATOM 845 CA PHE A 56 0.405 4.096 -3.052 1.00 0.00 C ATOM 846 C PHE A 56 0.470 3.072 -4.181 1.00 0.00 C ATOM 847 O PHE A 56 -0.488 2.347 -4.452 1.00 0.00 O ATOM 848 CB PHE A 56 1.091 3.539 -1.803 1.00 0.00 C ATOM 849 CG PHE A 56 0.215 2.624 -0.996 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.777 3.138 -0.176 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.383 1.250 -1.056 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.585 2.299 0.568 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.422 0.406 -0.315 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.406 0.931 0.499 1.00 0.00 C ATOM 0 H PHE A 56 -1.634 3.675 -2.800 1.00 0.00 H new ATOM 0 HA PHE A 56 0.926 4.998 -3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.989 2.999 -2.102 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.413 4.369 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.920 4.207 -0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.152 0.834 -1.689 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.355 2.712 1.202 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.282 -0.663 -0.372 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.035 0.273 1.081 1.00 0.00 H new ATOM 864 N PRO A 57 1.626 3.011 -4.858 1.00 0.00 N ATOM 865 CA PRO A 57 1.845 2.080 -5.969 1.00 0.00 C ATOM 866 C PRO A 57 1.927 0.630 -5.503 1.00 0.00 C ATOM 867 O PRO A 57 2.929 0.208 -4.929 1.00 0.00 O ATOM 868 CB PRO A 57 3.186 2.531 -6.551 1.00 0.00 C ATOM 869 CG PRO A 57 3.886 3.198 -5.418 1.00 0.00 C ATOM 870 CD PRO A 57 2.810 3.845 -4.590 1.00 0.00 C ATOM 0 HA PRO A 57 1.025 2.102 -6.686 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.759 1.684 -6.927 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.044 3.216 -7.387 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.451 2.476 -4.829 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.598 3.939 -5.781 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.067 3.850 -3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.646 4.882 -4.883 1.00 0.00 H new ATOM 878 N GLY A 58 0.864 -0.129 -5.755 1.00 0.00 N ATOM 879 CA GLY A 58 0.838 -1.524 -5.355 1.00 0.00 C ATOM 880 C GLY A 58 2.056 -2.288 -5.834 1.00 0.00 C ATOM 881 O GLY A 58 2.336 -3.386 -5.355 1.00 0.00 O ATOM 0 H GLY A 58 0.021 0.197 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.778 -1.586 -4.268 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -0.061 -1.995 -5.751 1.00 0.00 H new ATOM 885 N ASN A 59 2.781 -1.707 -6.785 1.00 0.00 N ATOM 886 CA ASN A 59 3.974 -2.342 -7.331 1.00 0.00 C ATOM 887 C ASN A 59 5.098 -2.366 -6.299 1.00 0.00 C ATOM 888 O ASN A 59 6.139 -2.987 -6.515 1.00 0.00 O ATOM 889 CB ASN A 59 4.438 -1.606 -8.590 1.00 0.00 C ATOM 890 CG ASN A 59 4.259 -0.105 -8.481 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.026 0.358 -8.655 1.00 0.00 O flip ATOM 892 ND2 ASN A 59 5.217 0.631 -8.242 1.00 0.00 N flip ATOM 0 H ASN A 59 2.563 -0.798 -7.193 1.00 0.00 H new ATOM 0 HA ASN A 59 3.722 -3.370 -7.591 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.489 -1.831 -8.773 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.879 -1.974 -9.450 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.147 0.232 -8.115 1.00 0.00 H new ATOM 0 HD22 ASN A 59 5.080 1.639 -8.171 1.00 0.00 H new ATOM 899 N TYR A 60 4.879 -1.688 -5.179 1.00 0.00 N ATOM 900 CA TYR A 60 5.874 -1.629 -4.114 1.00 0.00 C ATOM 901 C TYR A 60 5.534 -2.612 -2.997 1.00 0.00 C ATOM 902 O TYR A 60 6.415 -3.078 -2.275 1.00 0.00 O ATOM 903 CB TYR A 60 5.965 -0.211 -3.550 1.00 0.00 C ATOM 904 CG TYR A 60 6.870 0.701 -4.349 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.517 1.116 -5.627 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.077 1.146 -3.826 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.340 1.948 -6.361 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.906 1.980 -4.551 1.00 0.00 C ATOM 909 CZ TYR A 60 8.533 2.378 -5.818 1.00 0.00 C ATOM 910 OH TYR A 60 9.357 3.207 -6.545 1.00 0.00 O ATOM 0 H TYR A 60 4.021 -1.171 -4.984 1.00 0.00 H new ATOM 0 HA TYR A 60 6.839 -1.907 -4.537 1.00 0.00 H new ATOM 0 HB2 TYR A 60 4.965 0.222 -3.515 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.327 -0.260 -2.523 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.583 0.782 -6.054 