USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 342 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 Set 1.1: A 25 TYR OH : rot -113:sc= 1.02 USER MOD Set 1.2: A 35 GLN : amide:sc= -0.42! C(o=0.6!,f=-2.3!) USER MOD Single : A 1 ALA N :NH3+ -102:sc= 0.0399 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.0831 (180deg=-0.434) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.27 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -32:sc= 0.274 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.425 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0488 USER MOD Single : A 27 ASN : amide:sc= 0.425! C(o=0.42!,f=-11!) USER MOD Single : A 30 ASN : amide:sc= -2.75 K(o=-2.8,f=-10!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -2.82 K(o=-2.8,f=-8.4!) USER MOD Single : A 37 GLN : amide:sc= -1.22! X(o=-1.2!,f=-1.3) USER MOD Single : A 41 ASN : amide:sc= -0.244 K(o=-0.24,f=-0.89) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= 0.943 K(o=1.3,f=-4.9!) USER MOD Single : A 47 MET CE :methyl 142:sc= 0 (180deg=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.306 -9.218 -1.823 1.00 0.00 N ATOM 2 CA ALA A 1 -11.078 -9.778 -2.432 1.00 0.00 C ATOM 3 C ALA A 1 -10.235 -10.491 -1.388 1.00 0.00 C ATOM 4 O ALA A 1 -10.257 -10.134 -0.209 1.00 0.00 O ATOM 5 CB ALA A 1 -10.261 -8.678 -3.098 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.115 -9.832 -2.046 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.187 -9.162 -0.791 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.479 -8.266 -2.204 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.378 -10.501 -3.190 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.363 -9.109 -3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.857 -8.203 -3.878 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.978 -7.934 -2.354 1.00 0.00 H new ATOM 13 N GLU A 2 -9.520 -11.516 -1.824 1.00 0.00 N ATOM 14 CA GLU A 2 -8.527 -12.171 -0.985 1.00 0.00 C ATOM 15 C GLU A 2 -7.198 -12.239 -1.724 1.00 0.00 C ATOM 16 O GLU A 2 -6.131 -12.131 -1.123 1.00 0.00 O ATOM 17 CB GLU A 2 -8.981 -13.577 -0.586 1.00 0.00 C ATOM 18 CG GLU A 2 -8.002 -14.281 0.340 1.00 0.00 C ATOM 19 CD GLU A 2 -8.421 -15.694 0.673 1.00 0.00 C ATOM 20 OE1 GLU A 2 -9.225 -15.874 1.614 1.00 0.00 O ATOM 21 OE2 GLU A 2 -7.943 -16.634 0.008 1.00 0.00 O ATOM 0 H GLU A 2 -9.609 -11.914 -2.759 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.407 -11.586 -0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.953 -13.513 -0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.116 -14.177 -1.486 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.017 -14.300 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.906 -13.709 1.263 1.00 0.00 H new ATOM 29 N ASP A 3 -7.273 -12.408 -3.036 1.00 0.00 N ATOM 30 CA ASP A 3 -6.082 -12.425 -3.864 1.00 0.00 C ATOM 31 C ASP A 3 -6.111 -11.243 -4.813 1.00 0.00 C ATOM 32 O ASP A 3 -6.966 -11.158 -5.698 1.00 0.00 O ATOM 33 CB ASP A 3 -5.994 -13.731 -4.659 1.00 0.00 C ATOM 34 CG ASP A 3 -4.766 -13.797 -5.552 1.00 0.00 C ATOM 35 OD1 ASP A 3 -4.828 -13.318 -6.703 1.00 0.00 O ATOM 36 OD2 ASP A 3 -3.735 -14.350 -5.112 1.00 0.00 O ATOM 0 H ASP A 3 -8.146 -12.535 -3.547 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.205 -12.356 -3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.979 -14.572 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.889 -13.839 -5.272 1.00 0.00 H new ATOM 42 N CYS A 4 -5.201 -10.318 -4.592 1.00 0.00 N ATOM 43 CA CYS A 4 -5.037 -9.173 -5.455 1.00 0.00 C ATOM 44 C CYS A 4 -3.608 -8.659 -5.360 1.00 0.00 C ATOM 45 O CYS A 4 -3.049 -8.556 -4.270 1.00 0.00 O ATOM 46 CB CYS A 4 -6.056 -8.093 -5.096 1.00 0.00 C ATOM 47 SG CYS A 4 -6.499 -8.046 -3.330 1.00 0.00 S ATOM 0 H CYS A 4 -4.553 -10.341 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.220 -9.463 -6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.656 -7.121 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.961 -8.253 -5.682 1.00 0.00 H new ATOM 52 N VAL A 5 -3.008 -8.367 -6.490 1.00 0.00 N ATOM 53 CA VAL A 5 -1.625 -7.927 -6.500 1.00 0.00 C ATOM 54 C VAL A 5 -1.472 -6.644 -7.306 1.00 0.00 C ATOM 55 O VAL A 5 -2.025 -6.516 -8.400 1.00 0.00 O ATOM 56 CB VAL A 5 -0.689 -9.021 -7.058 1.00 0.00 C ATOM 57 CG1 VAL A 5 -1.047 -9.354 -8.492 1.00 0.00 C ATOM 58 CG2 VAL A 5 0.769 -8.601 -6.948 1.00 0.00 C ATOM 0 H VAL A 5 -3.447 -8.424 -7.409 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.337 -7.729 -5.467 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.825 -9.919 -6.456 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.375 -10.127 -8.865 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.075 -9.715 -8.536 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.949 -8.460 -9.108 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.406 -9.390 -7.348 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.927 -7.684 -7.515 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.020 -8.428 -5.901 1.00 0.00 H new ATOM 68 N GLY A 6 -0.766 -5.683 -6.745 1.00 0.00 N ATOM 69 CA GLY A 6 -0.482 -4.470 -7.465 1.00 0.00 C ATOM 70 C GLY A 6 -0.771 -3.246 -6.637 1.00 0.00 C ATOM 71 O GLY A 6 -0.370 -3.164 -5.473 1.00 0.00 O ATOM 0 H GLY A 6 -0.384 -5.722 -5.800 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.565 -4.464 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.078 -4.441 -8.377 1.00 0.00 H new ATOM 75 N ARG A 7 -1.487 -2.309 -7.222 1.00 0.00 N ATOM 