USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= 0.894 F(o=0.19,f=0.89) USER MOD Single : A 13 GLN : amide:sc= -0.0239 X(o=-0.024,f=0) USER MOD Single : A 15 TYR OH : rot -117:sc= 0.00789 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -1.06 F(o=-2!,f=-1.1) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.747 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -54:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.281 6.201 2.401 1.00 0.00 N ATOM 23 CA CYS A 3 -4.195 5.235 2.228 1.00 0.00 C ATOM 24 C CYS A 3 -4.591 3.862 2.773 1.00 0.00 C ATOM 25 O CYS A 3 -5.454 3.762 3.651 1.00 0.00 O ATOM 26 CB CYS A 3 -2.927 5.736 2.926 1.00 0.00 C ATOM 27 SG CYS A 3 -3.107 5.977 4.723 1.00 0.00 S ATOM 0 HA CYS A 3 -3.997 5.133 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.121 5.024 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.626 6.680 2.473 1.00 0.00 H new ATOM 32 N ALA A 4 -3.950 2.810 2.245 1.00 0.00 N ATOM 33 CA ALA A 4 -4.227 1.435 2.666 1.00 0.00 C ATOM 34 C ALA A 4 -3.303 0.992 3.797 1.00 0.00 C ATOM 35 O ALA A 4 -2.169 1.471 3.905 1.00 0.00 O ATOM 36 CB ALA A 4 -4.090 0.486 1.484 1.00 0.00 C ATOM 0 H ALA A 4 -3.234 2.889 1.523 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.251 1.406 3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.298 -0.533 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.798 0.770 0.705 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.075 0.541 1.089 1.00 0.00 H new ATOM 42 N PHE A 5 -3.803 0.076 4.633 1.00 0.00 N ATOM 43 CA PHE A 5 -3.033 -0.457 5.759 1.00 0.00 C ATOM 44 C PHE A 5 -2.416 -1.819 5.404 1.00 0.00 C ATOM 45 O PHE A 5 -2.721 -2.393 4.355 1.00 0.00 O ATOM 46 CB PHE A 5 -3.903 -0.552 7.036 1.00 0.00 C ATOM 47 CG PHE A 5 -5.254 -1.210 6.860 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.370 -2.591 6.790 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.404 -0.441 6.777 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.606 -3.189 6.640 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.643 -1.034 6.625 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.744 -2.410 6.557 1.00 0.00 C ATOM 0 H PHE A 5 -4.742 -0.313 4.549 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.218 0.236 5.967 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.346 -1.104 7.793 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.057 0.455 7.425 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.484 -3.205 6.854 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.331 0.635 6.832 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.683 -4.265 6.588 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.531 -0.423 6.559 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.711 -2.876 6.439 1.00 0.00 H new ATOM 62 N GLU A 6 -1.550 -2.324 6.296 1.00 0.00 N ATOM 63 CA GLU A 6 -0.853 -3.610 6.111 1.00 0.00 C ATOM 64 C GLU A 6 -1.827 -4.791 5.979 1.00 0.00 C ATOM 65 O GLU A 6 -2.726 -4.962 6.808 1.00 0.00 O ATOM 66 CB GLU A 6 0.094 -3.852 7.295 1.00 0.00 C ATOM 67 CG GLU A 6 1.280 -4.757 6.976 1.00 0.00 C ATOM 68 CD GLU A 6 2.122 -5.061 8.199 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.837 -4.151 8.668 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.065 -6.208 8.689 1.00 0.00 O ATOM 0 H GLU A 6 -1.312 -1.852 7.168 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.290 -3.548 5.180 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.470 -2.891 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.474 -4.292 8.115 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.916 -5.691 6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.903 -4.281 6.219 1.00 0.00 H new ATOM 77 N GLY A 