USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 : amide:sc= -3.58! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.9 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.071) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.263 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.610 4.059 2.192 1.00 0.00 N ATOM 16 CA GLY A 2 -7.455 3.706 1.381 1.00 0.00 C ATOM 17 C GLY A 2 -6.152 4.192 1.981 1.00 0.00 C ATOM 18 O GLY A 2 -5.399 4.922 1.330 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.415 2.623 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.572 4.130 0.384 1.00 0.00 H new ATOM 22 N CYS A 3 -5.893 3.781 3.227 1.00 0.00 N ATOM 23 CA CYS A 3 -4.675 4.164 3.941 1.00 0.00 C ATOM 24 C CYS A 3 -4.085 2.959 4.672 1.00 0.00 C ATOM 25 O CYS A 3 -4.690 2.430 5.612 1.00 0.00 O ATOM 26 CB CYS A 3 -4.969 5.296 4.937 1.00 0.00 C ATOM 27 SG CYS A 3 -3.573 6.436 5.224 1.00 0.00 S ATOM 0 H CYS A 3 -6.517 3.179 3.763 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.947 4.522 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.821 5.870 4.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.264 4.857 5.890 1.00 0.00 H new ATOM 32 N ALA A 4 -2.907 2.523 4.219 1.00 0.00 N ATOM 33 CA ALA A 4 -2.214 1.388 4.822 1.00 0.00 C ATOM 34 C ALA A 4 -0.866 1.816 5.399 1.00 0.00 C ATOM 35 O ALA A 4 -0.229 2.739 4.882 1.00 0.00 O ATOM 36 CB ALA A 4 -2.026 0.276 3.802 1.00 0.00 C ATOM 0 H ALA A 4 -2.413 2.943 3.432 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.829 1.011 5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.508 -0.562 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.000 -0.055 3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.435 0.647 2.964 1.00 0.00 H new ATOM 42 N PHE A 5 -0.442 1.138 6.471 1.00 0.00 N ATOM 43 CA PHE A 5 0.833 1.435 7.136 1.00 0.00 C ATOM 44 C PHE A 5 1.960 0.552 6.583 1.00 0.00 C ATOM 45 O PHE A 5 1.704 -0.367 5.798 1.00 0.00 O ATOM 46 CB PHE A 5 0.693 1.236 8.653 1.00 0.00 C ATOM 47 CG PHE A 5 -0.173 2.267 9.324 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.377 3.440 9.817 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.537 2.062 9.462 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.416 4.389 10.433 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.335 3.007 10.078 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.774 4.172 10.564 1.00 0.00 C ATOM 0 H PHE A 5 -0.966 0.375 6.899 1.00 0.00 H new ATOM 0 HA PHE A 5 1.091 2.475 6.936 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.277 0.247 8.843 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.684 1.258 9.106 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.438 3.614 9.718 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.981 1.153 9.084 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.025 5.299 10.812 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.396 2.835 10.179 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.396 4.912 11.046 1.00 0.00 H new ATOM 62 N GLU A 6 3.211 0.835 7.000 1.00 0.00 N ATOM 63 CA GLU A 6 4.386 0.069 6.552 1.00 0.00 C ATOM 64 C GLU A 6 4.322 -1.377 7.052 1.00 0.00 C ATOM 65 O GLU A 6 3.978 -1.631 8.210 1.00 0.00 O ATOM 66 CB GLU A 6 5.682 0.741 7.033 1.00 0.00 C ATOM 67 CG GLU A 6 6.939 0.287 6.294 1.00 0.00 C ATOM 68 CD GLU A 6 8.214 0.796 6.938 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.547 0.327 8.048 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.884 1.657 6.331 1.00 0.00 O ATOM 0 H GLU A 6 3.431 1.591 7.648 1.00 0.00 H new ATOM 0 HA GLU A 6 4.382 0.054 5.462 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.580 1.821 6.922 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.808 0.540 8.097 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.963 -0.802 6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.894 0.635 5.262 1.00 0.00 H new ATOM 77 N GLY A 7 4.660 -2.306 6.155 1.00 0.00 N ATOM 78 CA GLY A 7 4.634 -3.730 6.480 1.00 0.00 C ATOM 79 C GLY A 7 3.249 -4.351 6.322 1.00 0.00 C ATOM 80 O GLY A 7 3.093 -5.567 6.466 1.00 0.00 O ATOM 0 H GLY A 7 4.954 -2.097 5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.338 -4.257 5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.974 -3.869 7.506 1.00 0.00 H new ATOM 84 N GLU A 8 2.251 -3.506 6.026 1.00 0.00 N ATOM 85 CA GLU A 8 0.867 -3.948 5.846 1.00 0.00 C ATOM 86 C GLU A 8 0.577 -4.227 4.368 1.00 0.00 C ATOM 87 O GLU A 8 1.254 -3.695 3.482 1.00 0.00 O ATOM 88 CB GLU A 8 -0.096 -2.881 6.388 1.00 0.00 C ATOM 89 CG GLU A 8 -1.449 -3.429 6.826 1.00 0.00 C ATOM 90 CD GLU A 8 -2.349 -2.359 7.412 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.107 -1.733 6.642 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.297 -2.147 8.642 1.00 0.00 O ATOM 0 H GLU A 8 2.383 -2.502 5.906 1.00 0.00 H new ATOM 0 HA GLU A 8 0.720 -4.874 6.402 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.373 -2.381 7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.254 -2.125 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.945 -3.888 5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.296 -4.215 7.565 1.00 0.00 H new ATOM 99 N SER A 9 -0.436 -5.065 4.119 1.00 0.00 N ATOM 100 CA SER A 9 -0.830 -5.428 2.759 1.00 0.00 C ATOM 101 C SER A 9 -2.000 -4.571 2.275 1.00 0.00 C ATOM 102 O SER A 9 -3.097 -4.620 2.842 1.00 0.00 O ATOM 103 CB SER A 9 -1.197 -6.914 2.692 1.00 0.00 C ATOM 104 OG SER A 9 -0.101 -7.728 3.071 1.00 0.00 O ATOM 0 H SER A 9 -0.998 -5.505 4.848 1.00 0.00 H new ATOM 0 HA SER A 9 0.019 -5.242 2.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.045 -7.112 3.348 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.510 -7.169 1.680 1.00 0.00 H new ATOM 0 HG SER A 9 -0.362 -8.671 3.021 1.00 0.00 H new ATOM 110 N CYS A 10 -1.745 -3.776 1.229 1.00 0.00 N ATOM 111 CA CYS A 10 -2.765 -2.905 0.646 1.00 0.00 C ATOM 112 C CYS A 10 -3.014 -3.271 -0.818 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.810 -1.489 1.00 0.00 O ATOM 114 CB CYS A 10 -2.354 -1.428 0.774 1.00 0.00 C ATOM 115 SG CYS A 10 -1.314 -0.789 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.720 0.769 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.694 -3.050 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.257 -0.820 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.817 -1.297 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.963 -1.300 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.243 -2.682 1.00 0.00 C ATOM 122 C ASN A 11 -4.508 -1.975 -3.510 1.00 0.00 C ATOM 123 O ASN A 11 -4.907 -0.906 -3.058 1.00 0.00 O ATOM 124 CB ASN A 11 -6.034 -3.793 -2.753 1.00 0.00 C ATOM 125 CG ASN A 11 -6.261 -4.971 -1.822 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.127 -2.243 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.465 -4.675 -0.544 1.00 0.00 N ATOM 0 H ASN A 11 -4.949 -2.515 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -3.997 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.737 -2.998 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.099 -3.777 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.614 -5.421 0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.472 -3.701 -0.241 1.00 0.00 H new ATOM 134 N VAL A 12 -3.989 -2.098 -4.726 1.00 0.00 N ATOM 135 CA VAL A 12 -3.834 -0.935 -5.608 1.00 0.00 C ATOM 136 C VAL A 12 -5.068 -0.758 -6.512 1.00 0.00 C ATOM 137 O VAL A 12 -5.008 -0.083 -7.547 1.00 0.00 O ATOM 138 CB VAL A 12 -2.535 -1.017 -6.470 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.298 -1.069 -5.578 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.561 -2.209 -7.427 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.980 -5.126 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.744 -0.061 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.489 -0.113 -7.077 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.404 -1.126 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.256 -0.171 -4.962 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.350 -1.948 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.639 -2.229 -8.008 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.650 -3.133 -6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.413 -2.116 -8.101 1.00 0.00 H new ATOM 150 N GLU A 13 -6.187 -1.355 -6.088 1.00 0.00 N ATOM 151 CA GLU A 13 -7.428 -1.312 -6.850 1.00 0.00 C ATOM 152 C GLU A 13 -8.509 -0.499 -6.132 1.00 0.00 C ATOM 153 O GLU A 13 -9.364 