USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 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 24:sc= 0.992 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00997 USER MOD Single : A 29 ASN : amide:sc= -2.81! C(o=-2.8!,f=-4.6!) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.921 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -56:sc= 0.7 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.779 5.655 2.631 1.00 0.00 N ATOM 23 CA CYS A 3 -4.633 4.763 2.452 1.00 0.00 C ATOM 24 C CYS A 3 -4.950 3.354 2.953 1.00 0.00 C ATOM 25 O CYS A 3 -5.822 3.175 3.809 1.00 0.00 O ATOM 26 CB CYS A 3 -3.408 5.323 3.183 1.00 0.00 C ATOM 27 SG CYS A 3 -3.622 5.489 4.986 1.00 0.00 S ATOM 0 HA CYS A 3 -4.413 4.702 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.555 4.673 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.166 6.301 2.766 1.00 0.00 H new ATOM 32 N ALA A 4 -4.232 2.361 2.412 1.00 0.00 N ATOM 33 CA ALA A 4 -4.426 0.960 2.790 1.00 0.00 C ATOM 34 C ALA A 4 -3.467 0.537 3.900 1.00 0.00 C ATOM 35 O ALA A 4 -2.371 1.092 4.027 1.00 0.00 O ATOM 36 CB ALA A 4 -4.242 0.059 1.577 1.00 0.00 C ATOM 0 H ALA A 4 -3.509 2.506 1.708 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.443 0.858 3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.389 -0.981 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.970 0.326 0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.235 0.185 1.179 1.00 0.00 H new ATOM 42 N PHE A 5 -3.896 -0.449 4.696 1.00 0.00 N ATOM 43 CA PHE A 5 -3.083 -0.973 5.796 1.00 0.00 C ATOM 44 C PHE A 5 -2.374 -2.272 5.382 1.00 0.00 C ATOM 45 O PHE A 5 -2.638 -2.818 4.307 1.00 0.00 O ATOM 46 CB PHE A 5 -3.937 -1.182 7.071 1.00 0.00 C ATOM 47 CG PHE A 5 -5.240 -1.923 6.873 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.261 -3.304 6.738 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.442 -1.233 6.833 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.454 -3.980 6.565 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.638 -1.904 6.663 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.644 -3.279 6.528 1.00 0.00 C ATOM 0 H PHE A 5 -4.805 -0.901 4.597 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.317 -0.234 6.030 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.338 -1.726 7.802 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.157 -0.206 7.503 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.334 -3.857 6.768 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.444 -0.158 6.936 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.456 -5.055 6.459 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.567 -1.354 6.636 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.578 -3.805 6.394 1.00 0.00 H new ATOM 62 N GLU A 6 -1.473 -2.757 6.252 1.00 0.00 N ATOM 63 CA GLU A 6 -0.691 -3.982 6.010 1.00 0.00 C ATOM 64 C GLU A 6 -1.582 -5.221 5.841 1.00 0.00 C ATOM 65 O GLU A 6 -2.466 -5.478 6.665 1.00 0.00 O ATOM 66 CB GLU A 6 0.287 -4.204 7.173 1.00 0.00 C ATOM 67 CG GLU A 6 1.523 -5.019 6.808 1.00 0.00 C ATOM 68 CD GLU A 6 2.411 -5.293 8.006 1.00 0.00 C ATOM 69 OE1 GLU A 6 3.077 -4.349 8.479 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.437 -6.451 8.473 1.00 0.00 O ATOM 0 H GLU A 6 -1.265 -2.310 7.145 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.145 -3.844 5.076 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.606 -3.234 7.554 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.239 -4.708 7.984 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.213 -5.966 6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.096 -4.485 6.050 1.00 0.00 H new ATOM 77 N GLY A 7 -1.331 -5.972 4.762 1.00 0.00 N ATOM 78 