7 -1.627 -5.590 4.923 1.00 0.00 N ATOM 78 CA GLY A 7 -2.461 -6.764 4.691 1.00 0.00 C ATOM 79 C GLY A 7 -3.425 -6.629 3.520 1.00 0.00 C ATOM 80 O GLY A 7 -3.887 -7.644 2.991 1.00 0.00 O ATOM 0 H GLY A 7 -0.899 -5.442 4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.815 -7.625 4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.033 -6.972 5.595 1.00 0.00 H new ATOM 84 N GLU A 8 -3.731 -5.391 3.113 1.00 0.00 N ATOM 85 CA GLU A 8 -4.662 -5.158 2.002 1.00 0.00 C ATOM 86 C GLU A 8 -3.931 -4.686 0.732 1.00 0.00 C ATOM 87 O GLU A 8 -2.707 -4.497 0.739 1.00 0.00 O ATOM 88 CB GLU A 8 -5.775 -4.162 2.417 1.00 0.00 C ATOM 89 CG GLU A 8 -5.294 -2.754 2.762 1.00 0.00 C ATOM 90 CD GLU A 8 -6.413 -1.732 2.712 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.666 -1.182 1.620 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.036 -1.482 3.763 1.00 0.00 O ATOM 0 H GLU A 8 -3.351 -4.542 3.532 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.133 -6.111 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.499 -4.092 1.605 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.302 -4.570 3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.853 -2.758 3.759 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.507 -2.461 2.067 1.00 0.00 H new ATOM 99 N SER A 9 -4.705 -4.500 -0.350 1.00 0.00 N ATOM 100 CA SER A 9 -4.173 -4.056 -1.639 1.00 0.00 C ATOM 101 C SER A 9 -4.215 -2.533 -1.756 1.00 0.00 C ATOM 102 O SER A 9 -5.119 -1.885 -1.219 1.00 0.00 O ATOM 103 CB SER A 9 -4.963 -4.693 -2.786 1.00 0.00 C ATOM 104 OG SER A 9 -6.354 -4.455 -2.649 1.00 0.00 O ATOM 0 H SER A 9 -5.713 -4.654 -0.351 1.00 0.00 H new ATOM 0 HA SER A 9 -3.132 -4.374 -1.702 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.615 -4.290 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.776 -5.767 -2.807 1.00 0.00 H new ATOM 0 HG SER A 9 -6.832 -4.872 -3.396 1.00 0.00 H new ATOM 110 N CYS A 10 -3.226 -1.980 -2.462 1.00 0.00 N ATOM 111 CA CYS A 10 -3.112 -0.535 -2.664 1.00 0.00 C ATOM 112 C CYS A 10 -2.793 -0.210 -4.123 1.00 0.00 C ATOM 113 O CYS A 10 -1.854 -0.769 -4.699 1.00 0.00 O ATOM 114 CB CYS A 10 -2.023 0.037 -1.745 1.00 0.00 C ATOM 115 SG CYS A 10 -0.491 -0.954 -1.712 1.00 0.00 S ATOM 0 H CYS A 10 -2.484 -2.520 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.069 -0.077 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.783 1.050 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.418 0.112 -0.732 1.00 0.00 H new ATOM 120 N ASN A 11 -3.593 0.688 -4.710 1.00 0.00 N ATOM 121 CA ASN A 11 -3.411 1.115 -6.099 1.00 0.00 C ATOM 122 C ASN A 11 -2.648 2.436 -6.162 1.00 0.00 C ATOM 123 O ASN A 11 -3.115 3.460 -5.654 1.00 0.00 O ATOM 124 CB ASN A 11 -4.764 1.260 -6.801 1.00 0.00 C ATOM 125 CG ASN A 11 -5.156 0.015 -7.568 1.00 0.00 C ATOM 126 OD1 ASN A 11 -4.679 -0.088 -8.803 1.00 0.00 O flip ATOM 127 ND2 ASN A 11 -5.872 -0.845 -7.056 1.00 0.00 N flip ATOM 0 H ASN A 11 -4.379 1.135 -4.238 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.829 0.350 -6.613 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.532 1.483 -6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.725 2.107 -7.485 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.215 -0.722 -6.103 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.122 -1.681 -7.584 1.00 0.00 H new ATOM 134 N VAL A 12 -1.483 2.407 -6.825 1.00 0.00 N ATOM 135 CA VAL A 12 -0.609 3.594 -6.959 1.00 0.00 C ATOM 136 C VAL A 12 -1.176 4.655 -7.930 1.00 0.00 C ATOM 137 O VAL A 12 -0.483 5.619 -8.280 1.00 0.00 O ATOM 138 CB VAL A 12 0.839 3.200 -7.398 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.537 2.403 -6.304 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.853 