0.108 -6.783 1.00 0.00 O ATOM 154 CB GLU A 13 -7.937 -2.744 -7.081 1.00 0.00 C ATOM 155 CG GLU A 13 -6.988 -3.652 -7.864 1.00 0.00 C ATOM 156 CD GLU A 13 -7.070 -3.441 -9.365 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.316 -2.593 -9.888 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.887 -4.125 -10.017 1.00 0.00 O ATOM 0 H GLU A 13 -6.253 -1.876 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.218 -0.825 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.137 -3.202 -6.113 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.888 -2.694 -7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.965 -3.472 -7.533 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.218 -4.693 -7.636 1.00 0.00 H new ATOM 165 N PHE A 14 -8.462 -0.492 -4.787 1.00 0.00 N ATOM 166 CA PHE A 14 -9.463 0.215 -3.968 1.00 0.00 C ATOM 167 C PHE A 14 -8.873 0.744 -2.652 1.00 0.00 C ATOM 168 O PHE A 14 -9.130 1.892 -2.277 1.00 0.00 O ATOM 169 CB PHE A 14 -10.662 -0.717 -3.675 1.00 0.00 C ATOM 170 CG PHE A 14 -10.261 -2.130 -3.341 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.061 -3.059 -4.350 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.511 -2.031 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.657 -4.342 -4.055 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.631 -3.792 -1.730 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.438 -4.707 -2.744 1.00 0.00 C ATOM 0 H PHE A 14 -7.741 -0.968 -4.245 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.800 1.078 -4.542 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.237 -0.306 -2.845 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.321 -0.731 -4.543 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.224 -2.774 -5.379 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.199 -1.798 -1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.512 -5.060 -4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.459 -4.078 -0.703 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.115 -5.711 -2.510 1.00 0.00 H new ATOM 185 N TYR A 15 -8.086 -0.096 -1.961 1.00 0.00 N ATOM 186 CA TYR A 15 -7.469 0.284 -0.681 1.00 0.00 C ATOM 187 C TYR A 15 -5.926 0.321 -0.788 1.00 0.00 C ATOM 188 O TYR A 15 -5.242 -0.585 -0.294 1.00 0.00 O ATOM 189 CB TYR A 15 -7.910 -0.688 0.428 1.00 0.00 C ATOM 190 CG TYR A 15 -7.745 -0.146 1.840 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.519 -0.209 2.501 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.819 0.427 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.375 0.282 3.785 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.680 0.921 3.793 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.457 0.846 4.426 1.00 0.00 C ATOM 196 OH TYR A 15 -7.317 1.336 5.704 1.00 0.00 O ATOM 0 H TYR A 15 -7.862 -1.043 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.807 1.289 -0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.957 -0.948 0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.336 -1.610 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.668 -0.649 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.779 0.488 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.419 0.224 4.284 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.526 1.364 4.298 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.433 1.747 5.802 1.00 0.00 H new ATOM 206 N PRO A 16 -5.346 1.364 -1.456 1.00 0.00 N ATOM 207 CA PRO A 16 -3.879 1.502 -1.608 1.00 0.00 C ATOM 208 C PRO A 16 -3.178 1.907 -0.298 1.00 0.00 C ATOM 209 O PRO A 16 -3.812 1.938 0.761 1.00 0.00 O ATOM 210 CB PRO A 16 -3.749 2.606 -2.672 1.00 0.00 C ATOM 211 CG PRO A 16 -4.987 3.425 -2.538 1.00 0.00 C ATOM 212 CD PRO A 16 -6.071 2.468 -2.135 1.00 0.00 C ATOM 0 HA PRO A 16 -3.402 0.562 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.857 3.210 -2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.664 2.181 -3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.859 4.207 -1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.232 3.920 -3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.792 2.941 -1.468 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.626 2.107 -3.001 1.00 0.00 H new ATOM 220 N CYS A 17 -1.868 2.213 -0.381 1.00 0.00 N ATOM 221 CA CYS A 17 -1.082 2.625 0.789 1.00 0.00 C ATOM 222 C CYS A 17 -1.498 4.030 1.272 1.00 0.00 C ATOM 223 O CYS A 17 -2.419 4.633 0.710 1.00 0.00 O ATOM 224 CB CYS A 17 0.415 2.605 0.451 1.00 0.00 C ATOM 225 SG CYS A 17 1.119 0.945 0.180 1.00 0.00 S ATOM 0 H CYS A 17 -1.335 2.181 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.277 1.918 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.578 3.204 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.962 3.088 1.261 1.00 0.00 H new ATOM 230 N CYS A 18 -0.816 4.542 2.312 1.00 0.00 N ATOM 231 CA CYS A 18 -1.114 5.864 2.868 1.00 0.00 C ATOM 232 C CYS A 18 -0.401 6.978 2.078 1.00 0.00 C ATOM 233 O CYS A 18 0.833 6.996 2.012 1.00 0.00 O ATOM 234 CB CYS A 18 -0.719 5.925 4.346 1.00 0.00 C ATOM 235 SG CYS A 18 -1.964 5.221 5.474 1.00 0.00 S ATOM 0 H CYS A 18 -0.053 4.055 2.782 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.189 6.026 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.222 5.393 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.540 6.964 4.621 1.00 0.00 H new ATOM 240 N PRO A 19 -1.173 7.922 1.456 1.00 0.00 N ATOM 241 CA PRO A 19 -0.598 9.030 0.673 1.00 0.00 C ATOM 242 C PRO A 19 -0.064 10.170 1.548 1.00 0.00 C ATOM 243 O PRO A 19 -0.479 10.322 2.701 1.00 0.00 O ATOM 244 CB PRO A 19 -1.779 9.505 -0.179 1.00 0.00 C ATOM 245 CG PRO A 19 -3.007 9.159 0.599 1.00 0.00 C ATOM 246 CD PRO A 19 -2.660 7.967 1.458 1.00 0.00 C ATOM 0 HA PRO A 19 0.267 8.709 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.722 10.578 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.781 9.014 -1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.323 10.000 1.216 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.835 8.925 -0.070 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.052 8.080 2.469 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.085 7.049 1.052 1.00 0.00 H new ATOM 254 N GLY A 20 0.857 10.959 0.983 1.00 0.00 N ATOM 255 CA GLY A 20 1.448 12.078 1.708 1.00 0.00 C ATOM 256 C GLY A 20 2.737 11.704 2.423 1.00 0.00 C ATOM 257 O GLY A 20 3.637 12.537 2.561 1.00 0.00 O ATOM 0 H GLY A 20 1.204 10.841 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.648 12.891 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.729 12.453 2.437 1.00 0.00 H new ATOM 261 N LEU A 21 2.819 10.443 2.878 1.00 0.00 N ATOM 262 CA LEU A 21 3.995 9.934 3.588 1.00 0.00 C ATOM 263 C LEU A 21 5.072 9.463 2.602 1.00 0.00 C ATOM 264 O LEU A 21 6.189 9.990 2.602 1.00 0.00 O ATOM 265 CB LEU A 21 3.595 8.779 4.529 1.00 0.00 C ATOM 266 CG LEU A 21 2.387 9.029 5.452 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.893 7.717 6.037 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.736 10.006 6.571 1.00 0.00 C ATOM 0 H LEU A 21 2.075 9.755 2.763 1.00 0.00 H new ATOM 0 HA LEU A 21 4.409 10.748 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.382 7.901 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.455 8.534 5.152 1.00 0.00 H new ATOM 0 HG LEU A 21 1.593 9.474 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.039 7.907 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.593 7.049 5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.692 7.252 6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.862 10.161 7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.550 9.598 7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.045 10.958 6.140 1.00 0.00 H new ATOM 280 N GLY A 22 4.722 8.472 1.769 1.00 0.00 N ATOM 281 CA GLY A 22 5.652 7.949 0.780 1.00 0.00 C ATOM 282 C GLY A 22 5.720 6.431 0.763 1.00 0.00 C ATOM 283 O GLY A 22 6.793 5.866 0.548 1.00 0.00 O ATOM 0 H GLY A 22 3.805 8.024 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.358 8.304 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.646 8.348 0.980 1.00 0.00 H new ATOM 287 N LEU A 23 4.574 5.771 0.984 1.00 0.00 N ATOM 288 CA LEU A 23 4.509 4.304 0.988 1.00 0.00 C ATOM 289 C LEU A 23 4.196 3.756 -0.405 1.00 0.00 C ATOM 290 O LEU A 23 3.606 4.449 -1.239 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.801 1.981 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.749 3.489 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.928 