USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 111:sc= 0.205 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.217 X(o=-0.22,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 161:sc= 1.39 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -21.991 2.136 -2.791 1.00 0.00 N ATOM 2 CA ARG A 1 -20.633 2.760 -2.804 1.00 0.00 C ATOM 3 C ARG A 1 -19.695 2.007 -1.852 1.00 0.00 C ATOM 4 O ARG A 1 -20.090 1.586 -0.781 1.00 0.00 O ATOM 5 CB ARG A 1 -20.844 4.201 -2.325 1.00 0.00 C ATOM 6 CG ARG A 1 -20.380 5.179 -3.410 1.00 0.00 C ATOM 7 CD ARG A 1 -20.923 6.581 -3.109 1.00 0.00 C ATOM 8 NE ARG A 1 -22.382 6.508 -3.417 1.00 0.00 N ATOM 9 CZ ARG A 1 -23.236 7.199 -2.707 1.00 0.00 C ATOM 10 NH1 ARG A 1 -23.419 6.909 -1.445 1.00 0.00 N ATOM 11 NH2 ARG A 1 -23.904 8.175 -3.262 1.00 0.00 N ATOM 0 H1 ARG A 1 -22.617 2.654 -3.439 1.00 0.00 H new ATOM 0 H2 ARG A 1 -21.920 1.144 -3.097 1.00 0.00 H new ATOM 0 H3 ARG A 1 -22.381 2.174 -1.828 1.00 0.00 H new ATOM 0 HA ARG A 1 -20.176 2.727 -3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -21.897 4.368 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -20.287 4.374 -1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -19.291 5.201 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -20.729 4.845 -4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -20.753 6.854 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.428 7.335 -3.721 1.00 0.00 H new ATOM 0 HE ARG A 1 -22.713 5.919 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -22.896 6.145 -1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -24.084 7.447 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -23.759 8.397 -4.247 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.571 8.715 -2.710 1.00 0.00 H new ATOM 24 N SER A 2 -18.455 1.837 -2.236 1.00 0.00 N ATOM 25 CA SER A 2 -17.487 1.113 -1.355 1.00 0.00 C ATOM 26 C SER A 2 -16.748 2.108 -0.455 1.00 0.00 C ATOM 27 O SER A 2 -16.268 3.129 -0.912 1.00 0.00 O ATOM 28 CB SER A 2 -16.509 0.425 -2.306 1.00 0.00 C ATOM 29 OG SER A 2 -17.220 -0.487 -3.135 1.00 0.00 O ATOM 0 H SER A 2 -18.071 2.168 -3.121 1.00 0.00 H new ATOM 0 HA SER A 2 -17.985 0.397 -0.701 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.997 1.167 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.743 -0.103 -1.738 1.00 0.00 H new ATOM 0 HG SER A 2 -16.595 -0.928 -3.747 1.00 0.00 H new ATOM 35 N ALA A 3 -16.658 1.820 0.819 1.00 0.00 N ATOM 36 CA ALA A 3 -15.952 2.750 1.754 1.00 0.00 C ATOM 37 C ALA A 3 -14.663 2.108 2.285 1.00 0.00 C ATOM 38 O ALA A 3 -13.636 2.754 2.378 1.00 0.00 O ATOM 39 CB ALA A 3 -16.942 2.991 2.893 1.00 0.00 C ATOM 0 H ALA A 3 -17.043 0.981 1.253 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.658 3.678 1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.498 3.666 3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.854 3.436 2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.182 2.042 3.374 1.00 0.00 H new ATOM 45 N LEU A 4 -14.712 0.847 2.639 1.00 0.00 N ATOM 46 CA LEU A 4 -13.493 0.162 3.171 1.00 0.00 C ATOM 47 C LEU A 4 -12.899 -0.797 2.128 1.00 0.00 C ATOM 48 O LEU A 4 -11.733 -1.138 2.189 1.00 0.00 O ATOM 49 CB LEU A 4 -13.979 -0.621 4.393 1.00 0.00 C ATOM 50 CG LEU A 4 -13.987 0.289 5.624 1.00 0.00 C ATOM 51 CD1 LEU A 4 -15.400 0.835 5.847 1.00 0.00 C ATOM 52 CD2 LEU A 4 -13.554 -0.515 6.853 1.00 0.00 C ATOM 0 H LEU A 4 -15.545 0.262 2.582 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.708 0.876 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.981 -1.011 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.330 -1.479 4.568 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.297 1.118 5.467 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.406 1.483 6.724 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.712 1.405 4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.090 0.006 6.004 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.559 0.131 7.731 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.245 -1.343 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.549 -0.906 6.696 1.00 0.00 H new ATOM 64 N VAL A 5 -13.691 -1.238 1.181 1.00 0.00 N ATOM 