USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 432 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 18 TYR OH : rot 63:sc= 0.689 USER MOD Set 1.2: A 53 THR OG1 : rot -71:sc= 2.31 USER MOD Set 2.1: A 14 GLN : amide:sc= -1.63! C(o=-1.6!,f=-3.8!) USER MOD Set 2.2: A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 96:sc= 0.504 USER MOD Single : A 19 THR OG1 : rot -120:sc= -0.158 USER MOD Single : A 22 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.16) USER MOD Single : A 23 ASN :FLIP amide:sc= -7.97! C(o=-10!,f=-8!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.394 USER MOD Single : A 35 TYR OH : rot 110:sc= -0.479 USER MOD Single : A 36 THR OG1 : rot 50:sc= -0.502 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.129 F(o=-1.3,f=-0.13) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0861 X(o=-0.086,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.919 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.949 6.806 7.788 1.00 10.00 N ATOM 46 CA PRO A 5 4.539 5.441 7.503 1.00 10.00 C ATOM 47 C PRO A 5 5.569 4.740 6.629 1.00 10.00 C ATOM 48 O PRO A 5 6.060 5.320 5.658 1.00 10.00 O ATOM 49 CB PRO A 5 3.229 5.640 6.753 1.00 10.00 C ATOM 50 CG PRO A 5 3.402 6.937 6.015 1.00 10.00 C ATOM 51 CD PRO A 5 4.490 7.723 6.734 1.00 10.00 C ATOM 0 HA PRO A 5 4.438 4.819 8.392 1.00 10.00 H new ATOM 0 HB2 PRO A 5 3.038 4.816 6.065 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.383 5.685 7.439 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.681 6.755 4.977 1.00 10.00 H new ATOM 0 HG3 PRO A 5 2.468 7.499 6.000 1.00 10.00 H new ATOM 0 HD2 PRO A 5 5.301 7.993 6.058 1.00 10.00 H new ATOM 0 HD3 PRO A 5 4.102 8.651 7.153 1.00 10.00 H new ATOM 59 N VAL A 6 5.899 3.502 6.987 1.00 10.00 N ATOM 60 CA VAL A 6 6.917 2.712 6.288 1.00 10.00 C ATOM 61 C VAL A 6 8.224 3.519 6.152 1.00 10.00 C ATOM 62 O VAL A 6 8.567 4.306 7.037 1.00 10.00 O ATOM 63 CB VAL A 6 6.403 2.177 4.898 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.967 1.744 4.986 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.545 3.159 3.760 1.00 10.00 C ATOM 0 H VAL A 6 5.468 3.014 7.772 1.00 10.00 H new ATOM 0 HA VAL A 6 7.128 1.829 6.891 1.00 10.00 H new ATOM 0 HB VAL A 6 7.050 1.329 4.672 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.637 1.379 4.013 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.872 0.947 5.724 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.349 2.591 5.285 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.167 2.709 2.842 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.974 4.060 3.984 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.596 3.418 3.632 1.00 10.00 H new ATOM 75 N ALA A 7 8.953 3.293 5.071 1.00 10.00 N ATOM 76 CA ALA A 7 10.167 4.029 4.731 1.00 10.00 C ATOM 77 C ALA A 7 9.956 5.552 4.591 1.00 10.00 C ATOM 78 O ALA A 7 10.879 6.262 4.197 1.00 10.00 O ATOM 79 CB ALA A 7 10.706 3.469 3.430 1.00 10.00 C ATOM 0 H ALA A 7 8.714 2.576 4.387 1.00 10.00 H new ATOM 0 HA ALA A 7 10.870 3.900 5.553 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.615 4.003 3.153 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.931 2.410 3.555 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.960 3.591 2.645 1.00 10.00 H new ATOM 85 N GLU A 8 8.741 6.035 4.871 1.00 10.00 N ATOM 86 CA GLU A 8 8.409 7.474 4.869 1.00 10.00 C ATOM 87 C GLU A 8 8.292 8.067 3.462 1.00 10.00 C ATOM 88 O GLU A 8 7.408 8.882 3.206 1.00 10.00 O ATOM 89 CB GLU A 8 9.412 8.285 5.693 1.00 10.00 C ATOM 90 CG GLU A 8 9.410 7.942 7.169 1.00 10.00 C ATOM 91 CD GLU A 8 10.236 8.911 7.986 1.00 10.00 C ATOM 92 OE1 GLU A 8 11.456 8.686 8.130 1.00 10.00 O ATOM 93 OE2 GLU A 8 9.666 9.910 8.481 1.00 10.00 O ATOM 0 H GLU A 8 7.949 5.437 5.108 1.00 10.00 H new ATOM 0 HA GLU A 8 7.425 7.544 5.333 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.413 8.122 5.293 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.191 9.346 5.576 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.384 7.942 7.538 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.798 6.933 7.305 1.00 10.00 H new ATOM 100 N CYS A 9 9.173 7.661 2.556 1.00 10.00 N ATOM 101 CA CYS A 9 9.235 8.265 1.226 1.00 10.00 C ATOM 102 C CYS A 9 8.144 7.728 0.304 1.00 10.00 C ATOM 103 O CYS A 9 7.996 8.195 -0.820 1.00 10.00 O ATOM 104 CB CYS A 9 10.582 7.984 0.574 1.00 10.00 C ATOM 105 SG CYS A 9 12.040 8.367 1.592 1.00 10.00 S ATOM 0 H CYS A 9 9.854 6.918 2.715 1.00 10.00 H new ATOM 0 HA CYS A 9 9.091 9.337 1.364 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.620 6.930 0.298 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.645 8.558 -0.351 1.00 10.00 H new ATOM 110 N VAL A 10 7.413 6.727 0.758 1.00 10.00 N ATOM 111 CA VAL A 10 6.376 6.120 -0.060 1.00 10.00 C ATOM 112 C VAL A 10 5.025 6.696 0.356 1.00 10.00 C ATOM 113 O VAL A 10 4.788 6.926 1.546 1.00 10.00 O ATOM 114 CB VAL A 10 6.381 4.568 0.054 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.623 4.083 0.784 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.124 4.032 0.731 1.00 10.00 C ATOM 0 H VAL A 10 7.517 6.317 1.686 1.00 10.00 H new ATOM 0 HA VAL A 10 6.570 6.353 -1.107 1.00 10.00 H new ATOM 0 HB VAL A 10 6.393 4.177 -0.963 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.604 2.995 0.851 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.512 4.397 0.238 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.645 4.508 1.787 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.176 2.945 0.786 1.00 10.00 H new ATOM 0 HG22 VAL A 10 5.049 4.443 1.738 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.247 4.324 0.154 1.00 10.00 H new ATOM 126 N GLU A 11 4.153 6.955 -0.608 1.00 10.00 N ATOM 127 CA GLU A 11 2.883 7.595 -0.308 1.00 10.00 C ATOM 128 C GLU A 11 1.761 7.029 -1.169 1.00 10.00 C ATOM 129 O GLU A 11 1.871 6.991 -2.392 1.00 10.00 O ATOM 130 CB GLU A 11 3.005 9.100 -0.527 1.00 10.00 C ATOM 131 CG GLU A 11 1.744 9.867 -0.182 1.00 10.00 C ATOM 132 CD GLU A 11 1.938 11.358 -0.287 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.718 11.915 0.514 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.298 11.984 -1.155 1.00 10.00 O ATOM 0 H GLU A 11 4.300 6.734 -1.593 1.00 10.00 H new ATOM 0 HA GLU A 11 2.636 7.396 0.735 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.829 9.481 0.077 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.261 9.288 -1.570 1.00 10.00 H new ATOM 0 HG2 GLU A 11 0.939 9.559 -0.850 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.432 9.613 0.831 1.00 10.00 H new ATOM 141 N TYR A 12 0.685 6.578 -0.531 1.00 10.00 N ATOM 142 CA TYR A 12 -0.449 6.029 -1.263 1.00 10.00 C ATOM 143 C TYR A 12 -1.533 7.061 -1.538 1.00 10.00 C ATOM 144 O TYR A 12 -1.568 8.146 -0.949 1.00 10.00 O ATOM 145 CB TYR A 12 -1.054 4.813 -0.543 1.00 10.00 C ATOM 146 CG TYR A 12 -1.423 5.014 0.916 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.788 6.272 1.361 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.407 3.976 1.842 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.132 6.498 2.677 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.754 4.190 3.163 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.079 