CA GLY A 7 -2.086 -7.191 4.493 1.00 0.00 C ATOM 79 C GLY A 7 -3.057 -7.084 3.326 1.00 0.00 C ATOM 80 O GLY A 7 -3.436 -8.110 2.753 1.00 0.00 O ATOM 0 H GLY A 7 -0.615 -5.755 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.385 -8.002 4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.643 -7.464 5.389 1.00 0.00 H new ATOM 84 N GLU A 8 -3.462 -5.858 2.970 1.00 0.00 N ATOM 85 CA GLU A 8 -4.409 -5.653 1.867 1.00 0.00 C ATOM 86 C GLU A 8 -3.712 -5.103 0.609 1.00 0.00 C ATOM 87 O GLU A 8 -2.503 -4.838 0.620 1.00 0.00 O ATOM 88 CB GLU A 8 -5.580 -4.741 2.312 1.00 0.00 C ATOM 89 CG GLU A 8 -5.188 -3.317 2.700 1.00 0.00 C ATOM 90 CD GLU A 8 -6.374 -2.374 2.717 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.690 -1.799 1.654 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.988 -2.211 3.790 1.00 0.00 O ATOM 0 H GLU A 8 -3.152 -5.000 3.426 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.822 -6.626 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.308 -4.692 1.502 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.079 -5.207 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.722 -3.327 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.442 -2.945 1.998 1.00 0.00 H new ATOM 99 N SER A 9 -4.499 -4.937 -0.467 1.00 0.00 N ATOM 100 CA SER A 9 -3.999 -4.427 -1.744 1.00 0.00 C ATOM 101 C SER A 9 -4.161 -2.910 -1.828 1.00 0.00 C ATOM 102 O SER A 9 -5.155 -2.355 -1.351 1.00 0.00 O ATOM 103 CB SER A 9 -4.738 -5.099 -2.906 1.00 0.00 C ATOM 104 OG SER A 9 -4.128 -4.797 -4.150 1.00 0.00 O ATOM 0 H SER A 9 -5.496 -5.153 -0.471 1.00 0.00 H new ATOM 0 HA SER A 9 -2.937 -4.662 -1.812 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.749 -6.179 -2.757 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.777 -4.769 -2.918 1.00 0.00 H new ATOM 0 HG SER A 9 -3.188 -4.560 -4.005 1.00 0.00 H new ATOM 110 N CYS A 10 -3.169 -2.256 -2.440 1.00 0.00 N ATOM 111 CA CYS A 10 -3.165 -0.802 -2.601 1.00 0.00 C ATOM 112 C CYS A 10 -2.818 -0.415 -4.037 1.00 0.00 C ATOM 113 O CYS A 10 -1.824 -0.892 -4.592 1.00 0.00 O ATOM 114 CB CYS A 10 -2.163 -0.169 -1.627 1.00 0.00 C ATOM 115 SG CYS A 10 -0.566 -1.046 -1.532 1.00 0.00 S ATOM 0 H CYS A 10 -2.350 -2.719 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.165 -0.429 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.982 0.863 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.609 -0.138 -0.633 1.00 0.00 H new ATOM 120 N ASN A 11 -3.653 0.448 -4.629 1.00 0.00 N ATOM 121 CA ASN A 11 -3.450 0.917 -6.002 1.00 0.00 C ATOM 122 C ASN A 11 -2.757 2.276 -6.020 1.00 0.00 C ATOM 123 O ASN A 11 -3.297 3.269 -5.521 1.00 0.00 O ATOM 124 CB ASN A 11 -4.784 0.991 -6.749 1.00 0.00 C ATOM 125 CG ASN A 11 -5.088 -0.279 -7.516 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.747 -1.186 -7.006 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.602 -0.351 -8.750 1.00 0.00 N ATOM 0 H ASN A 11 -4.479 0.836 -4.174 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.805 0.199 -6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.586 1.182 -6.036 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.764 1.834 -7.440 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.770 -1.183 -9.316 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.061 0.425 -9.131 1.00 0.00 H new ATOM 134 N VAL A 12 -1.568 2.312 -6.640 1.00 0.00 N ATOM 135 CA VAL A 12 -0.747 3.539 -6.735 1.00 0.00 C ATOM 136 C VAL A 12 -1.341 4.586 -7.708 1.00 0.00 C ATOM 137 O VAL A 12 -0.697 5.597 -8.012 1.00 0.00 O ATOM 138 CB VAL A 12 0.730 3.217 -7.142 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.419 2.380 -6.070 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.819 2.508 -8.498 1.00 0.00 C ATOM 0 H VAL A 12 -1.146 1.499 -7.089 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.753 3.974 -5.736 1.00 0.00 H new ATOM 0 HB VAL A 12 1.244 4.173 -7.235 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.444 2.169 -6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.427 2.929 -5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.880 1.442 -5.938 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.864 2.306 -8.735 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.269 1.568 -8.454 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.388 3.145 -9.270 1.00 0.00 H new ATOM 150 N GLN A 13 -2.571 4.337 -8.169 1.00 0.00 N ATOM 151 CA GLN A 13 -3.252 5.227 -9.102 1.00 0.00 C ATOM 152 C GLN A 13 -4.262 6.127 -8.376 1.00 0.00 C ATOM 153 O GLN A 13 -4.513 7.254 -8.812 1.00 0.00 O ATOM 154 CB GLN A 13 -3.959 4.388 -10.179 1.00 0.00 C ATOM 155 CG GLN A 13 -4.262 5.140 -11.469 1.00 0.00 C ATOM 156 CD GLN A 13 -4.694 4.218 -12.593 1.00 0.00 C ATOM 157 OE1 GLN A 13 -5.881 3.940 -12.762 1.00 0.00 O ATOM 158 NE2 GLN A 13 -3.729 3.738 -13.368 1.00 0.00 N ATOM 0 H GLN A 13 -3.116 3.516 -7.905 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.512 5.875 -9.571 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.337 3.524 -10.415 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.893 4.006 -9.768 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.047 5.872 -11.282 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.376 5.694 -11.779 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.758 3.995 -13.192 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.959 3.112 -14.140 1.00 0.00 H new ATOM 167 N PHE A 14 -4.835 5.621 -7.268 1.00 0.00 N ATOM 168 CA PHE A 14 -5.845 6.369 -6.495 1.00 0.00 C ATOM 169 C PHE A 14 -5.884 5.960 -5.016 1.00 0.00 C ATOM 170 O PHE A 14 -6.255 6.776 -4.166 1.00 0.00 O ATOM 171 CB PHE A 14 -7.250 6.181 -7.110 1.00 0.00 C ATOM 172 CG PHE A 14 -7.466 4.823 -7.724 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.923 3.762 -6.962 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.177 4.610 -9.062 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.086 2.511 -7.524 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.343 3.365 -9.630 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.796 2.314 -8.860 1.00 0.00 C ATOM 0 H PHE A 14 -4.617 4.700 -6.888 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.552 7.418 -6.544 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.000 6.343 -6.336 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.408 6.944 -7.872 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.154 3.914 -5.918 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.817 5.429 -9.667 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.440 1.688 -6.920 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.119 3.213 -10.675 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.924 1.337 -9.302 1.00 0.00 H new ATOM 187 N TYR A 15 -5.505 4.710 -4.710 1.00 0.00 N ATOM 188 CA TYR A 15 -5.533 4.220 -3.328 1.00 0.00 C ATOM 189 C TYR A 15 -4.127 3.796 -2.849 1.00 0.00 C ATOM 190 O TYR A 15 -3.764 2.618 -2.950 1.00 0.00 O ATOM 191 CB TYR A 15 -6.531 3.057 -3.203 1.00 0.00 C ATOM 192 CG TYR A 15 -7.119 2.897 -1.815 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.276 3.574 -1.449 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.518 2.069 -0.875 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.816 3.431 -0.185 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.053 1.921 0.391 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.202 2.603 0.730 1.00 0.00 C ATOM 198 OH TYR A 15 -8.737 2.458 1.990 1.00 0.00 