2.774 3.773 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.128 5.128 4.038 1.00 0.00 C ATOM 0 H LEU A 23 3.681 6.230 1.162 1.00 0.00 H new ATOM 0 HA LEU A 23 5.489 3.942 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.437 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.797 1.674 1.00 0.00 H new ATOM 0 HG LEU A 23 2.902 3.386 4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.146 2.770 4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.635 1.772 3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.817 3.081 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.374 5.048 5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.982 5.537 3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.270 5.788 3.914 1.00 0.00 H new ATOM 306 N THR A 24 4.602 2.504 -0.634 1.00 0.00 N ATOM 307 CA THR A 24 4.375 1.816 -1.906 1.00 0.00 C ATOM 308 C THR A 24 4.058 0.336 -1.662 1.00 0.00 C ATOM 309 O THR A 24 4.795 -0.346 -0.947 1.00 0.00 O ATOM 310 CB THR A 24 5.597 1.960 -2.870 1.00 0.00 C ATOM 311 OG1 THR A 24 5.350 1.260 -4.098 1.00 0.00 O ATOM 312 CG2 THR A 24 6.902 1.447 -2.247 1.00 0.00 C ATOM 0 H THR A 24 5.097 1.940 0.057 1.00 0.00 H new ATOM 0 HA THR A 24 3.519 2.289 -2.388 1.00 0.00 H new ATOM 0 HB THR A 24 5.718 3.026 -3.065 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.122 1.360 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.718 1.571 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.121 2.014 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.795 0.391 -1.997 1.00 0.00 H new ATOM 320 N CYS A 25 2.965 -0.149 -2.264 1.00 0.00 N ATOM 321 CA CYS A 25 2.552 -1.548 -2.115 1.00 0.00 C ATOM 322 C CYS A 25 3.277 -2.439 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.212 -2.202 -4.335 1.00 0.00 O ATOM 324 CB CYS A 25 1.038 -1.677 -2.280 1.00 0.00 C ATOM 325 SG CYS A 25 0.167 -2.164 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.351 0.408 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 25 2.823 -1.879 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.638 -0.724 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.829 -2.412 -3.057 1.00 0.00 H new ATOM 330 N ILE A 26 3.970 -3.460 -2.608 1.00 0.00 N ATOM 331 CA ILE A 26 4.737 -4.384 -3.445 1.00 0.00 C ATOM 332 C ILE A 26 4.285 -5.840 -3.223 1.00 0.00 C ATOM 333 O ILE A 26 4.369 -6.344 -2.100 1.00 0.00 O ATOM 334 CB ILE A 26 6.272 -4.249 -3.175 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.739 -2.765 -3.262 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.095 -5.139 -4.116 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.557 -2.085 -4.621 1.00 0.00 C ATOM 0 H ILE A 26 4.014 -3.666 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 26 4.545 -4.118 -4.484 1.00 0.00 H new ATOM 0 HB ILE A 26 6.448 -4.595 -2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.195 -2.189 -2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.794 -2.720 -2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.156 -5.017 -3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.812 -6.182 -3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.903 -4.851 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.915 -1.057 -4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.125 -2.626 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.501 -2.087 -4.890 1.00 0.00 H new ATOM 349 N PRO A 27 3.803 -6.541 -4.299 1.00 0.00 N ATOM 350 CA PRO A 27 3.685 -5.986 -5.672 1.00 0.00 C ATOM 351 C PRO A 27 2.534 -4.978 -5.820 1.00 0.00 C ATOM 352 O PRO A 27 2.622 -4.036 -6.614 1.00 0.00 O ATOM 353 CB PRO A 27 3.428 -7.225 -6.527 1.00 0.00 C ATOM 354 CG PRO A 27 2.780 -8.209 -5.614 1.00 0.00 C ATOM 355 CD PRO A 27 3.356 -7.955 -4.246 1.00 0.00 C ATOM 0 HA PRO A 27 4.575 -5.424 -5.957 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.783 -6.991 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.358 -7.621 -6.935 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.697 -8.082 -5.610 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.980 -9.231 -5.937 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.611 -8.109 -3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.186 -8.628 -4.032 1.00 0.00 H