5.311 3.604 1.00 10.00 C ATOM 152 OH TYR A 12 -2.473 5.676 4.884 1.00 10.00 O ATOM 0 H TYR A 12 0.576 6.582 0.483 1.00 10.00 H new ATOM 0 HA TYR A 12 -0.050 5.708 -2.225 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.949 4.505 -1.084 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.344 3.989 -0.606 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.804 7.095 0.662 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.118 2.985 1.523 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.425 7.477 3.026 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.743 3.351 3.843 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.434 4.894 5.474 1.00 10.00 H new ATOM 162 N PHE A 13 -2.407 6.692 -2.455 1.00 10.00 N ATOM 163 CA PHE A 13 -3.601 7.441 -2.768 1.00 10.00 C ATOM 164 C PHE A 13 -4.704 6.439 -3.087 1.00 10.00 C ATOM 165 O PHE A 13 -4.417 5.295 -3.420 1.00 10.00 O ATOM 166 CB PHE A 13 -3.343 8.378 -3.954 1.00 10.00 C ATOM 167 CG PHE A 13 -4.554 9.131 -4.427 1.00 10.00 C ATOM 168 CD1 PHE A 13 -5.155 10.088 -3.624 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.084 8.885 -5.684 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.262 10.787 -4.068 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.190 9.578 -6.130 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.780 10.530 -5.320 1.00 10.00 C ATOM 0 H PHE A 13 -2.301 5.845 -3.013 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.900 8.063 -1.925 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.571 9.095 -3.673 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -2.947 7.793 -4.784 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.754 10.290 -2.642 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.626 8.143 -6.321 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.720 11.533 -3.436 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.595 9.377 -7.111 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.647 11.073 -5.668 1.00 10.00 H new ATOM 182 N GLN A 14 -5.954 6.837 -2.938 1.00 10.00 N ATOM 183 CA GLN A 14 -7.063 5.949 -3.239 1.00 10.00 C ATOM 184 C GLN A 14 -7.739 6.348 -4.549 1.00 10.00 C ATOM 185 O GLN A 14 -8.427 7.369 -4.625 1.00 10.00 O ATOM 186 CB GLN A 14 -8.075 5.928 -2.087 1.00 10.00 C ATOM 187 CG GLN A 14 -8.229 7.261 -1.374 1.00 10.00 C ATOM 188 CD GLN A 14 -9.676 7.627 -1.137 1.00 10.00 C ATOM 189 OE1 GLN A 14 -10.553 7.258 -1.914 1.00 10.00 O ATOM 190 NE2 GLN A 14 -9.935 8.355 -0.067 1.00 10.00 N ATOM 0 H GLN A 14 -6.227 7.764 -2.612 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.665 4.941 -3.357 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -9.046 5.622 -2.476 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.769 5.173 -1.362 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -7.707 7.221 -0.418 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -7.752 8.043 -1.965 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -9.176 8.640 0.552 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -10.894 8.633 0.141 1.00 10.00 H new ATOM 199 N SER A 15 -7.519 5.542 -5.576 1.00 10.00 N ATOM 200 CA SER A 15 -8.137 5.747 -6.867 1.00 10.00 C ATOM 201 C SER A 15 -9.269 4.739 -7.030 1.00 10.00 C ATOM 202 O SER A 15 -9.107 3.705 -7.680 1.00 10.00 O ATOM 203 CB SER A 15 -7.096 5.584 -7.981 1.00 10.00 C ATOM 204 OG SER A 15 -6.002 6.465 -7.785 1.00 10.00 O ATOM 0 H SER A 15 -6.906 4.728 -5.533 1.00 10.00 H new ATOM 0 HA SER A 15 -8.541 6.757 -6.933 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.739 4.554 -8.003 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.558 5.782 -8.948 1.00 10.00 H new ATOM 0 HG SER A 15 -5.279 5.991 -7.323 1.00 10.00 H new ATOM 210 N TRP A 16 -10.392 5.032 -6.375 1.00 10.00 N ATOM 211 CA TRP A 16 -11.540 4.124 -6.306 1.00 10.00 C ATOM 212 C TRP A 16 -11.174 2.855 -5.535 1.00 10.00 C ATOM 213 O TRP A 16 -11.417 2.752 -4.337 1.00 10.00 O ATOM 214 CB TRP A 16 -12.060 3.738 -7.700 1.00 10.00 C ATOM 215 CG TRP A 16 -12.343 4.901 -8.601 1.00 10.00 C ATOM 216 CD1 TRP A 16 -13.204 5.934 -8.368 1.00 10.00 C ATOM 217 CD2 TRP A 16 -11.778 5.133 -9.898 1.00 10.00 C ATOM 218 NE1 TRP A 16 -13.197 6.801 -9.434 1.00 10.00 N ATOM 219 CE2 TRP A 16 -12.333 6.329 -10.386 1.00 10.00 C ATOM 220 CE3 TRP A 16 -10.854 4.445 -10.692 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -11.994 6.854 -11.629 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -10.519 4.967 -11.928 1.00 10.00 C ATOM 223 CH2 TRP A 16 -11.089 6.160 -12.385 1.00 10.00 C ATOM 0 H TRP A 16 -10.533 5.910 -5.875 1.00 10.00 H new ATOM 0 HA TRP A 16 -12.334 4.659 -5.784 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.326 3.092 -8.182 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.973 3.153 -7.585 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -13.803 6.053 -7.477 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -13.746 7.657 -9.505 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -10.410 3.523 -10.346 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -12.430 7.776 -11.984 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -9.806 4.446 -12.550 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -10.809 6.542 -13.356 1.00 10.00 H new ATOM 234 N ARG A 17 -10.549 1.912 -6.233 1.00 10.00 N ATOM 235 CA ARG A 17 -10.220 0.611 -5.666 1.00 10.00 C ATOM 236 C ARG A 17 -8.738 0.318 -5.879 1.00 10.00 C ATOM 237 O ARG A 17 -8.312 -0.834 -5.918 1.00 10.00 O ATOM 238 CB ARG A 17 -11.070 -0.470 -6.335 1.00 10.00 C ATOM 239 CG ARG A 17 -12.566 -0.225 -6.228 1.00 10.00 C ATOM 240 CD ARG A 17 -13.339 -1.183 -7.115 1.00 10.00 C ATOM 241 NE ARG A 17 -12.970 -1.042 -8.525 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.644 -2.066 -9.315 1.00 10.00 C ATOM 243 NH1 ARG A 17 -12.580 -3.294 -8.821 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.360 -1.864 -10.598 1.00 10.00 N ATOM 0 H ARG A 17 -10.258 2.028 -7.204 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.430 0.618 -4.596 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.796 -0.535 -7.388 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.836 -1.434 -5.884 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.885 -0.345 -5.193 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.791 0.803 -6.514 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -13.153 -2.207 -6.792 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -14.408 -1.002 -7.000 1.00 10.00 H new ATOM 0 HE ARG A 17 -12.962 -0.105 -8.927 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -12.780 -3.458 -7.834 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -12.330 -4.075 -9.427 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -12.391 -0.921 -10.985 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.112 -2.652 -11.196 1.00 10.00 H new ATOM 258 N TYR A 18 -7.957 1.379 -5.965 1.00 10.00 N ATOM 259 CA TYR A 18 -6.554 1.297 -6.319 1.00 10.00 C ATOM 260 C TYR A 18 -5.760 2.187 -5.381 1.00 10.00 C ATOM 261 O TYR A 18 -5.713 3.399 -5.567 1.00 10.00 O ATOM 262 CB TYR A 18 -6.364 1.785 -7.754 1.00 10.00 C ATOM 263 CG TYR A 18 -5.199 1.172 -8.509 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.872 