76 CA ARG A 7 -1.765 -1.049 -6.563 1.00 0.00 C ATOM 77 C ARG A 7 -3.253 -0.721 -6.618 1.00 0.00 C ATOM 78 O ARG A 7 -3.877 -0.753 -7.679 1.00 0.00 O ATOM 79 CB ARG A 7 -0.942 0.069 -7.211 1.00 0.00 C ATOM 80 CG ARG A 7 -1.195 1.449 -6.622 1.00 0.00 C ATOM 81 CD ARG A 7 -0.277 2.489 -7.242 1.00 0.00 C ATOM 82 NE ARG A 7 -0.303 2.437 -8.705 1.00 0.00 N ATOM 83 CZ ARG A 7 0.641 2.947 -9.492 1.00 0.00 C ATOM 84 NH1 ARG A 7 1.641 3.653 -8.979 1.00 0.00 N ATOM 85 NH2 ARG A 7 0.568 2.770 -10.802 1.00 0.00 N ATOM 0 H ARG A 7 -1.888 -2.396 -8.156 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.482 -1.135 -5.514 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.117 -0.169 -7.110 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.162 0.095 -8.278 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.234 1.733 -6.788 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.040 1.421 -5.543 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.577 3.483 -6.909 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.742 2.329 -6.891 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.098 1.979 -9.151 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.691 3.809 -7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.359 4.039 -9.591 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.209 2.245 -11.203 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.289 3.159 -11.410 1.00 0.00 H new ATOM 99 N LYS A 8 -3.812 -0.419 -5.459 1.00 0.00 N ATOM 100 CA LYS A 8 -5.182 0.062 -5.368 1.00 0.00 C ATOM 101 C LYS A 8 -5.178 1.576 -5.205 1.00 0.00 C ATOM 102 O LYS A 8 -4.426 2.119 -4.401 1.00 0.00 O ATOM 103 CB LYS A 8 -5.898 -0.598 -4.189 1.00 0.00 C ATOM 104 CG LYS A 8 -6.732 -1.804 -4.582 1.00 0.00 C ATOM 105 CD LYS A 8 -7.923 -1.401 -5.433 1.00 0.00 C ATOM 106 CE LYS A 8 -8.804 -2.593 -5.763 1.00 0.00 C ATOM 107 NZ LYS A 8 -9.271 -3.301 -4.541 1.00 0.00 N ATOM 0 H LYS A 8 -3.335 -0.499 -4.561 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.716 -0.198 -6.282 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.157 -0.904 -3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.543 0.138 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.113 -2.513 -5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.081 -2.315 -3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.510 -0.649 -4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.572 -0.941 -6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.667 -2.257 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.251 -3.288 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.079 -3.910 -4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.498 -3.884 -4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.563 -2.604 -3.826 1.00 0.00 H new ATOM 121 N ALA A 9 -6.010 2.261 -5.967 1.00 0.00 N ATOM 122 CA ALA A 9 -5.955 3.710 -6.020 1.00 0.00 C ATOM 123 C ALA A 9 -6.694 4.359 -4.857 1.00 0.00 C ATOM 124 O ALA A 9 -7.882 4.122 -4.641 1.00 0.00 O ATOM 125 CB ALA A 9 -6.510 4.213 -7.342 1.00 0.00 C ATOM 0 H ALA A 9 -6.729 1.840 -6.555 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.906 3.995 -5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.462 5.302 -7.366 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.920 3.805 -8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.547 3.893 -7.447 1.00 0.00 H new ATOM 131 N CYS A 10 -5.962 5.161 -4.099 1.00 0.00 N ATOM 132 CA CYS A 10 -6.542 6.009 -3.073 1.00 0.00 C ATOM 133 C CYS A 10 -5.878 7.378 -3.183 1.00 0.00 C ATOM 134 O CYS A 10 -4.707 7.461 -3.549 1.00 0.00 O ATOM 135 CB CYS A 10 -6.310 5.399 -1.681 1.00 0.00 C ATOM 136 SG CYS A 10 -7.121 6.293 -0.310 1.00 0.00 S ATOM 0 H CYS A 10 -4.948 5.241 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.619 6.100 -3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.667 4.369 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.238 5.363 -1.489 1.00 0.00 H new ATOM 141 N THR A 11 -6.600 8.446 -2.880 1.00 0.00 N ATOM 142 CA THR A 11 -6.067 9.787 -3.076 1.00 0.00 C ATOM 143 C THR A 11 -6.708 10.800 -2.120 1.00 0.00 C ATOM 144 O THR A 11 -7.456 11.689 -2.533 1.00 0.00 O ATOM 145 CB THR A 11 -6.270 10.251 -4.537 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.840 9.223 -5.441 1.00 0.00 O ATOM 147 CG2 THR A 11 -5.478 11.516 -4.818 1.00 0.00 C ATOM 0 H THR A 11 -7.547 8.413 -2.501 1.00 0.00 H new ATOM 0 HA THR A 11 -5.000 9.740 -2.858 1.00 0.00 H new ATOM 0 HB THR A 11 -7.331 10.455 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.973 9.523 -6.364 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.637 11.823 -5.852 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.810 12.310 -4.149 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.417 11.325 -4.655 1.00 0.00 H new ATOM 155 N ARG A 12 -6.431 10.652 -0.834 1.00 0.00 N ATOM 156 CA ARG A 12 -6.845 11.651 0.145 1.00 0.00 C ATOM 157 C ARG A 12 -5.624 12.377 0.689 1.00 0.00 C ATOM 158 O ARG A 12 -5.738 13.314 1.482 1.00 0.00 O ATOM 159 CB ARG A 12 -7.645 11.009 1.281 1.00 0.00 C ATOM 160 CG ARG A 12 -6.906 9.913 2.033 1.00 0.00 C ATOM 161 CD ARG A 12 -7.695 9.485 3.258 1.00 0.00 C ATOM 162 NE ARG A 12 -7.169 8.266 3.873 1.00 0.00 N ATOM 163 CZ ARG A 12 -6.428 8.248 4.984 1.00 0.00 C ATOM 164 NH1 ARG A 12 -6.027 9.382 5.542 1.00 0.00 N ATOM 165 NH2 ARG A 12 -6.087 7.092 5.536 1.00 0.00 N ATOM 0 H ARG A 12 -5.925 9.857 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.495 12.374 