65 CA VAL A 5 -13.173 -2.185 0.139 1.00 0.00 C ATOM 66 C VAL A 5 -12.030 -1.533 -0.653 1.00 0.00 C ATOM 67 O VAL A 5 -10.954 -2.089 -0.767 1.00 0.00 O ATOM 68 CB VAL A 5 -14.369 -2.482 -0.777 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.924 -3.385 -1.930 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.467 -3.192 0.022 1.00 0.00 C ATOM 0 H VAL A 5 -14.674 -0.984 1.083 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.771 -3.097 0.581 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.754 -1.543 -1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.775 -3.594 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.145 -2.884 -2.505 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.535 -4.321 -1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.314 -3.401 -0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -15.078 -4.128 0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.791 -2.552 0.843 1.00 0.00 H new ATOM 80 N ASN A 6 -12.255 -0.359 -1.192 1.00 0.00 N ATOM 81 CA ASN A 6 -11.177 0.331 -1.972 1.00 0.00 C ATOM 82 C ASN A 6 -10.027 0.742 -1.045 1.00 0.00 C ATOM 83 O ASN A 6 -8.880 0.744 -1.443 1.00 0.00 O ATOM 84 CB ASN A 6 -11.844 1.566 -2.587 1.00 0.00 C ATOM 85 CG ASN A 6 -11.771 1.476 -4.113 1.00 0.00 C ATOM 86 OD1 ASN A 6 -12.626 0.883 -4.739 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.779 2.043 -4.745 1.00 0.00 N ATOM 0 H ASN A 6 -13.136 0.151 -1.126 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.750 -0.317 -2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.883 1.630 -2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.347 2.472 -2.241 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.724 1.987 -5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.059 2.542 -4.222 1.00 0.00 H new ATOM 94 N SER A 7 -10.323 1.080 0.192 1.00 0.00 N ATOM 95 CA SER A 7 -9.238 1.478 1.146 1.00 0.00 C ATOM 96 C SER A 7 -8.217 0.342 1.268 1.00 0.00 C ATOM 97 O SER A 7 -7.023 0.563 1.213 1.00 0.00 O ATOM 98 CB SER A 7 -9.940 1.718 2.483 1.00 0.00 C ATOM 99 OG SER A 7 -10.515 3.017 2.481 1.00 0.00 O ATOM 0 H SER A 7 -11.267 1.097 0.579 1.00 0.00 H new ATOM 0 HA SER A 7 -8.699 2.365 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.712 0.965 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.229 1.623 3.303 1.00 0.00 H new ATOM 0 HG SER A 7 -11.492 2.942 2.463 1.00 0.00 H new ATOM 105 N TYR A 8 -8.683 -0.876 1.406 1.00 0.00 N ATOM 106 CA TYR A 8 -7.745 -2.032 1.500 1.00 0.00 C ATOM 107 C TYR A 8 -7.079 -2.254 0.136 1.00 0.00 C ATOM 108 O TYR A 8 -5.899 -2.536 0.050 1.00 0.00 O ATOM 109 CB TYR A 8 -8.623 -3.231 1.884 1.00 0.00 C ATOM 110 CG TYR A 8 -7.845 -4.511 1.693 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.832 -4.857 2.596 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.131 -5.349 0.608 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.107 -6.038 2.414 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.407 -6.532 0.427 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.394 -6.876 1.330 1.00 0.00 C ATOM 116 OH TYR A 8 -5.678 -8.041 1.152 1.00 0.00 O ATOM 0 H TYR A 8 -9.673 -1.117 1.457 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.949 -1.875 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.945 -3.141 2.921 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.524 -3.246 1.270 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.611 -4.211 3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.911 -5.082 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.325 -6.304 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.629 -7.179 -0.408 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.004 -8.506 0.354 1.00 0.00 H new ATOM 126 N LEU A 9 -7.836 -2.115 -0.929 1.00 0.00 N ATOM 127 CA LEU A 9 -7.267 -2.301 -2.299 1.00 0.00 C ATOM 128 C LEU A 9 -6.164 -1.267 -2.552 1.00 0.00 C ATOM 129 O LEU A 9 -5.068 -1.603 -2.963 1.00 0.00 O ATOM 130 CB LEU A 9 -8.447 -2.078 -3.254 1.00 0.00 C ATOM 131 CG LEU A 9 -9.153 -3.411 -3.522 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.406 -3.164 -4.365 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.209 -4.351 -4.278 1.00 0.00 C