1.434 -8.165 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.435 0.320 -9.585 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.837 0.869 -8.869 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.392 -0.247 -10.294 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.096 0.031 -9.928 1.00 10.00 C ATOM 269 OH TYR A 18 -2.049 -0.534 -10.621 1.00 10.00 O ATOM 0 H TYR A 18 -8.282 2.330 -5.789 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.211 0.266 -6.237 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.280 1.585 -8.311 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.232 2.867 -7.736 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.656 2.090 -7.334 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.452 0.098 -9.871 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.816 1.084 -8.590 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.594 -0.903 -11.128 1.00 10.00 H new ATOM 0 HH TYR A 18 -1.532 -1.110 -10.020 1.00 10.00 H new ATOM 279 N THR A 19 -5.208 1.607 -4.339 1.00 10.00 N ATOM 280 CA THR A 19 -4.345 2.345 -3.448 1.00 10.00 C ATOM 281 C THR A 19 -2.917 2.352 -3.981 1.00 10.00 C ATOM 282 O THR A 19 -2.167 1.387 -3.828 1.00 10.00 O ATOM 283 CB THR A 19 -4.447 1.787 -2.016 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.672 2.255 -1.436 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.273 2.207 -1.146 1.00 10.00 C ATOM 0 H THR A 19 -5.342 0.627 -4.089 1.00 10.00 H new ATOM 0 HA THR A 19 -4.671 3.384 -3.403 1.00 10.00 H new ATOM 0 HB THR A 19 -4.429 0.698 -2.069 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.474 2.781 -0.633 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.392 1.788 -0.147 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.345 1.840 -1.585 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.239 3.295 -1.082 1.00 10.00 H new ATOM 293 N ASP A 20 -2.597 3.436 -4.679 1.00 10.00 N ATOM 294 CA ASP A 20 -1.295 3.629 -5.296 1.00 10.00 C ATOM 295 C ASP A 20 -0.283 4.216 -4.334 1.00 10.00 C ATOM 296 O ASP A 20 -0.350 5.386 -3.990 1.00 10.00 O ATOM 297 CB ASP A 20 -1.401 4.541 -6.521 1.00 10.00 C ATOM 298 CG ASP A 20 -2.283 5.760 -6.317 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.526 5.632 -6.405 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.730 6.858 -6.096 1.00 10.00 O ATOM 0 H ASP A 20 -3.242 4.211 -4.832 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.950 2.640 -5.598 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.401 4.873 -6.800 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.790 3.962 -7.358 1.00 10.00 H new ATOM 305 N VAL A 21 0.675 3.409 -3.922 1.00 10.00 N ATOM 306 CA VAL A 21 1.753 3.912 -3.097 1.00 10.00 C ATOM 307 C VAL A 21 2.950 4.187 -3.982 1.00 10.00 C ATOM 308 O VAL A 21 3.534 3.285 -4.580 1.00 10.00 O ATOM 309 CB VAL A 21 2.102 2.993 -1.882 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.238 1.748 -1.860 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.575 2.617 -1.827 1.00 10.00 C ATOM 0 H VAL A 21 0.729 2.414 -4.142 1.00 10.00 H new ATOM 0 HA VAL A 21 1.421 4.841 -2.632 1.00 10.00 H new ATOM 0 HB VAL A 21 1.887 3.582 -0.991 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.508 1.133 -1.002 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.189 2.034 -1.785 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.394 1.180 -2.777 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.755 1.979 -0.962 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.848 2.082 -2.736 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.178 3.521 -1.743 1.00 10.00 H new ATOM 321 N HIS A 22 3.214 5.465 -4.148 1.00 10.00 N ATOM 322 CA HIS A 22 4.358 5.930 -4.902 1.00 10.00 C ATOM 323 C HIS A 22 5.503 6.276 -3.965 1.00 10.00 C ATOM 324 O HIS A 22 5.391 7.185 -3.146 1.00 10.00 O ATOM 325 CB HIS A 22 3.988 7.130 -5.796 1.00 10.00 C ATOM 326 CG HIS A 22 2.970 8.075 -5.216 1.00 10.00 C ATOM 327 ND1 HIS A 22 3.295 9.238 -4.556 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.616 8.023 -5.232 1.00 10.00 C ATOM 329 CE1 HIS A 22 2.187 9.860 -4.194 1.00 10.00 C ATOM 330 NE2 HIS A 22 1.150 9.147 -4.594 1.00 10.00 N ATOM 0 H HIS A 22 2.639 6.214 -3.762 1.00 10.00 H new ATOM 0 HA HIS A 22 4.684 5.124 -5.559 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.896 7.691 -6.017 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.609 6.751 -6.745 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.013 7.240 -5.667 1.00 10.00 H new ATOM 0 HE1 HIS A 22 2.138 10.797 -3.659 1.00 10.00 H new ATOM 0 HE2 HIS A 22 0.169 9.390 -4.453 1.00 10.00 H new ATOM 339 N ASN A 23 6.582 5.516 -4.061 1.00 10.00 N ATOM 340 CA ASN A 23 7.767 5.757 -3.252 1.00 10.00 C ATOM 341 C ASN A 23 8.633 6.839 -3.897 1.00 10.00 C ATOM 342 O ASN A 23 8.540 7.069 -5.095 1.00 10.00 O ATOM 343 CB ASN A 23 8.575 4.456 -3.093 1.00 10.00 C ATOM 344 CG ASN A 23 9.976 4.666 -2.531 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.118 4.533 -1.223 1.00 10.00 O flip ATOM 346 ND2 ASN A 23 10.927 4.931 -3.268 1.00 10.00 N flip ATOM 0 H ASN A 23 6.662 4.722 -4.696 1.00 10.00 H new ATOM 0 HA ASN A 23 7.455 6.099 -2.265 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.029 3.778 -2.437 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.653 3.967 -4.064 1.00 10.00 H new ATOM 0 HD21 ASN A 23 10.782 5.027 -4.273 1.00 10.00 H new ATOM 0 HD22 ASN A 23 11.859 5.055 -2.873 1.00 10.00 H new ATOM 353 N GLY A 24 9.450 7.517 -3.101 1.00 10.00 N ATOM 354 CA GLY A 24 10.439 8.427 -3.656 1.00 10.00 C ATOM 355 C GLY A 24 11.700 8.492 -2.805 1.00 10.00 C ATOM 356 O GLY A 24 12.350 9.534 -2.722 1.00 10.00 O ATOM 0 H GLY A 24 9.447 7.455 -2.083 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.699 8.107 -4.665 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.007 9.424 -3.739 1.00 10.00 H new ATOM 360 N CYS A 25 12.049 7.370 -2.174 1.00 10.00 N ATOM 361 CA CYS A 25 13.221 7.298 -1.298 1.00 10.00 C ATOM 362 C CYS A 25 14.493 7.077 -2.102 1.00 10.00 C ATOM 363 O CYS A 25 15.594 7.257 -1.588 1.00 10.00 O ATOM 364 CB CYS A 25 13.070 6.165 -0.292 1.00 10.00 C ATOM 365 SG CYS A 25 13.160 6.674 1.463 1.00 10.00 S ATOM 0 H CYS A 25 11.534 6.493 -2.254 1.00 10.00 H new ATOM 0 HA CYS A 25 13.292 8.249 -0.771 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.113 5.672 -0.463 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.848 5.425 -0.481 1.00 10.00 H new ATOM 370 N ALA A 26 14.303 6.642 -3.348 1.00 10.00 N ATOM 371 CA ALA A 26 15.392 6.364 -4.297 1.00 10.00 C ATOM 372 C ALA A 26 15.955 4.969 -4.087 1.00 10.00 C ATOM 373 O ALA A 26 16.827 4.522 -4.829 1.00 10.00 O ATOM 374 CB ALA A 26 16.497 7.405 -4.234 1.00 10.00 C ATOM 0 H ALA A 26 13.376 6.469 -3.736 1.00 10.00 H new ATOM 0 HA ALA A 26 14.959 6.418 -5.296 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.276 7.153 -4.954 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.086 8.386 -4.472 1.00 10.00 H new ATOM 0 HB3 ALA A 26 16.923 7.424 -3.231 1.00 10.00 H new ATOM 380 N ASP A 27 15.454 4.283 -3.071 1.00 10.00 N ATOM 381 CA ASP A 27 15.832 2.903 -2.833 1.00 10.00 C ATOM 382 C ASP A 27 14.600 