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.934 11.786 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.565 10.593 0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.748 9.057 1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.921 10.270 2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.684 10.291 3.992 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.736 9.325 2.977 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.381 7.374 3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.284 10.276 5.123 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.461 9.361 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.391 6.215 5.112 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.521 7.079 6.384 1.00 0.00 H new ATOM 179 N GLU A 13 -4.461 11.926 0.228 1.00 0.00 N ATOM 180 CA GLU A 13 -3.168 12.470 0.624 1.00 0.00 C ATOM 181 C GLU A 13 -2.076 11.617 -0.003 1.00 0.00 C ATOM 182 O GLU A 13 -2.287 10.427 -0.244 1.00 0.00 O ATOM 183 CB GLU A 13 -3.007 12.480 2.148 1.00 0.00 C ATOM 184 CG GLU A 13 -1.760 13.212 2.618 1.00 0.00 C ATOM 185 CD GLU A 13 -1.621 14.586 1.992 1.00 0.00 C ATOM 186 OE1 GLU A 13 -0.952 14.701 0.946 1.00 0.00 O ATOM 187 OE2 GLU A 13 -2.187 15.553 2.538 1.00 0.00 O ATOM 0 H GLU A 13 -4.391 11.160 -0.442 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.097 13.501 0.279 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.884 12.947 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.974 11.452 2.509 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.789 13.312 3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.880 12.616 2.376 1.00 0.00 H new ATOM 195 N TRP A 14 -0.925 12.211 -0.270 1.00 0.00 N ATOM 196 CA TRP A 14 0.173 11.477 -0.867 1.00 0.00 C ATOM 197 C TRP A 14 1.297 11.292 0.142 1.00 0.00 C ATOM 198 O TRP A 14 2.132 12.177 0.335 1.00 0.00 O ATOM 199 CB TRP A 14 0.699 12.207 -2.112 1.00 0.00 C ATOM 200 CG TRP A 14 1.806 11.470 -2.818 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.151 11.681 -2.688 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.658 10.406 -3.763 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.846 10.811 -3.494 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.951 10.017 -4.162 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.558 9.741 -4.308 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.171 8.994 -5.080 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.777 8.728 -5.220 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.075 8.362 -5.597 1.00 0.00 C ATOM 0 H TRP A 14 -0.729 13.194 -0.083 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.196 10.497 -1.168 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.125 12.362 -2.808 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.059 13.194 -1.820 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.602 12.423 -2.046 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.861 10.764 -3.581 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.447 10.014 -4.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.171 8.710 -5.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.067 8.209 -5.650 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.213 7.564 -6.311 1.00 0.00 H new ATOM 219 N TYR A 15 1.284 10.157 0.812 1.00 0.00 N ATOM 220 CA TYR A 15 2.413 9.719 1.593 1.00 0.00 C ATOM 221 C TYR A 15 2.828 8.396 1.015 1.00 0.00 C ATOM 222 O TYR A 15 2.216 7.374 1.308 1.00 0.00 O ATOM 223 CB TYR A 15 2.067 9.563 3.077 1.00 0.00 C ATOM 224 CG TYR A 15 1.826 10.868 3.808 1.00 0.00 C ATOM 225 CD1 TYR A 15 2.769 11.890 3.779 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.667 11.065 4.547 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.559 13.071 4.465 1.00 0.00 C ATOM 228 CE2 TYR A 15 0.450 12.245 5.233 1.00 0.00 C ATOM 229 CZ TYR A 15 1.399 13.245 5.188 1.00 0.00 C ATOM 230 OH TYR A 15 1.192 14.417 5.879 1.00 0.00 O ATOM 0 H TYR A 15 0.490 9.517 0.828 1.00 0.00 H new ATOM 0 HA TYR A 15 3.212 10.459 1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.176 8.942 3.166 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.878 9.029 3.572 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.679 11.759 3.212 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.077 10.283 4.586 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.301 13.855 4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.458 12.383 5.801 1.00 0.00 H new ATOM 0 HH TYR A 15 0.325 14.379 6.335 1.00 0.00 H new ATOM 240 N PRO A 16 3.857 8.374 0.201 1.00 0.00 N ATOM 241 CA PRO A 16 4.219 7.169 -0.509 1.00 0.00 C ATOM 242 C PRO A 16 5.038 6.230 0.358 1.00 0.00 C ATOM 243 O PRO A 16 5.915 6.664 1.104 1.00 0.00 O ATOM 244 CB PRO A 16 5.012 7.711 -1.680 1.00 0.00 C ATOM 245 CG PRO A 16 5.672 8.940 -1.159 1.00 0.00 C ATOM 246 CD PRO A 16 4.753 9.502 -0.105 1.00 0.00 C ATOM 0 HA PRO A 16 3.364 6.566 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.747 6.986 -2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.363 7.939 -2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.650 8.707 -0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.834 9.663 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.304 9.828 0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.200 10.366 -0.473 1.00 0.00 H new ATOM 254 N VAL A 17 4.741 4.945 0.268 1.00 0.00 N ATOM 255 CA VAL A 17 5.431 3.940 1.059 1.00 0.00 C ATOM 256 C VAL A 17 5.609 2.667 0.253 1.00 0.00 C ATOM 257 O VAL