ATOM 0 H LEU A 9 -8.828 -1.879 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.819 -3.285 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.148 -1.365 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.093 -1.648 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.435 -3.867 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.909 -4.112 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.081 -2.497 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.122 -2.706 -5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.714 -5.298 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.925 -3.895 -5.227 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.316 -4.529 -3.679 1.00 0.00 H new ATOM 145 N TRP A 10 -6.445 -0.011 -2.291 1.00 0.00 N ATOM 146 CA TRP A 10 -5.414 1.054 -2.496 1.00 0.00 C ATOM 147 C TRP A 10 -4.240 0.828 -1.533 1.00 0.00 C ATOM 148 O TRP A 10 -3.095 1.045 -1.880 1.00 0.00 O ATOM 149 CB TRP A 10 -6.134 2.374 -2.187 1.00 0.00 C ATOM 150 CG TRP A 10 -5.163 3.519 -2.220 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.172 4.564 -1.361 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.051 3.753 -3.136 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.138 5.424 -1.691 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.419 4.967 -2.776 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.532 3.038 -4.231 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.316 5.454 -3.479 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.421 3.526 -4.939 1.00 0.00 C ATOM 158 CH2 TRP A 10 -1.815 4.732 -4.563 1.00 0.00 C ATOM 0 H TRP A 10 -7.345 0.321 -1.945 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.003 1.053 -3.505 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.929 2.541 -2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.606 2.317 -1.206 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.871 4.705 -0.550 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.933 6.290 -1.193 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.991 2.107 -4.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.853 6.384 -3.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.032 2.968 -5.778 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.961 5.102 -5.111 1.00 0.00 H new ATOM 169 N GLN A 11 -4.518 0.382 -0.331 1.00 0.00 N ATOM 170 CA GLN A 11 -3.418 0.129 0.651 1.00 0.00 C ATOM 171 C GLN A 11 -2.447 -0.922 0.099 1.00 0.00 C ATOM 172 O GLN A 11 -1.246 -0.767 0.188 1.00 0.00 O ATOM 173 CB GLN A 11 -4.110 -0.397 1.911 1.00 0.00 C ATOM 174 CG GLN A 11 -4.200 0.718 2.954 1.00 0.00 C ATOM 175 CD GLN A 11 -4.266 0.102 4.353 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.235 0.281 5.063 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.269 -0.624 4.783 1.00 0.00 N ATOM 0 H GLN A 11 -5.458 0.183 0.011 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.838 1.029 0.853 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.108 -0.759 1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.555 -1.243 2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.334 1.376 2.875 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.083 1.330 2.772 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.454 -0.775 4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.305 -1.040 5.714 1.00 0.00 H new ATOM 186 N ARG A 12 -2.964 -1.986 -0.475 1.00 0.00 N ATOM 187 CA ARG A 12 -2.080 -3.056 -1.046 1.00 0.00 C ATOM 188 C ARG A 12 -1.066 -2.454 -2.031 1.00 0.00 C ATOM 189 O ARG A 12 0.069 -2.889 -2.110 1.00 0.00 O ATOM 190 CB ARG A 12 -3.032 -4.007 -1.779 1.00 0.00 C ATOM 191 CG ARG A 12 -2.397 -5.396 -1.878 1.00 0.00 C ATOM 192 CD ARG A 12 -3.287 -6.305 -2.733 1.00 0.00 C ATOM 193 NE ARG A 12 -2.788 -6.138 -4.129 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.228 -7.143 -4.750 1.00 0.00 C ATOM 195 NH1 ARG A 12 -1.022 -7.523 -4.419 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.877 -7.765 -5.699 1.00 0.00 N ATOM 0 H ARG A 12 -3.964 -2.159 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.504 -3.563 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.982 -4.068 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.249 -3.623 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.403 -5.323 -2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.273 -5.823 -0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.215 -7.344 -2.410 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.336 -6.018 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.884 -5.238 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.519 -7.036 -3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.584 -8.307 -4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.818 -7.466 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.442 -8.549 -6.185 1.00 0.00 H new ATOM 210 N TRP A 13 -1.473 -1.455 -2.780 1.00 0.00 N ATOM 211 CA TRP A 13 -0.546 -0.812 -3.765 1.00 0.00 C ATOM 212 C TRP A 13 0.657 -0.200 -3.039 1.00 0.00 C ATOM 213 O TRP A 13 1.794 -0.553 -3.290 1.00 0.00 O ATOM 214 CB TRP A 13 -1.375 0.296 -4.425 1.00 0.00 C ATOM 215 CG TRP A 13 -1.269 0.220 -5.916 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.240 0.614 -6.766 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.165 -0.255 -6.745 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.811 0.408 -8.066 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.539 -0.127 -8.105 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.107 -0.780 -6.456 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.319 -0.506 -9.138 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.972 -1.162 -7.493 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.578 -1.026 -8.831 1.00 0.00 C ATOM 0 H TRP A 13 -2.411 -1.056 -2.750 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.159 -1.528 -4.490 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.419 0.204 -4.125 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.029 1.270 -4.080 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.197 1.024 -6.479 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.367 0.625 -8.893 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.421 -0.890 -5.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.012 -0.398 -10.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.947 -1.563 -7.259 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.248 -1.323 -9.624 1.00 0.00 H new ATOM 234 N GLU A 14 0.405 0.719 -2.143 1.00 0.00 N ATOM 235 CA GLU A 14 1.517 1.376 -1.395 1.00 0.00 C ATOM 236 C GLU A 14 2.125 0.418 -0.364 1.00 0.00 C ATOM 237 O GLU A 14 3.301 0.492 -0.069 1.00 0.00 O ATOM 238 CB GLU A 14 0.870 2.579 -0.710 1.00 0.00 C ATOM 239 CG GLU A 14 0.300 3.522 -1.774 1.00 0.00 C ATOM 240 CD GLU A 14 0.427 4.970 -1.293 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.526 5.500 -1.350 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.576 5.524 -0.873 1.00 0.00 O ATOM 0 H GLU A 14 -0.530 1.044 -1.896 1.00 0.00 H new ATOM 0 HA GLU A 14 2.335 1.671 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.077 2.247 -0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.605 3.103 -0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.835 3.392 -2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.746 3.282 -1.966 1.00 0.00 H new ATOM 249 N ASN A 15 1.337 -0.482 0.183 1.00 0.00 N ATOM 250 CA ASN A 15 1.878 -1.450 1.192 1.00 0.00 C ATOM 251 C ASN A 15 3.144 -2.121 0.644 1.00 0.00 C ATOM 252 O ASN A 15 4.163 -2.172 1.307 1.00 0.00 O ATOM 253 CB ASN A 15 0.758 -2.479 1.406 1.00 0.00 C ATOM 254 CG ASN A 15 1.317 -3.745 2.066 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.991 -4.843 1.663 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.151 -3.643 3.066 1.00 0.00 N ATOM 0 H ASN A 15 0.344 -0.587 -0.026 1.00 0.00 H new ATOM 0 HA ASN A 15 2.156 -0.965 2.128 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.025 -2.050 2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.299 -2.731 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.526 -4.484 3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.427 -2.723 3.408 1.00 0.00 H new ATOM 263 N TRP A 16 3.090 -2.615 -0.569 1.00 0.00 N ATOM 264 CA TRP A 16 4.294 -3.260 -1.173 1.00 0.00 C ATOM 265 C TRP A 16 5.325 -2.178 -1.529 1.00 0.00 C ATOM 266 O TRP A 16 6.506 -2.340 -1.305 1.00 0.00 O ATOM 267 