O ATOM 0 H TYR A 15 -5.179 4.028 -5.395 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.861 5.035 -2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.342 3.209 -3.915 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.031 2.130 -3.484 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.761 4.222 -2.164 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.618 1.532 -1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.715 3.966 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.573 1.274 1.111 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.184 1.839 2.511 1.00 0.00 H new ATOM 208 N PRO A 16 -3.296 4.755 -2.337 1.00 0.00 N ATOM 209 CA PRO A 16 -1.940 4.441 -1.848 1.00 0.00 C ATOM 210 C PRO A 16 -1.946 3.789 -0.453 1.00 0.00 C ATOM 211 O PRO A 16 -3.004 3.659 0.169 1.00 0.00 O ATOM 212 CB PRO A 16 -1.255 5.815 -1.817 1.00 0.00 C ATOM 213 CG PRO A 16 -2.351 6.810 -1.621 1.00 0.00 C ATOM 214 CD PRO A 16 -3.598 6.209 -2.222 1.00 0.00 C ATOM 0 HA PRO A 16 -1.432 3.713 -2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.527 5.871 -1.008 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.716 6.004 -2.745 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.496 7.022 -0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.106 7.756 -2.105 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.468 6.384 -1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.819 6.646 -3.196 1.00 0.00 H new ATOM 222 N CYS A 17 -0.759 3.383 0.022 1.00 0.00 N ATOM 223 CA CYS A 17 -0.615 2.747 1.336 1.00 0.00 C ATOM 224 C CYS A 17 -0.429 3.799 2.437 1.00 0.00 C ATOM 225 O CYS A 17 -0.090 4.951 2.148 1.00 0.00 O ATOM 226 CB CYS A 17 0.569 1.775 1.321 1.00 0.00 C ATOM 227 SG CYS A 17 0.492 0.491 2.612 1.00 0.00 S ATOM 0 H CYS A 17 0.118 3.485 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.528 2.191 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.617 1.292 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.492 2.342 1.441 1.00 0.00 H new ATOM 232 N CYS A 18 -0.652 3.392 3.698 1.00 0.00 N ATOM 233 CA CYS A 18 -0.526 4.295 4.850 1.00 0.00 C ATOM 234 C CYS A 18 0.947 4.485 5.275 1.00 0.00 C ATOM 235 O CYS A 18 1.562 3.554 5.808 1.00 0.00 O ATOM 236 CB CYS A 18 -1.351 3.766 6.029 1.00 0.00 C ATOM 237 SG CYS A 18 -3.140 3.650 5.697 1.00 0.00 S ATOM 0 H CYS A 18 -0.921 2.439 3.944 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.910 5.269 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.979 2.779 6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.194 4.417 6.889 1.00 0.00 H new ATOM 242 N PRO A 19 1.544 5.695 5.026 1.00 0.00 N ATOM 243 CA PRO A 19 2.939 5.981 5.404 1.00 0.00 C ATOM 244 C PRO A 19 3.088 6.408 6.877 1.00 0.00 C ATOM 245 O PRO A 19 2.090 6.524 7.597 1.00 0.00 O ATOM 246 CB PRO A 19 3.317 7.122 4.451 1.00 0.00 C ATOM 247 CG PRO A 19 2.045 7.856 4.176 1.00 0.00 C ATOM 248 CD PRO A 19 0.919 6.859 4.334 1.00 0.00 C ATOM 0 HA PRO A 19 3.580 5.103 5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.059 7.780 4.903 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.753 6.735 3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.923 8.689 4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.051 8.275 3.170 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.100 7.276 4.920 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.506 6.571 3.367 1.00 0.00 H new ATOM 256 N GLY A 20 4.336 6.636 7.306 1.00 0.00 N ATOM 257 CA GLY A 20 4.603 7.047 8.679 1.00 0.00 C ATOM 258 C GLY A 20 5.087 5.905 9.554 1.00 0.00 C ATOM 259 O GLY A 20 5.986 6.091 10.379 1.00 0.00 O ATOM 0 H GLY A 20 5.167 6.542 6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.352 7.839 