A 17 5.153 2.566 -0.886 1.00 0.00 O ATOM 258 CB VAL A 17 4.673 3.597 2.368 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.532 4.818 3.260 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.311 2.983 2.070 1.00 0.00 C ATOM 0 H VAL A 17 4.021 4.571 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 17 6.400 4.362 1.324 1.00 0.00 H new ATOM 0 HB VAL A 17 5.266 2.857 2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.996 4.545 4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.521 5.194 3.521 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.977 5.593 2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.803 2.753 3.006 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.711 3.689 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.443 2.067 1.494 1.00 0.00 H new ATOM 270 N CYS A 18 6.278 1.701 0.844 1.00 0.00 N ATOM 271 CA CYS A 18 6.491 0.428 0.195 1.00 0.00 C ATOM 272 C CYS A 18 5.984 -0.702 1.072 1.00 0.00 C ATOM 273 O CYS A 18 6.285 -0.752 2.263 1.00 0.00 O ATOM 274 CB CYS A 18 7.980 0.243 -0.102 1.00 0.00 C ATOM 275 SG CYS A 18 8.397 -1.362 -0.868 1.00 0.00 S ATOM 0 H CYS A 18 6.685 1.775 1.776 1.00 0.00 H new ATOM 0 HA CYS A 18 5.937 0.410 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.310 1.045 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.540 0.346 0.828 1.00 0.00 H new ATOM 280 N GLY A 19 5.190 -1.583 0.489 1.00 0.00 N ATOM 281 CA GLY A 19 4.742 -2.759 1.196 1.00 0.00 C ATOM 282 C GLY A 19 5.821 -3.817 1.202 1.00 0.00 C ATOM 283 O GLY A 19 6.571 -3.922 0.234 1.00 0.00 O ATOM 0 H GLY A 19 4.846 -1.503 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.477 -2.496 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.841 -3.153 0.725 1.00 0.00 H new ATOM 287 N SER A 20 5.874 -4.607 2.272 1.00 0.00 N ATOM 288 CA SER A 20 6.959 -5.563 2.506 1.00 0.00 C ATOM 289 C SER A 20 7.121 -6.581 1.376 1.00 0.00 C ATOM 290 O SER A 20 8.112 -7.300 1.341 1.00 0.00 O ATOM 291 CB SER A 20 6.735 -6.297 3.827 1.00 0.00 C ATOM 292 OG SER A 20 7.811 -7.164 4.131 1.00 0.00 O ATOM 0 H SER A 20 5.164 -4.604 3.005 1.00 0.00 H new ATOM 0 HA SER A 20 7.880 -4.981 2.546 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.614 -5.571 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.809 -6.870 3.773 1.00 0.00 H new ATOM 0 HG SER A 20 8.190 -7.519 3.300 1.00 0.00 H new ATOM 298 N ASP A 21 6.148 -6.659 0.477 1.00 0.00 N ATOM 299 CA ASP A 21 6.263 -7.523 -0.698 1.00 0.00 C ATOM 300 C ASP A 21 7.166 -6.869 -1.750 1.00 0.00 C ATOM 301 O ASP A 21 7.539 -7.479 -2.751 1.00 0.00 O ATOM 302 CB ASP A 21 4.872 -7.802 -1.285 1.00 0.00 C ATOM 303 CG ASP A 21 4.900 -8.813 -2.416 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.032 -10.022 -2.130 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.781 -8.407 -3.592 1.00 0.00 O ATOM 0 H ASP A 21 5.273 -6.138 0.536 1.00 0.00 H new ATOM 0 HA ASP A 21 6.711 -8.470 -0.397 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.216 -8.167 -0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.443 -6.869 -1.649 1.00 0.00 H new ATOM 311 N GLY A 22 7.529 -5.620 -1.496 1.00 0.00 N ATOM 312 CA GLY A 22 8.321 -4.857 -2.436 1.00 0.00 C ATOM 313 C GLY A 22 7.439 -4.044 -3.353 1.00 0.00 C ATOM 314 O GLY A 22 7.833 -3.704 -4.469 1.00 0.00 O ATOM 0 H GLY A 22 7.284 -5.117 -0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.997 -4.195 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.941 -5.532 -3.026 1.00 0.00 H new ATOM 318 N VAL A 23 6.239 -3.734 -2.882 1.00 0.00 N ATOM 319 CA VAL A 23 5.254 -3.068 -3.712 1.00 0.00 C ATOM 320 C VAL A 23 5.099 -1.598 -3.318 1.00 0.00 C ATOM 321 O VAL A 23 5.126 -1.254 -2.139 1.00 0.00 O ATOM 322 CB VAL A 23 3.901 -3.812 -3.637 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.484 -4.032 -2.194 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.819 -3.075 -4.413 1.00 0.00 C ATOM 0 H VAL A 23 5.928 -3.934 -1.931 1.00 0.00 H new ATOM 0 HA VAL A 23 5.603 -3.092 -4.744 1.00 0.00 H new ATOM 0 HB VAL A 23 4.032 -4.788 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.529 -4.557 -2.167 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.240 -4.628 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.382 -3.069 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.881 -3.625 -4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.688 -2.077 -3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.112 -2.995 -5.460 1.00 0.00 H new ATOM 334 N THR A 24 4.940 -0.738 -4.313 1.00 0.00 N ATOM 335 CA THR A 24 4.793 0.687 -4.082 1.00 0.00 C ATOM 336 C THR A 24 3.353 1.050 -3.755 1.00 0.00 C ATOM 337 O THR A 24 2.435 0.740 -4.513 1.00 0.00 O ATOM 338 CB THR A 24 5.208 1.480 -5.331 1.00 0.00 C ATOM 339 OG1 THR A 24 6.586 1.254 -5.627 1.00 0.00 O ATOM 340 CG2 THR A 24 4.953 2.964 -5.141 1.00 0.00 C ATOM 0 H THR A 24 4.910 -1.008 -5.296 1.00 0.00 H new ATOM 0 HA THR A 24 5.435 0.940 -3.238 1.00 0.00 H new ATOM 0 HB THR A 24 4.604 1.132 -6.169 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.837 1.764 -6.426 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.255 3.503 -6.039 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.891 3.130 -4.958 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.529 3.326 -4.289 1.00 0.00 H new ATOM 348 N TYR A 25 3.165 1.700 -2.619 1.00 0.00 N ATOM 349 CA TYR A 25 1.862 2.156 -2.212 1.00 0.00 C ATOM 350 C TYR A 25 1.782 3.678 -2.205 1.00 0.00 C ATOM 351 O TYR A 25 2.690 4.362 -1.724 