CB TRP A 16 3.780 -3.973 -2.436 1.00 0.00 C ATOM 268 CG TRP A 16 4.891 -4.123 -3.431 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.782 -5.141 -3.457 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.247 -3.240 -4.534 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.661 -4.939 -4.505 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.372 -3.782 -5.199 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.707 -2.033 -5.019 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.942 -3.150 -6.303 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.281 -1.395 -6.131 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.396 -1.954 -6.770 1.00 0.00 C ATOM 0 H TRP A 16 2.263 -2.599 -1.166 1.00 0.00 H new ATOM 0 HA TRP A 16 4.783 -3.962 -0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.382 -4.953 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.961 -3.404 -2.876 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.803 -5.975 -2.771 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.429 -5.569 -4.737 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.847 -1.596 -4.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.801 -3.583 -6.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.861 -0.469 -6.495 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.833 -1.459 -7.624 1.00 0.00 H new ATOM 287 N PHE A 17 4.875 -1.076 -2.078 1.00 0.00 N ATOM 288 CA PHE A 17 5.814 0.025 -2.453 1.00 0.00 C ATOM 289 C PHE A 17 6.605 0.498 -1.224 1.00 0.00 C ATOM 290 O PHE A 17 7.801 0.688 -1.289 1.00 0.00 O ATOM 291 CB PHE A 17 4.910 1.145 -2.993 1.00 0.00 C ATOM 292 CG PHE A 17 5.628 2.474 -2.932 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.718 2.727 -3.775 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.201 3.455 -2.027 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.380 3.959 -3.712 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.864 4.686 -1.965 1.00 0.00 C ATOM 297 CZ PHE A 17 6.953 4.938 -2.808 1.00 0.00 C ATOM 0 H PHE A 17 3.893 -0.892 -2.283 1.00 0.00 H new ATOM 0 HA PHE A 17 6.553 -0.291 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.623 0.926 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.991 1.193 -2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.047 1.972 -4.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.360 3.261 -1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.221 4.154 -4.361 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.536 5.442 -1.267 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.464 5.888 -2.761 1.00 0.00 H new ATOM 307 N TRP A 18 5.945 0.694 -0.110 1.00 0.00 N ATOM 308 CA TRP A 18 6.662 1.165 1.117 1.00 0.00 C ATOM 309 C TRP A 18 7.692 0.126 1.582 1.00 0.00 C ATOM 310 O TRP A 18 8.863 0.424 1.695 1.00 0.00 O ATOM 311 CB TRP A 18 5.573 1.358 2.179 1.00 0.00 C ATOM 312 CG TRP A 18 4.792 2.603 1.888 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.442 2.676 1.853 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.281 3.946 1.595 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.071 3.974 1.554 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.168 4.795 1.387 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.567 4.507 1.490 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.324 6.148 1.087 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.728 5.868 1.187 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.609 6.687 0.986 1.00 0.00 C ATOM 0 H TRP A 18 4.942 0.549 0.004 1.00 0.00 H new ATOM 0 HA TRP A 18 7.214 2.086 0.930 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.907 0.495 2.191 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.025 1.425 3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.764 1.854 2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.104 4.287 1.467 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.437 3.886 1.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.458 6.775 0.