2.026 -2.664 1.00 10.00 C ATOM 383 O ASP A 27 13.517 2.508 -2.315 1.00 10.00 O ATOM 384 CB ASP A 27 16.731 2.790 -1.600 1.00 10.00 C ATOM 385 CG ASP A 27 16.006 3.038 -0.288 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.413 4.129 -0.130 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.002 2.137 0.579 1.00 10.00 O ATOM 0 H ASP A 27 14.785 4.661 -2.400 1.00 10.00 H new ATOM 0 HA ASP A 27 16.390 2.555 -3.703 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.176 1.795 -1.576 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.550 3.503 -1.692 1.00 10.00 H new ATOM 392 N ALA A 28 14.775 0.749 -2.968 1.00 10.00 N ATOM 393 CA ALA A 28 13.719 -0.246 -2.834 1.00 10.00 C ATOM 394 C ALA A 28 13.384 -0.498 -1.373 1.00 10.00 C ATOM 395 O ALA A 28 14.262 -0.818 -0.565 1.00 10.00 O ATOM 396 CB ALA A 28 14.135 -1.548 -3.512 1.00 10.00 C ATOM 0 H ALA A 28 15.656 0.371 -3.316 1.00 10.00 H new ATOM 0 HA ALA A 28 12.825 0.141 -3.323 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.338 -2.284 -3.406 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.320 -1.364 -4.570 1.00 10.00 H new ATOM 0 HB3 ALA A 28 15.044 -1.927 -3.045 1.00 10.00 H new ATOM 402 N VAL A 29 12.111 -0.354 -1.035 1.00 10.00 N ATOM 403 CA VAL A 29 11.658 -0.571 0.333 1.00 10.00 C ATOM 404 C VAL A 29 10.402 -1.423 0.375 1.00 10.00 C ATOM 405 O VAL A 29 9.501 -1.264 -0.439 1.00 10.00 O ATOM 406 CB VAL A 29 11.383 0.747 1.087 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.651 1.580 1.211 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.282 1.549 0.408 1.00 10.00 C ATOM 0 H VAL A 29 11.374 -0.088 -1.688 1.00 10.00 H new ATOM 0 HA VAL A 29 12.476 -1.092 0.831 1.00 10.00 H new ATOM 0 HB VAL A 29 11.045 0.488 2.090 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.429 2.503 1.746 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.405 1.015 1.759 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.028 1.819 0.217 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.110 2.472 0.961 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.582 1.788 -0.612 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.364 0.962 0.388 1.00 10.00 H new ATOM 418 N SER A 30 10.340 -2.312 1.339 1.00 10.00 N ATOM 419 CA SER A 30 9.200 -3.190 1.476 1.00 10.00 C ATOM 420 C SER A 30 8.144 -2.524 2.327 1.00 10.00 C ATOM 421 O SER A 30 8.400 -2.126 3.459 1.00 10.00 O ATOM 422 CB SER A 30 9.639 -4.512 2.091 1.00 10.00 C ATOM 423 OG SER A 30 10.795 -5.012 1.441 1.00 10.00 O ATOM 0 H SER A 30 11.067 -2.447 2.042 1.00 10.00 H new ATOM 0 HA SER A 30 8.774 -3.393 0.493 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.845 -4.374 3.152 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.831 -5.239 2.015 1.00 10.00 H new ATOM 0 HG SER A 30 11.061 -5.861 1.853 1.00 10.00 H new ATOM 429 N VAL A 31 6.971 -2.353 1.753 1.00 10.00 N ATOM 430 CA VAL A 31 5.878 -1.715 2.446 1.00 10.00 C ATOM 431 C VAL A 31 4.680 -2.657 2.553 1.00 10.00 C ATOM 432 O VAL A 31 4.466 -3.519 1.711 1.00 10.00 O ATOM 433 CB VAL A 31 5.465 -0.393 1.740 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.664 0.260 1.054 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.327 -0.608 0.740 1.00 10.00 C ATOM 0 H VAL A 31 6.752 -2.650 0.802 1.00 10.00 H new ATOM 0 HA VAL A 31 6.218 -1.472 3.453 1.00 10.00 H new ATOM 0 HB VAL A 31 5.099 0.280 2.515 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.347 1.183 0.568 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.430 0.485 1.796 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.072 -0.422 0.308 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.071 0.342 0.270 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.644 -1.317 -0.025 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.454 -1.002 1.261 1.00 10.00 H new ATOM 445 N THR A 32 3.935 -2.493 3.617 1.00 10.00 N ATOM 446 CA THR A 32 2.716 -3.237 3.861 1.00 10.00 C ATOM 447 C THR A 32 1.594 -2.258 4.187 1.00 10.00 C ATOM 448 O THR A 32 1.857 -1.109 4.532 1.00 10.00 O ATOM 449 CB THR A 32 2.890 -4.277 5.014 1.00 10.00 C ATOM 450 OG1 THR A 32 1.748 -4.275 5.872 1.00 10.00 O ATOM 451 CG2 THR A 32 4.134 -4.018 5.851 1.00 10.00 C ATOM 0 H THR A 32 4.160 -1.826 4.355 1.00 10.00 H new ATOM 0 HA THR A 32 2.467 -3.800 2.961 1.00 10.00 H new ATOM 0 HB THR A 32 2.998 -5.250 4.534 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.875 -4.934 6.587 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.206 -4.769 6.637 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.018 -4.072 5.215 1.00 10.00 H new ATOM 0 HG23 THR A 32 4.070 -3.027 6.301 1.00 10.00 H new ATOM 459 N VAL A 33 0.350 -2.700 4.066 1.00 10.00 N ATOM 460 CA VAL A 33 -0.787 -1.820 4.267 1.00 10.00 C ATOM 461 C VAL A 33 -1.813 -2.448 5.184 1.00 10.00 C ATOM 462 O VAL A 33 -2.165 -3.620 5.043 1.00 10.00 O ATOM 463 CB VAL A 33 -1.481 -1.445 2.946 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.296 0.026 2.642 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.950 -2.283 1.805 1.00 10.00 C ATOM 0 H VAL A 33 0.105 -3.662 3.830 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.384 -0.915 4.722 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.547 -1.646 3.058 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.795 0.269 1.704 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.727 0.621 3.447 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.232 0.249 2.556 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.455 -2.001 0.881 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.122 -2.116 1.699 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.134 -3.337 2.012 1.00 10.00 H new ATOM 475 N GLU A 34 -2.295 -1.650 6.111 1.00 10.00 N ATOM 476 CA GLU A 34 -3.274 -2.090 7.070 1.00 10.00 C ATOM 477 C GLU A 34 -4.653 -1.645 6.608 1.00 10.00 C ATOM 478 O GLU A 34 -4.917 -0.446 6.488 1.00 10.00 O ATOM 479 CB GLU A 34 -2.932 -1.484 8.428 1.00 10.00 C ATOM 480 CG GLU A 34 -3.864 -1.892 9.556 1.00 10.00 C ATOM 481 CD GLU A 34 -3.765 -3.365 9.902 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.636 -3.902 9.922 1.00 10.00 O ATOM 483 OE2 GLU A 34 -4.817 -3.992 10.142 1.00 10.00 O ATOM 0 H GLU A 34 -2.016 -0.675 6.218 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.271 -3.176 7.157 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.915 -1.771 8.693 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.944 -0.398 8.340 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.634 -1.300 10.442 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -4.891 -1.659 9.274 1.00 10.00 H new ATOM 490 N TYR A 35 -5.510 -2.601 6.299 1.00 10.00 N ATOM 491 CA TYR A 35 -6.845 -2.276 5.823 1.00 10.00 C ATOM 492 C TYR A 35 -7.812 -2.137 6.977 1.00 10.00 C ATOM 493 O TYR A 35 -7.551 -2.602 8.083 1.00 10.00 O ATOM 494 CB TYR A 35 -7.380 -3.328 4.851 1.00 10.00 C ATOM 495 CG TYR A 35 -6.494 -3.553 3.654 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.460 -4.478 3.679 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.698 -2.831 2.492 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.658 -4.674 2.576 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.901 -3.024 1.384 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.885 -3.944 1.433 1.00 10.00 C ATOM 501 OH TYR A 35 -4.087 -4.130 0.333 1.00 10.00 O ATOM 0 H TYR A 35 -5.310 -3.599 6.367 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.762 -1.326 5.296 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.504 -4.271 5.383 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.369 -3.023 4.508 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.281 -5.053 4.576 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.495 -2.104 2.452 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.856 -5.397 2.609 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -6.075 -2.454 0.483 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.602 -4.574 -0.373 1.00 10.00 H new ATOM 511 N THR A 36 -8.928 -1.483 6.694 1.00 10.00 N ATOM 512 CA THR A 36 -10.020 -1.339 7.639 1.00 10.00 C ATOM 513 C THR A 36 -10.449 -2.702 8.203 1.00 10.00 C ATOM 514 O THR A 36 -10.953 -2.790 9.319 1.00 10.00 O ATOM 515 CB THR A 36 -11.218 -0.637 6.952 1.00 10.00 C ATOM 516 OG1 THR A 36 -10.793 0.612 6.392 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.373 -0.392 7.921 1.00 10.00 C ATOM 0 H THR A 36 -9.101 -1.034 5.794 1.00 10.00 H new ATOM 0 HA THR A 36 -9.676 -0.727 8.473 1.00 10.00 H new ATOM 0 HB THR A 36 -11.577 -1.300 6.165 1.00 10.00 H new ATOM 0 HG1 THR A 36 -9.991 0.470 5.848 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.190 0.102 7.395 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.721 -1.345 8.320 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.033 0.242 8.740 1.00 10.00 H new ATOM 525 N HIS A 37 -10.233 -3.769 7.433 1.00 10.00 N ATOM 526 CA HIS A 37 -10.513 -5.118 7.916 1.00 10.00 C ATOM 527 C HIS A 37 -9.224 -5.940 7.941 1.00 10.00 C ATOM 528 O HIS A 37 -8.656 -6.172 9.006 1.00 10.00 O ATOM 529 CB HIS A 37 -11.575 -5.823 7.062 1.00 10.00 C ATOM 530 CG HIS A 37 -12.893 -5.121 7.014 1.00 10.00 C ATOM 531 ND1 HIS A 37 -13.987 -5.489 7.765 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.287 -4.066 6.272 1.00 10.00 C ATOM 533 CE1 HIS A 37 -14.998 -4.685 7.488 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.600 -3.808 6.584 1.00 10.00 N ATOM 0 H HIS A 37 -9.868 -3.725 6.481 1.00 10.00 H new ATOM 0 HA HIS A 37 -10.911 -5.033 8.927 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.196 -5.928 6.046 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.727 -6.830 7.451 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -12.681 -3.523 5.562 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -15.984 -4.736 7.927 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.172 -3.064 6.184 1.00 10.00 H new ATOM 543 N GLY A 38 -8.752 -6.366 6.767 1.00 10.00 N ATOM 544 CA GLY A 38 -7.496 -7.088 6.702 1.00 10.00 C ATOM 545 C GLY A 38 -7.411 -8.026 5.515 1.00 10.00 C ATOM 546 O GLY A 38 -7.298 -9.240 5.684 1.00 10.00 O ATOM 0 H GLY A 38 -9.215 -6.224 5.870 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.675 -6.373 6.652 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.365 -7.661 7.620 1.00 10.00 H new ATOM 550 N GLN A 39 -7.498 -7.467 4.312 1.00 10.00 N ATOM 551 CA GLN A 39 -7.279 -8.233 3.087 1.00 10.00 C ATOM 552 C GLN A 39 -5.838 -8.721 3.015 1.00 10.00 C ATOM 553 O GLN A 39 -4.925 -8.053 3.506 1.00 10.00 O ATOM 554 CB GLN A 39 -7.589 -7.376 1.849 1.00 10.00 C ATOM 555 CG GLN A 39 -9.069 -7.282 1.516 1.00 10.00 C ATOM 556 CD GLN A 39 -9.656 -8.605 1.044 1.00 10.00 C ATOM 557 OE1 GLN A 39 -8.844 -9.419 0.377 1.00 10.00 O flip ATOM 558 NE2 GLN A 39 -10.834 -8.885 1.261 1.00 10.00 N flip ATOM 0 H GLN A 39 -7.719 -6.483 4.158 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.950 -9.092 3.103 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.199 -6.371 2.009 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -7.060 -7.791 0.991 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.614 -6.943 2.397 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -9.215 -6.529 0.742 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -11.426 -8.234 1.777 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -11.219 -9.768 0.925 1.00 10.00 H new ATOM 567 N TRP A 40 -5.635 -9.878 2.406 1.00 10.00 N ATOM 568 CA TRP A 40 -4.298 -10.414 2.215 1.00 10.00 C ATOM 569 C TRP A 40 -3.556 -9.593 1.164 1.00 10.00 C ATOM 570 O TRP A 40 -3.918 -9.601 -0.014 1.00 10.00 O ATOM 571 CB TRP A 40 -4.383 -11.890 1.802 1.00 10.00 C ATOM 572 CG TRP A 40 -3.055 -12.528 1.506 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.520 -12.758 0.273 1.00 10.00 C ATOM 574 CD2 TRP A 40 -2.103 -13.025 2.455 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.295 -13.371 0.395 1.00 10.00 N ATOM 576 CE2 TRP A 40 -1.013 -13.538 1.725 1.00 10.00 C ATOM 577 CE3 TRP A 40 -2.063 -13.079 3.850 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.099 -14.102 2.345 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.958 -13.636 4.464 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.111 -14.138 3.713 1.00 10.00 C ATOM 0 H TRP A 40 -6.382 -10.465 2.035 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.743 -10.352 3.151 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.872 -12.450 2.599 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -5.017 -11.972 0.919 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.990 -12.497 -0.664 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.694 -13.655 -0.379 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.882 -12.692 4.438 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 0.922 -14.497 1.767 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.918 -13.685 5.542 1.00 10.00 H new ATOM 0 HH2 TRP A 40 0.963 -14.562 4.224 1.00 10.00 H new ATOM 591 N ALA A 41 -2.530 -8.874 1.609 1.00 10.00 N ATOM 592 CA ALA A 41 -1.766 -7.967 0.746 1.00 10.00 C ATOM 593 C ALA A 41 -0.574 -7.332 1.470 1.00 10.00 C ATOM 594 O ALA A 41 0.494 -7.240 0.881 1.00 10.00 O ATOM 595 CB ALA A 41 -2.640 -6.851 0.187 1.00 10.00 C ATOM 0 H ALA A 41 -2.202 -8.900 2.575 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.394 -8.588 -0.069 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -2.038 -6.200 -0.447 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.450 -7.283 -0.401 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -3.059 -6.270 1.009 1.00 10.00 H new ATOM 601 N PRO A 42 -0.759 -6.844 2.737 1.00 10.00 N ATOM 602 CA PRO A 42 0.270 -6.133 3.529 1.00 10.00 C ATOM 603 C PRO A 42 1.697 -6.712 3.454 1.00 10.00 C ATOM 604 O PRO A 42 2.131 -7.388 4.387 1.00 10.00 O ATOM 605 CB PRO A 42 -0.264 -6.234 4.985 1.00 10.00 C ATOM 606 CG PRO A 42 -1.501 -7.060 4.910 1.00 10.00 C ATOM 607 CD PRO A 42 -2.006 -6.903 3.514 1.00 10.00 C ATOM 0 HA PRO A 42 0.394 -5.122 3.141 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.474 -6.695 5.641 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.478 -5.246 5.392 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.288 -8.105 5.134 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.242 -6.723 5.635 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.635 -7.741 3.212 