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.373 0.835 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 60 7.051 2.260 -7.354 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.841 2.318 -4.128 1.00 0.00 H new ATOM 0 HH TYR A 60 10.156 3.418 -6.018 1.00 0.00 H new ATOM 920 N VAL A 61 4.249 -2.922 -2.862 1.00 0.00 N ATOM 921 CA VAL A 61 3.790 -3.850 -1.834 1.00 0.00 C ATOM 922 C VAL A 61 3.198 -5.109 -2.457 1.00 0.00 C ATOM 923 O VAL A 61 3.137 -5.241 -3.679 1.00 0.00 O ATOM 924 CB VAL A 61 2.737 -3.198 -0.919 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.316 -1.976 -0.224 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.494 -2.830 -1.716 1.00 0.00 C ATOM 0 H VAL A 61 3.507 -2.545 -3.451 1.00 0.00 H new ATOM 0 HA VAL A 61 4.661 -4.119 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 61 2.450 -3.919 -0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.557 -1.529 0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.173 -2.273 0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.633 -1.249 -0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.760 -2.370 -1.054 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.762 -2.127 -2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.068 -3.729 -2.161 1.00 0.00 H new ATOM 936 N ALA A 62 2.762 -6.034 -1.607 1.00 0.00 N ATOM 937 CA ALA A 62 2.172 -7.282 -2.073 1.00 0.00 C ATOM 938 C ALA A 62 1.369 -7.957 -0.966 1.00 0.00 C ATOM 939 O ALA A 62 1.586 -7.723 0.223 1.00 0.00 O ATOM 940 CB ALA A 62 3.256 -8.219 -2.587 1.00 0.00 C ATOM 0 H ALA A 62 2.807 -5.942 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 62 1.490 -7.049 -2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 62 2.801 -9.147 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.785 -7.745 -3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.960 -8.437 -1.784 1.00 0.00 H new ATOM 946 N PRO A 63 0.416 -8.813 -1.363 1.00 0.00 N ATOM 947 CA PRO A 63 -0.439 -9.539 -0.419 1.00 0.00 C ATOM 948 C PRO A 63 0.328 -10.601 0.360 1.00 0.00 C ATOM 949 O PRO A 63 0.700 -11.640 -0.186 1.00 0.00 O ATOM 950 CB PRO A 63 -1.489 -10.193 -1.322 1.00 0.00 C ATOM 951 CG PRO A 63 -0.820 -10.323 -2.647 1.00 0.00 C ATOM 952 CD PRO A 63 0.101 -9.140 -2.764 1.00 0.00 C ATOM 0 HA PRO A 63 -0.860 -8.879 0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.794 -11.165 -0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.389 -9.581 -1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.264 -11.258 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.552 -10.329 -3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 63 0.999 -9.384 -3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.380 -8.305 -3.273 1.00 0.00 H new ATOM 960 N VAL A 64 0.563 -10.334 1.641 1.00 0.00 N ATOM 961 CA VAL A 64 1.286 -11.268 2.497 1.00 0.00 C ATOM 962 C VAL A 64 0.420 -12.472 2.849 1.00 0.00 C ATOM 963 O VAL A 64 0.927 -13.509 3.278 1.00 0.00 O ATOM 964 CB VAL A 64 1.755 -10.589 3.797 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.702 -9.614 4.301 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.077 -11.632 4.856 1.00 0.00 C ATOM 0 H VAL A 64 0.263 -9.479 2.109 1.00 0.00 H new ATOM 0 HA VAL A 64 2.158 -11.603 1.936 1.00 0.00 H new ATOM 0 HB VAL A 64 2.664 -10.027 3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.052 -9.144 5.220 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.525 -8.848 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.226 -10.151 4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.407 -11.135 5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.186 -12.223 5.067 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.869 -12.287 4.493 1.00 0.00 H new ATOM 976 N SER A 65 -0.888 -12.328 2.664 1.00 0.00 N ATOM 977 CA SER A 65 -1.826 -13.404 2.966 1.00 0.00 C ATOM 978 C SER A 65 -1.658 -14.561 1.985 1.00 0.00 C ATOM 979 O SER A 65 -2.336 -15.582 2.091 1.00 0.00 O ATOM 980 CB SER A 65 -3.264 -12.884 2.918 1.00 0.00 C ATOM 981 OG SER A 65 -3.678 -12.413 4.188 1.00 0.00 O ATOM 0 H SER A 65 -1.323 -11.477 2.307 1.00 0.00 H new ATOM 0 HA SER A 65 -1.613 -13.768 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.339 -12.080 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.931 -13.680 2.587 1.00 0.00 H new ATOM 0 HG SER A 65 -4.600 -12.085 4.131 1.00 0.00 H new