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.720 6.287 1.108 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.740 7.734 0.753 1.00 0.00 H new ATOM 331 N ASN A 19 7.273 -1.085 1.858 1.00 0.00 N ATOM 332 CA ASN A 19 8.243 -2.131 2.326 1.00 0.00 C ATOM 333 C ASN A 19 9.334 -2.410 1.272 1.00 0.00 C ATOM 334 O ASN A 19 10.428 -2.823 1.607 1.00 0.00 O ATOM 335 CB ASN A 19 7.400 -3.389 2.566 1.00 0.00 C ATOM 336 CG ASN A 19 7.485 -3.785 4.042 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.380 -4.505 4.440 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.588 -3.340 4.879 1.00 0.00 N ATOM 0 H ASN A 19 6.305 -1.396 1.781 1.00 0.00 H new ATOM 0 HA ASN A 19 8.767 -1.805 3.225 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.363 -3.204 2.287 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.758 -4.205 1.938 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.639 -3.596 5.865 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.836 -2.736 4.547 1.00 0.00 H new ATOM 345 N VAL A 20 9.047 -2.201 0.009 1.00 0.00 N ATOM 346 CA VAL A 20 10.073 -2.472 -1.050 1.00 0.00 C ATOM 347 C VAL A 20 10.911 -1.215 -1.353 1.00 0.00 C ATOM 348 O VAL A 20 12.029 -1.318 -1.822 1.00 0.00 O ATOM 349 CB VAL A 20 9.266 -2.900 -2.285 1.00 0.00 C ATOM 350 CG1 VAL A 20 10.192 -3.047 -3.495 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.588 -4.246 -2.011 1.00 0.00 C ATOM 0 H VAL A 20 8.151 -1.856 -0.334 1.00 0.00 H new ATOM 0 HA VAL A 20 10.783 -3.237 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 20 8.514 -2.139 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.609 -3.351 -4.365 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.678 -2.093 -3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.949 -3.802 -3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.015 -4.550 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.347 -4.998 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.919 -4.149 -1.156 1.00 0.00 H new ATOM 361 N THR A 21 10.386 -0.038 -1.105 1.00 0.00 N ATOM 362 CA THR A 21 11.167 1.208 -1.400 1.00 0.00 C ATOM 363 C THR A 21 11.787 1.793 -0.125 1.00 0.00 C ATOM 364 O THR A 21 12.895 2.295 -0.149 1.00 0.00 O ATOM 365 CB THR A 21 10.153 2.185 -2.008 1.00 0.00 C ATOM 366 OG1 THR A 21 9.639 1.646 -3.222 1.00 0.00 O ATOM 367 CG2 THR A 21 10.830 3.529 -2.292 1.00 0.00 C ATOM 0 H THR A 21 9.456 0.114 -0.714 1.00 0.00 H new ATOM 0 HA THR A 21 11.999 1.007 -2.075 1.00 0.00 H new ATOM 0 HB THR A 21 9.336 2.337 -1.302 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.799 2.096 -3.450 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.104 4.218 -2.724 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.217 3.945 -1.362 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.652 3.382 -2.993 1.00 0.00 H new ATOM 375 N LEU A 22 11.087 1.744 0.981 1.00 0.00 N ATOM 376 CA LEU A 22 11.646 2.312 2.254 1.00 0.00 C ATOM 377 C LEU A 22 12.905 1.551 2.688 1.00 0.00 C ATOM 378 O LEU A 22 13.817 2.127 3.250 1.00 0.00 O ATOM 379 CB LEU A 22 10.543 2.154 3.308 1.00 0.00 C ATOM 380 CG LEU A 22 9.413 3.154 3.037 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.223 2.838 3.946 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.904 4.577 3.319 1.00 0.00 C ATOM 0 H LEU A 22 10.155 1.337 1.061 1.00 0.00 H new ATOM 0 HA LEU A 22 11.935 3.355 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.152 1.137 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.954 2.318 4.304 1.00 0.00 H new ATOM 0 HG LEU A 22 9.107 3.077 1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.419 3.549 3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.869 1.827 3.744 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.532 2.913 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.098 5.285 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.213 4.655 4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.751 4.805 2.671 1.00 0.00 H new ATOM 394 N ARG A 23 12.962 0.267 2.433 1.00 0.00 N ATOM 395 CA ARG A 23 14.166 -0.528 2.833 1.00 0.00 C ATOM 396 C ARG A 23 15.424 0.015 2.129 1.00 0.00 C ATOM 397 O ARG A 23 16.345 0.449 2.791 1.00 0.00 O ATOM 398 CB ARG A 23 13.869 -1.973 2.410 1.00 0.00 C ATOM 399 CG ARG A 23 13.354 -2.765 3.615 1.00 0.00 C ATOM 400 CD ARG A 23 14.524 -3.117 4.541 1.00 0.00 C ATOM 401 NE ARG A 23 15.004 -4.449 4.072 1.00 0.00 N ATOM 402 CZ ARG A 23 16.253 -4.613 3.729 1.00 0.00 C ATOM 403 NH1 ARG A 23 17.138 -4.948 4.632 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.615 -4.442 2.485 1.00 0.00 N ATOM 0 H ARG A 23 12.228 -0.265 1.966 1.00 0.00 H new ATOM 0 HA ARG A 23 14.360 -0.466 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.128 -1.984 1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.771 -2.439 2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.612 -2.179 4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.857 -3.675 3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.314 -2.369 4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.204 -3.157 5.582 1.00 0.00 H new ATOM 0 HE ARG A 23 14.355 -5.234 4.019 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.852 -5.081 5.602 1.00 0.00 H new ATOM 0 HH12 ARG A 23 18.114 -5.077 4.366 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.922 -4.181 1.784 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.590 -4.570 2.216 1.00 0.00 H new ATOM 418 N PRO A 24 15.423 -0.012 0.809 1.00 0.00 N ATOM 419 CA PRO A 24 16.586 0.508 0.043 1.00 0.00 C ATOM 420 C PRO A 24 16.559 2.047 0.014 1.00 0.00 C ATOM 421 O PRO A 24 16.272 2.655 -1.002 1.00 0.00 O ATOM 422 CB PRO A 24 16.382 -0.070 -1.357 1.00 0.00 C ATOM 423 CG PRO A 24 14.909 -0.312 -1.471 1.00 0.00 C ATOM 424 CD PRO A 24 14.370 -0.526 -0.078 1.00 0.00 C ATOM 0 HA PRO A 24 17.547 0.228 0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.728 0.624 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.944 -0.995 -1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.417 0.538 -1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.712 -1.183 -2.095 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.431 0.008 0.070 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.171 -1.581 0.113 1.00 0.00 H new ATOM 432 N GLU A 25 16.853 2.677 1.125 1.00 0.00 N ATOM 433 CA GLU A 25 16.844 4.172 1.170 1.00 0.00 C ATOM 434 C GLU A 25 18.261 4.716 0.939 1.00 0.00 C ATOM 435 O GLU A 25 19.085 4.727 1.837 1.00 0.00 O ATOM 436 CB GLU A 25 16.342 4.526 2.575 1.00 0.00 C ATOM 437 CG GLU A 25 15.432 5.758 2.503 1.00 0.00 C ATOM 438 CD GLU A 25 13.977 5.315 2.313 1.00 0.00 C ATOM 439 OE1 GLU A 25 13.610 5.016 1.187 1.00 0.00 O ATOM 440 OE2 GLU A 25 13.253 5.286 3.294 1.00 0.00 O ATOM 0 H GLU A 25 17.099 2.220 2.003 1.00 0.00 H new ATOM 0 HA GLU A 25 16.212 4.608 0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.797 3.683 3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.187 4.724 3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.527 6.346 3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.738 6.400 1.677 1.00 0.00 H new ATOM 447 N ARG A 26 18.543 5.159 -0.266 1.00 0.00 N ATOM 448 CA ARG A 26 19.901 5.707 -0.593 1.00 0.00 C ATOM 449 C ARG A 26 21.000 4.679 -0.251 1.00 0.00 C ATOM 450 O ARG A 26 20.806 3.513 -0.556 1.00 0.00 O ATOM 451 CB ARG A 26 20.034 6.980 0.257 1.00 0.00 C ATOM 452 CG ARG A 26 20.878 8.014 -0.494 1.00 0.00 C ATOM 453 CD ARG A 26 20.059 8.613 -1.642 1.00 0.00 C ATOM 454 NE ARG A 26 20.127 10.089 -1.441 1.00 0.00 N ATOM 455 CZ ARG A 26 19.041 10.762 -1.164 1.00 0.00 C ATOM 456 NH1 ARG A 26 18.583 10.785 0.061 1.00 0.00 N ATOM 457 NH2 ARG A 26 18.416 11.408 -2.113 1.00 0.00 N ATOM 458 OXT ARG A 26 22.017 5.074 0.300 1.00 0.00 O ATOM 0 H ARG A 26 17.883 5.164 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 26 20.015 5.924 -1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 26 19.047 7.389 0.474 1.00 0.00 H new ATOM 0 HB3 ARG A 26 20.498 6.743 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 26 21.197 8.802 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 26 21.782 7.546 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.471 8.328 -2.610 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.028 8.259 -1.617 1.00 0.00 H new ATOM 0 HE ARG A 26 21.021 10.574 -1.520 1.00 0.00 H new ATOM 0 HH11 ARG A 26 19.073 10.278 0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.736 11.310 0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 26 18.776 11.386 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.568 11.934 -1.899 1.00 0.00 H new TER 472 ARG A 26