USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.528 X(o=-0.53,f=-0.83) USER MOD Single : A 18 SER OG : rot 67:sc= 0.585 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.228) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0145 (180deg=-0.174) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -8.303 13.693 -6.789 1.00 0.00 N ATOM 18 CA LEU A 2 -7.280 13.099 -5.933 1.00 0.00 C ATOM 19 C LEU A 2 -7.139 13.853 -4.620 1.00 0.00 C ATOM 20 O LEU A 2 -6.152 13.705 -3.905 1.00 0.00 O ATOM 21 CB LEU A 2 -5.941 13.026 -6.664 1.00 0.00 C ATOM 22 CG LEU A 2 -4.959 14.195 -6.457 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.691 15.519 -6.265 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.040 13.909 -5.275 1.00 0.00 C ATOM 0 HA LEU A 2 -7.599 12.085 -5.694 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.440 12.107 -6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.144 12.940 -7.732 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.354 14.287 -7.359 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.965 16.319 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.296 15.731 -7.146 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.336 15.454 -5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.351 14.743 -5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.637 13.782 -4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.473 12.998 -5.467 1.00 0.00 H new ATOM 36 N SER A 3 -8.158 14.621 -4.283 1.00 0.00 N ATOM 37 CA SER A 3 -8.165 15.360 -3.026 1.00 0.00 C ATOM 38 C SER A 3 -8.403 14.371 -1.899 1.00 0.00 C ATOM 39 O SER A 3 -8.724 14.735 -0.768 1.00 0.00 O ATOM 40 CB SER A 3 -9.258 16.432 -3.034 1.00 0.00 C ATOM 41 OG SER A 3 -8.698 17.733 -3.069 1.00 0.00 O ATOM 0 H SER A 3 -8.991 14.752 -4.857 1.00 0.00 H new ATOM 0 HA SER A 3 -7.209 15.866 -2.888 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.906 16.288 -3.899 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.882 16.325 -2.147 1.00 0.00 H new ATOM 0 HG SER A 3 -9.417 18.399 -3.075 1.00 0.00 H new ATOM 47 N ARG A 4 -8.263 13.106 -2.262 1.00 0.00 N ATOM 48 CA ARG A 4 -8.470 11.995 -1.378 1.00 0.00 C ATOM 49 C ARG A 4 -7.157 11.307 -1.060 1.00 0.00 C ATOM 50 O ARG A 4 -6.965 10.755 0.023 1.00 0.00 O ATOM 51 CB ARG A 4 -9.409 11.034 -2.097 1.00 0.00 C ATOM 52 CG ARG A 4 -8.703 9.940 -2.901 1.00 0.00 C ATOM 53 CD ARG A 4 -9.513 9.555 -4.125 1.00 0.00 C ATOM 54 NE ARG A 4 -10.178 8.262 -3.963 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.323 8.088 -3.307 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.942 9.122 -2.750 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.853 6.877 -3.209 1.00 0.00 N ATOM 0 H ARG A 4 -7.995 12.828 -3.206 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.895 12.329 -0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.060 10.563 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.049 11.606 -2.769 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.717 10.289 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.549 9.063 -2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.260 10.324 -4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.858 9.518 -4.995 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.736 7.442 -4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.540 10.057 -2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.819 8.982 -2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.383 6.079 -3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.730 6.743 -2.706 1.00 0.00 H new ATOM 71 N GLY A 5 -6.276 11.317 -2.043 1.00 0.00 N ATOM 72 CA GLY A 5 -5.000 10.663 -1.898 1.00 0.00 C ATOM 73 C GLY A 5 -5.098 9.213 -2.305 1.00 0.00 C ATOM 74 O GLY A 5 -4.537 8.338 -1.647 1.00 0.00 O ATOM 0 H GLY A 5 -6.424 11.770 -2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.254 11.169 -2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.664 10.734 -0.864 1.00 0.00 H new ATOM 78 N LYS A 6 -5.818 8.957 -3.402 1.00 0.00 N ATOM 79 CA LYS A 6 -5.989 7.594 -3.896 1.00 0.00 C ATOM 80 C LYS A 6 -4.654 6.943 -4.163 1.00 0.00 C ATOM 81 O LYS A 6 -4.560 5.725 -4.289 1.00 0.00 O ATOM 82 CB LYS A 6 -6.856 7.530 -5.134 1.00 0.00 C ATOM 83 CG LYS A 6 -6.688 8.698 -6.100 1.00 0.00 C ATOM 84 CD LYS A 6 -5.330 8.673 -6.785 1.00 0.00 C ATOM 85 CE LYS A 6 -5.467 8.543 -8.294 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.824 7.155 -8.699 1.00 0.00 N ATOM 0 H LYS A 6 -6.287 9.672 -3.958 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.503 7.043 -3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.636 6.604 -5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.900 7.480 -4.826 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.476 8.663 -6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.805 9.637 -5.559 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.784 9.586 -6.546 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.742 7.840 -6.399 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.231 9.234 -8.650 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.530 8.831 -8.