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= -3.56! C(o=-3.6!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.901 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=-0.073) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.265 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 -8.677 3.964 2.427 1.00 0.00 N ATOM 16 CA GLY A 2 -7.566 3.784 1.502 1.00 0.00 C ATOM 17 C GLY A 2 -6.244 4.260 2.074 1.00 0.00 C ATOM 18 O GLY A 2 -5.518 5.014 1.419 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.485 2.729 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.775 4.327 0.580 1.00 0.00 H new ATOM 22 N CYS A 3 -5.938 3.814 3.298 1.00 0.00 N ATOM 23 CA CYS A 3 -4.697 4.184 3.982 1.00 0.00 C ATOM 24 C CYS A 3 -4.101 2.974 4.700 1.00 0.00 C ATOM 25 O CYS A 3 -4.694 2.445 5.647 1.00 0.00 O ATOM 26 CB CYS A 3 -4.956 5.318 4.986 1.00 0.00 C ATOM 27 SG CYS A 3 -3.543 6.445 5.238 1.00 0.00 S ATOM 0 H CYS A 3 -6.540 3.191 3.837 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.984 4.533 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.812 5.900 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.231 4.880 5.946 1.00 0.00 H new ATOM 32 N ALA A 4 -2.931 2.535 4.227 1.00 0.00 N ATOM 33 CA ALA A 4 -2.235 1.396 4.818 1.00 0.00 C ATOM 34 C ALA A 4 -0.884 1.820 5.390 1.00 0.00 C ATOM 35 O ALA A 4 -0.242 2.736 4.866 1.00 0.00 O ATOM 36 CB ALA A 4 -2.052 0.291 3.788 1.00 0.00 C ATOM 0 H ALA A 4 -2.447 2.955 3.433 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.846 1.013 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.531 -0.550 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.028 -0.037 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.466 0.668 2.950 1.00 0.00 H new ATOM 42 N PHE A 5 -0.463 1.148 6.467 1.00 0.00 N ATOM 43 CA PHE A 5 0.814 1.443 7.130 1.00 0.00 C ATOM 44 C PHE A 5 1.940 0.559 6.575 1.00 0.00 C ATOM 45 O PHE A 5 1.682 -0.356 5.786 1.00 0.00 O ATOM 46 CB PHE A 5 0.676 1.243 8.648 1.00 0.00 C ATOM 47 CG PHE A 5 -0.190 2.273 9.321 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.360 3.445 9.814 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.554 2.067 9.459 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.433 4.392 10.433 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.351 3.011 10.078 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.791 4.175 10.565 1.00 0.00 C ATOM 0 H PHE A 5 -0.991 0.391 6.901 1.00 0.00 H new ATOM 0 HA PHE A 5 1.073 2.483 6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.261 0.253 8.838 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.668 1.265 9.099 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.421 3.620 9.713 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.998 1.159 9.079 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.008 5.301 10.813 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.412 2.838 10.181 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.413 4.914 11.048 1.00 0.00 H new ATOM 62 N GLU A 6 3.191 0.838 6.995 1.00 0.00 N ATOM 63 CA GLU A 6 4.365 0.072 6.544 1.00 0.00 C ATOM 64 C GLU A 6 4.302 -1.374 7.047 1.00 0.00 C ATOM 65 O GLU A 6 3.953 -1.626 8.203 1.00 0.00 O ATOM 66 CB GLU A 6 5.662 0.743 7.023 1.00 0.00 C ATOM 67 CG GLU A 6 6.917 0.292 6.277 1.00 0.00 C ATOM 68 CD GLU A 6 8.194 0.786 6.926 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.525 0.302 8.030 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.866 1.654 6.332 1.00 0.00 O ATOM 0 H GLU A 6 3.412 1.590 7.647 1.00 0.00 H new ATOM 0 HA GLU A 6 4.359 0.057 5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.559 1.823 6.917 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.792 