1.00 0.00 O ATOM 352 CB TYR A 25 1.539 1.583 -0.846 1.00 0.00 C ATOM 353 CG TYR A 25 1.192 0.116 -0.898 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.171 -0.335 -1.721 1.00 0.00 C ATOM 355 CD2 TYR A 25 1.890 -0.816 -0.151 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.151 -1.672 -1.796 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.577 -2.158 -0.220 1.00 0.00 C ATOM 358 CZ TYR A 25 0.554 -2.582 -1.042 1.00 0.00 C ATOM 359 OH TYR A 25 0.245 -3.923 -1.123 1.00 0.00 O ATOM 0 H TYR A 25 3.912 1.922 -1.961 1.00 0.00 H new ATOM 0 HA TYR A 25 1.123 1.805 -2.932 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.393 1.727 -0.185 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.704 2.135 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.383 0.377 -2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.691 -0.489 0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.951 -2.004 -2.442 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.132 -2.874 0.368 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.135 -4.223 -0.271 1.00 0.00 H new ATOM 369 N SER A 26 0.677 4.187 -2.741 1.00 0.00 N ATOM 370 CA SER A 26 0.477 5.614 -2.953 1.00 0.00 C ATOM 371 C SER A 26 0.313 6.384 -1.636 1.00 0.00 C ATOM 372 O SER A 26 0.654 7.566 -1.558 1.00 0.00 O ATOM 373 CB SER A 26 -0.752 5.807 -3.845 1.00 0.00 C ATOM 374 OG SER A 26 -0.541 5.233 -5.127 1.00 0.00 O ATOM 0 H SER A 26 -0.111 3.614 -3.043 1.00 0.00 H new ATOM 0 HA SER A 26 1.366 6.019 -3.438 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.623 5.349 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.968 6.870 -3.949 1.00 0.00 H new ATOM 0 HG SER A 26 -1.339 5.366 -5.680 1.00 0.00 H new ATOM 380 N ASN A 27 -0.213 5.719 -0.611 1.00 0.00 N ATOM 381 CA ASN A 27 -0.402 6.333 0.702 1.00 0.00 C ATOM 382 C ASN A 27 -0.792 5.268 1.728 1.00 0.00 C ATOM 383 O ASN A 27 -1.072 4.127 1.345 1.00 0.00 O ATOM 384 CB ASN A 27 -1.453 7.465 0.654 1.00 0.00 C ATOM 385 CG ASN A 27 -2.791 7.043 0.075 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.192 5.888 0.169 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.502 7.990 -0.511 1.00 0.00 N ATOM 0 H ASN A 27 -0.518 4.747 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 27 0.543 6.783 1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.609 7.844 1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.057 8.290 0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.417 7.771 -0.904 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.135 8.940 -0.570 1.00 0.00 H new ATOM 394 N PRO A 28 -0.788 5.593 3.037 1.00 0.00 N ATOM 395 CA PRO A 28 -1.206 4.652 4.086 1.00 0.00 C ATOM 396 C PRO A 28 -2.563 4.016 3.794 1.00 0.00 C ATOM 397 O PRO A 28 -2.772 2.828 4.044 1.00 0.00 O ATOM 398 CB PRO A 28 -1.278 5.526 5.338 1.00 0.00 C ATOM 399 CG PRO A 28 -0.302 6.622 5.087 1.00 0.00 C ATOM 400 CD PRO A 28 -0.332 6.879 3.605 1.00 0.00 C ATOM 0 HA PRO A 28 -0.518 3.812 4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.284 5.918 5.491 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.017 4.960 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.573 7.519 5.643 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.698 6.335 5.412 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.013 7.692 3.353 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.651 7.158 3.227 1.00 0.00 H new ATOM 408 N CYS A 29 -3.470 4.816 3.243 1.00 0.00 N ATOM 409 CA CYS A 29 -4.788 4.342 2.832 1.00 0.00 C ATOM 410 C CYS A 29 -4.658 3.165 1.872 1.00 0.00 C ATOM 411 O CYS A 29 -5.255 2.109 2.078 1.00 0.00 O ATOM 412 CB CYS A 29 -5.553 5.488 2.163 1.00 0.00 C ATOM 413 SG CYS A 29 -7.049 4.986 1.248 1.00 0.00 S ATOM 0 H CYS A 29 -3.313 5.809 3.069 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.336 4.005 3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.839 6.210 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.880 6.001 1.476 1.00 0.00 H new ATOM 418 N ASN A 30 -3.846 3.355 0.844 1.00 0.00 N ATOM 419 CA ASN A 30 -3.603 2.334 -0.160 1.00 0.00 C ATOM 420 C ASN A 30 -2.961 1.101 0.468 1.00 0.00 C ATOM 421 O ASN A 30 -3.389 -0.013 0.209 1.00 0.00 O ATOM 422 CB ASN A 30 -2.719 2.927 -1.266 1.00 0.00 C ATOM 423 CG ASN A 30 -2.226 1.928 -2.297 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.199 2.154 -2.931 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.923 0.822 -2.477 1.00 0.00 N ATOM 0 H ASN A 30 -3.336 4.224 0.683 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.549 2.014 -0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.280 3.709 -1.779 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.856 3.405 -0.803 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.612 0.128 -3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.773 0.661 -1.936 1.00 0.00 H new ATOM 432 N PHE A 31 -1.963 1.306 1.316 1.00 0.00 N ATOM 433 CA PHE A 31 -1.286 0.202 1.977 1.00 0.00 C ATOM 434 C PHE A 31 -2.257 -0.595 2.846 1.00 0.00 C ATOM 435 O PHE A 31 -2.321 -1.815 2.743 1.00 0.00 O ATOM 436 CB PHE A 31 -0.122 0.743 2.828 1.00 0.00 C ATOM 437 CG PHE A 31 0.541 -0.276 3.721 1.00 0.00 C ATOM 438 CD1 PHE A 31 1.589 -1.062 3.259 1.00 0.00 C ATOM 439 CD2 PHE A 31 0.120 -0.438 5.033 1.00 0.00 C ATOM 440 CE1 PHE A 31 2.194 -1.988 4.087 1.00 0.00 C ATOM 441 CE2 PHE A 31 0.725 -1.361 5.862 1.00 0.00 C ATOM 442 CZ PHE A 31 1.764 -2.136 5.388 1.00 0.00 C ATOM 0 H PHE A 31 -1.605 2.229 1.562 