8.677 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.695 7.468 9.110 1.00 0.00 H new ATOM 263 N LEU A 21 4.486 4.722 9.370 1.00 0.00 N ATOM 264 CA LEU A 21 4.846 3.527 10.143 1.00 0.00 C ATOM 265 C LEU A 21 5.955 2.728 9.452 1.00 0.00 C ATOM 266 O LEU A 21 6.856 2.209 10.118 1.00 0.00 O ATOM 267 CB LEU A 21 3.614 2.635 10.356 1.00 0.00 C ATOM 268 CG LEU A 21 2.511 3.227 11.246 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.535 4.060 10.423 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.774 2.119 11.984 1.00 0.00 C ATOM 0 H LEU A 21 3.744 4.567 8.688 1.00 0.00 H new ATOM 0 HA LEU A 21 5.219 3.860 11.111 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.184 2.402 9.382 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.942 1.692 10.794 1.00 0.00 H new ATOM 0 HG LEU A 21 2.981 3.883 11.979 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.764 4.468 11.076 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.071 4.877 9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.071 3.431 9.663 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.996 2.554 12.610 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.321 1.440 11.262 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.477 1.568 12.609 1.00 0.00 H new ATOM 282 N GLY A 22 5.875 2.637 8.118 1.00 0.00 N ATOM 283 CA GLY A 22 6.869 1.905 7.346 1.00 0.00 C ATOM 284 C GLY A 22 6.251 0.828 6.477 1.00 0.00 C ATOM 285 O GLY A 22 6.654 -0.337 6.549 1.00 0.00 O ATOM 0 H GLY A 22 5.134 3.061 7.560 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.421 2.603 6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.589 1.450 8.026 1.00 0.00 H new ATOM 289 N LEU A 23 5.274 1.224 5.655 1.00 0.00 N ATOM 290 CA LEU A 23 4.586 0.294 4.757 1.00 0.00 C ATOM 291 C LEU A 23 4.814 0.675 3.298 1.00 0.00 C ATOM 292 O LEU A 23 4.975 1.856 2.976 1.00 0.00 O ATOM 293 CB LEU A 23 3.079 0.260 5.060 1.00 0.00 C ATOM 294 CG LEU A 23 2.684 -0.230 6.464 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.286 0.252 6.817 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.748 -1.751 6.554 1.00 0.00 C ATOM 0 H LEU A 23 4.942 2.186 5.594 1.00 0.00 H new ATOM 0 HA LEU A 23 5.002 -0.699 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.678 1.264 4.921 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.595 -0.381 4.324 1.00 0.00 H new ATOM 0 HG LEU A 23 3.396 0.185 7.177 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.020 -0.102 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.262 1.342 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.573 -0.138 6.091 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.464 -2.068 7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.063 -2.188 5.828 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.763 -2.086 6.342 1.00 0.00 H new ATOM 308 N THR A 24 4.823 -0.338 2.426 1.00 0.00 N ATOM 309 CA THR A 24 5.034 -0.133 0.990 1.00 0.00 C ATOM 310 C THR A 24 4.109 -1.032 0.157 1.00 0.00 C ATOM 311 O THR A 24 3.640 -2.068 0.640 1.00 0.00 O ATOM 312 CB THR A 24 6.527 -0.364 0.590 1.00 0.00 C ATOM 313 OG1 THR A 24 6.716 -0.091 -0.805 1.00 0.00 O ATOM 314 CG2 THR A 24 7.006 -1.787 0.897 1.00 0.00 C ATOM 0 H THR A 24 4.686 -1.313 2.692 1.00 0.00 H new ATOM 0 HA THR A 24 4.785 0.906 0.774 1.00 0.00 H new ATOM 0 HB THR A 24 7.122 0.323 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.655 -0.238 -1.043 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.049 -1.892 0.599 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.913 -1.980 1.966 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.397 -2.503 0.345 1.00 0.00 H new ATOM 322 N CYS A 25 3.860 -0.617 -1.091 1.00 0.00 N ATOM 