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 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.167 K(o=0.17,f=-2.7!) USER MOD Single : A 15 ASN : amide:sc=-0.00919 X(o=-0.0092,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.396 -1.939 -7.770 1.00 0.00 N ATOM 2 CA ARG A 1 -18.639 -0.811 -7.146 1.00 0.00 C ATOM 3 C ARG A 1 -18.684 -0.921 -5.614 1.00 0.00 C ATOM 4 O ARG A 1 -19.668 -1.356 -5.046 1.00 0.00 O ATOM 5 CB ARG A 1 -19.353 0.463 -7.614 1.00 0.00 C ATOM 6 CG ARG A 1 -18.406 1.294 -8.485 1.00 0.00 C ATOM 7 CD ARG A 1 -19.208 2.363 -9.236 1.00 0.00 C ATOM 8 NE ARG A 1 -18.187 3.211 -9.921 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.536 4.353 -10.452 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.511 5.444 -9.730 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.910 4.403 -11.704 1.00 0.00 N ATOM 0 H1 ARG A 1 -19.357 -1.852 -8.806 1.00 0.00 H new ATOM 0 H2 ARG A 1 -18.971 -2.844 -7.482 1.00 0.00 H new ATOM 0 H3 ARG A 1 -20.387 -1.907 -7.457 1.00 0.00 H new ATOM 0 HA ARG A 1 -17.588 -0.816 -7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -20.248 0.203 -8.179 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -19.677 1.047 -6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.644 1.765 -7.865 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.887 0.649 -9.194 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.890 1.910 -9.955 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.815 2.954 -8.550 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.217 2.899 -9.974 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.219 5.403 -8.753 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.783 6.336 -10.144 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.929 3.551 -12.265 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.183 5.294 -12.120 1.00 0.00 H new ATOM 24 N SER A 2 -17.626 -0.527 -4.948 1.00 0.00 N ATOM 25 CA SER A 2 -17.600 -0.604 -3.454 1.00 0.00 C ATOM 26 C SER A 2 -16.734 0.525 -2.877 1.00 0.00 C ATOM 27 O SER A 2 -15.839 1.029 -3.531 1.00 0.00 O ATOM 28 CB SER A 2 -16.987 -1.969 -3.136 1.00 0.00 C ATOM 29 OG SER A 2 -17.837 -2.670 -2.236 1.00 0.00 O ATOM 0 H SER A 2 -16.778 -0.155 -5.375 1.00 0.00 H new ATOM 0 HA SER A 2 -18.593 -0.493 -3.019 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.856 -2.544 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.998 -1.842 -2.696 1.00 0.00 H new ATOM 0 HG SER A 2 -17.447 -3.546 -2.032 1.00 0.00 H new ATOM 35 N ALA A 3 -17.001 0.925 -1.656 1.00 0.00 N ATOM 36 CA ALA A 3 -16.204 2.025 -1.027 1.00 0.00 C ATOM 37 C ALA A 3 -15.125 1.452 -0.097 1.00 0.00 C ATOM 38 O ALA A 3 -14.043 1.998 0.017 1.00 0.00 O ATOM 39 CB ALA A 3 -17.218 2.842 -0.226 1.00 0.00 C ATOM 0 H ALA A 3 -17.738 0.536 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.686 2.628 -1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.710 3.671 0.267 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.982 3.233 -0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.686 2.206 0.525 1.00 0.00 H new ATOM 45 N LEU A 4 -15.410 0.359 0.571 1.00 0.00 N ATOM 46 CA LEU A 4 -14.397 -0.246 1.497 1.00 0.00 C ATOM 47 C LEU A 4 -13.392 -1.117 0.726 1.00 0.00 C ATOM 48 O LEU A 4 -12.297 -1.366 1.193 1.00 0.00 O ATOM 49 CB LEU A 4 -15.204 -1.089 2.497 1.00 0.00 C ATOM 50 CG LEU A 4 -15.895 -2.257 1.779 1.00 0.00 C ATOM 51 CD1 LEU A 4 -15.380 -3.584 2.343 1.00 0.00 C ATOM 52 CD2 LEU A 4 -17.408 -2.166 1.998 1.00 0.00 C ATOM 0 H LEU A 4 -16.298 -0.140 0.516 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.808 0.520 2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.544 -1.472 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.949 -0.465 2.990 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.675 -2.206 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.872 -4.412 1.832 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.303 -3.651 2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.598 -3.635 3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -17.900 -2.995 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.625 -2.216 3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.778 -1.223 1.596 1.00 0.00 H new ATOM 64 N VAL A 5 -13.753 -1.579 -0.447 1.00 0.00 N ATOM 65 CA VAL A 5 -12.815 -2.433 -1.244 1.00 0.00 C ATOM 66 C VAL A 5 -11.643 -1.588 -1.761 1.00 0.00 C ATOM 67 O VAL A 5 -10.497 -1.980 -1.658 1.00 0.00 O ATOM 68 CB VAL A 5 -13.649 -2.980 -2.412 1.00 0.00 C ATOM 69 CG1 VAL A 5 -12.738 -3.713 -3.402 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.699 -3.958 -1.876 1.00 0.00 C ATOM 0 H VAL A 5 -14.656 -1.402 -0.887 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.388 -3.239 -0.648 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.142 -2.150 -2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.335 -4.099 -4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.989 -3.022 -3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.242 -4.541 -2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.291 -4.346 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.201 -4.784 -1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.353 -3.441 -1.174 1.00 0.00 H new ATOM 80 N ASN A 6 -11.924 -0.431 -2.312 1.00 0.00 N ATOM 81 CA ASN A 6 -10.827 0.446 -2.832 1.00 0.00 C ATOM 82 C ASN A 6 -9.889 0.854 -1.690 1.00 0.00 C ATOM 83 O ASN A 6 -8.689 0.933 -1.866 1.00 0.00 O ATOM 84 CB ASN A 6 -11.532 1.674 -3.419 1.00 0.00 C ATOM 85 CG ASN A 6 -10.805 2.123 -4.691 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.643 2.476 -4.648 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.445 2.125 -5.828 1.00 0.00 N ATOM 0 H ASN A 6 -12.866 -0.056 -2.424 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.216 -0.061 -3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.571 1.436 -3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.543 2.483 -2.689 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.970 2.423 -6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.420 1.829 -5.865 1.00 0.00 H new ATOM 94 N SER A 7 -10.426 1.104 -0.517 1.00 0.00 N ATOM 95 CA SER A 7 -9.564 1.496 0.643 1.00 0.00 C ATOM 96 C SER A 7 -8.595 0.356 0.988 1.00 0.00 C ATOM 97 O SER A 7 -7.412 0.571 1.167 1.00 0.00 O ATOM 98 CB SER A 7 -10.537 1.746 1.799 1.00 0.00 C ATOM 99 OG SER A 7 -9.895 2.531 2.796 1.00 0.00 O ATOM 0 H SER A 7 -11.424 1.053 -0.314 1.00 0.00 H new ATOM 0 HA SER A 7 -8.957 2.376 0.429 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.428 2.258 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.866 0.797 2.223 1.00 0.00 H new ATOM 0 HG SER A 7 -10.517 2.693 3.536 1.00 0.00 H new ATOM 105 N TYR A 8 -9.091 -0.857 1.071 1.00 0.00 N ATOM 106 CA TYR A 8 -8.203 -2.019 1.395 1.00 0.00 C ATOM 107 C TYR A 8 -7.233 -2.276 0.227 1.00 0.00 C ATOM 108 O TYR A 8 -6.071 -2.573 0.433 1.00 0.00 O ATOM 109 CB TYR A 8 -9.172 -3.200 1.634 1.00 0.00 C ATOM 110 CG TYR A 8 -8.801 -4.405 0.792 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.716 -5.213 1.156 1.00 0.00 C ATOM 112 CD2 TYR A 8 -9.551 -4.715 -0.348 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.382 -6.328 0.378 1.00 0.00 C ATOM 114 CE2 TYR A 8 -9.219 -5.831 -1.124 1.00 0.00 C ATOM 115 CZ TYR A 8 -8.133 -6.638 -0.762 1.00 0.00 C ATOM 116 OH TYR A 8 -7.802 -7.738 -1.528 1.00 0.00 O ATOM 0 H TYR A 8 -10.073 -1.092 0.928 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.574 -1.854 2.270 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.159 -3.474 2.689 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.190 -2.890 1.398 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.137 -4.976 2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.387 -4.092 -0.629 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.544 -6.950 0.658 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.800 -6.070 -2.002 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.424 -7.811 -2.282 1.00 0.00 H new ATOM 126 N LEU A 9 -7.702 -2.150 -0.994 1.00 0.00 N ATOM 127 CA LEU A 9 -6.809 -2.371 -2.176 1.00 0.00 C ATOM 128 C LEU A 9 -5.745 -1.270 -2.241 1.00 0.00 C ATOM 129 O LEU A 9 -4.579 -1.537 -2.466 1.00 0.00 O ATOM 130 CB LEU A 9 -7.730 -2.300 -3.401 1.00 0.00 C ATOM 131 CG LEU A 9 -7.353 -3.388 -4.418 1.00 0.00 C ATOM 132 CD1 LEU A 9 -5.904 -3.195 -4.876 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.507 -4.773 -3.782 1.00 0.00 C ATOM 0 H LEU A 9 -8.665 -1.904 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.284 -3.325 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.768 -2.426 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.653 -1.317 -3.865 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.017 -3.311 -5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.644 -3.970 -5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.797 -2.215 -5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.238 -3.262 -4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.238 -5.539 -4.509 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.852 -4.850 -2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.541 -4.917 -3.469 1.00 0.00 H new ATOM 145 N TRP A 10 -6.142 -0.036 -2.039 1.00 0.00 N ATOM 146 CA TRP A 10 -5.157 1.092 -2.081 1.00 0.00 C ATOM 147 C TRP A 10 -4.084 0.901 -1.000 1.00 0.00 C ATOM 148 O TRP A 10 -2.923 1.188 -1.216 1.00 0.00 O ATOM 149 CB TRP A 10 -5.975 2.360 -1.816 1.00 0.00 C ATOM 150 CG TRP A 10 -5.097 3.570 -1.923 1.00 0.00 C ATOM 151 CD1 TRP A 10 -5.208 4.677 -1.152 1.00 0.00 C ATOM 152 CD2 TRP A 10 -3.983 3.820 -2.835 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.239 5.587 -1.532 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.459 5.106 -2.564 1.00 0.00 C ATOM 155 CE3 TRP A 10 -3.383 3.064 -3.859 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -2.381 5.624 -3.283 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -2.298 3.582 -4.584 1.00 0.00 C ATOM 158 CH2 TRP A 10 -1.798 4.859 -4.297 1.00 0.00 C ATOM 0 H TRP A 10 -7.105 0.239 -1.847 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.637 1.145 -3.037 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.794 2.430 -2.532 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.423 2.313 -0.823 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.935 4.825 -0.367 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.115 6.503 -1.102 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.760 2.078 -4.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.000 6.609 -3.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.846 2.992 -5.368 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.963 5.252 -4.859 1.00 0.00 H new ATOM 169 N GLN A 11 -4.461 0.412 0.157 1.00 0.00 N ATOM 170 CA GLN A 11 -3.455 0.197 1.241 1.00 0.00 C ATOM 171 C GLN A 11 -2.423 -0.844 0.788 1.00 0.00 C ATOM 172 O GLN A 11 -1.232 -0.619 0.874 1.00 0.00 O ATOM 173 CB GLN A 11 -4.256 -0.313 2.443 1.00 0.00 C ATOM 174 CG GLN A 11 -3.336 -0.443 3.661 1.00 0.00 C ATOM 175 CD GLN A 11 -3.676 -1.725 4.424 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.433 -2.814 3.944 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.235 -1.641 5.600 1.00 0.00 N ATOM 0 H GLN A 11 -5.418 0.154 0.396 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.907 1.106 1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.073 0.373 2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.705 -1.279 2.210 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.294 -0.463 3.342 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.454 0.423 4.313 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.439 -0.727 6.003 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.468 -2.490 6.116 1.00 0.00 H new ATOM 186 N ARG A 12 -2.877 -1.973 0.289 1.00 0.00 N ATOM 187 CA ARG A 12 -1.923 -3.025 -0.193 1.00 0.00 C ATOM 188 C ARG A 12 -1.049 -2.458 -1.321 1.00 0.00 C ATOM 189 O ARG A 12 0.121 -2.771 -1.427 1.00 0.00 O ATOM 190 CB ARG A 12 -2.804 -4.165 -0.715 1.00 0.00 C ATOM 191 CG ARG A 12 -2.710 -5.364 0.233 1.00 0.00 C ATOM 192 CD ARG A 12 -4.118 -5.811 0.636 1.00 0.00 C ATOM 193 NE ARG A 12 -3.917 -6.712 1.808 1.00 0.00 N ATOM 194 CZ ARG A 12 -4.595 -6.516 2.907 1.00 0.00 C ATOM 195 NH1 ARG A 12 -4.291 -5.517 3.696 1.00 0.00 N ATOM 196 NH2 ARG A 12 -5.578 -7.320 3.217 1.00 0.00 N ATOM 0 H ARG A 12 -3.865 -2.210 0.195 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.252 -3.367 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.839 -3.831 -0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.485 -4.455 -1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.182 -6.184 -0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.135 -5.096 1.119 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.743 -4.957 0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.616 -6.332 -0.182 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.250 -7.481 1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.524 -4.890 3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.821 -5.365 4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.814 -8.098 2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.109 -7.169 4.075 1.00 0.00 H new ATOM 210 N TRP A 13 -1.616 -1.611 -2.150 1.00 0.00 N ATOM 211 CA TRP A 13 -0.837 -0.992 -3.269 1.00 0.00 C ATOM 212 C TRP A 13 0.404 -0.287 -2.710 1.00 0.00 C ATOM 213 O TRP A 13 1.515 -0.493 -3.162 1.00 0.00 O ATOM 214 CB TRP A 13 -1.785 0.048 -3.878 1.00 0.00 C ATOM 215 CG TRP A 13 -1.870 -0.116 -5.362 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.956 0.196 -6.100 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.863 -0.605 -6.297 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.688 -0.078 -7.430 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.411 -0.574 -7.602 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.455 -1.072 -6.143 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.677 -0.989 -8.713 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.195 -1.490 -7.259 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.631 -1.450 -8.542 1.00 0.00 C ATOM 0 H TRP A 13 -2.592 -1.321 -2.098 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.502 -1.730 -3.997 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.777 -0.056 -3.439 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.434 1.052 -3.638 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.883 0.595 -5.715 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.352 0.069 -8.190 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.900 -1.109 -5.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.117 -0.954 -9.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.207 -1.845 -7.129 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.206 -1.775 -9.396 1.00 0.00 H new ATOM 234 N GLU A 14 0.205 0.543 -1.723 1.00 0.00 N ATOM 235 CA GLU A 14 1.341 1.285 -1.104 1.00 0.00 C ATOM 236 C GLU A 14 2.112 0.368 -0.145 1.00 0.00 C ATOM 237 O GLU A 14 3.312 0.497 0.013 1.00 0.00 O ATOM 238 CB GLU A 14 0.683 2.442 -0.350 1.00 0.00 C ATOM 239 CG GLU A 14 -0.268 3.194 -1.291 1.00 0.00 C ATOM 240 CD GLU A 14 -0.746 4.482 -0.620 1.00 0.00 C ATOM 241 OE1 GLU A 14 -1.746 4.429 0.077 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.105 5.501 -0.815 1.00 0.00 O ATOM 0 H GLU A 14 -0.708 0.741 -1.314 1.00 0.00 H new ATOM 0 HA GLU A 14 2.063 1.640 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.134 2.062 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.445 3.121 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.240 3.427 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.122 2.564 -1.540 1.00 0.00 H new ATOM 249 N ASN A 15 1.430 -0.564 0.485 1.00 0.00 N ATOM 250 CA ASN A 15 2.114 -1.507 1.428 1.00 0.00 C ATOM 251 C ASN A 15 3.353 -2.107 0.755 1.00 0.00 C ATOM 252 O ASN A 15 4.431 -2.100 1.313 1.00 0.00 O ATOM 253 CB ASN A 15 1.084 -2.603 1.730 1.00 0.00 C ATOM 254 CG ASN A 15 1.184 -3.017 3.201 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.198 -3.019 3.909 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.341 -3.371 3.693 1.00 0.00 N ATOM 0 H ASN A 15 0.426 -0.711 0.385 1.00 0.00 H new ATOM 0 HA ASN A 15 2.447 -1.009 2.338 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.079 -2.241 1.512 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.258 -3.466 1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.416 -3.649 4.672 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.170 -3.370 3.099 1.00 0.00 H new ATOM 263 N TRP A 16 3.205 -2.606 -0.449 1.00 0.00 N ATOM 264 CA TRP A 16 4.377 -3.186 -1.172 1.00 0.00 C ATOM 265 C TRP A 16 5.306 -2.051 -1.625 1.00 0.00 C ATOM 266 O TRP A 16 6.510 -2.135 -1.483 1.00 0.00 O ATOM 267 CB TRP A 16 