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.891 -0.471 1.215 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.631 1.164 2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.493 1.560 3.447 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.934 -0.948 2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.692 0.166 5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.005 -2.596 3.714 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.386 -1.477 6.881 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.239 -2.858 6.036 1.00 0.00 H new ATOM 452 N SER A 32 -3.029 0.098 3.677 1.00 0.00 N ATOM 453 CA SER A 32 -3.951 -0.566 4.593 1.00 0.00 C ATOM 454 C SER A 32 -5.066 -1.293 3.837 1.00 0.00 C ATOM 455 O SER A 32 -5.299 -2.480 4.059 1.00 0.00 O ATOM 456 CB SER A 32 -4.547 0.445 5.577 1.00 0.00 C ATOM 457 OG SER A 32 -5.268 -0.208 6.608 1.00 0.00 O ATOM 0 H SER A 32 -3.035 1.116 3.735 1.00 0.00 H new ATOM 0 HA SER A 32 -3.385 -1.312 5.151 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.749 1.047 6.012 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.208 1.129 5.044 1.00 0.00 H new ATOM 0 HG SER A 32 -5.636 0.460 7.223 1.00 0.00 H new ATOM 463 N ALA A 33 -5.724 -0.581 2.923 1.00 0.00 N ATOM 464 CA ALA A 33 -6.858 -1.136 2.190 1.00 0.00 C ATOM 465 C ALA A 33 -6.422 -2.297 1.309 1.00 0.00 C ATOM 466 O ALA A 33 -7.071 -3.350 1.259 1.00 0.00 O ATOM 467 CB ALA A 33 -7.514 -0.054 1.346 1.00 0.00 C ATOM 0 H ALA A 33 -5.491 0.380 2.674 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.582 -1.512 2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.359 -0.478 0.803 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.865 0.750 1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.789 0.343 0.636 1.00 0.00 H new ATOM 473 N GLN A 34 -5.302 -2.112 0.635 1.00 0.00 N ATOM 474 CA GLN A 34 -4.767 -3.143 -0.229 1.00 0.00 C ATOM 475 C GLN A 34 -4.368 -4.357 0.590 1.00 0.00 C ATOM 476 O GLN A 34 -4.554 -5.490 0.171 1.00 0.00 O ATOM 477 CB GLN A 34 -3.561 -2.624 -1.003 1.00 0.00 C ATOM 478 CG GLN A 34 -2.947 -3.656 -1.920 1.00 0.00 C ATOM 479 CD GLN A 34 -3.836 -3.983 -3.103 1.00 0.00 C ATOM 480 OE1 GLN A 34 -5.049 -3.789 -3.061 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.253 -4.545 -4.141 1.00 0.00 N ATOM 0 H GLN A 34 -4.747 -1.257 0.670 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.542 -3.429 -0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.862 -1.758 -1.593 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.805 -2.281 -0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.986 -3.290 -2.282 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.749 -4.567 -1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.243 -4.691 -4.142 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.811 -4.835 -4.944 1.00 0.00 H new ATOM 490 N GLN A 35 -3.844 -4.114 1.774 1.00 0.00 N ATOM 491 CA GLN A 35 -3.361 -5.193 2.611 1.00 0.00 C ATOM 492 C GLN A 35 -4.512 -5.994 3.203 1.00 0.00 C ATOM 493 O GLN A 35 -4.485 -7.218 3.187 1.00 0.00 O ATOM 494 CB GLN A 35 -2.447 -4.654 3.707 1.00 0.00 C ATOM 495 CG GLN A 35 -0.991 -5.010 3.479 1.00 0.00 C ATOM 496 CD GLN A 35 -0.466 -4.581 2.138 1.00 0.00 C ATOM 497 OE1 GLN A 35 -0.701 -5.224 1.116 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.336 -3.554 2.149 1.00 0.00 N ATOM 0 H GLN A 35 -3.742 -3.183 2.177 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.780 -5.870 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.548 -3.570 3.759 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.768 -5.051 4.670 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.387 -4.548 4.260 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.870 -6.089 3.578 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.504 -3.048 3.018 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.796 -3.257 1.288 1.00 0.00 H new ATOM 507 N GLU A 36 -5.533 -5.310 3.698 1.00 0.00 N ATOM 508 CA GLU A 36 -6.675 -6.001 4.284 1.00 0.00 C ATOM 509 C GLU A 36 -7.406 -6.846 3.235 1.00 0.00 C ATOM 510 O GLU A 36 -7.973 -7.892 3.560 1.00 0.00 O ATOM 511 CB GLU A 36 -7.633 -5.012 4.954 1.00 0.00 C ATOM 512 CG GLU A 36 -8.070 -3.878 4.052 1.00 0.00 C ATOM 513 CD GLU A 36 -9.103 -2.978 4.694 1.00 0.00 C ATOM 514 OE1 GLU A 36 -10.244 -2.913 4.183 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.785 -2.329 5.709 1.00 0.00 O ATOM 0 H GLU A 36 -5.596 -4.292 3.707 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.297 -6.675 5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.516 -5.552 5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.150 -4.595 5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.199 -3.284 3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.479 -4.291 3.130 1.00 0.00 H new ATOM 523 N GLN A 37 -7.387 -6.404 1.978 1.00 0.00 N ATOM 524 CA GLN A 37 -8.012 -7.177 0.905 1.00 0.00 C ATOM 525 C GLN A 37 -7.065 -8.206 0.303 1.00 0.00 C ATOM 526 O GLN A 37 -7.489 -9.295 -0.073 1.00 0.00 O ATOM 527 CB GLN A 37 -8.523 -6.261 -0.208 1.00 0.00 C ATOM 528 CG GLN A 37 -9.969 -5.818 -0.038 1.00 0.00 C ATOM 529 CD GLN A 37 -10.286 -5.329 1.359 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.727 -6.098 2.214 1.00 0.00 O ATOM 531 NE2 GLN A 37 -10.056 -4.052 1.600 1.00 0.00 N ATOM 0 H GLN A 37 -6.954 -5.530 1.680 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.849 -7.706 1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.887 -5.377 -0.256 