0.538 8.086 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.936 -0.797 6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.873 0.654 5.250 1.00 0.00 H new ATOM 77 N GLY A 7 4.647 -2.304 6.153 1.00 0.00 N ATOM 78 CA GLY A 7 4.623 -3.728 6.480 1.00 0.00 C ATOM 79 C GLY A 7 3.241 -4.353 6.322 1.00 0.00 C ATOM 80 O GLY A 7 3.087 -5.569 6.467 1.00 0.00 O ATOM 0 H GLY A 7 4.945 -2.095 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.329 -4.254 5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.962 -3.865 7.507 1.00 0.00 H new ATOM 84 N GLU A 8 2.241 -3.510 6.022 1.00 0.00 N ATOM 85 CA GLU A 8 0.859 -3.957 5.840 1.00 0.00 C ATOM 86 C GLU A 8 0.569 -4.235 4.361 1.00 0.00 C ATOM 87 O GLU A 8 1.248 -3.700 3.477 1.00 0.00 O ATOM 88 CB GLU A 8 -0.109 -2.894 6.385 1.00 0.00 C ATOM 89 CG GLU A 8 -1.462 -3.445 6.813 1.00 0.00 C ATOM 90 CD GLU A 8 -2.369 -2.379 7.394 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.125 -1.755 6.620 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.324 -2.168 8.624 1.00 0.00 O ATOM 0 H GLU A 8 2.370 -2.506 5.900 1.00 0.00 H new ATOM 0 HA GLU A 8 0.716 -4.885 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.355 -2.398 7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.264 -2.133 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.951 -3.904 5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.312 -4.232 7.552 1.00 0.00 H new ATOM 99 N SER A 9 -0.443 -5.072 4.110 1.00 0.00 N ATOM 100 CA SER A 9 -0.835 -5.434 2.750 1.00 0.00 C ATOM 101 C SER A 9 -2.002 -4.574 2.264 1.00 0.00 C ATOM 102 O SER A 9 -3.102 -4.624 2.828 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.919 2.681 1.00 0.00 C ATOM 104 OG SER A 9 -0.110 -7.735 3.059 1.00 0.00 O ATOM 0 H SER A 9 -1.006 -5.512 4.838 1.00 0.00 H new ATOM 0 HA SER A 9 0.016 -5.250 2.094 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.053 -7.117 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.519 -7.172 1.668 1.00 0.00 H new ATOM 0 HG SER A 9 -0.372 -8.678 3.008 1.00 0.00 H new ATOM 110 N CYS A 10 -1.743 -3.777 1.221 1.00 0.00 N ATOM 111 CA CYS A 10 -2.761 -2.903 0.637 1.00 0.00 C ATOM 112 C CYS A 10 -3.010 -3.268 -0.826 1.00 0.00 C ATOM 113 O CYS A 10 -2.124 -3.805 -1.499 1.00 0.00 O ATOM 114 CB CYS A 10 -2.345 -1.426 0.766 1.00 0.00 C ATOM 115 SG CYS A 10 -1.305 -0.789 -0.592 1.00 0.00 S ATOM 0 H CYS A 10 -0.833 -3.721 0.764 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.691 -3.046 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.246 -0.816 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.807 -1.298 1.705 1.00 0.00 H new ATOM 120 N ASN A 11 -4.215 -2.962 -1.309 1.00 0.00 N ATOM 121 CA ASN A 11 -4.602 -3.241 -2.691 1.00 0.00 C ATOM 122 C ASN A 11 -4.502 -1.974 -3.519 1.00 0.00 C ATOM 123 O ASN A 11 -4.900 -0.904 -3.069 1.00 0.00 O ATOM 124 CB ASN A 11 -6.031 -3.790 -2.763 1.00 0.00 C ATOM 125 CG ASN A 11 -6.260 -4.968 -1.832 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.239 -6.124 -2.254 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.466 -4.672 -0.554 1.00 0.00 N ATOM 0 H ASN A 11 -4.947 -2.516 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.923 -3.995 -3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.733 -2.995 -2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.246 -4.096 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.616 -5.419 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.475 -3.698 -0.251 1.00 0.00 H new ATOM 134 N VAL A 12 -3.982 -2.098 -4.735 1.00 0.00 N ATOM 135 CA VAL A 12 -3.825 -0.935 -5.618 1.00 0.00 C ATOM 136 C VAL A 12 -5.059 -0.759 -6.522 1.00 0.00 C ATOM 137 O VAL A 12 -4.997 -0.085 -7.559 1.00 0.00 O