2.414 -8.714 1.00 0.00 C ATOM 0 H VAL A 12 -1.118 1.571 -7.281 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.571 4.040 -5.965 1.00 0.00 H new ATOM 0 HB VAL A 12 1.383 4.130 -7.565 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.543 2.140 -6.631 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.596 3.005 -5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.972 1.493 -6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.881 2.163 -8.977 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.275 1.498 -8.597 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.414 3.021 -9.505 1.00 0.00 H new ATOM 150 N GLN A 13 -2.437 4.478 -8.341 1.00 0.00 N ATOM 151 CA GLN A 13 -3.088 5.400 -9.268 1.00 0.00 C ATOM 152 C GLN A 13 -4.096 6.308 -8.549 1.00 0.00 C ATOM 153 O GLN A 13 -4.329 7.439 -8.986 1.00 0.00 O ATOM 154 CB GLN A 13 -3.788 4.601 -10.381 1.00 0.00 C ATOM 155 CG GLN A 13 -3.952 5.356 -11.699 1.00 0.00 C ATOM 156 CD GLN A 13 -2.678 5.390 -12.527 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.434 4.508 -13.350 1.00 0.00 O ATOM 158 NE2 GLN A 13 -1.858 6.413 -12.309 1.00 0.00 N ATOM 0 H GLN A 13 -3.026 3.700 -8.043 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.323 6.043 -9.704 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.220 3.689 -10.568 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.773 4.296 -10.027 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.745 4.889 -12.282 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.270 6.377 -11.489 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.100 7.122 -11.617 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.987 6.489 -12.834 1.00 0.00 H new ATOM 167 N PHE A 14 -4.689 5.809 -7.450 1.00 0.00 N ATOM 168 CA PHE A 14 -5.696 6.573 -6.686 1.00 0.00 C ATOM 169 C PHE A 14 -5.703 6.224 -5.191 1.00 0.00 C ATOM 170 O PHE A 14 -6.089 7.062 -4.370 1.00 0.00 O ATOM 171 CB PHE A 14 -7.110 6.347 -7.266 1.00 0.00 C ATOM 172 CG PHE A 14 -7.343 4.949 -7.777 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.789 3.950 -6.930 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.085 4.637 -9.101 1.00 0.00 C ATOM 175 CE1 PHE A 14 -7.977 2.663 -7.395 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.264 3.352 -9.571 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.711 2.364 -8.717 1.00 0.00 C ATOM 0 H PHE A 14 -4.490 4.883 -7.070 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.416 7.622 -6.782 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.848 6.570 -6.495 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.276 7.053 -8.080 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.992 4.179 -5.894 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.740 5.408 -9.774 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.331 1.892 -6.726 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.055 3.120 -10.605 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.853 1.358 -9.082 1.00 0.00 H new ATOM 187 N TYR A 15 -5.280 5.001 -4.838 1.00 0.00 N ATOM 188 CA TYR A 15 -5.280 4.567 -3.437 1.00 0.00 C ATOM 189 C TYR A 15 -3.884 4.077 -2.991 1.00 0.00 C ATOM 190 O TYR A 15 -3.585 2.881 -3.088 1.00 0.00 O ATOM 191 CB TYR A 15 -6.341 3.471 -3.232 1.00 0.00 C ATOM 192 CG TYR A 15 -6.852 3.351 -1.810 1.00 0.00 C ATOM 193 CD1 TYR A 15 -7.851 4.195 -1.336 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.340 2.392 -0.946 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.323 4.085 -0.042 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.807 2.277 0.350 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.798 3.125 0.797 1.00 0.00 C ATOM 198 OH TYR A 15 -8.266 