3.787 -3.929 -2.383 1.00 0.00 C ATOM 268 CG TRP A 16 4.803 -3.994 -3.484 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.794 -4.911 -3.577 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.950 -3.113 -4.636 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.538 -4.650 -4.713 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.058 -3.553 -5.400 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.238 -1.988 -5.090 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.445 -2.900 -6.570 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.625 -1.328 -6.267 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.726 -1.783 -7.006 1.00 0.00 C ATOM 0 H TRP A 16 2.323 -2.636 -0.961 1.00 0.00 H new ATOM 0 HA TRP A 16 4.964 -3.859 -0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.487 -4.936 -2.093 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.890 -3.418 -2.733 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.974 -5.715 -2.879 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.344 -5.201 -5.008 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.388 -1.629 -4.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.294 -3.255 -7.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.071 -0.465 -6.605 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.018 -1.271 -7.911 1.00 0.00 H new ATOM 287 N PHE A 17 4.744 -0.995 -2.170 1.00 0.00 N ATOM 288 CA PHE A 17 5.579 0.154 -2.638 1.00 0.00 C ATOM 289 C PHE A 17 6.484 0.644 -1.505 1.00 0.00 C ATOM 290 O PHE A 17 7.673 0.812 -1.684 1.00 0.00 O ATOM 291 CB PHE A 17 4.576 1.243 -3.038 1.00 0.00 C ATOM 292 CG PHE A 17 5.297 2.349 -3.771 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.553 2.229 -5.142 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.710 3.495 -3.079 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.221 3.255 -5.821 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.378 4.520 -3.758 1.00 0.00 C ATOM 297 CZ PHE A 17 6.633 4.399 -5.130 1.00 0.00 C ATOM 0 H PHE A 17 3.740 -0.882 -2.310 1.00 0.00 H new ATOM 0 HA PHE A 17 6.230 -0.120 -3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.797 0.820 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.083 1.641 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.235 1.345 -5.676 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.513 3.587 -2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.418 3.163 -6.879 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.697 5.403 -3.225 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.148 5.190 -5.655 1.00 0.00 H new ATOM 307 N TRP A 18 5.933 0.861 -0.338 1.00 0.00 N ATOM 308 CA TRP A 18 6.769 1.327 0.809 1.00 0.00 C ATOM 309 C TRP A 18 7.690 0.195 1.271 1.00 0.00 C ATOM 310 O TRP A 18 8.836 0.419 1.596 1.00 0.00 O ATOM 311 CB TRP A 18 5.783 1.705 1.922 1.00 0.00 C ATOM 312 CG TRP A 18 4.951 2.877 1.493 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.625 3.003 1.720 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.360 4.082 0.778 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.189 4.202 1.188 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.221 4.903 0.597 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.592 4.538 0.273 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.302 6.130 -0.061 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.676 5.774 -0.389 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.533 6.567 -0.556 1.00 0.00 C ATOM 0 H TRP A 18 4.942 0.736 -0.130 1.00 0.00 H new ATOM 0 HA TRP A 18 7.400 2.173 0.536 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.139 0.856 2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.327 1.949 2.834 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.006 2.283 2.234 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.224 4.529 1.227 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.479 3.934 0.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.419 6.738 -0.