323 CA CYS A 25 3.008 -1.363 -2.011 1.00 0.00 C ATOM 324 C CYS A 25 3.854 -2.196 -2.977 1.00 0.00 C ATOM 325 O CYS A 25 4.666 -1.648 -3.732 1.00 0.00 O ATOM 326 CB CYS A 25 2.115 -0.396 -2.791 1.00 0.00 C ATOM 327 SG CYS A 25 0.823 0.411 -1.789 1.00 0.00 S ATOM 0 H CYS A 25 4.244 0.242 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 25 2.381 -2.042 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.741 0.374 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.638 -0.939 -3.607 1.00 0.00 H new ATOM 332 N ILE A 26 3.665 -3.521 -2.938 1.00 0.00 N ATOM 333 CA ILE A 26 4.409 -4.441 -3.808 1.00 0.00 C ATOM 334 C ILE A 26 3.438 -5.406 -4.525 1.00 0.00 C ATOM 335 O ILE A 26 2.645 -6.074 -3.856 1.00 0.00 O ATOM 336 CB ILE A 26 5.483 -5.263 -3.021 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.379 -4.336 -2.177 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.352 -6.090 -3.978 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.866 -4.960 -0.883 1.00 0.00 C ATOM 0 H ILE A 26 3.003 -3.980 -2.313 1.00 0.00 H new ATOM 0 HA ILE A 26 4.932 -3.831 -4.544 1.00 0.00 H new ATOM 0 HB ILE A 26 4.951 -5.941 -2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.242 -4.040 -2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.826 -3.426 -1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.090 -6.652 -3.406 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.721 -6.783 -4.536 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.862 -5.424 -4.674 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.490 -4.245 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.010 -5.230 -0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.448 -5.854 -1.107 1.00 0.00 H new ATOM 351 N PRO A 27 3.487 -5.501 -5.896 1.00 0.00 N ATOM 352 CA PRO A 27 4.417 -4.729 -6.763 1.00 0.00 C ATOM 353 C PRO A 27 4.091 -3.225 -6.825 1.00 0.00 C ATOM 354 O PRO A 27 4.999 -2.390 -6.769 1.00 0.00 O ATOM 355 CB PRO A 27 4.240 -5.380 -8.143 1.00 0.00 C ATOM 356 CG PRO A 27 2.883 -5.997 -8.119 1.00 0.00 C ATOM 357 CD PRO A 27 2.647 -6.426 -6.698 1.00 0.00 C ATOM 0 HA PRO A 27 5.437 -4.765 -6.382 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.321 -4.640 -8.940 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.009 -6.130 -8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.125 -5.284 -8.442 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.830 -6.848 -8.797 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.594 -6.345 -6.427 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.937 -7.465 -6.542 1.00 0.00 H new ATOM 365 N GLY A 28 2.792 -2.898 -6.941 1.00 0.00 N ATOM 366 CA GLY A 28 2.355 -1.506 -7.005 1.00 0.00 C ATOM 367 C GLY A 28 2.474 -0.902 -8.396 1.00 0.00 C ATOM 368 O GLY A 28 2.866 0.260 -8.534 1.00 0.00 O ATOM 0 H GLY A 28 2.035 -3.580 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.318 -1.442 -6.676 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.947 -0.914 -6.307 1.00 0.00 H new ATOM 372 N ASN A 29 2.147 -1.698 -9.426 1.00 0.00 N ATOM 373 CA ASN A 29 2.213 -1.243 -10.822 1.00 0.00 C ATOM 374 C ASN A 29 1.125 -1.921 -11.689 1.00 0.00 C ATOM 375 O ASN A 29 1.417 -2.881 -12.413 1.00 0.00 O ATOM 376 CB ASN A 29 3.623 -1.465 -11.422 1.00 0.00 C ATOM 377 CG ASN A 29 4.200 -2.850 -11.152 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.826 -3.083 -10.118 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.996 -3.771 -12.087 1.00 0.00 N ATOM 0 H ASN A 29 1.833 -2.662 -9.317 1.00 0.00 H new ATOM 0 HA ASN A 29 2.017 -0.171 -10.825 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.578 -1.305 -12.499 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.302 -0.714 -11.017 