3.012 2.086 1.00 0.00 O ATOM 0 H TYR A 15 -4.937 4.303 -5.498 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.530 5.425 -2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.185 3.671 -3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.919 2.513 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.264 4.948 -1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.564 1.725 -1.292 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.099 4.748 0.311 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.397 1.526 1.009 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.541 3.206 2.716 1.00 0.00 H new ATOM 208 N PRO A 16 -2.991 4.996 -2.510 1.00 0.00 N ATOM 209 CA PRO A 16 -1.641 4.618 -2.050 1.00 0.00 C ATOM 210 C PRO A 16 -1.646 3.986 -0.645 1.00 0.00 C ATOM 211 O PRO A 16 -2.699 3.894 -0.008 1.00 0.00 O ATOM 212 CB PRO A 16 -0.885 5.954 -2.059 1.00 0.00 C ATOM 213 CG PRO A 16 -1.922 7.007 -1.845 1.00 0.00 C ATOM 214 CD PRO A 16 -3.214 6.465 -2.406 1.00 0.00 C ATOM 0 HA PRO A 16 -1.188 3.855 -2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.131 5.982 -1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.365 6.103 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.027 7.237 -0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.641 7.934 -2.346 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.056 6.693 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.438 6.902 -3.379 1.00 0.00 H new ATOM 222 N CYS A 17 -0.464 3.553 -0.178 1.00 0.00 N ATOM 223 CA CYS A 17 -0.324 2.935 1.146 1.00 0.00 C ATOM 224 C CYS A 17 -0.063 3.999 2.219 1.00 0.00 C ATOM 225 O CYS A 17 0.351 5.118 1.901 1.00 0.00 O ATOM 226 CB CYS A 17 0.810 1.905 1.128 1.00 0.00 C ATOM 227 SG CYS A 17 0.718 0.675 2.470 1.00 0.00 S ATOM 0 H CYS A 17 0.409 3.621 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.257 2.428 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.798 1.384 0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.764 2.429 1.194 1.00 0.00 H new ATOM 232 N CYS A 18 -0.307 3.638 3.490 1.00 0.00 N ATOM 233 CA CYS A 18 -0.117 4.558 4.620 1.00 0.00 C ATOM 234 C CYS A 18 1.365 4.663 5.040 1.00 0.00 C ATOM 235 O CYS A 18 1.920 3.708 5.597 1.00 0.00 O ATOM 236 CB CYS A 18 -0.973 4.115 5.813 1.00 0.00 C ATOM 237 SG CYS A 18 -2.767 4.129 5.491 1.00 0.00 S ATOM 0 H CYS A 18 -0.637 2.711 3.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.435 5.547 4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.675 3.108 6.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.762 4.768 6.660 1.00 0.00 H new ATOM 242 N PRO A 19 2.040 5.824 4.760 1.00 0.00 N ATOM 243 CA PRO A 19 3.451 6.028 5.132 1.00 0.00 C ATOM 244 C PRO A 19 3.625 6.499 6.590 1.00 0.00 C ATOM 245 O PRO A 19 2.637 6.708 7.300 1.00 0.00 O ATOM 246 CB PRO A 19 3.905 7.107 4.140 1.00 0.00 C ATOM 247 CG PRO A 19 2.685 7.916 3.838 1.00 0.00 C ATOM 248 CD PRO A 19 1.493 7.006 4.034 1.00 0.00 C ATOM 0 HA PRO A 19 4.032 5.107 5.083 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.691 7.728 4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.312 6.659 3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.623 8.781 4.498 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.717 8.296 2.817 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.709 7.498 4.610 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.053 6.717 3.079 1.00 0.00 H new ATOM 256 N GLY A 20 4.885 6.659 7.015 1.00 0.00 N ATOM 257 CA GLY A 20 5.177 7.103 8.373 1.00 0.00 C ATOM 258 C GLY A 20 5.553 5.962 9.302 1.00 0.00 C ATOM 259 O GLY A 20 6.462 6.105 10.125 1.00 0.00 O ATOM 0 H GLY A 20 5.709 6.488 6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.992 