new ATOM 363 N GLY A 28 1.467 -5.196 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.310 -4.313 -5.070 1.00 0.00 C ATOM 365 C GLY A 28 -0.852 -4.847 -5.888 1.00 0.00 C ATOM 366 O GLY A 28 -1.994 -4.465 -5.637 1.00 0.00 O ATOM 0 H GLY A 28 1.386 -5.977 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.027 -4.141 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.612 -3.346 -5.473 1.00 0.00 H new ATOM 370 N ASN A 29 -0.565 -5.723 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.608 -6.305 -7.716 1.00 0.00 C ATOM 372 C ASN A 29 -1.743 -7.822 -7.469 1.00 0.00 C ATOM 373 O ASN A 29 -0.814 -8.575 -7.787 1.00 0.00 O ATOM 374 CB ASN A 29 -1.297 -6.043 -9.197 1.00 0.00 C ATOM 375 CG ASN A 29 -1.432 -4.582 -9.579 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.505 -4.129 -9.978 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.341 -3.835 -9.459 1.00 0.00 N ATOM 0 H ASN A 29 0.379 -6.043 -7.075 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.554 -5.827 -7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.283 -6.378 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.969 -6.638 -9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.372 -2.845 -9.702 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.528 -4.251 -9.124 1.00 0.00 H new ATOM 384 N PRO A 30 -2.889 -8.312 -6.881 1.00 0.00 N ATOM 385 CA PRO A 30 -4.047 -7.482 -6.444 1.00 0.00 C ATOM 386 C PRO A 30 -3.739 -6.604 -5.223 1.00 0.00 C ATOM 387 O PRO A 30 -4.376 -5.566 -5.021 1.00 0.00 O ATOM 388 CB PRO A 30 -5.117 -8.524 -6.094 1.00 0.00 C ATOM 389 CG PRO A 30 -4.366 -9.768 -5.762 1.00 0.00 C ATOM 390 CD PRO A 30 -3.133 -9.752 -6.622 1.00 0.00 C ATOM 0 HA PRO A 30 -4.345 -6.776 -7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.724 -8.195 -5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.796 -8.687 -6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.103 -9.794 -4.704 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.970 -10.653 -5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.287 -10.214 -6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.287 -10.303 -7.550 1.00 0.00 H new ATOM 398 N ASP A 31 -2.755 -7.038 -4.418 1.00 0.00 N ATOM 399 CA ASP A 31 -2.325 -6.303 -3.218 1.00 0.00 C ATOM 400 C ASP A 31 -0.863 -6.610 -2.888 1.00 0.00 C ATOM 401 O ASP A 31 -0.366 -7.699 -3.192 1.00 0.00 O ATOM 402 CB ASP A 31 -3.223 -6.620 -2.000 1.00 0.00 C ATOM 403 CG ASP A 31 -3.400 -8.111 -1.733 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.349 -8.705 -2.288 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.590 -8.677 -0.969 1.00 0.00 O ATOM 0 H ASP A 31 -2.238 -7.903 -4.580 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.422 -5.240 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.151 -1.114 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.203 -6.170 -2.157 1.00 0.00 H new ATOM 410 N GLY A 32 -0.191 -5.638 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.206 -5.798 -1.891 1.00 0.00 C ATOM 412 C GLY A 32 1.511 -5.210 -0.527 1.00 0.00 C ATOM 413 O GLY A 32 0.594 -4.861 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.595 -4.736 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.460 -6.858 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.837 -5.319 -2.639 1.00 0.00 H new ATOM 417 N THR A 33 2.803 -5.100 -0.207 1.00 0.00 N ATOM 418 CA THR A 33 3.245 -4.553 1.073 1.00 0.00 C ATOM 419 C THR A 33 3.641 -3.093 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.356 -2.713 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.428 -5.348 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.226 -5.914 0.610 1.00 0.00 O ATOM 423 CG2 THR A 33 3.931 -6.451 2.581 1.00 0.00 C ATOM 0 H THR A 33 3.564 -5.385 -0.823 1.00 0.00 H new ATOM 0 HA THR A 33 2.396 -4.637 1.751 1.00 0.00 H new ATOM 0 HB THR A 33 5.043 -4.658 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.874 -6.541 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.782 -6.999 2.984 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.361 -6.012 3.400 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.293 -7.133 2.020 1.00 0.00 H new ATOM 431 N CYS A 34 3.171 -2.286 1.905 1.00 0.00 N ATOM 432 CA CYS