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.602 -5.998 3.396 1.00 10.00 H new ATOM 615 N CYS A 43 2.385 -6.442 2.330 1.00 10.00 N ATOM 616 CA CYS A 43 3.827 -6.690 2.138 1.00 10.00 C ATOM 617 C CYS A 43 4.183 -6.694 0.644 1.00 10.00 C ATOM 618 O CYS A 43 3.820 -7.606 -0.099 1.00 10.00 O ATOM 619 CB CYS A 43 4.304 -7.991 2.795 1.00 10.00 C ATOM 620 SG CYS A 43 5.074 -7.745 4.434 1.00 10.00 S ATOM 0 H CYS A 43 1.942 -6.034 1.507 1.00 10.00 H new ATOM 0 HA CYS A 43 4.348 -5.871 2.635 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.456 -8.667 2.899 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.022 -8.479 2.136 1.00 10.00 H new ATOM 625 N ARG A 44 4.872 -5.647 0.214 1.00 10.00 N ATOM 626 CA ARG A 44 5.307 -5.494 -1.165 1.00 10.00 C ATOM 627 C ARG A 44 6.550 -4.602 -1.195 1.00 10.00 C ATOM 628 O ARG A 44 6.528 -3.516 -0.625 1.00 10.00 O ATOM 629 CB ARG A 44 4.194 -4.816 -1.987 1.00 10.00 C ATOM 630 CG ARG A 44 3.930 -5.395 -3.375 1.00 10.00 C ATOM 631 CD ARG A 44 5.173 -5.454 -4.263 1.00 10.00 C ATOM 632 NE ARG A 44 5.880 -6.725 -4.099 1.00 10.00 N ATOM 633 CZ ARG A 44 7.044 -7.026 -4.675 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.707 -6.115 -5.380 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.558 -8.237 -4.518 1.00 10.00 N ATOM 0 H ARG A 44 5.147 -4.873 0.819 1.00 10.00 H new ATOM 0 HA ARG A 44 5.530 -6.474 -1.587 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.268 -4.864 -1.414 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.445 -3.761 -2.098 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.523 -6.400 -3.268 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.168 -4.794 -3.871 1.00 10.00 H new ATOM 0 HD2 ARG A 44 4.884 -5.327 -5.306 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.840 -4.629 -4.015 1.00 10.00 H new ATOM 0 HE ARG A 44 5.451 -7.431 -3.501 1.00 10.00 H new ATOM 0 HH11 ARG A 44 7.326 -5.175 -5.485 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.597 -6.356 -5.816 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.063 -8.932 -3.959 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.448 -8.474 -4.956 1.00 10.00 H new ATOM 649 N VAL A 45 7.625 -5.034 -1.839 1.00 10.00 N ATOM 650 CA VAL A 45 8.793 -4.165 -1.987 1.00 10.00 C ATOM 651 C VAL A 45 8.575 -3.193 -3.134 1.00 10.00 C ATOM 652 O VAL A 45 8.049 -3.553 -4.190 1.00 10.00 O ATOM 653 CB VAL A 45 10.125 -4.948 -2.174 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.903 -6.234 -2.942 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.184 -4.096 -2.873 1.00 10.00 C ATOM 0 H VAL A 45 7.717 -5.958 -2.260 1.00 10.00 H new ATOM 0 HA VAL A 45 8.897 -3.613 -1.053 1.00 10.00 H new ATOM 0 HB VAL A 45 10.490 -5.197 -1.178 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.852 -6.758 -3.056 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.202 -6.867 -2.397 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.495 -6.004 -3.926 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.100 -4.675 -2.986 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.820 -3.797 -3.856 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.388 -3.207 -2.276 1.00 10.00 H new ATOM 665 N ILE A 46 8.951 -1.955 -2.899 1.00 10.00 N ATOM 666 CA ILE A 46 8.771 -0.906 -3.854 1.00 10.00 C ATOM 667 C ILE A 46 10.051 -0.686 -4.617 1.00 10.00 C ATOM 668 O ILE A 46 11.145 -0.904 -4.103 1.00 10.00 O ATOM 669 CB ILE A 46 8.379 0.417 -3.150 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.255 1.119 -3.896 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.575 1.343 -2.993 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.886 0.586 -3.538 1.00 10.00 C ATOM 0 H ILE A 46 9.393 -1.655 -2.030 1.00 10.00 H new ATOM 0 HA ILE A 46 7.972 -1.201 -4.535 1.00 10.00 H new ATOM 0 HB ILE A 46 8.023 0.160 -2.152 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.292 2.186 -3.677 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.413 1.008 -4.969 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.262 2.261 -2.495 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.341 0.849 -2.395 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.980 1.584 -3.976 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.126 1.126 -4.102 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.833 -0.475 -3.782 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.710 0.722 -2.471 1.00 10.00 H new ATOM 684 N GLU A 47 9.904 -0.290 -5.846 1.00 10.00 N ATOM 685 CA GLU A 47 11.016 0.201 -6.610 1.00 10.00 C ATOM 686 C GLU A 47 11.150 1.692 -6.336 1.00 10.00 C ATOM 687 O GLU A 47 10.149 2.349 -6.066 1.00 10.00 O ATOM 688 CB GLU A 47 10.778 -0.092 -8.083 1.00 10.00 C ATOM 689 CG GLU A 47 10.364 -1.532 -8.310 1.00 10.00 C ATOM 690 CD GLU A 47 10.246 -1.873 -9.776 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.275 -2.234 -10.388 1.00 10.00 O ATOM 692 OE2 GLU A 47 9.124 -1.802 -10.320 1.00 10.00 O ATOM 0 H GLU A 47 9.016 -0.297 -6.347 1.00 10.00 H new ATOM 0 HA GLU A 47 11.947 -0.290 -6.327 1.00 10.00 H new ATOM 0 HB2 GLU A 47 10.004 0.573 -8.466 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.687 0.118 -8.647 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.093 -2.195 -7.843 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.408 -1.714 -7.819 1.00 10.00 H new ATOM 699 N PRO A 48 12.378 2.221 -6.310 1.00 10.00 N ATOM 700 CA PRO A 48 12.628 3.658 -6.201 1.00 10.00 C ATOM 701 C PRO A 48 11.709 4.482 -7.102 1.00 10.00 C ATOM 702 O PRO A 48 11.980 4.647 -8.292 1.00 10.00 O ATOM 703 CB PRO A 48 14.070 3.802 -6.679 1.00 10.00 C ATOM 704 CG PRO A 48 14.715 2.473 -6.466 1.00 10.00 C ATOM 705 CD PRO A 48 13.620 1.444 -6.330 1.00 10.00 C ATOM 0 HA PRO A 48 12.449 4.019 -5.188 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.105 4.087 -7.730 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.589 4.581 -6.120 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.368 2.227 -7.303 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.337 2.489 -5.571 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.633 0.740 -7.162 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.737 0.860 -5.417 1.00 10.00 H new ATOM 713 N GLY A 49 10.604 4.964 -6.547 1.00 10.00 N ATOM 714 CA GLY A 49 9.700 5.785 -7.335 1.00 10.00 C ATOM 715 C GLY A 49 8.612 4.962 -7.985 1.00 10.00 C ATOM 716 O GLY A 49 7.922 5.431 -8.893 1.00 10.00 O ATOM 0 H GLY A 49 10.319 4.806 -5.581 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.248 6.544 -6.696 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.265 6.312 -8.104 1.00 10.00 H new ATOM 720 N GLY A 50 8.458 3.731 -7.521 1.00 10.00 N ATOM 721 CA GLY A 50 7.476 2.842 -8.085 1.00 10.00 C ATOM 722 C GLY A 50 6.190 2.831 -7.298 1.00 10.00 C ATOM 723 O GLY A 50 6.048 3.555 -6.311 1.00 10.00 O ATOM 0 H GLY A 50 9.004 3.333 -6.756 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.267 3.141 -9.112 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.884 1.832 -8.123 1.00 10.00 H new ATOM 727 N TRP A 51 5.266 1.989 -7.725 1.00 10.00 N ATOM 728 CA TRP A 51 3.967 1.883 -7.087 1.00 10.00 C ATOM 729 C TRP A 51 3.757 0.503 -6.503 1.00 10.00 C ATOM 730 O TRP A 51 4.480 -0.444 -6.817 1.00 10.00 O ATOM 731 CB TRP A 51 2.837 2.179 -8.080 1.00 10.00 C ATOM 732 CG TRP A 51 2.484 3.627 -8.214 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.219 4.703 -7.814 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.287 4.155 -8.794 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.548 5.863 -8.114 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.361 5.551 -8.715 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.156 3.580 -9.370 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.353 6.380 -9.196 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.845 4.400 -9.850 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.742 5.788 -9.759 1.00 10.00 C ATOM 0 H TRP A 51 5.394 1.363 -8.520 1.00 10.00 H new ATOM 0 HA TRP A 51 3.945 2.621 -6.285 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.124 1.797 -9.060 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.948 1.630 -7.771 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.185 4.651 -7.333 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.882 6.807 -7.919 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.064 2.506 -9.440 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.433 7.455 -9.127 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.721 3.960 -10.303 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.542 6.406 -10.140 1.00 10.00 H new ATOM 751 N ALA A 52 2.754 0.414 -5.657 1.00 10.00 N ATOM 752 CA ALA A 52 2.312 -0.838 -5.094 1.00 10.00 C ATOM 753 C ALA A 52 0.804 -0.802 -5.009 1.00 10.00 C ATOM 754 O ALA A 52 0.239 0.016 -4.292 1.00 10.00 O ATOM 755 CB ALA A 52 2.918 -1.072 -3.717 1.00 10.00 C ATOM 0 H ALA A 52 2.217 1.221 -5.338 1.00 10.00 H new ATOM 0 HA ALA A 52 2.639 -1.661 -5.730 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.565 -2.024 -3.321 1.00 10.00 H new ATOM 0 HB2 ALA A 52 4.005 -1.093 -3.797 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.619 -0.267 -3.046 1.00 10.00 H new ATOM 761 N THR A 53 0.166 -1.653 -5.772 1.00 10.00 N ATOM 762 CA THR A 53 -1.280 -1.657 -5.875 1.00 10.00 C ATOM 763 C THR A 53 -1.905 -2.397 -4.717 1.00 10.00 C ATOM 764 O THR A 53 -1.551 -3.541 -4.426 1.00 10.00 O ATOM 765 CB THR A 53 -1.703 -2.312 -7.199 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.119 -1.599 -8.292 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.220 -2.358 -7.353 1.00 10.00 C ATOM 0 H THR A 53 0.629 -2.363 -6.340 1.00 10.00 H new ATOM 0 HA THR A 53 -1.628 -0.624 -5.848 1.00 10.00 H new ATOM 0 HB THR A 53 -1.346 -3.342 -7.195 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.560 -0.729 -8.388 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.475 -2.829 -8.302 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.651 -2.934 -6.535 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.619 -1.344 -7.332 1.00 10.00 H new ATOM 775 N PHE A 54 -2.849 -1.741 -4.072 1.00 10.00 N ATOM 776 CA PHE A 54 -3.502 -2.312 -2.922 1.00 10.00 C ATOM 777 C PHE A 54 -4.977 -2.015 -3.025 1.00 10.00 C ATOM 778 O PHE A 54 -5.361 -0.972 -3.564 1.00 10.00 O ATOM 779 CB PHE A 54 -2.890 -1.775 -1.613 1.00 10.00 C ATOM 780 CG PHE A 54 -1.463 -2.199 -1.413 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.128 -3.544 -1.313 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.450 -1.256 -1.338 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.181 -3.935 -1.133 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.859 -1.646 -1.159 1.00 10.00 C ATOM 785 CZ PHE A 54 1.178 -2.985 -1.062 1.00 10.00 C ATOM 0 H PHE A 54 -3.178 -0.810 -4.329 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.356 -3.392 -2.902 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.943 -0.686 -1.614 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.488 -2.122 -0.770 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.904 -4.293 -1.377 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.689 -0.206 -1.421 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.426 -4.983 -1.048 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.638 -0.901 -1.094 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.206 -3.288 -0.931 1.00 10.00 H new ATOM 795 N ALA A 55 -5.794 -2.948 -2.574 1.00 10.00 N ATOM 796 CA ALA A 55 -7.231 -2.835 -2.741 1.00 10.00 C ATOM 797 C ALA A 55 -7.753 -1.594 -2.043 1.00 10.00 C ATOM 798 O ALA A 55 -7.821 -1.538 -0.814 1.00 10.00 O ATOM 799 CB ALA A 55 -7.936 -4.094 -2.238 1.00 10.00 C ATOM 0 H ALA A 55 -5.488 -3.792 -2.090 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.448 -2.737 -3.805 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.012 -3.987 -2.373 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.584 -4.958 -2.802 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.716 -4.236 -1.180 1.00 10.00 H new ATOM 805 N GLY A 56 -8.071 -0.581 -2.841 1.00 10.00 N ATOM 806 CA GLY A 56 -8.690 0.605 -2.304 1.00 10.00 C ATOM 807 C GLY A 56 -10.066 0.274 -1.763 1.00 10.00 C ATOM 808 O GLY A 56 -10.528 -0.858 -1.923 1.00 10.00 O ATOM 0 H GLY A 56 -7.909 -0.565 -3.848 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -8.069 1.021 -1.511 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.769 1.367 -3.080 1.00 10.00 H new ATOM 812 N TYR A 57 -10.761 1.234 -1.178 1.00 10.00 N ATOM 813 CA TYR A 57 -11.983 0.888 -0.470 1.00 10.00 C ATOM 814 C TYR A 57 -13.137 0.674 -1.449 1.00 10.00 C ATOM 815 O TYR A 57 -13.574 1.593 -2.146 1.00 10.00 O ATOM 816 CB TYR A 57 -12.341 1.924 0.609 1.00 10.00 C ATOM 817 CG TYR A 57 -12.947 3.213 0.102 1.00 10.00 C ATOM 818 CD1 TYR A 57 -12.153 4.185 -0.498 1.00 10.00 C ATOM 819 CD2 TYR A 57 -14.311 3.455 0.209 1.00 10.00 C ATOM 820 CE1 TYR A 57 -12.700 5.357 -0.969 1.00 10.00 C ATOM 821 CE2 TYR A 57 -14.862 4.631 -0.261 1.00 10.00 C ATOM 822 CZ TYR A 57 -14.070 5.586 -0.806 1.00 10.00 C ATOM 823 OH TYR A 57 -14.595 6.746 -1.332 1.00 10.00 O ATOM 0 H TYR A 57 -10.514 2.224 -1.176 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.803 -0.053 0.050 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.039 1.466 1.309 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.438 2.164 1.170 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -11.091 4.017 -0.596 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.949 2.713 0.666 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -12.078 6.092 -1.459 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -15.928 4.790 -0.194 1.00 10.00 H new ATOM 0 HH TYR A 57 -15.557 6.781 -1.150 1.00 10.00 H new ATOM 887 N TYR A 63 -10.565 -0.700 3.496 1.00 10.00 N ATOM 888 CA TYR A 63 -9.879 0.500 3.064 1.00 10.00 C ATOM 889 C TYR A 63 -8.509 0.549 3.714 1.00 10.00 C ATOM 890 O TYR A 63 -8.410 0.463 4.935 1.00 10.00 O ATOM 891 CB TYR A 63 -10.685 1.755 3.425 1.00 10.00 C ATOM 892 CG TYR A 63 -9.982 3.060 3.100 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.488 3.313 1.825 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.806 4.034 4.076 1.00 10.00 C ATOM 895 CE1 TYR A 63 -8.849 4.503 1.529 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.167 5.227 3.787 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.688 5.453 2.514 1.00 10.00 C ATOM 