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.364 -4.714 -11.963 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.471 -3.535 -12.929 1.00 0.00 H new ATOM 386 N PRO A 30 -0.159 -1.453 -11.615 1.00 0.00 N ATOM 387 CA PRO A 30 -0.595 -0.337 -10.754 1.00 0.00 C ATOM 388 C PRO A 30 -0.997 -0.781 -9.337 1.00 0.00 C ATOM 389 O PRO A 30 -0.913 0.002 -8.385 1.00 0.00 O ATOM 390 CB PRO A 30 -1.804 0.219 -11.511 1.00 0.00 C ATOM 391 CG PRO A 30 -2.368 -0.926 -12.303 1.00 0.00 C ATOM 392 CD PRO A 30 -1.289 -1.984 -12.414 1.00 0.00 C ATOM 0 HA PRO A 30 0.205 0.385 -10.588 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.547 0.617 -10.819 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.509 1.038 -12.167 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.253 -1.332 -11.812 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.678 -0.591 -13.293 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.633 -2.943 -12.026 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.999 -2.146 -13.452 1.00 0.00 H new ATOM 400 N ASP A 31 -1.439 -2.042 -9.220 1.00 0.00 N ATOM 401 CA ASP A 31 -1.869 -2.614 -7.938 1.00 0.00 C ATOM 402 C ASP A 31 -0.692 -3.214 -7.162 1.00 0.00 C ATOM 403 O ASP A 31 0.263 -3.722 -7.759 1.00 0.00 O ATOM 404 CB ASP A 31 -2.971 -3.674 -8.152 1.00 0.00 C ATOM 405 CG ASP A 31 -2.609 -4.742 -9.179 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.903 -4.538 -10.375 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.034 -5.777 -8.781 1.00 0.00 O ATOM 0 H ASP A 31 -1.508 -2.689 -10.006 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.280 -1.800 -7.341 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.186 -4.158 -7.199 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.886 -3.174 -8.469 1.00 0.00 H new ATOM 412 N GLY A 32 -0.779 -3.138 -5.831 1.00 0.00 N ATOM 413 CA GLY A 32 0.266 -3.671 -4.970 1.00 0.00 C ATOM 414 C GLY A 32 -0.267 -4.162 -3.637 1.00 0.00 C ATOM 415 O GLY A 32 -1.480 -4.170 -3.410 1.00 0.00 O ATOM 0 H GLY A 32 -1.561 -2.713 -5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.768 -4.493 -5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.016 -2.899 -4.795 1.00 0.00 H new ATOM 419 N THR A 33 0.650 -4.583 -2.764 1.00 0.00 N ATOM 420 CA THR A 33 0.299 -5.076 -1.433 1.00 0.00 C ATOM 421 C THR A 33 1.050 -4.278 -0.370 1.00 0.00 C ATOM 422 O THR A 33 2.210 -3.907 -0.572 1.00 0.00 O ATOM 423 CB THR A 33 0.623 -6.583 -1.273 1.00 0.00 C ATOM 424 OG1 THR A 33 0.469 -7.261 -2.528 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.288 -7.242 -0.239 1.00 0.00 C ATOM 0 H THR A 33 1.651 -4.592 -2.959 1.00 0.00 H new ATOM 0 HA THR A 33 -0.776 -4.947 -1.306 1.00 0.00 H new ATOM 0 HB THR A 33 1.656 -6.660 -0.932 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.195 -7.000 -3.132 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.034 -8.298 -0.151 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.154 -6.755 0.727 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.327 -7.143 -0.554 1.00 0.00 H new ATOM 433 N CYS A 34 0.381 -4.024 0.761 1.00 0.00 N ATOM 434 CA CYS A 34 0.978 -3.261 1.861 1.00 0.00 C ATOM 435 C CYS A 34 1.761 -4.164 2.820 1.00 0.00 C ATOM 436 O CYS A 34 1.183 -5.002 3.524 1.00 0.00 O ATOM 437 CB CYS A 34 -0.103 -2.484 2.620 1.00 0.00 C ATOM 438 SG CYS A 34 -0.654 -0.965 1.779 1.00 0.00 S ATOM 0 H CYS A 34 -0.574 -4.336 0.937 1.00 0.00 H new ATOM 0 HA CYS A 34 1.684 -2.554 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.964 -3.135 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.278 -2.222 3.607 1.00 0.00 H new ATOM 443 N TYR A 35 3.087 -3.982 2.817 1.00 0.00 N ATOM 444 CA TYR A 35 3.995 -4.746 3.676 1.00 0.00 