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.627 6.115 -0.771 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.604 7.516 -1.067 1.00 0.00 H new ATOM 331 N ASN A 19 7.201 -1.021 1.293 1.00 0.00 N ATOM 332 CA ASN A 19 8.059 -2.166 1.727 1.00 0.00 C ATOM 333 C ASN A 19 9.252 -2.331 0.775 1.00 0.00 C ATOM 334 O ASN A 19 10.388 -2.318 1.196 1.00 0.00 O ATOM 335 CB ASN A 19 7.150 -3.399 1.674 1.00 0.00 C ATOM 336 CG ASN A 19 7.740 -4.506 2.548 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.542 -5.294 2.091 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.372 -4.601 3.798 1.00 0.00 N ATOM 0 H ASN A 19 6.247 -1.269 1.030 1.00 0.00 H new ATOM 0 HA ASN A 19 8.470 -2.012 2.725 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.149 -3.141 2.021 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.051 -3.747 0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.759 -5.337 4.389 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.698 -3.939 4.183 1.00 0.00 H new ATOM 345 N VAL A 20 9.000 -2.483 -0.503 1.00 0.00 N ATOM 346 CA VAL A 20 10.121 -2.653 -1.485 1.00 0.00 C ATOM 347 C VAL A 20 10.978 -1.375 -1.597 1.00 0.00 C ATOM 348 O VAL A 20 12.124 -1.435 -2.003 1.00 0.00 O ATOM 349 CB VAL A 20 9.440 -2.979 -2.824 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.778 -1.726 -3.406 1.00 0.00 C ATOM 351 CG2 VAL A 20 10.484 -3.502 -3.813 1.00 0.00 C ATOM 0 H VAL A 20 8.065 -2.497 -0.910 1.00 0.00 H new ATOM 0 HA VAL A 20 10.807 -3.441 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 20 8.676 -3.737 -2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.300 -1.974 -4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.028 -1.353 -2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.534 -0.958 -3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.002 -3.733 -4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.249 -2.742 -3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.946 -4.404 -3.411 1.00 0.00 H new ATOM 361 N THR A 21 10.443 -0.228 -1.250 1.00 0.00 N ATOM 362 CA THR A 21 11.248 1.033 -1.353 1.00 0.00 C ATOM 363 C THR A 21 11.994 1.316 -0.041 1.00 0.00 C ATOM 364 O THR A 21 13.106 1.809 -0.050 1.00 0.00 O ATOM 365 CB THR A 21 10.230 2.141 -1.650 1.00 0.00 C ATOM 366 OG1 THR A 21 9.649 1.914 -2.928 1.00 0.00 O ATOM 367 CG2 THR A 21 10.926 3.505 -1.648 1.00 0.00 C ATOM 0 H THR A 21 9.491 -0.110 -0.902 1.00 0.00 H new ATOM 0 HA THR A 21 12.009 0.963 -2.130 1.00 0.00 H new ATOM 0 HB THR A 21 9.456 2.132 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.748 1.545 -2.817 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.196 4.286 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.375 3.683 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.703 3.518 -2.412 1.00 0.00 H new ATOM 375 N LEU A 22 11.393 1.015 1.080 1.00 0.00 N ATOM 376 CA LEU A 22 12.066 1.274 2.393 1.00 0.00 C ATOM 377 C LEU A 22 12.919 0.069 2.809 1.00 0.00 C ATOM 378 O LEU A 22 14.007 0.222 3.330 1.00 0.00 O ATOM 379 CB LEU A 22 10.933 1.499 3.403 1.00 0.00 C ATOM 380 CG LEU A 22 10.076 2.698 2.976 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.734 2.655 3.709 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.801 4.000 3.326 1.00 0.00 C ATOM 0 H LEU A 22 10.464 0.600 1.146 1.00 0.00 H new ATOM 0 HA LEU A 22 12.734 2.133 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.313 0.605 3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.349 1.675 4.395 1.00 0.00 H new ATOM 0 HG LEU A 22 9.907 2.653 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.126 3.507 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.213 1.730 3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.905 2.697 4.785 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.190 4.850 3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.973 4.043 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.757 4.035 2.804 1.00 0.00 H new ATOM 394 N ARG A 23 12.429 -1.122 2.586 1.00 0.00 N ATOM 395 CA ARG A 23 13.200 -2.347 2.969 1.00 0.00 C ATOM 396 C ARG A 23 12.805 -3.525 2.064 1.00 0.00 C ATOM 397 O ARG A 23 11.866 -4.241 2.357 1.00 0.00 O ATOM 398 CB ARG A 23 12.806 -2.623 4.426 1.00 0.00 C ATOM 399 CG ARG A 23 14.037 -3.066 5.227 1.00 0.00 C ATOM 400 CD ARG A 23 14.890 -1.844 5.594 1.00 0.00 C ATOM 401 NE ARG A 23 14.078 -1.083 6.589 1.00 0.00 N ATOM 402 CZ ARG A 23 14.483 -0.987 7.827 