898 OH TYR A 63 -8.048 6.636 2.224 1.00 10.00 O ATOM 0 HA TYR A 63 -9.771 0.476 1.980 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.637 1.726 2.895 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -10.912 1.733 4.491 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.605 2.567 1.053 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.174 3.857 5.076 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.478 4.687 0.531 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.044 5.977 4.554 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.018 7.197 3.027 1.00 10.00 H new ATOM 908 N VAL A 64 -7.458 0.635 2.911 1.00 10.00 N ATOM 909 CA VAL A 64 -6.123 0.775 3.460 1.00 10.00 C ATOM 910 C VAL A 64 -6.061 2.072 4.268 1.00 10.00 C ATOM 911 O VAL A 64 -6.499 3.124 3.795 1.00 10.00 O ATOM 912 CB VAL A 64 -5.012 0.737 2.365 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.590 0.445 0.980 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.214 2.032 2.351 1.00 10.00 C ATOM 0 H VAL A 64 -7.504 0.611 1.892 1.00 10.00 H new ATOM 0 HA VAL A 64 -5.926 -0.079 4.108 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.337 -0.080 2.620 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.784 0.427 0.246 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.092 -0.523 0.992 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.306 1.222 0.713 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.447 1.978 1.579 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.881 2.868 2.142 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.742 2.179 3.322 1.00 10.00 H new ATOM 924 N THR A 65 -5.581 1.991 5.500 1.00 10.00 N ATOM 925 CA THR A 65 -5.567 3.157 6.365 1.00 10.00 C ATOM 926 C THR A 65 -4.182 3.423 6.952 1.00 10.00 C ATOM 927 O THR A 65 -3.895 4.530 7.413 1.00 10.00 O ATOM 928 CB THR A 65 -6.597 3.009 7.520 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.373 1.777 8.221 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.040 3.021 7.017 1.00 10.00 C ATOM 0 H THR A 65 -5.201 1.141 5.918 1.00 10.00 H new ATOM 0 HA THR A 65 -5.842 4.007 5.741 1.00 10.00 H new ATOM 0 HB THR A 65 -6.455 3.864 8.181 1.00 10.00 H new ATOM 0 HG1 THR A 65 -7.024 1.691 8.948 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.721 2.915 7.862 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.240 3.963 6.506 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.190 2.194 6.324 1.00 10.00 H new ATOM 938 N GLY A 66 -3.321 2.421 6.933 1.00 10.00 N ATOM 939 CA GLY A 66 -2.003 2.594 7.508 1.00 10.00 C ATOM 940 C GLY A 66 -0.925 1.842 6.760 1.00 10.00 C ATOM 941 O GLY A 66 -1.003 0.628 6.607 1.00 10.00 O ATOM 0 H GLY A 66 -3.506 1.500 6.535 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.755 3.655 7.520 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.019 2.258 8.545 1.00 10.00 H new ATOM 945 N LEU A 67 0.081 2.559 6.300 1.00 10.00 N ATOM 946 CA LEU A 67 1.229 1.935 5.664 1.00 10.00 C ATOM 947 C LEU A 67 2.252 1.541 6.727 1.00 10.00 C ATOM 948 O LEU A 67 2.589 2.328 7.611 1.00 10.00 O ATOM 949 CB LEU A 67 1.856 2.858 4.605 1.00 10.00 C ATOM 950 CG LEU A 67 1.432 2.572 3.155 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.736 3.760 2.272 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.159 1.361 2.600 1.00 10.00 C ATOM 0 H LEU A 67 0.129 3.576 6.354 1.00 10.00 H new ATOM 0 HA LEU A 67 0.894 1.037 5.145 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.597 3.889 4.846 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.941 2.777 4.672 1.00 10.00 H new ATOM 0 HG LEU A 67 0.360 2.377 3.163 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.430 3.541 1.249 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.192 4.632 2.635 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.806 3.965 2.294 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.839 1.183 1.573 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.234 1.542 2.619 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.927 0.487 3.209 1.00 10.00 H new ATOM 964 N HIS A 68 2.718 0.311 6.632 1.00 10.00 N ATOM 965 CA HIS A 68 3.664 -0.263 7.581 1.00 10.00 C ATOM 966 C HIS A 68 4.896 -0.744 6.822 1.00 10.00 C ATOM 967 O HIS A 68 4.775 -1.135 5.673 1.00 10.00 O ATOM 968 CB HIS A 68 2.998 -1.452 8.292 1.00 10.00 C ATOM 969 CG HIS A 68 2.069 -1.081 9.405 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.028 -1.758 10.603 1.00 10.00 N ATOM 971 CD2 HIS A 68 1.122 -0.118 9.487 1.00 10.00 C ATOM 972 CE1 HIS A 68 1.099 -1.228 11.375 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.532 -0.232 10.721 1.00 10.00 N ATOM 0 H HIS A 68 2.449 -0.330 5.885 1.00 10.00 H new ATOM 0 HA HIS A 68 3.959 0.484 8.318 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.444 -2.034 7.555 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.778 -2.101 8.690 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.876 0.605 8.724 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.845 -1.554 12.373 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.222 0.357 11.075 1.00 10.00 H new ATOM 982 N THR A 69 6.081 -0.691 7.409 1.00 10.00 N ATOM 983 CA THR A 69 7.263 -1.172 6.698 1.00 10.00 C ATOM 984 C THR A 69 7.365 -2.691 6.781 1.00 10.00 C ATOM 985 O THR A 69 7.279 -3.274 7.862 1.00 10.00 O ATOM 986 CB THR A 69 8.567 -0.527 7.207 1.00 10.00 C ATOM 987 OG1 THR A 69 8.275 0.441 8.224 1.00 10.00 O ATOM 988 CG2 THR A 69 9.316 0.144 6.055 1.00 10.00 C ATOM 0 H THR A 69 6.253 -0.332 8.348 1.00 10.00 H new ATOM 0 HA THR A 69 7.139 -0.875 5.657 1.00 10.00 H new ATOM 0 HB THR A 69 9.197 -1.310 7.629 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.110 0.844 8.542 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.234 0.595 6.432 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.561 -0.601 5.298 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.687 0.917 5.613 1.00 10.00 H new ATOM 996 N CYS A 70 7.523 -3.321 5.627 1.00 10.00 N ATOM 997 CA CYS A 70 7.584 -4.771 5.542 1.00 10.00 C ATOM 998 C CYS A 70 9.041 -5.242 5.542 1.00 10.00 C ATOM 999 O CYS A 70 9.940 -4.470 5.204 1.00 10.00 O ATOM 1000 CB CYS A 70 6.869 -5.263 4.272 1.00 10.00 C ATOM 1001 SG CYS A 70 6.941 -7.070 4.006 1.00 10.00 S ATOM 0 H CYS A 70 7.612 -2.845 4.729 1.00 10.00 H new ATOM 0 HA CYS A 70 7.079 -5.191 6.412 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.824 -4.958 4.319 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.308 -4.765 3.408 1.00 10.00 H new ATOM 1006 N ASP A 71 9.278 -6.494 5.921 1.00 10.00 N ATOM 1007 CA ASP A 71 10.607 -7.080 5.821 1.00 10.00 C ATOM 1008 C ASP A 71 10.650 -8.017 4.622 1.00 10.00 C ATOM 1009 O ASP A 71 9.623 -8.575 4.259 1.00 10.00 O ATOM 1010 CB ASP A 71 10.982 -7.849 7.095 1.00 10.00 C ATOM 1011 CG ASP A 71 10.095 -9.055 7.342 1.00 10.00 C ATOM 1012 OD1 ASP A 71 8.961 -8.875 7.836 1.00 10.00 O ATOM 1013 OD2 ASP A 71 10.538 -10.189 7.069 1.00 10.00 O ATOM 0 H ASP A 71 8.567 -7.120 6.299 1.00 10.00 H new ATOM 0 HA ASP A 71 11.330 -6.274 5.695 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.019 -8.176 7.023 1.00 10.00 H new ATOM 0 HB3 ASP A 71 10.918 -7.177 7.951 1.00 10.00 H new