C ATOM 445 C TYR A 35 4.873 -3.805 4.503 1.00 0.00 C ATOM 446 O TYR A 35 5.041 -2.633 4.151 1.00 0.00 O ATOM 447 CB TYR A 35 4.880 -5.678 2.834 1.00 0.00 C ATOM 448 CG TYR A 35 4.198 -6.955 2.377 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.900 -7.974 3.280 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.861 -7.148 1.041 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.287 -9.140 2.864 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.249 -8.314 0.621 1.00 0.00 C ATOM 453 CZ TYR A 35 2.964 -9.305 1.535 1.00 0.00 C ATOM 454 OH TYR A 35 2.355 -10.466 1.118 1.00 0.00 O ATOM 0 H TYR A 35 3.558 -3.302 2.220 1.00 0.00 H new ATOM 0 HA TYR A 35 3.391 -5.350 4.353 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.227 -5.133 1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.764 -5.942 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.153 -7.850 4.323 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.081 -6.374 0.320 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.062 -9.919 3.578 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.995 -8.448 -0.420 1.00 0.00 H new ATOM 0 HH TYR A 35 2.194 -10.422 0.152 1.00 0.00 H new ATOM 464 N TYR A 36 5.433 -4.330 5.602 1.00 0.00 N ATOM 465 CA TYR A 36 6.295 -3.548 6.491 1.00 0.00 C ATOM 466 C TYR A 36 7.769 -3.717 6.112 1.00 0.00 C ATOM 467 O TYR A 36 8.227 -4.836 5.860 1.00 0.00 O ATOM 468 CB TYR A 36 6.072 -3.972 7.948 1.00 0.00 C ATOM 469 CG TYR A 36 6.465 -2.921 8.967 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.558 -1.954 9.382 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.743 -2.900 9.513 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.913 -0.995 10.311 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.105 -1.944 10.443 1.00 0.00 C ATOM 474 CZ TYR A 36 7.187 -0.995 10.839 1.00 0.00 C ATOM 475 OH TYR A 36 7.544 -0.041 11.764 1.00 0.00 O ATOM 0 H TYR A 36 5.302 -5.298 5.895 1.00 0.00 H new ATOM 0 HA TYR A 36 6.034 -2.495 6.382 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.020 -4.220 8.086 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.642 -4.881 8.142 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.559 -1.952 8.972 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.465 -3.643 9.206 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.197 -0.249 10.622 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.102 -1.940 10.858 1.00 0.00 H new ATOM 0 HH TYR A 36 7.384 0.851 11.392 1.00 0.00 H new ATOM 485 N LEU A 37 8.494 -2.594 6.077 1.00 0.00 N ATOM 486 CA LEU A 37 9.918 -2.592 5.737 1.00 0.00 C ATOM 487 C LEU A 37 10.779 -2.518 6.998 1.00 0.00 C ATOM 488 O LEU A 37 10.651 -1.527 7.750 1.00 0.00 O ATOM 489 CB LEU A 37 10.246 -1.420 4.798 1.00 0.00 C ATOM 490 CG LEU A 37 9.754 -1.569 3.353 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.536 -0.200 2.728 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.745 -2.376 2.520 1.00 0.00 C ATOM 493 OXT LEU A 37 11.575 -3.454 7.223 1.00 0.00 O ATOM 0 H LEU A 37 8.114 -1.670 6.282 1.00 0.00 H new ATOM 0 HA LEU A 37 10.144 -3.526 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.815 -0.511 5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.327 -1.283 4.782 1.00 0.00 H new ATOM 0 HG LEU A 37 8.806 -2.106 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.187 -0.320 1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.790 0.348 3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.475 0.354 2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.373 -2.467 1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.710 -1.869 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.861 -3.369 2.954 1.00 0.00 H new