ATOM 138 CB VAL A 12 -2.526 -1.020 -6.479 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.289 -1.073 -5.586 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.552 -2.214 -7.434 1.00 0.00 C ATOM 0 H VAL A 12 -3.663 -2.981 -5.134 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.734 -0.059 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.480 -0.116 -7.087 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.395 -1.132 -6.206 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.245 -0.174 -4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.342 -1.951 -4.942 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.630 -2.236 -8.014 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.642 -3.137 -6.861 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.403 -2.122 -8.109 1.00 0.00 H new ATOM 150 N GLU A 13 -6.178 -1.354 -6.099 1.00 0.00 N ATOM 151 CA GLU A 13 -7.419 -1.310 -6.862 1.00 0.00 C ATOM 152 C GLU A 13 -8.500 -0.497 -6.144 1.00 0.00 C ATOM 153 O GLU A 13 -9.357 0.107 -6.796 1.00 0.00 O ATOM 154 CB GLU A 13 -7.928 -2.742 -7.094 1.00 0.00 C ATOM 155 CG GLU A 13 -6.978 -3.651 -7.873 1.00 0.00 C ATOM 156 CD GLU A 13 -7.055 -3.440 -9.375 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.872 -4.122 -10.029 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.300 -2.592 -9.895 1.00 0.00 O ATOM 0 H GLU A 13 -6.245 -1.875 -5.224 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.209 -0.823 -7.814 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.131 -3.200 -6.126 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.877 -2.691 -7.628 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.956 -3.472 -7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.211 -4.691 -7.645 1.00 0.00 H new ATOM 165 N PHE A 14 -8.451 -0.484 -4.800 1.00 0.00 N ATOM 166 CA PHE A 14 -9.453 0.224 -3.982 1.00 0.00 C ATOM 167 C PHE A 14 -8.863 0.752 -2.665 1.00 0.00 C ATOM 168 O PHE A 14 -9.118 1.901 -2.291 1.00 0.00 O ATOM 169 CB PHE A 14 -10.653 -0.706 -3.689 1.00 0.00 C ATOM 170 CG PHE A 14 -10.255 -2.120 -3.355 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.056 -3.050 -4.364 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.040 -2.502 -2.045 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.654 -4.333 -4.068 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.629 -3.783 -1.743 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.437 -4.698 -2.758 1.00 0.00 C ATOM 0 H PHE A 14 -7.728 -0.956 -4.257 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.789 1.087 -4.557 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.227 -0.294 -2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.312 -0.719 -4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.218 -2.765 -5.393 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.196 -1.789 -1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.509 -5.051 -4.861 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.458 -4.069 -0.716 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.116 -5.702 -2.525 1.00 0.00 H new ATOM 185 N TYR A 15 -8.078 -0.088 -1.974 1.00 0.00 N ATOM 186 CA TYR A 15 -7.462 0.290 -0.692 1.00 0.00 C ATOM 187 C TYR A 15 -5.918 0.323 -0.798 1.00 0.00 C ATOM 188 O TYR A 15 -5.238 -0.585 -0.302 1.00 0.00 O ATOM 189 CB TYR A 15 -7.907 -0.680 0.416 1.00 0.00 C ATOM 190 CG TYR A 15 -7.745 -0.139 1.827 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.213 2.495 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.817 0.445 2.490 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.380 0.279 3.778 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.680 0.939 3.774 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.460 