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=-4.3!) USER MOD Single : A 15 TYR OH : rot 38:sc= 0.749 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.269 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 -8.620 3.852 2.383 1.00 0.00 N ATOM 16 CA GLY A 2 -7.515 3.842 1.436 1.00 0.00 C ATOM 17 C GLY A 2 -6.211 4.319 2.047 1.00 0.00 C ATOM 18 O GLY A 2 -5.496 5.121 1.439 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.382 2.831 1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.766 4.476 0.586 1.00 0.00 H new ATOM 22 N CYS A 3 -5.905 3.822 3.254 1.00 0.00 N ATOM 23 CA CYS A 3 -4.678 4.189 3.964 1.00 0.00 C ATOM 24 C CYS A 3 -4.088 2.974 4.682 1.00 0.00 C ATOM 25 O CYS A 3 -4.690 2.442 5.624 1.00 0.00 O ATOM 26 CB CYS A 3 -4.955 5.314 4.975 1.00 0.00 C ATOM 27 SG CYS A 3 -3.550 6.444 5.255 1.00 0.00 S ATOM 0 H CYS A 3 -6.496 3.161 3.759 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.956 4.547 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.809 5.896 4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.241 4.867 5.927 1.00 0.00 H new ATOM 32 N ALA A 4 -2.916 2.534 4.216 1.00 0.00 N ATOM 33 CA ALA A 4 -2.221 1.393 4.809 1.00 0.00 C ATOM 34 C ALA A 4 -0.880 1.821 5.400 1.00 0.00 C ATOM 35 O ALA A 4 -0.245 2.756 4.900 1.00 0.00 O ATOM 36 CB ALA A 4 -2.018 0.295 3.777 1.00 0.00 C ATOM 0 H ALA A 4 -2.428 2.955 3.425 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.841 1.001 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.499 -0.546 4.237 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.987 -0.037 3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.422 0.679 2.949 1.00 0.00 H new ATOM 42 N PHE A 5 -0.457 1.130 6.463 1.00 0.00 N ATOM 43 CA PHE A 5 0.813 1.424 7.140 1.00 0.00 C ATOM 44 C PHE A 5 1.943 0.545 6.589 1.00 0.00 C ATOM 45 O PHE A 5 1.691 -0.378 5.807 1.00 0.00 O ATOM 46 CB PHE A 5 0.662 1.215 8.654 1.00 0.00 C ATOM 47 CG PHE A 5 -0.212 2.239 9.326 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.332 3.409 9.832 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.576 2.029 9.452 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.468 4.351 10.449 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.381 2.968 10.069 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.827 4.130 10.568 1.00 0.00 C ATOM 0 H PHE A 5 -0.979 0.357 6.877 1.00 0.00 H new ATOM 0 HA PHE A 5 1.072 2.466 6.950 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.248 0.223 8.835 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.650 1.236 9.114 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.394 3.586 9.743 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.015 1.122 9.064 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.032 5.259 10.838 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.443 2.793 10.161 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.454 4.865 11.050 1.00 0.00 H new ATOM 62 N GLU A 6 3.193 0.836 7.003 1.00 0.00 N ATOM 63 CA GLU A 6 4.372 0.074 6.556 1.00 0.00 C ATOM 64 C GLU A 6 4.312 -1.373 7.055 1.00 0.00 C ATOM 65 O GLU A 6 3.967 -1.628 8.214 1.00 0.00 O ATOM 66 CB GLU A 6 5.665 0.751 7.038 1.00 0.00 C ATOM 67 CG GLU A 6 6.925 0.296 6.304 1.00 0.00 C ATOM 68 CD GLU A 6 8.198 0.790 6.964 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.518 0.308 8.072 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.877 1.655 6.374 1.00 0.00 O ATOM 0 H GLU A 6 3.410 1.596 7.648 1.00 0.00 H new ATOM 0 HA GLU A 6 4.370 0.059 5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.561 1.830 6.922 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.788 0.555 8.103 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.942 -0.793 6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.891 0.655 5.275 1.00 0.00 H new ATOM 77 N GLY A 7 4.654 -2.300 6.159 1.00 0.00 N ATOM 78 CA GLY A 7 4.633 -3.725 6.484 1.00 0.00 C ATOM 79 C GLY A 7 3.250 -4.351 6.328 1.00 0.00 C ATOM 80 O GLY A 7 3.096 -5.566 6.478 1.00 0.00 O ATOM 0 H GLY A 7 4.948 -2.089 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.338 -4.250 5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.975 -3.863 7.510 1.00 0.00 H new ATOM 84 N GLU A 8 2.250 -3.509 6.026 1.00 0.00 N ATOM 85 CA GLU A 8 0.867 -3.956 5.847 1.00 0.00 C ATOM 86 C GLU A 8 0.575 -4.233 4.368 1.00 0.00 C ATOM 87 O GLU A 8 1.253 -3.700 3.483 1.00 0.00 O ATOM 88 CB GLU A 8 -0.099 -2.894 6.394 1.00 0.00 C ATOM 89 CG GLU A 8 -1.451 -3.446 6.827 1.00 0.00 C ATOM 90 CD GLU A 8 -2.355 -2.380 7.414 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.113 -1.754 6.642 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.307 -2.171 8.644 1.00 0.00 O ATOM 0 H GLU A 8 2.380 -2.505 5.900 1.00 0.00 H new ATOM 0 HA GLU A 8 0.725 -4.884 6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.368 -2.398 7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.257 -2.134 5.629 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.944 -3.903 5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.298 -4.234 7.564 1.00 0.00 H new ATOM 99 N SER A 9 -0.439 -5.068 4.119 1.00 0.00 N ATOM 100 CA SER A 9 -0.834 -5.429 2.758 1.00 0.00 C ATOM 101 C SER A 9 -2.001 -4.569 2.275 1.00 0.00 C ATOM 102 O SER A 9 -3.096 -4.610 2.847 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.914 2.690 1.00 0.00 C ATOM 104 OG SER A 9 -0.110 -7.731 3.067 1.00 0.00 O ATOM 0 H SER A 9 -1.002 -5.507 4.847 1.00 0.00 H new ATOM 0 HA SER A 9 0.015 -5.245 2.100 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.053 -7.111 3.347 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.520 -7.167 1.678 1.00 0.00 H new ATOM 0 HG SER A 9 -0.373 -8.674 3.017 1.00 0.00 H new ATOM 110 N CYS A 10 -1.747 -3.782 1.223 1.00 0.00 N ATOM 111 CA CYS A 10 -2.766 -2.909 0.639 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.274 -0.825 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.812 -1.497 1.00 0.00 O ATOM 114 CB CYS A 10 -2.350 -1.432 0.767 1.00 0.00 C ATOM 115 SG CYS A 10 -1.314 -0.795 -0.594 1.00 0.00 S ATOM 0 H CYS A 10 -0.840 -3.734 0.759 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.696 -3.052 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.251 -0.822 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.809 -1.304 1.705 1.00 0.00 H new ATOM 120 N ASN A 11 -4.218 -2.967 -1.307 1.00 0.00 N ATOM 121 CA ASN A 11 -4.606 -3.246 -2.691 1.00 0.00 C ATOM 122 C ASN A 11 -4.506 -1.976 -3.517 1.00 0.00 C ATOM 123 O ASN A 11 -4.904 -0.907 -3.064 1.00 0.00 O ATOM 124 CB ASN A 11 -6.034 -3.794 -2.763 1.00 0.00 C ATOM 125 CG ASN A 11 -6.264 -4.971 -1.831 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.243 -6.128 -2.252 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.471 -4.674 -0.554 1.00 0.00 N ATOM 0 H ASN A 11 -4.949 -2.521 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -4.000 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.736 -2.998 -2.515 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.100 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.621 -5.420 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.480 -3.700 -0.252 1.00 0.00 H new ATOM 134 N VAL A 12 -3.985 -2.097 -4.732 1.00 0.00 N ATOM 135 CA VAL A 12 -3.830 -0.932 -5.613 1.00 0.00 C ATOM 136 C VAL A 12 -5.063 -0.753 -6.517 1.00 0.00 C ATOM 137 O VAL A 12 -5.001 -0.074 -7.549 1.00 0.00 O ATOM 138 CB VAL A 12 -2.530 -1.013 -6.472 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.294 -1.066 -5.579 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.553 -2.204 -7.431 1.00 0.00 C ATOM 0 H VAL A 12 -3.664 -2.978 -5.132 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.742 -0.058 -4.968 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.485 -0.107 -7.077 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.399 -1.122 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.252 -0.168 -4.962 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.346 -1.945 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.630 -2.223 -8.010 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.643 -3.129 -6.861 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.403 -2.110 -8.107 1.00 0.00 H new ATOM 150 N GLU A 13 -6.181 -1.353 -6.098 1.00 0.00 N ATOM 151 CA GLU A 13 -7.421 -1.308 -6.862 1.00 0.00 C ATOM 152 C GLU A 13 -8.505 -0.500 -6.142 1.00 0.00 C ATOM 153 O GLU A 13 -9.361 0.107 -6.791 1.00 0.00 O ATOM 154 CB GLU A 13 -7.928 -2.739 -7.102 1.00 0.00 C ATOM 155 CG GLU A 13 -6.976 -3.642 -7.886 1.00 0.00 C ATOM 156 CD GLU A 13 -7.052 -3.424 -9.386 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.298 -2.572 -9.902 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.866 -4.105 -10.044 1.00 0.00 O ATOM 0 H GLU A 13 -6.247 -1.878 -5.226 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.210 -0.816 -7.811 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.131 -3.203 -6.137 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.877 -2.687 -7.636 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.955 -3.463 -7.550 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.207 -4.684 -7.664 1.00 0.00 H new ATOM 165 N PHE A 14 -8.458 -0.496 -4.797 1.00 0.00 N ATOM 166 CA PHE A 14 -9.463 0.205 -3.976 1.00 0.00 C ATOM 167 C PHE A 14 -8.876 0.729 -2.657 1.00 0.00 C ATOM 168 O PHE A 14 -9.137 1.874 -2.275 1.00 0.00 O ATOM 169 CB PHE A 14 -10.661 -0.729 -3.690 1.00 0.00 C ATOM 170 CG PHE A 14 -10.259 -2.144 -3.362 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.058 -3.068 -4.376 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.042 -2.531 -2.054 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.654 -4.353 -4.086 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.629 -3.813 -1.758 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.435 -4.723 -2.777 1.00 0.00 C ATOM 0 H PHE A 14 -7.735 -0.970 -4.256 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.801 1.070 -4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.238 -0.322 -2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.318 -0.739 -4.559 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.220 -2.778 -5.404 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.197 -1.822 -1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.509 -5.068 -4.882 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.458 -4.104 -0.732 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.111 -5.727 -2.548 1.00 0.00 H new ATOM 185 N TYR A 15 -8.087 -0.112 -1.970 1.00 0.00 N ATOM 186 CA TYR A 15 -7.473 0.262 -0.686 1.00 0.00 C ATOM 187 C TYR A 15 -5.929 0.308 -0.791 1.00 0.00 C ATOM 188 O TYR A 15 -5.242 -0.597 -0.298 1.00 0.00 O ATOM 189 CB TYR A 15 -7.912 -0.718 0.416 1.00 0.00 C ATOM 190 CG TYR A 15 -7.749 -0.187 1.832 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.519 -0.235 2.486 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.831 0.359 2.512 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.378 0.245 3.775 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.695 0.843 3.799 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.468 