7.826 8.346 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.306 7.620 8.776 1.00 0.00 H new ATOM 263 N LEU A 21 4.851 4.830 9.166 1.00 0.00 N ATOM 264 CA LEU A 21 5.100 3.644 9.995 1.00 0.00 C ATOM 265 C LEU A 21 6.162 2.736 9.369 1.00 0.00 C ATOM 266 O LEU A 21 6.993 2.165 10.083 1.00 0.00 O ATOM 267 CB LEU A 21 3.798 2.856 10.205 1.00 0.00 C ATOM 268 CG LEU A 21 2.715 3.568 11.029 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.332 3.105 10.598 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.916 3.316 12.519 1.00 0.00 C ATOM 0 H LEU A 21 4.101 4.710 8.485 1.00 0.00 H new ATOM 0 HA LEU A 21 5.473 3.988 10.960 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.382 2.610 9.228 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.040 1.913 10.695 1.00 0.00 H new ATOM 0 HG LEU A 21 2.798 4.640 10.848 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.575 3.618 11.191 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.184 3.335 9.543 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.244 2.029 10.751 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.138 3.830 13.083 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.862 2.246 12.718 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.893 3.692 12.823 1.00 0.00 H new ATOM 282 N GLY A 22 6.123 2.611 8.037 1.00 0.00 N ATOM 283 CA GLY A 22 7.079 1.778 7.322 1.00 0.00 C ATOM 284 C GLY A 22 6.405 0.718 6.473 1.00 0.00 C ATOM 285 O GLY A 22 6.742 -0.466 6.572 1.00 0.00 O ATOM 0 H GLY A 22 5.440 3.077 7.440 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.700 2.408 6.685 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.744 1.296 8.039 1.00 0.00 H new ATOM 289 N LEU A 23 5.453 1.149 5.639 1.00 0.00 N ATOM 290 CA LEU A 23 4.716 0.241 4.760 1.00 0.00 C ATOM 291 C LEU A 23 5.000 0.554 3.295 1.00 0.00 C ATOM 292 O LEU A 23 5.252 1.708 2.936 1.00 0.00 O ATOM 293 CB LEU A 23 3.205 0.328 5.030 1.00 0.00 C ATOM 294 CG LEU A 23 2.748 -0.065 6.445 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.382 0.533 6.743 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.699 -1.580 6.608 1.00 0.00 C ATOM 0 H LEU A 23 5.175 2.127 5.556 1.00 0.00 H new ATOM 0 HA LEU A 23 5.053 -0.774 4.972 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.880 1.350 4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.691 -0.312 4.313 1.00 0.00 H new ATOM 0 HG LEU A 23 3.475 0.331 7.154 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.071 0.247 7.748 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.438 1.620 6.676 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.657 0.162 6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.373 -1.827 7.618 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.998 -2.001 5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.691 -1.997 6.435 1.00 0.00 H new ATOM 308 N THR A 24 4.953 -0.487 2.457 1.00 0.00 N ATOM 309 CA THR A 24 5.206 -0.347 1.021 1.00 0.00 C ATOM 310 C THR A 24 4.224 -1.194 0.199 1.00 0.00 C ATOM 311 O THR A 24 3.692 -2.193 0.693 1.00 0.00 O ATOM 312 CB THR A 24 6.681 -0.712 0.659 1.00 0.00 C ATOM 313 OG1 THR A 24 6.913 -0.513 -0.743 1.00 0.00 O ATOM 314 CG2 THR A 24 7.042 -2.155 1.032 1.00 0.00 C ATOM 0 H THR A 24 4.741 -1.440 2.752 1.00 0.00 H new ATOM 0 HA THR A 24 5.049 0.701 0.767 1.00 0.00 H new ATOM 0 HB THR A 24 7.319 -0.049 1.244 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.841 -0.743 -0.957 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.078 -2.353 0.758 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.917 -2.295 2.106 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.387 -2.844 0.498 1.00 0.00 H new ATOM 