0.854 4.412 1.00 0.00 C ATOM 196 OH TYR A 15 -7.322 1.344 5.690 1.00 0.00 O ATOM 0 H TYR A 15 -7.854 -1.035 -2.281 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.798 1.295 -0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.954 -0.938 0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.334 -1.603 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.674 -0.662 2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.774 0.514 1.994 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.427 0.213 4.281 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.524 1.389 4.275 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.437 1.752 5.790 1.00 0.00 H new ATOM 206 N PRO A 16 -5.336 1.364 -1.466 1.00 0.00 N ATOM 207 CA PRO A 16 -3.869 1.498 -1.618 1.00 0.00 C ATOM 208 C PRO A 16 -3.165 1.903 -0.308 1.00 0.00 C ATOM 209 O PRO A 16 -3.799 1.934 0.752 1.00 0.00 O ATOM 210 CB PRO A 16 -3.735 2.600 -2.683 1.00 0.00 C ATOM 211 CG PRO A 16 -4.971 3.423 -2.550 1.00 0.00 C ATOM 212 CD PRO A 16 -6.057 2.470 -2.146 1.00 0.00 C ATOM 0 HA PRO A 16 -3.395 0.556 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.841 3.202 -2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.651 2.174 -3.683 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.841 4.206 -1.803 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.215 3.917 -3.491 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.777 2.945 -1.480 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.613 2.110 -3.011 1.00 0.00 H new ATOM 220 N CYS A 17 -1.857 2.210 -0.393 1.00 0.00 N ATOM 221 CA CYS A 17 -1.068 2.622 0.776 1.00 0.00 C ATOM 222 C CYS A 17 -1.485 4.026 1.260 1.00 0.00 C ATOM 223 O CYS A 17 -2.404 4.630 0.699 1.00 0.00 O ATOM 224 CB CYS A 17 0.428 2.603 0.434 1.00 0.00 C ATOM 225 SG CYS A 17 1.132 0.941 0.170 1.00 0.00 S ATOM 0 H CYS A 17 -1.326 2.179 -1.263 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.260 1.915 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.588 3.197 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.977 3.091 1.240 1.00 0.00 H new ATOM 230 N CYS A 18 -0.803 4.537 2.301 1.00 0.00 N ATOM 231 CA CYS A 18 -1.100 5.858 2.858 1.00 0.00 C ATOM 232 C CYS A 18 -0.392 6.973 2.066 1.00 0.00 C ATOM 233 O CYS A 18 0.841 6.995 1.998 1.00 0.00 O ATOM 234 CB CYS A 18 -0.701 5.919 4.335 1.00 0.00 C ATOM 235 SG CYS A 18 -1.943 5.215 5.466 1.00 0.00 S ATOM 0 H CYS A 18 -0.041 4.049 2.771 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.175 6.019 2.777 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.241 5.387 4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.522 6.958 4.610 1.00 0.00 H new ATOM 240 N PRO A 19 -1.168 7.915 1.445 1.00 0.00 N ATOM 241 CA PRO A 19 -0.598 9.023 0.660 1.00 0.00 C ATOM 242 C PRO A 19 -0.065 10.166 1.533 1.00 0.00 C ATOM 243 O PRO A 19 -0.486 10.324 2.683 1.00 0.00 O ATOM 244 CB PRO A 19 -1.783 9.494 -0.190 1.00 0.00 C ATOM 245 CG PRO A 19 -3.008 9.144 0.590 1.00 0.00 C ATOM 246 CD PRO A 19 -2.656 7.955 1.450 1.00 0.00 C ATOM 0 HA PRO A 19 0.266 8.704 0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.730 10.567 -0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.786 9.003 -1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.327 9.985 1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.836 8.906 -0.078 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.046 8.068 2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.079 7.035 1.046 1.00 0.00 H new ATOM 254 N GLY A 20 0.858 10.952 0.968 1.00 0.00 N ATOM 255 CA GLY A 20 1.448 12.072 1.691 1.00 0.00 C ATOM 256 C GLY A 20 2.737 11.701 2.406 1.00 0.00 C ATOM 257 O GLY A 20 3.635 12.537 