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.423 -6.777 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.184 -5.022 -0.751 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -10.628 -6.651 -0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.690 -3.451 0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.244 -3.666 2.525 1.00 0.00 H new ATOM 540 N CYS A 38 -5.789 -7.874 0.220 1.00 0.00 N ATOM 541 CA CYS A 38 -4.847 -8.719 -0.496 1.00 0.00 C ATOM 542 C CYS A 38 -3.889 -9.446 0.449 1.00 0.00 C ATOM 543 O CYS A 38 -4.103 -10.611 0.783 1.00 0.00 O ATOM 544 CB CYS A 38 -4.068 -7.889 -1.508 1.00 0.00 C ATOM 545 SG CYS A 38 -5.120 -6.804 -2.527 1.00 0.00 S ATOM 0 H CYS A 38 -5.383 -7.035 0.634 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.422 -9.483 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.337 -7.279 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.510 -8.559 -2.162 1.00 0.00 H new ATOM 550 N ASP A 39 -2.851 -8.756 0.899 1.00 0.00 N ATOM 551 CA ASP A 39 -1.787 -9.399 1.673 1.00 0.00 C ATOM 552 C ASP A 39 -1.569 -8.672 2.995 1.00 0.00 C ATOM 553 O ASP A 39 -0.666 -7.848 3.120 1.00 0.00 O ATOM 554 CB ASP A 39 -0.487 -9.425 0.866 1.00 0.00 C ATOM 555 CG ASP A 39 0.589 -10.297 1.493 1.00 0.00 C ATOM 556 OD1 ASP A 39 1.615 -10.544 0.822 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.420 -10.750 2.647 1.00 0.00 O ATOM 0 H ASP A 39 -2.719 -7.756 0.745 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.090 -10.424 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.699 -9.787 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.109 -8.408 0.766 1.00 0.00 H new ATOM 563 N PRO A 40 -2.378 -9.006 4.008 1.00 0.00 N ATOM 564 CA PRO A 40 -2.428 -8.272 5.281 1.00 0.00 C ATOM 565 C PRO A 40 -1.166 -8.402 6.125 1.00 0.00 C ATOM 566 O PRO A 40 -0.988 -7.672 7.101 1.00 0.00 O ATOM 567 CB PRO A 40 -3.609 -8.913 6.013 1.00 0.00 C ATOM 568 CG PRO A 40 -3.719 -10.280 5.435 1.00 0.00 C ATOM 569 CD PRO A 40 -3.315 -10.147 3.995 1.00 0.00 C ATOM 0 HA PRO A 40 -2.525 -7.201 5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.434 -8.951 7.088 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.526 -8.344 5.859 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.070 -10.980 5.960 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.736 -10.661 5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.838 -11.055 3.626 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.174 -9.954 3.352 1.00 0.00 H new ATOM 577 N ASN A 41 -0.297 -9.334 5.769 1.00 0.00 N ATOM 578 CA ASN A 41 0.812 -9.685 6.644 1.00 0.00 C ATOM 579 C ASN A 41 2.125 -9.023 6.241 1.00 0.00 C ATOM 580 O ASN A 41 3.182 -9.391 6.753 1.00 0.00 O ATOM 581 CB ASN A 41 0.989 -11.202 6.698 1.00 0.00 C ATOM 582 CG ASN A 41 -0.243 -11.909 7.222 1.00 0.00 C ATOM 583 OD1 ASN A 41 -1.121 -12.304 6.454 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.321 -12.068 8.532 1.00 0.00 N ATOM 0 H ASN A 41 -0.335 -9.855 4.893 1.00 0.00 H new ATOM 0 HA ASN A 41 0.556 -9.307 7.634 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.221 -11.574 5.700 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.841 -11.443 7.334 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.131 -12.533 8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.429 -11.726 9.133 1.00 0.00 H new ATOM 591 N ILE A 42 2.082 -8.054 5.337 1.00 0.00 N ATOM 592 CA ILE A 42 3.294 -7.309 5.020 1.00 0.00 C ATOM 593 C ILE A 42 3.333 -6.006 5.800 1.00 0.00 C ATOM 594 O ILE A 42 2.297 -5.438 6.143 1.00 0.00 O ATOM 595 CB ILE A 42 3.465 -6.998 3.515 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.520 -5.895 3.063 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.257 -8.244 2.679 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.655 -5.550 1.597 1.00 0.00 C ATOM 0 H ILE A 42 1.248 -7.770 4.823 1.00 0.00 H new ATOM 0 HA ILE A 42 4.120 -7.960 5.308 1.00 0.00 H new ATOM 0 HB ILE A 42 4.487 -6.647 3.369 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.493 -6.202 3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.707 -5.001 3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.382 -8.000 1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.987 -9.001 2.966 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.251 -8.630 2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.952 -4.757 1.344 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.671 -5.212 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.439 -6.432 0.994 1.00 0.00 H new ATOM 610 N THR A 43 4.534 -5.547 6.075 1.00 0.00 N ATOM 611 CA THR A 43 4.740 -4.319 6.822 1.00 0.00 C ATOM 612 C THR A 43 5.235 -3.233 5.880 1.00 0.00 C ATOM 613 O THR A 43 5.585 -3.525 4.740 1.00 0.00 O ATOM 614 CB THR A 43 5.786 -4.532 7.926 1.00 0.00 C ATOM 615 OG1 THR A 43 5.973 -5.938 8.153 1.00 0.00 O ATOM 616 CG2 THR A 43 5.353 -3.858 9.218 1.00 0.00 C ATOM 0 H THR A 43 5.396 -6.011 5.789 1.00 0.00 H new ATOM 0 HA THR A 43 3.794 -4.024 7.276 1.00 0.00 H new ATOM 0 HB THR A 43 6.726 -4.086 7.601 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.642 -6.070 8.857 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.109 -4.022 9.985 1.00 0.00 H new ATOM 0 HG22 THR A 43 5.235 -2.788 9.048 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.404 -4.280 9.548 1.00 0.00 H new ATOM 624 N ILE A 44 5.241 -1.986 6.324 1.00 0.00 N ATOM 625 CA ILE A 44 5.827 -0.931 5.520 1.00 0.00 C ATOM 626 C ILE A 44 7.338 -1.113 5.495 1.00 0.00 C ATOM 627 