0.783 4.426 1.00 0.00 C ATOM 196 OH TYR A 15 -7.331 1.263 5.709 1.00 0.00 O ATOM 0 H TYR A 15 -7.859 -1.056 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.816 1.263 -0.425 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.958 -0.979 0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.336 -1.638 0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.663 -0.654 1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.794 0.406 2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.419 0.199 4.269 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.546 1.267 4.312 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.462 1.707 5.801 1.00 0.00 H new ATOM 206 N PRO A 16 -5.354 1.356 -1.454 1.00 0.00 N ATOM 207 CA PRO A 16 -3.887 1.501 -1.605 1.00 0.00 C ATOM 208 C PRO A 16 -3.186 1.905 -0.294 1.00 0.00 C ATOM 209 O PRO A 16 -3.821 1.934 0.765 1.00 0.00 O ATOM 210 CB PRO A 16 -3.761 2.609 -2.665 1.00 0.00 C ATOM 211 CG PRO A 16 -5.003 3.423 -2.527 1.00 0.00 C ATOM 212 CD PRO A 16 -6.082 2.459 -2.128 1.00 0.00 C ATOM 0 HA PRO A 16 -3.407 0.563 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.871 3.216 -2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.675 2.188 -3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.878 4.203 -1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.250 3.921 -3.465 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.805 2.926 -1.459 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.635 2.099 -2.995 1.00 0.00 H new ATOM 220 N CYS A 17 -1.877 2.214 -0.377 1.00 0.00 N ATOM 221 CA CYS A 17 -1.090 2.625 0.792 1.00 0.00 C ATOM 222 C CYS A 17 -1.505 4.029 1.276 1.00 0.00 C ATOM 223 O CYS A 17 -2.432 4.629 0.722 1.00 0.00 O ATOM 224 CB CYS A 17 0.408 2.604 0.453 1.00 0.00 C ATOM 225 SG CYS A 17 1.108 0.944 0.174 1.00 0.00 S ATOM 0 H CYS A 17 -1.345 2.185 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.285 1.918 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.572 3.207 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.956 3.082 1.265 1.00 0.00 H new ATOM 230 N CYS A 18 -0.814 4.546 2.308 1.00 0.00 N ATOM 231 CA CYS A 18 -1.108 5.869 2.864 1.00 0.00 C ATOM 232 C CYS A 18 -0.395 6.980 2.070 1.00 0.00 C ATOM 233 O CYS A 18 0.839 6.996 2.002 1.00 0.00 O ATOM 234 CB CYS A 18 -0.707 5.931 4.340 1.00 0.00 C ATOM 235 SG CYS A 18 -1.945 5.219 5.473 1.00 0.00 S ATOM 0 H CYS A 18 -0.046 4.061 2.772 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.183 6.033 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.238 5.404 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.533 6.971 4.615 1.00 0.00 H new ATOM 240 N PRO A 19 -1.166 7.923 1.447 1.00 0.00 N ATOM 241 CA PRO A 19 -0.591 9.029 0.660 1.00 0.00 C ATOM 242 C PRO A 19 -0.056 10.172 1.532 1.00 0.00 C ATOM 243 O PRO A 19 -0.471 10.327 2.685 1.00 0.00 O ATOM 244 CB PRO A 19 -1.772 9.502 -0.194 1.00 0.00 C ATOM 245 CG PRO A 19 -3.001 9.159 0.587 1.00 0.00 C ATOM 246 CD PRO A 19 -2.654 7.970 1.449 1.00 0.00 C ATOM 0 HA PRO A 19 0.273 8.706 0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.714 10.574 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.775 9.008 -1.166 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.316 10.002 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.830 8.923 -0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.045 8.086 2.460 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.051 1.046 1.00 0.00 H new ATOM 254 N GLY A 20 0.864 10.959 0.964 1.00 0.00 N ATOM 255 CA GLY A 20 1.456 12.080 1.685 1.00 0.00 C ATOM 256 C GLY A 20 2.744 11.708 2.402 1.00 0.00 C ATOM 257 O GLY A 20 3.643 12.542 2.537 1.00 0.00 O ATOM 0 H