1.00 0.00 C ATOM 403 NH1 ARG A 23 14.233 -1.954 8.671 1.00 0.00 N ATOM 404 NH2 ARG A 23 15.137 0.074 8.219 1.00 0.00 N ATOM 0 H ARG A 23 11.523 -1.302 2.153 1.00 0.00 H new ATOM 0 HA ARG A 23 14.276 -2.213 2.859 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.376 -1.726 4.871 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.039 -3.397 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.724 -3.587 6.132 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.628 -3.770 4.642 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.848 -2.146 6.016 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.106 -1.237 4.715 1.00 0.00 H new ATOM 0 HE ARG A 23 13.206 -0.638 6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.723 -2.781 8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.548 -1.881 9.638 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.331 0.827 7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.454 0.150 9.186 1.00 0.00 H new ATOM 418 N PRO A 24 13.533 -3.681 0.980 1.00 0.00 N ATOM 419 CA PRO A 24 13.249 -4.777 0.017 1.00 0.00 C ATOM 420 C PRO A 24 13.709 -6.138 0.573 1.00 0.00 C ATOM 421 O PRO A 24 14.661 -6.731 0.095 1.00 0.00 O ATOM 422 CB PRO A 24 14.056 -4.382 -1.219 1.00 0.00 C ATOM 423 CG PRO A 24 15.165 -3.518 -0.707 1.00 0.00 C ATOM 424 CD PRO A 24 14.673 -2.856 0.557 1.00 0.00 C ATOM 0 HA PRO A 24 12.186 -4.894 -0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.447 -5.261 -1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.437 -3.844 -1.937 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.055 -4.114 -0.507 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.443 -2.770 -1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.450 -2.830 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.371 -1.825 0.374 1.00 0.00 H new ATOM 432 N GLU A 25 13.027 -6.639 1.574 1.00 0.00 N ATOM 433 CA GLU A 25 13.405 -7.962 2.162 1.00 0.00 C ATOM 434 C GLU A 25 12.534 -9.070 1.555 1.00 0.00 C ATOM 435 O GLU A 25 13.017 -10.136 1.222 1.00 0.00 O ATOM 436 CB GLU A 25 13.138 -7.826 3.664 1.00 0.00 C ATOM 437 CG GLU A 25 14.294 -7.070 4.325 1.00 0.00 C ATOM 438 CD GLU A 25 14.134 -7.116 5.848 1.00 0.00 C ATOM 439 OE1 GLU A 25 14.616 -8.063 6.447 1.00 0.00 O ATOM 440 OE2 GLU A 25 13.533 -6.201 6.388 1.00 0.00 O ATOM 0 H GLU A 25 12.223 -6.188 2.010 1.00 0.00 H new ATOM 0 HA GLU A 25 14.444 -8.224 1.961 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.201 -7.295 3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 25 13.030 -8.812 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.246 -7.515 4.036 1.00 0.00 H new ATOM 0 HG3 GLU A 25 14.309 -6.036 3.982 1.00 0.00 H new ATOM 447 N ARG A 26 11.255 -8.821 1.409 1.00 0.00 N ATOM 448 CA ARG A 26 10.342 -9.847 0.821 1.00 0.00 C ATOM 449 C ARG A 26 9.098 -9.171 0.228 1.00 0.00 C ATOM 450 O ARG A 26 8.415 -8.475 0.963 1.00 0.00 O ATOM 451 CB ARG A 26 9.959 -10.763 1.988 1.00 0.00 C ATOM 452 CG ARG A 26 9.539 -12.136 1.448 1.00 0.00 C ATOM 453 CD ARG A 26 8.105 -12.451 1.889 1.00 0.00 C ATOM 454 NE ARG A 26 7.235 -11.610 1.015 1.00 0.00 N ATOM 455 CZ ARG A 26 6.736 -12.105 -0.087 1.00 0.00 C ATOM 456 NH1 ARG A 26 5.806 -13.023 -0.029 1.00 0.00 N ATOM 457 NH2 ARG A 26 7.166 -11.678 -1.245 1.00 0.00 N ATOM 458 OXT ARG A 26 8.851 -9.364 -0.949 1.00 0.00 O ATOM 0 H ARG A 26 10.803 -7.946 1.674 1.00 0.00 H new ATOM 0 HA ARG A 26 10.815 -10.404 0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.802 -10.872 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.143 -10.320 2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.605 -12.145 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.219 -12.905 1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.879 -13.510 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.955 -12.212 2.942 1.00 0.00 H new ATOM 0 HE ARG A 26 7.029 -10.646 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.470 -13.352 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.416 -13.409 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.889 -10.960 -1.287 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.778 -12.063 -2.106 1.00 0.00 H new TER 472 ARG A 26