A 34 3.450 -0.850 1.933 1.00 0.00 C ATOM 433 C CYS A 34 4.839 -0.563 2.510 1.00 0.00 C ATOM 434 O CYS A 34 5.080 -0.723 3.714 1.00 0.00 O ATOM 435 CB CYS A 34 2.370 -0.119 2.739 1.00 0.00 C ATOM 436 SG CYS A 34 0.745 -0.041 1.916 1.00 0.00 S ATOM 0 H CYS A 34 2.590 -2.610 2.678 1.00 0.00 H new ATOM 0 HA CYS A 34 3.436 -0.482 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.253 -0.616 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.710 0.896 2.943 1.00 0.00 H new ATOM 441 N TYR A 35 5.746 -0.164 1.618 1.00 0.00 N ATOM 442 CA TYR A 35 7.123 0.162 1.983 1.00 0.00 C ATOM 443 C TYR A 35 7.390 1.648 1.800 1.00 0.00 C ATOM 444 O TYR A 35 6.828 2.279 0.902 1.00 0.00 O ATOM 445 CB TYR A 35 8.111 -0.650 1.138 1.00 0.00 C ATOM 446 CG TYR A 35 8.252 -2.090 1.579 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.956 -2.415 2.733 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.680 -3.124 0.847 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.087 -3.724 3.144 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.807 -4.438 1.254 1.00 0.00 C ATOM 451 CZ TYR A 35 8.511 -4.733 2.403 1.00 0.00 C ATOM 452 OH TYR A 35 8.638 -6.041 2.810 1.00 0.00 O ATOM 0 H TYR A 35 5.546 -0.058 0.623 1.00 0.00 H new ATOM 0 HA TYR A 35 7.262 -0.094 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.788 -0.629 0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.089 -0.170 1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.408 -1.628 3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.128 -2.897 -0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.639 -3.958 4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.357 -5.231 0.675 1.00 0.00 H new ATOM 0 HH TYR A 35 8.173 -6.627 2.177 1.00 0.00 H new ATOM 462 N TYR A 36 8.260 2.199 2.654 1.00 0.00 N ATOM 463 CA TYR A 36 8.609 3.623 2.599 1.00 0.00 C ATOM 464 C TYR A 36 9.613 3.905 1.483 1.00 0.00 C ATOM 465 O TYR A 36 10.645 3.236 1.380 1.00 0.00 O ATOM 466 CB TYR A 36 9.174 4.097 3.941 1.00 0.00 C ATOM 467 CG TYR A 36 8.184 4.881 4.781 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.835 6.187 4.446 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.604 4.319 5.911 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.938 6.905 5.213 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.705 5.032 6.682 1.00 0.00 C ATOM 472 CZ TYR A 36 6.376 6.323 6.329 1.00 0.00 C ATOM 473 OH TYR A 36 5.482 7.036 7.095 1.00 0.00 O ATOM 0 H TYR A 36 8.736 1.680 3.392 1.00 0.00 H new ATOM 0 HA TYR A 36 7.694 4.176 2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.511 3.230 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.051 4.718 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.273 6.646 3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.860 3.308 6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.678 7.917 4.940 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.262 4.579 7.557 1.00 0.00 H new ATOM 0 HH TYR A 36 5.178 6.482 7.844 1.00 0.00 H new ATOM 483 N LEU A 37 9.290 4.904 0.653 1.00 0.00 N ATOM 484 CA LEU A 37 10.137 5.298 -0.475 1.00 0.00 C ATOM 485 C LEU A 37 11.266 6.233 -0.029 1.00 0.00 C ATOM 486 O LEU A 37 10.962 7.326 0.498 1.00 0.00 O ATOM 487 CB LEU A 37 9.294 5.972 -1.570 1.00 0.00 C ATOM 488 CG LEU A 37 8.285 5.065 -2.287 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.102 5.880 -2.784 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.945 4.331 -3.449 1.00 0.00 C ATOM 491 OXT LEU A 37 12.445 5.862 -0.212 1.00 0.00 O ATOM 0 H LEU A 37 8.439 5.458 0.745 1.00 0.00 H new ATOM 0 HA LEU A 37 10.590 4.393 -0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.752 6.806 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.969 6.393 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 37 7.927 4.324 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.395 5.223 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.610 6.360 -1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.452 6.642 -3.480 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.210 3.694 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.334 5.056 -4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.763 3.717 -3.074 1.00 0.00 H new