GLY A 20 1.210 10.838 0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.657 12.891 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.737 12.458 2.412 1.00 0.00 H new ATOM 261 N LEU A 21 2.826 10.449 2.860 1.00 0.00 N ATOM 262 CA LEU A 21 4.002 9.942 3.572 1.00 0.00 C ATOM 263 C LEU A 21 5.080 9.470 2.588 1.00 0.00 C ATOM 264 O LEU A 21 6.195 10.000 2.585 1.00 0.00 O ATOM 265 CB LEU A 21 3.602 8.788 4.515 1.00 0.00 C ATOM 266 CG LEU A 21 2.395 9.041 5.438 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.903 7.729 6.028 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.745 10.021 6.555 1.00 0.00 C ATOM 0 H LEU A 21 2.082 9.760 2.747 1.00 0.00 H new ATOM 0 HA LEU A 21 4.415 10.758 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.388 7.909 3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.462 8.543 5.138 1.00 0.00 H new ATOM 0 HG LEU A 21 1.601 9.485 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.050 7.920 6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.603 7.058 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.704 7.267 6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.872 10.178 7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.559 9.614 7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.054 10.972 6.121 1.00 0.00 H new ATOM 280 N GLY A 22 4.733 8.473 1.761 1.00 0.00 N ATOM 281 CA GLY A 22 5.665 7.947 0.774 1.00 0.00 C ATOM 282 C GLY A 22 5.728 6.430 0.759 1.00 0.00 C ATOM 283 O GLY A 22 6.801 5.862 0.547 1.00 0.00 O ATOM 0 H GLY A 22 3.818 8.022 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.375 8.302 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.660 8.343 0.976 1.00 0.00 H new ATOM 287 N LEU A 23 4.580 5.772 0.976 1.00 0.00 N ATOM 288 CA LEU A 23 4.514 4.305 0.980 1.00 0.00 C ATOM 289 C LEU A 23 4.204 3.756 -0.413 1.00 0.00 C ATOM 290 O LEU A 23 3.617 4.448 -1.250 1.00 0.00 O ATOM 291 CB LEU A 23 3.434 3.805 1.971 1.00 0.00 C ATOM 292 CG LEU A 23 3.789 3.753 3.480 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.921 2.774 3.768 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.130 5.132 4.028 1.00 0.00 C ATOM 0 H LEU A 23 3.687 6.232 1.151 1.00 0.00 H new ATOM 0 HA LEU A 23 5.493 3.942 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.558 4.443 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.801 1.664 1.00 0.00 H new ATOM 0 HG LEU A 23 2.897 3.394 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.136 2.770 4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.625 1.773 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.813 3.077 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.373 5.053 5.088 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.987 5.536 3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.275 5.796 3.900 1.00 0.00 H new ATOM 306 N THR A 24 4.608 2.503 -0.638 1.00 0.00 N ATOM 307 CA THR A 24 4.385 1.813 -1.910 1.00 0.00 C ATOM 308 C THR A 24 4.065 0.334 -1.664 1.00 0.00 C ATOM 309 O THR A 24 4.799 -0.348 -0.945 1.00 0.00 O ATOM 310 CB THR A 24 5.610 1.953 -2.870 1.00 0.00 C ATOM 311 OG1 THR A 24 5.366 1.251 -4.097 1.00 0.00 O ATOM 312 CG2 THR A 24 6.912 1.440 -2.241 1.00 0.00 C ATOM 0 H THR A 24 5.098 1.939 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.532 2.286 -2.396 1.00 0.00 H new ATOM 0 HB THR A 24 5.733 3.018 -3.067 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.141 1.349 -4.689 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.731 1.561 -2.950 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.128 2.009 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.803 0.385 -1.988 1.00 0.00 H new ATOM 320 N CYS A 25 2.973 -0.152 -2.268 