322 N CYS A 25 3.998 -0.776 -1.052 1.00 0.00 N ATOM 323 CA CYS A 25 3.099 -1.476 -1.965 1.00 0.00 C ATOM 324 C CYS A 25 3.885 -2.406 -2.891 1.00 0.00 C ATOM 325 O CYS A 25 4.796 -1.963 -3.599 1.00 0.00 O ATOM 326 CB CYS A 25 2.300 -0.464 -2.791 1.00 0.00 C ATOM 327 SG CYS A 25 1.001 0.414 -1.859 1.00 0.00 S ATOM 0 H CYS A 25 4.433 0.054 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 25 2.409 -2.080 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.989 0.270 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.839 -0.983 -3.631 1.00 0.00 H new ATOM 332 N ILE A 26 3.529 -3.696 -2.871 1.00 0.00 N ATOM 333 CA ILE A 26 4.197 -4.701 -3.706 1.00 0.00 C ATOM 334 C ILE A 26 3.154 -5.494 -4.525 1.00 0.00 C ATOM 335 O ILE A 26 2.253 -6.098 -3.938 1.00 0.00 O ATOM 336 CB ILE A 26 5.071 -5.676 -2.850 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.090 -4.888 -2.006 1.00 0.00 C ATOM 338 CG2 ILE A 26 5.804 -6.691 -3.737 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.431 -5.538 -0.677 1.00 0.00 C ATOM 0 H ILE A 26 2.782 -4.068 -2.285 1.00 0.00 H new ATOM 0 HA ILE A 26 4.863 -4.174 -4.389 1.00 0.00 H new ATOM 0 HB ILE A 26 4.402 -6.222 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.006 -4.765 -2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.695 -3.889 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.403 -7.354 -3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.076 -7.278 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.455 -6.162 -4.433 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.154 -4.920 -0.145 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.526 -5.636 -0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.858 -6.525 -0.854 1.00 0.00 H new ATOM 351 N PRO A 27 3.264 -5.512 -5.895 1.00 0.00 N ATOM 352 CA PRO A 27 4.323 -4.822 -6.664 1.00 0.00 C ATOM 353 C PRO A 27 4.102 -3.308 -6.745 1.00 0.00 C ATOM 354 O PRO A 27 5.053 -2.529 -6.631 1.00 0.00 O ATOM 355 CB PRO A 27 4.236 -5.445 -8.070 1.00 0.00 C ATOM 356 CG PRO A 27 3.176 -6.499 -8.010 1.00 0.00 C ATOM 357 CD PRO A 27 2.333 -6.209 -6.801 1.00 0.00 C ATOM 0 HA PRO A 27 5.297 -4.947 -6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.987 -4.688 -8.814 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.194 -5.876 -8.362 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.569 -6.487 -8.915 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.623 -7.491 -7.939 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.473 -5.587 -7.050 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.945 -7.124 -6.353 1.00 0.00 H new ATOM 365 N GLY A 28 2.836 -2.908 -6.944 1.00 0.00 N ATOM 366 CA GLY A 28 2.486 -1.498 -7.036 1.00 0.00 C ATOM 367 C GLY A 28 2.547 -0.960 -8.457 1.00 0.00 C ATOM 368 O GLY A 28 2.911 0.200 -8.662 1.00 0.00 O ATOM 0 H GLY A 28 2.046 -3.546 -7.043 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.480 -1.353 -6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.162 -0.920 -6.406 1.00 0.00 H new ATOM 372 N ASN A 29 2.207 -1.812 -9.439 1.00 0.00 N ATOM 373 CA ASN A 29 2.215 -1.415 -10.854 1.00 0.00 C ATOM 374 C ASN A 29 1.107 -2.142 -11.651 1.00 0.00 C ATOM 375 O ASN A 29 1.384 -3.140 -12.330 1.00 0.00 O ATOM 376 CB ASN A 29 3.604 -1.645 -11.498 1.00 0.00 C ATOM 377 CG ASN A 29 4.188 -3.027 -11.231 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.968 -3.142 -10.163 1.00 0.00 O flip ATOM 379 ND2 ASN A 29 3.940 -3.973 -11.978 1.00 0.00 N flip ATOM 0 H ASN A 29 1.924 -2.778 -9.277 1.00 0.00 H new ATOM 0 HA ASN A 29 2.004 -0.346 -10.892 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.523 -1.498 -12.575 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.296 -0.891 -11.124 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.335 -3.838 -12.788 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.340 -4.892 -11.787 1.00 0.00 H new ATOM 386 N PRO A 30 -0.178 -1.675 -11.568 1.00 0.00 N ATOM 387 CA PRO A 30 -0.601 -0.515 -10.757 1.00 0.00 C ATOM 388 C PRO A 30 -1.012 -0.888 -9.320 1.00 0.00 C ATOM 389 O PRO A 30 -0.909 -0.066 -8.403 1.00 0.00 O ATOM 390 CB PRO A 30 -1.803 0.019 -11.540 1.00 0.00 C ATOM 391 CG PRO A 30 -2.368 -1.147 -12.305 1.00 0.00 C ATOM 392 CD PRO A 30 -1.325 -2.246 -12.312 1.00 0.00 C ATOM 0 HA PRO A 30 0.209 0.202 -10.622 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.550 0.439 -10.866 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.501 0.817 -12.218 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.290 -1.498 -11.841 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.617 -0.851 -13.324 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.699 -3.151 -11.832 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.042 -2.518 -13.329 1.00 0.00 H new ATOM 400 N ASP A 31 -1.482 -2.133 -9.150 1.00 0.00 N ATOM 401 CA ASP A 31 -1.927 -2.647 -7.850 1.00 0.00 C ATOM 402 C ASP A 31 -0.763 -3.219 -7.042 1.00 0.00 C ATOM 403 O ASP A 31 0.210 -3.724 -7.612 1.00 0.00 O ATOM 404 CB ASP A 31 -2.992 -3.733 -8.044 1.00 0.00 C ATOM 405 CG ASP A 31 -4.299 -3.190 -8.591 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.301 -2.684 -9.733 1.00 0.00 O ATOM 407 OD2 ASP A 31 -5.320 -3.272 -7.877 1.00 0.00 O ATOM 0 H ASP A 31 -1.563 -2.809 -9.909 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.351 -1.809 -7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.608 -4.494 -8.724 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.180 -4.224 -7.089 1.00 0.00 H new ATOM 412 N GLY A 32 -0.879 -3.125 -5.715 1.00 0.00 N ATOM 413 CA GLY A 32 0.149 -3.640 -4.823 1.00 0.00 C ATOM 414 C GLY A 32 -0.408 -4.078 -3.482 1.00 0.00 C ATOM 415 O GLY A 32 -1.618 -4.007 -3.253 1.00 0.00 O ATOM 0 H GLY A 32 -1.674 -2.697 -5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.647 -4.485 -5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.906 -2.871 -4.664 1.00 0.00 H new ATOM 419 N THR A 33 0.482 -4.545 -2.607 1.00 0.00 N ATOM 420 CA THR A 33 0.102 -4.993 -1.267 1.00 0.00 C ATOM 421 C THR A 33 0.893 -4.213 -0.222 1.00 0.00 C ATOM 422 O THR A 33 2.082 -3.943 -0.414 1.00 0.00 O ATOM 423 CB THR A 33 0.348 -6.512 -1.076 1.00 0.00 C ATOM 424 OG1 THR A 33 0.157 -7.206 -2.317 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.593 -7.100 -0.027 1.00 0.00 C ATOM 0 H THR A 33 1.480 -4.623 -2.804 1.00 0.00 H new ATOM 0 HA THR A 33 -0.965 -4.808 -1.145 1.00 0.00 H new ATOM 0 HB THR A 33 1.376 -6.637 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.891 -6.990 -2.929 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.395 -8.166 0.083 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.431 -6.600 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.626 -6.954 -0.342 1.00 0.00 H new ATOM 433 N CYS A 34 0.226 -3.858 0.883 1.00 0.00 N ATOM 434 CA CYS A 34 0.862 -3.099 1.962 1.00 0.00 C ATOM 435 C CYS A 34 1.573 -4.020 2.960 1.00 0.00 C ATOM 436 O CYS A 34 0.930 -4.774 3.702 1.00 0.00 O ATOM 437 CB CYS A 34 -0.169 -2.222 2.679 1.00 0.00 C ATOM 438 SG CYS A 34 -0.607 -0.700 1.776 1.00 0.00 S ATOM 0 H CYS A 34 -0.754 -4.085 1.052 1.00 0.00 H new ATOM 0 HA CYS A 34 1.619 -2.456 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.074 -2.806 2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.220 -1.950 3.660 1.00 0.00 H new ATOM 443 N TYR A 35 2.909 -3.951 2.947 1.00 0.00 N ATOM 444 CA TYR A 35 3.751 -4.751 3.838 1.00 