2.542 1.00 0.00 O ATOM 0 H GLY A 20 1.208 10.830 0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.647 12.885 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.729 12.447 2.420 1.00 0.00 H new ATOM 261 N LEU A 21 2.822 10.442 2.862 1.00 0.00 N ATOM 262 CA LEU A 21 3.999 9.936 3.573 1.00 0.00 C ATOM 263 C LEU A 21 5.077 9.466 2.587 1.00 0.00 C ATOM 264 O LEU A 21 6.193 9.995 2.586 1.00 0.00 O ATOM 265 CB LEU A 21 3.601 8.781 4.516 1.00 0.00 C ATOM 266 CG LEU A 21 2.395 9.033 5.439 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.905 7.721 6.030 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.742 10.014 6.554 1.00 0.00 C ATOM 0 H LEU A 21 2.080 9.752 2.748 1.00 0.00 H new ATOM 0 HA LEU A 21 4.411 10.752 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.387 7.902 3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.462 8.536 5.138 1.00 0.00 H new ATOM 0 HG LEU A 21 1.600 9.476 4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.052 7.911 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.605 7.049 5.226 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.706 7.260 6.607 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.868 10.169 7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.557 9.610 7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.049 10.965 6.119 1.00 0.00 H new ATOM 280 N GLY A 22 4.729 8.472 1.758 1.00 0.00 N ATOM 281 CA GLY A 22 5.661 7.948 0.769 1.00 0.00 C ATOM 282 C GLY A 22 5.729 6.430 0.754 1.00 0.00 C ATOM 283 O GLY A 22 6.802 5.866 0.542 1.00 0.00 O ATOM 0 H GLY A 22 3.814 8.022 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.368 8.302 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.655 8.348 0.969 1.00 0.00 H new ATOM 287 N LEU A 23 4.583 5.771 0.974 1.00 0.00 N ATOM 288 CA LEU A 23 4.518 4.304 0.979 1.00 0.00 C ATOM 289 C LEU A 23 4.206 3.755 -0.414 1.00 0.00 C ATOM 290 O LEU A 23 3.619 4.447 -1.251 1.00 0.00 O ATOM 291 CB LEU A 23 3.440 3.802 1.971 1.00 0.00 C ATOM 292 CG LEU A 23 3.797 3.751 3.480 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.931 2.774 3.765 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.135 5.130 4.026 1.00 0.00 C ATOM 0 H LEU A 23 3.690 6.230 1.151 1.00 0.00 H new ATOM 0 HA LEU A 23 5.497 3.942 1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.562 4.438 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.147 2.798 1.664 1.00 0.00 H new ATOM 0 HG LEU A 23 2.907 3.391 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.148 2.770 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.636 1.773 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.821 3.079 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.379 5.052 5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.990 5.536 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.278 5.792 3.899 1.00 0.00 H new ATOM 306 N THR A 24 4.611 2.501 -0.639 1.00 0.00 N ATOM 307 CA THR A 24 4.386 1.811 -1.912 1.00 0.00 C ATOM 308 C THR A 24 4.067 0.331 -1.666 1.00 0.00 C ATOM 309 O THR A 24 4.801 -0.349 -0.947 1.00 0.00 O ATOM 310 CB THR A 24 5.610 1.952 -2.874 1.00 0.00 C ATOM 311 OG1 THR A 24 5.364 1.250 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.913 1.439 -2.247 1.00 0.00 C ATOM 0 H THR A 24 5.103 1.937 0.055 1.00 0.00 H new ATOM 0 HA THR A 24 3.532 2.284 -2.397 1.00 0.00 H new ATOM 0 HB THR A 24 5.733 3.017 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.137 1.348 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.731 1.560 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.130 2.008 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.805 0.384 -1.995 1.00 0.00 H new ATOM 320 N CYS A 25 2.975 -0.155 -2.270 1.00 0.00 N ATOM 321 CA CYS A 25 2.561 -1.553 -2.119 1.00 0.00 C ATOM 322 C CYS A 25 3.287 -2.446 -3.126 1.00 0.00 C ATOM 323 O CYS A 25 3.224 -2.211 -4.337 1.00 0.00 O ATOM 324 CB CYS A 25 1.047 -1.682 -2.285 1.00 0.00 C ATOM 325 SG CYS A 25 0.175 -2.167 -0.761 1.00 0.00 S ATOM 0 H CYS A 25 2.363 0.401 -2.868 1.00 0.00 H new ATOM 0 HA CYS A 25 2.830 -1.882 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.647 -0.730 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.838 -2.418 -3.061 1.00 0.00 H new ATOM 330 N ILE A 26 3.978 -3.467 -2.607 1.00 0.00 N ATOM 331 CA ILE A 26 4.745 -4.394 -3.442 1.00 0.00 C ATOM 332 C ILE A 26 4.291 -5.848 -3.219 1.00 0.00 C ATOM 333 O ILE A 26 4.372 -6.351 -2.094 1.00 0.00 O ATOM 334 CB ILE A 26 6.280 -4.260 -3.168 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.750 -2.777 -3.259 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.103 -5.156 -4.105 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.576 -2.102 -4.621 1.00 0.00 C ATOM 0 H ILE A 26 4.021 -3.671 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 26 4.555 -4.130 -4.482 1.00 0.00 H new ATOM 0 HB ILE A 26 6.453 -4.602 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.203 -2.197 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.804 -2.733 -2.986 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.164 -5.036 -3.885 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.817 -6.197 -3.956 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.913 -4.872 -5.140 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.936 -1.075 -4.567 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.147 -2.647 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.521 -2.103 -4.895 1.00 0.00 H new ATOM 349 N PRO A 27 3.809 -6.550 -4.293 1.00 0.00 N ATOM 350 CA PRO A 27 3.692 -5.996 -5.669 1.00 0.00 C ATOM 351 C PRO A 27 2.544 -4.986 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.635 -4.045 -6.612 1.00 0.00 O ATOM 353 CB PRO A 27 3.434 -7.236 -6.522 1.00 0.00 C ATOM 354 CG PRO A 27 2.784 -8.218 -5.608 1.00 0.00 C ATOM 355 CD PRO A 27 3.360 -7.962 -4.240 1.00 0.00 C ATOM 0 HA PRO A 27 4.582 -5.436 -5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.790 -7.002 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.364 -7.634 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.702 -8.090 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.983 -9.240 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.615 -8.114 -3.459 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.189 -8.636 -4.025 1.00 0.00 H new ATOM 363 N GLY A 28 1.475 -5.203 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.319 -4.318 -5.073 1.00 0.00 C ATOM 365 C GLY A 28 -0.842 -4.851 -5.891 1.00 0.00 C ATOM 366 O GLY A 28 -1.984 -4.467 -5.641 1.00 0.00 O ATOM 0 H GLY A 28 1.392 -5.984 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.019 -4.144 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.623 -3.352 -5.477 1.00 0.00 H new ATOM 370 N ASN A 29 -0.556 -5.727 -6.863 1.00 0.00 N ATOM 371 CA ASN A 29 -1.598 -6.309 -7.718 1.00 0.00 C ATOM 372 C ASN A 29 -1.736 -7.826 -7.470 1.00 0.00 C ATOM 373 O ASN A 29 -0.807 -8.579 -7.788 1.00 0.00 O ATOM 374 CB ASN A 29 -1.286 -6.048 -9.200 1.00 0.00 C ATOM 375 CG ASN A 29 -1.418 -4.587 -9.583 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.490 -4.132 -9.984 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.326 -3.842 -9.461 1.00 0.00 N ATOM 0 H ASN A 29 0.388 -6.048 -7.077 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.544 -5.830 -7.464 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.272 -6.385 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.959 -6.642 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.355 -2.852 -9.704 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.542 -4.260 -9.125 1.00 0.00 H new ATOM 384 N PRO A 30 -2.882 -8.313 -6.883 1.00 0.00 N ATOM 385 CA PRO A 30 -4.041 -7.483 -6.447 1.00 0.00 C ATOM 386 C PRO A 30 -3.732 -6.604 -5.227 1.00 0.00 C ATOM 387 O PRO A 30 -4.368 -5.565 -5.028 1.00 0.00 O ATOM 388 CB PRO A 30 -5.111 -8.523 -6.096 1.00 0.00 C ATOM 389 CG PRO A 30 -4.361 -9.768 -5.764 1.00 0.00 C ATOM 390 CD PRO A 30 -3.128 -9.753 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 -4.339 -6.779 -7.224 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.717 -8.193 -5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.790 -8.685 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.098 -9.795 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.966 -10.653 -5.965 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.282 -10.216 -6.116 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.283 -10.304 -7.552 1.00 0.00 H new ATOM 398 N ASP A 31 -2.750 -7.037 -4.420 1.00 0.00 N ATOM 399 CA ASP A 31 -2.320 -6.302 -3.222 1.00 0.00 C ATOM 400 C ASP A 31 -0.859 -6.611 -2.889 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.702 -3.190 1.00 0.00 O ATOM 402 CB ASP A 31 -3.220 -6.615 -2.004 1.00 0.00 C ATOM 403 CG ASP A 31 -3.402 -8.105 -1.736 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.354 -8.696 -2.286 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.589 -8.675 -0.977 1.00 0.00 O ATOM 0 H ASP A 31 -2.235 -7.903 -4.579 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.414 -5.239 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.791 -6.146 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.199 -6.162 -2.162 1.00 0.00 H new ATOM 410 N GLY A 32 -0.186 -5.639 -2.267 1.00 0.00 N ATOM 411 CA GLY A 32 1.209 -5.801 -1.890 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.213 -0.527 1.00 0.00 C ATOM 413 O GLY A 32 0.598 -4.861 0.218 1.00 0.00 O ATOM 0 H GLY A 32 -0.589 -4.736 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.461 -6.861 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.842 -5.324 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.806 -5.103 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.247 -4.556 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.645 -3.095 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.361 -2.717 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.429 -5.351 1.663 1.00 0.00 C ATOM 422 OG1 THR A 33 5.229 -5.917 0.616 1.00 0.00 O ATOM 423 CG2 THR A 33 3.930 -6.453 2.586 1.00 0.00 C ATOM 0 H THR A 33 3.567 -5.388 -0.822 1.00 0.00 H new ATOM 0 HA THR A 33 2.397 -4.639 1.753 1.00 0.00 H new ATOM 0 HB THR A 33 5.044 -4.661 2.241 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.876 -6.544 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.781 -7.002 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.361 -6.012 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.291 -7.135 2.026 1.00 0.00 H new ATOM 431 N CYS A 34 3.174 -2.287 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.455 -0.852 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.843 -0.565 2.509 1.00 0.00 C ATOM 434 O CYS A 34 5.082 -0.724 3.714 1.00 0.00 O ATOM 435 CB CYS A 34 2.374 -0.119 2.734 1.00 0.00 C ATOM 436 SG CYS A 34 0.751 -0.040 1.907 1.00 0.00 S ATOM 0 H CYS A 34 2.592 -2.610 2.677 1.00 0.00 H new ATOM 0 HA CYS A 34 3.444 -0.486 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.255 -0.615 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.715 0.896 2.938 1.00 0.00 H new ATOM 441 N TYR A 35 5.751 -0.167 1.618 1.00 