1.00 0.00 N ATOM 321 CA CYS A 25 2.558 -1.550 -2.118 1.00 0.00 C ATOM 322 C CYS A 25 3.285 -2.444 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.221 -2.208 -4.336 1.00 0.00 O ATOM 324 CB CYS A 25 1.044 -1.679 -2.284 1.00 0.00 C ATOM 325 SG CYS A 25 0.171 -2.167 -0.762 1.00 0.00 S ATOM 0 H CYS A 25 2.361 0.404 -2.865 1.00 0.00 H new ATOM 0 HA CYS A 25 2.826 -1.879 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.644 -0.726 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.835 -2.414 -3.062 1.00 0.00 H new ATOM 330 N ILE A 26 3.975 -3.464 -2.605 1.00 0.00 N ATOM 331 CA ILE A 26 4.743 -4.390 -3.440 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.846 -3.218 1.00 0.00 C ATOM 333 O ILE A 26 4.368 -6.349 -2.094 1.00 0.00 O ATOM 334 CB ILE A 26 6.277 -4.259 -3.165 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.748 -2.777 -3.255 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.101 -5.153 -4.103 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.576 -2.099 -4.617 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.669 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 26 4.555 -4.123 -4.480 1.00 0.00 H new ATOM 0 HB ILE A 26 6.448 -4.604 -2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.201 -2.197 -2.511 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.802 -2.734 -2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.161 -5.034 -3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.815 -6.195 -3.958 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.913 -4.866 -5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.937 -1.072 -4.560 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.147 -2.644 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.521 -2.098 -4.892 1.00 0.00 H new ATOM 349 N PRO A 27 3.806 -6.546 -4.294 1.00 0.00 N ATOM 350 CA PRO A 27 3.689 -5.991 -5.668 1.00 0.00 C ATOM 351 C PRO A 27 2.540 -4.981 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.631 -4.040 -6.613 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.230 -6.523 1.00 0.00 C ATOM 354 CG PRO A 27 2.780 -8.212 -5.609 1.00 0.00 C ATOM 355 CD PRO A 27 3.357 -7.959 -4.242 1.00 0.00 C ATOM 0 HA PRO A 27 4.580 -5.430 -5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.787 -6.995 -7.371 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.361 -7.628 -6.929 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.698 -8.082 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.977 -9.234 -5.932 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.613 -8.112 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.186 -8.633 -4.029 1.00 0.00 H new ATOM 363 N GLY A 28 1.471 -5.198 -5.043 1.00 0.00 N ATOM 364 CA GLY A 28 0.317 -4.313 -5.072 1.00 0.00 C ATOM 365 C GLY A 28 -0.844 -4.845 -5.892 1.00 0.00 C ATOM 366 O GLY A 28 -1.987 -4.463 -5.642 1.00 0.00 O ATOM 0 H GLY A 28 1.388 -5.979 -4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.022 -4.139 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.622 -3.347 -5.475 1.00 0.00 H new ATOM 370 N ASN A 29 -0.557 -5.717 -6.867 1.00 0.00 N ATOM 371 CA ASN A 29 -1.597 -6.298 -7.725 1.00 0.00 C ATOM 372 C ASN A 29 -1.732 -7.815 -7.481 1.00 0.00 C ATOM 373 O ASN A 29 -0.803 -8.567 -7.800 1.00 0.00 O ATOM 374 CB ASN A 29 -1.284 -6.034 -9.205 1.00 0.00 C ATOM 375 CG ASN A 29 -1.416 -4.571 -9.585 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.454 -3.806 -9.501 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.612 -4.173 -10.003 1.00 0.00 N ATOM 0 H ASN A 29 0.388 -6.036 -7.081 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.544 -5.821 -7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.270 -6.370 -9.422 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.956 -6.627 -9.825 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.761 -3.200 -10.270 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.381 -4.840 -10.057 1.00 0.00 H new ATOM 384 N PRO A 30 -2.879 -8.307 -6.895 1.00 0.00 N ATOM 385 CA PRO A 30 -4.038 -7.479 -6.458 1.00 0.00 C ATOM 386 C PRO A 30 -3.733 -6.602 -5.235 1.00 0.00 C ATOM 387 O PRO A 30 -4.371 -5.565 -5.033 1.00 0.00 O ATOM 388 CB PRO A 30 -5.108 -8.522 -6.111 1.00 0.00 C ATOM 389 CG PRO A 30 -4.356 -9.765 -5.781 1.00 0.00 C ATOM 390 CD PRO A 30 -3.123 -9.747 -6.640 1.00 0.00 C ATOM 0 HA PRO A 30 -4.335 -6.773 -7.233 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.716 -8.195 -5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.786 -8.684 -6.949 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.094 -9.793 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.959 -10.650 -5.983 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.277 -10.211 -6.132 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.277 -10.296 -7.569 1.00 0.00 H new ATOM 398 N ASP A 31 -2.750 -7.036 -4.429 1.00 0.00 N ATOM 399 CA ASP A 31 -2.323 -6.303 -3.228 1.00 0.00 C ATOM 400 C ASP A 31 -0.861 -6.612 -2.894 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.701 -3.198 1.00 0.00 O ATOM 402 CB ASP A 31 -3.224 -6.620 -2.011 1.00 0.00 C ATOM 403 CG ASP A 31 -3.404 -8.111 -1.747 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.356 -8.702 -2.300 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.592 -8.682 -0.989 1.00 0.00 O ATOM 0 H ASP A 31 -2.232 -7.900 -4.591 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.419 -5.240 -3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.797 -6.153 -1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.203 -6.168 -2.169 1.00 0.00 H new ATOM 410 N GLY A 32 -0.191 -5.641 -2.269 1.00 0.00 N ATOM 411 CA GLY A 32 1.205 -5.803 -1.891 1.00 0.00 C ATOM 412 C GLY A 32 1.509 -5.214 -0.527 1.00 0.00 C ATOM 413 O GLY A 32 0.592 -4.864 0.218 1.00 0.00 O ATOM 0 H GLY A 32 -0.595 -4.739 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.457 -6.863 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.838 -5.326 -2.639 1.00 0.00 H new ATOM 417 N THR A 33 2.801 -5.104 -0.205 1.00 0.00 N ATOM 418 CA THR A 33 3.241 -4.555 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.638 -3.095 0.947 1.00 0.00 C ATOM 420 O THR A 33 4.357 -2.717 0.020 1.00 0.00 O ATOM 421 CB THR A 33 4.423 -5.351 1.664 1.00 0.00 C ATOM 422 OG1 THR A 33 5.219 -5.922 0.617 1.00 0.00 O ATOM 423 CG2 THR A 33 3.923 -6.449 2.590 1.00 0.00 C ATOM 0 H THR A 33 3.563 -5.391 -0.820 1.00 0.00 H new ATOM 0 HA THR A 33 2.391 -4.636 1.752 1.00 0.00 H new ATOM 0 HB THR A 33 5.040 -4.661 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.866 -6.549 1.003 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.773 -6.999 2.995 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.355 -6.005 3.408 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.282 -7.132 2.032 1.00 0.00 H new ATOM 431 N CYS A 34 3.165 -2.287 1.902 1.00 0.00 N ATOM 432 CA CYS A 34 3.446 -0.850 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.833 -0.564 2.511 1.00 0.00 C ATOM 434 O CYS A 34 5.069 -0.721 3.717 1.00 0.00 O ATOM 435 CB CYS A 34 2.363 -0.118 2.732 1.00 0.00 C ATOM 436 SG CYS A 34 0.738 -0.048 1.906 1.00 0.00 S ATOM 0 H CYS A 34 2.580 -2.610 2.673 1.00 0.00 H new ATOM 0 HA CYS A 34 3.437 -0.482 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.246 -0.611 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.700 0.899 2.932 1.00 0.00 H new ATOM 441 N TYR A 35 5.743 -0.169 1.621 1.00 