O ILE A 44 7.998 -1.086 6.536 1.00 0.00 O ATOM 628 CB ILE A 44 5.480 0.477 6.054 1.00 0.00 C ATOM 629 CG1 ILE A 44 3.962 0.685 6.057 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.164 1.551 5.215 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.530 2.031 6.602 1.00 0.00 C ATOM 0 H ILE A 44 4.854 -1.685 7.219 1.00 0.00 H new ATOM 0 HA ILE A 44 5.413 -1.004 4.514 1.00 0.00 H new ATOM 0 HB ILE A 44 5.844 0.558 7.078 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.588 0.579 5.039 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.498 -0.103 6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.908 2.536 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.244 1.413 5.258 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.829 1.473 4.181 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.443 2.104 6.572 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.872 2.133 7.632 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.964 2.826 5.995 1.00 0.00 H new ATOM 643 N ALA A 45 7.869 -1.314 4.299 1.00 0.00 N ATOM 644 CA ALA A 45 9.286 -1.576 4.120 1.00 0.00 C ATOM 645 C ALA A 45 10.090 -0.303 4.314 1.00 0.00 C ATOM 646 O ALA A 45 11.045 -0.272 5.091 1.00 0.00 O ATOM 647 CB ALA A 45 9.546 -2.176 2.745 1.00 0.00 C ATOM 0 H ALA A 45 7.333 -1.300 3.431 1.00 0.00 H new ATOM 0 HA ALA A 45 9.604 -2.297 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.613 -2.366 2.627 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.997 -3.113 2.647 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.214 -1.479 1.975 1.00 0.00 H new ATOM 653 N HIS A 46 9.691 0.751 3.622 1.00 0.00 N ATOM 654 CA HIS A 46 10.359 2.031 3.747 1.00 0.00 C ATOM 655 C HIS A 46 9.460 3.143 3.248 1.00 0.00 C ATOM 656 O HIS A 46 8.522 2.901 2.484 1.00 0.00 O ATOM 657 CB HIS A 46 11.691 2.047 2.983 1.00 0.00 C ATOM 658 CG HIS A 46 11.562 1.896 1.497 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.327 2.955 0.648 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.651 0.802 0.712 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.281 2.517 -0.594 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.477 1.212 -0.585 1.00 0.00 N ATOM 0 H HIS A 46 8.908 0.743 2.969 1.00 0.00 H new ATOM 0 HA HIS A 46 10.575 2.191 4.803 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.205 2.984 3.196 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.322 1.243 3.363 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.207 3.926 0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.827 -0.210 1.044 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.111 3.124 -1.471 1.00 0.00 H new ATOM 671 N MET A 47 9.744 4.351 3.700 1.00 0.00 N ATOM 672 CA MET A 47 9.039 5.532 3.239 1.00 0.00 C ATOM 673 C MET A 47 9.457 5.831 1.804 1.00 0.00 C ATOM 674 O MET A 47 10.607 5.589 1.425 1.00 0.00 O ATOM 675 CB MET A 47 9.354 6.722 4.152 1.00 0.00 C ATOM 676 CG MET A 47 8.532 7.970 3.856 1.00 0.00 C ATOM 677 SD MET A 47 6.771 7.736 4.170 1.00 0.00 S ATOM 678 CE MET A 47 6.132 9.348 3.719 1.00 0.00 C ATOM 0 H MET A 47 10.467 4.540 4.394 1.00 0.00 H new ATOM 0 HA MET A 47 7.964 5.356 3.270 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.185 6.426 5.187 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.412 6.967 4.059 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.899 8.795 4.467 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.676 8.256 2.814 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.173 9.231 3.214 1.00 0.00 H new ATOM 0 HE2 MET A 47 5.998 9.951 4.617 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.836 9.844 3.050 1.00 0.00 H new ATOM 688 N GLY A 48 8.526 6.325 1.008 1.00 0.00 N ATOM 689 CA GLY A 48 8.809 6.594 -0.384 1.00 0.00 C ATOM 690 C GLY A 48 8.391 5.442 -1.270 1.00 0.00 C ATOM 691 O GLY A 48 8.320 4.299 -0.814 1.00 0.00 O ATOM 0 H GLY A 48 7.575 6.546 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.287 7.500 -0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.875 6.782 -0.509 1.00 0.00 H new ATOM 695 N GLU A 49 8.106 5.735 -2.530 1.00 0.00 N ATOM 696 CA GLU A 49 7.694 4.706 -3.475 1.00 0.00 C ATOM 697 C GLU A 49 8.807 3.675 -3.671 1.00 0.00 C ATOM 698 O GLU A 49 9.991 3.997 -3.566 1.00 0.00 O ATOM 699 CB GLU A 49 7.288 5.332 -4.813 1.00 0.00 C ATOM 700 CG GLU A 49 6.055 6.220 -4.721 1.00 0.00 C ATOM 701 CD GLU A 49 5.483 6.568 -6.081 1.00 0.00 C ATOM 702 OE1 GLU A 49 4.608 5.825 -6.571 1.00 0.00 O ATOM 703 OE2 GLU A 49 5.909 7.583 -6.670 1.00 0.00 O ATOM 0 H GLU A 49 8.152 6.675 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 49 6.825 4.192 -3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 49 8.121 5.920 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.100 4.537 -5.534 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.292 5.715 -4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.312 7.139 -4.193 1.00 0.00 H new ATOM 711 N CYS A 50 8.420 2.438 -3.948 1.00 0.00 N ATOM 712 CA CYS A 50 9.368 1.339 -4.028 1.00 0.00 C ATOM 713 C CYS A 50 9.878 1.165 -5.455 1.00 0.00 C ATOM 714 O CYS A 50 9.429 0.227 -6.145 1.00 0.00 O ATOM 715 CB CYS A 50 8.709 0.047 -3.540 1.00 0.00 C ATOM 716 SG CYS A 50 9.712 -0.892 -2.342 1.00 0.00 S ATOM 0 H CYS A 50 7.451 2.171 -4.122 1.00 0.00 H new ATOM 0 HA CYS A 50 10.220 1.569 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.750 0.291 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.500 -0.589 -4.400 1.00 0.00 H new TER 721 CYS A 50