0.00 N ATOM 442 CA TYR A 35 7.128 0.159 1.983 1.00 0.00 C ATOM 443 C TYR A 35 7.396 1.644 1.799 1.00 0.00 C ATOM 444 O TYR A 35 6.836 2.275 0.899 1.00 0.00 O ATOM 445 CB TYR A 35 8.116 -0.655 1.142 1.00 0.00 C ATOM 446 CG TYR A 35 8.256 -2.094 1.585 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.961 -2.419 2.739 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.685 -3.129 0.853 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.090 -3.726 3.152 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.810 -4.442 1.261 1.00 0.00 C ATOM 451 CZ TYR A 35 8.513 -4.736 2.412 1.00 0.00 C ATOM 452 OH TYR A 35 8.639 -6.044 2.821 1.00 0.00 O ATOM 0 H TYR A 35 5.552 -0.062 0.623 1.00 0.00 H new ATOM 0 HA TYR A 35 7.266 -0.095 3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.794 -0.635 0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.094 -0.176 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.416 -1.632 3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.135 -2.902 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.641 -3.959 4.051 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.360 -5.235 0.682 1.00 0.00 H new ATOM 0 HH TYR A 35 8.173 -6.631 2.189 1.00 0.00 H new ATOM 462 N TYR A 36 8.264 2.196 2.655 1.00 0.00 N ATOM 463 CA TYR A 36 8.613 3.620 2.599 1.00 0.00 C ATOM 464 C TYR A 36 9.619 3.900 1.485 1.00 0.00 C ATOM 465 O TYR A 36 10.652 3.231 1.385 1.00 0.00 O ATOM 466 CB TYR A 36 9.176 4.095 3.942 1.00 0.00 C ATOM 467 CG TYR A 36 8.186 4.882 4.778 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.840 6.188 4.442 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.601 4.323 5.907 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.942 6.908 5.204 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.704 5.039 6.676 1.00 0.00 C ATOM 472 CZ TYR A 36 6.377 6.330 6.321 1.00 0.00 C ATOM 473 OH TYR A 36 5.483 7.045 7.084 1.00 0.00 O ATOM 0 H TYR A 36 8.738 1.678 3.395 1.00 0.00 H new ATOM 0 HA TYR A 36 7.699 4.173 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.510 3.228 4.512 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.055 4.714 3.758 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.282 6.646 3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.852 3.311 6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.683 7.919 4.927 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.261 4.589 7.552 1.00 0.00 H new ATOM 0 HH TYR A 36 5.178 6.493 7.834 1.00 0.00 H new ATOM 483 N LEU A 37 9.299 4.899 0.654 1.00 0.00 N ATOM 484 CA LEU A 37 10.149 5.291 -0.473 1.00 0.00 C ATOM 485 C LEU A 37 11.276 6.228 -0.026 1.00 0.00 C ATOM 486 O LEU A 37 12.456 5.853 -0.198 1.00 0.00 O ATOM 487 CB LEU A 37 9.309 5.965 -1.570 1.00 0.00 C ATOM 488 CG LEU A 37 8.301 5.058 -2.290 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.119 5.872 -2.792 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.965 4.322 -3.449 1.00 0.00 C ATOM 491 OXT LEU A 37 10.971 7.320 0.502 1.00 0.00 O ATOM 0 H LEU A 37 8.448 5.455 0.744 1.00 0.00 H new ATOM 0 HA LEU A 37 10.602 4.385 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.766 6.799 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.986 6.386 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 37 7.939 4.318 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.414 5.214 -3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.624 6.353 -1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.471 6.633 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.231 3.686 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.357 5.046 -4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.781 3.707 -3.070 1.00 0.00 H new