0.00 N ATOM 442 CA TYR A 35 7.120 0.156 1.989 1.00 0.00 C ATOM 443 C TYR A 35 7.389 1.642 1.805 1.00 0.00 C ATOM 444 O TYR A 35 6.827 2.274 0.907 1.00 0.00 O ATOM 445 CB TYR A 35 8.108 -0.658 1.149 1.00 0.00 C ATOM 446 CG TYR A 35 8.246 -2.098 1.592 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.945 -2.423 2.749 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.674 -3.132 0.858 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.072 -3.732 3.161 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.797 -4.445 1.267 1.00 0.00 C ATOM 451 CZ TYR A 35 8.496 -4.741 2.418 1.00 0.00 C ATOM 452 OH TYR A 35 8.619 -6.049 2.828 1.00 0.00 O ATOM 0 H TYR A 35 5.546 -0.065 0.626 1.00 0.00 H new ATOM 0 HA TYR A 35 7.257 -0.098 3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.788 -0.637 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.086 -0.179 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.396 -1.636 3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.126 -2.905 -0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.620 -3.967 4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.347 -5.237 0.687 1.00 0.00 H new ATOM 0 HH TYR A 35 8.155 -6.635 2.194 1.00 0.00 H new ATOM 462 N TYR A 36 8.261 2.192 2.658 1.00 0.00 N ATOM 463 CA TYR A 36 8.611 3.615 2.601 1.00 0.00 C ATOM 464 C TYR A 36 9.617 3.895 1.486 1.00 0.00 C ATOM 465 O TYR A 36 10.648 3.223 1.385 1.00 0.00 O ATOM 466 CB TYR A 36 9.176 4.090 3.943 1.00 0.00 C ATOM 467 CG TYR A 36 8.186 4.874 4.782 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.838 6.180 4.448 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.603 4.312 5.911 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.939 6.898 5.212 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.704 5.026 6.682 1.00 0.00 C ATOM 472 CZ TYR A 36 6.376 6.317 6.328 1.00 0.00 C ATOM 473 OH TYR A 36 5.482 7.030 7.093 1.00 0.00 O ATOM 0 H TYR A 36 8.737 1.673 3.396 1.00 0.00 H new ATOM 0 HA TYR A 36 7.697 4.168 2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.513 3.223 4.512 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.053 4.711 3.758 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.279 6.640 3.576 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.856 3.300 6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.679 7.909 4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.261 4.574 7.557 1.00 0.00 H new ATOM 0 HH TYR A 36 5.178 6.476 7.842 1.00 0.00 H new ATOM 483 N LEU A 37 9.298 4.894 0.656 1.00 0.00 N ATOM 484 CA LEU A 37 10.147 5.286 -0.471 1.00 0.00 C ATOM 485 C LEU A 37 11.277 6.219 -0.024 1.00 0.00 C ATOM 486 O LEU A 37 10.974 7.313 0.502 1.00 0.00 O ATOM 487 CB LEU A 37 9.306 5.962 -1.567 1.00 0.00 C ATOM 488 CG LEU A 37 8.296 5.056 -2.286 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.116 5.874 -2.788 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.957 4.319 -3.446 1.00 0.00 C ATOM 491 OXT LEU A 37 12.455 5.846 -0.205 1.00 0.00 O ATOM 0 H LEU A 37 8.448 5.450 0.747 1.00 0.00 H new ATOM 0 HA LEU A 37 10.598 4.380 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.764 6.796 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.983 6.383 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 37 7.934 4.316 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.408 5.218 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.623 6.357 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.470 6.634 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.222 3.684 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.349 5.043 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.773 3.703 -3.068 1.00 0.00 H new