0.00 C ATOM 445 C TYR A 35 4.704 -3.853 4.629 1.00 0.00 C ATOM 446 O TYR A 35 4.989 -2.724 4.217 1.00 0.00 O ATOM 447 CB TYR A 35 4.554 -5.787 3.037 1.00 0.00 C ATOM 448 CG TYR A 35 3.781 -7.047 2.690 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.511 -8.011 3.658 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.332 -7.278 1.394 1.00 0.00 C ATOM 451 CE1 TYR A 35 2.816 -9.163 3.344 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.635 -8.429 1.075 1.00 0.00 C ATOM 453 CZ TYR A 35 2.380 -9.367 2.053 1.00 0.00 C ATOM 454 OH TYR A 35 1.687 -10.513 1.737 1.00 0.00 O ATOM 0 H TYR A 35 3.434 -3.341 2.320 1.00 0.00 H new ATOM 0 HA TYR A 35 3.100 -5.275 4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 35 4.903 -5.324 2.114 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.439 -6.064 3.609 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.851 -7.855 4.671 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.531 -6.547 0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.615 -9.900 4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.292 -8.593 0.064 1.00 0.00 H new ATOM 0 HH TYR A 35 1.451 -10.501 0.786 1.00 0.00 H new ATOM 464 N TYR A 36 5.194 -4.367 5.765 1.00 0.00 N ATOM 465 CA TYR A 36 6.115 -3.623 6.629 1.00 0.00 C ATOM 466 C TYR A 36 7.570 -3.937 6.276 1.00 0.00 C ATOM 467 O TYR A 36 7.930 -5.100 6.070 1.00 0.00 O ATOM 468 CB TYR A 36 5.843 -3.961 8.100 1.00 0.00 C ATOM 469 CG TYR A 36 6.305 -2.897 9.075 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.459 -1.862 9.456 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.585 -2.929 9.614 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.877 -0.890 10.345 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.010 -1.961 10.503 1.00 0.00 C ATOM 474 CZ TYR A 36 7.152 -0.944 10.866 1.00 0.00 C ATOM 475 OH TYR A 36 7.571 0.022 11.751 1.00 0.00 O ATOM 0 H TYR A 36 4.965 -5.300 6.107 1.00 0.00 H new ATOM 0 HA TYR A 36 5.949 -2.557 6.470 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.773 -4.121 8.233 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.338 -4.901 8.343 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.459 -1.817 9.051 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.259 -3.724 9.333 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.208 -0.092 10.630 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.009 -2.000 10.912 1.00 0.00 H new ATOM 0 HH TYR A 36 7.437 0.908 11.355 1.00 0.00 H new ATOM 485 N LEU A 37 8.393 -2.884 6.210 1.00 0.00 N ATOM 486 CA LEU A 37 9.814 -3.021 5.888 1.00 0.00 C ATOM 487 C LEU A 37 10.666 -2.990 7.158 1.00 0.00 C ATOM 488 O LEU A 37 11.365 -3.991 7.422 1.00 0.00 O ATOM 489 CB LEU A 37 10.258 -1.909 4.924 1.00 0.00 C ATOM 490 CG LEU A 37 9.758 -2.044 3.480 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.674 -0.676 2.822 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.669 -2.961 2.671 1.00 0.00 C ATOM 493 OXT LEU A 37 10.619 -1.972 7.883 1.00 0.00 O ATOM 0 H LEU A 37 8.095 -1.923 6.377 1.00 0.00 H new ATOM 0 HA LEU A 37 9.958 -3.985 5.401 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.917 -0.952 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.347 -1.878 4.911 1.00 0.00 H new ATOM 0 HG LEU A 37 8.762 -2.487 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.318 -0.786 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.982 -0.045 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.661 -0.214 2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.293 -3.040 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.678 -2.549 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.688 -3.950 3.128 1.00 0.00 H new