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.908 7.106 -9.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.082 6.499 -8.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.731 6.889 -8.265 1.00 0.00 H new ATOM 100 N LYS A 7 -3.610 7.755 -4.191 1.00 0.00 N ATOM 101 CA LYS A 7 -2.262 7.238 -4.367 1.00 0.00 C ATOM 102 C LYS A 7 -2.041 6.125 -3.355 1.00 0.00 C ATOM 103 O LYS A 7 -1.208 5.237 -3.525 1.00 0.00 O ATOM 104 CB LYS A 7 -1.239 8.340 -4.136 1.00 0.00 C ATOM 105 CG LYS A 7 -1.541 9.229 -2.936 1.00 0.00 C ATOM 106 CD LYS A 7 -0.935 8.671 -1.658 1.00 0.00 C ATOM 107 CE LYS A 7 -1.689 9.155 -0.430 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.191 10.477 0.042 1.00 0.00 N ATOM 0 H LYS A 7 -3.668 8.769 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.144 6.861 -5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.257 7.887 -4.000 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.183 8.961 -5.030 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.151 10.230 -3.117 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.620 9.325 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.951 7.582 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.110 8.972 -1.587 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.751 9.229 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.588 8.422 0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.731 10.772 0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.183 10.401 0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.311 11.183 -0.713 1.00 0.00 H new ATOM 122 N TRP A 8 -2.841 6.201 -2.309 1.00 0.00 N ATOM 123 CA TRP A 8 -2.835 5.221 -1.231 1.00 0.00 C ATOM 124 C TRP A 8 -3.520 3.973 -1.705 1.00 0.00 C ATOM 125 O TRP A 8 -3.061 2.871 -1.448 1.00 0.00 O ATOM 126 CB TRP A 8 -3.551 5.734 0.023 1.00 0.00 C ATOM 127 CG TRP A 8 -5.032 5.457 0.032 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.933 5.935 -0.857 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.773 4.638 0.947 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.193 5.501 -0.554 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.126 4.706 0.558 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.435 3.867 2.060 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.133 4.036 1.246 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.434 3.202 2.740 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.767 3.295 2.335 1.00 0.00 C ATOM 0 H TRP A 8 -3.521 6.950 -2.179 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.796 5.024 -0.965 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.099 5.274 0.902 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.391 6.809 0.108 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.689 6.573 -1.693 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.042 5.731 -1.071 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.407 3.792 2.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.164 4.099 0.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.181 2.599 3.600 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.526 2.769 2.895 1.00 0.00 H new ATOM 146 N THR A 9 -4.622 4.185 -2.426 1.00 0.00 N ATOM 147 CA THR A 9 -5.416 3.105 -2.977 1.00 0.00 C ATOM 148 C THR A 9 -4.495 2.198 -3.741 1.00 0.00 C ATOM 149 O THR A 9 -4.699 1.000 -3.822 1.00 0.00 O ATOM 150 CB THR A 9 -6.522 3.652 -3.883 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.794 3.198 -3.452 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.363 3.259 -5.334 1.00 0.00 C ATOM 0 H THR A 9 -4.983 5.115 -2.640 1.00 0.00 H new ATOM 0 HA THR A 9 -5.904 2.550 -2.176 1.00 0.00 H new ATOM 0 HB THR A 9 -6.442 4.737 -3.809 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.488 3.560 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.181 3.681 -5.917 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.414 3.639 -5.712 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.379 2.173 -5.421 1.00 0.00 H new ATOM 160 N GLU A 10 -3.445 2.797 -4.245 1.00 0.00 N ATOM 161 CA GLU A 10 -2.413 2.083 -4.949 1.00 0.00 C ATOM 162 C GLU A 10 -1.941 0.929 -4.079 1.00 0.00 C ATOM 163 O GLU A 10 -1.671 -0.173 -4.555 1.00 0.00 O ATOM 164 CB GLU A 10 -1.287 3.083 -5.233 1.00 0.00 C ATOM 165 CG GLU A 10 0.046 2.760 -4.562 1.00 0.00 C ATOM 166 CD GLU A 10 0.866 1.733 -5.322 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.390 0.590 -5.483 1.00 0.00 O ATOM 168 OE2 GLU A 10 1.992 2.068 -5.746 1.00 0.00 O ATOM 0 H GLU A 10 -3.283 3.802 -4.177 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.766 1.664 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.131 3.136 -6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.610 4.072 -4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.627 3.677 -4.462 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.142 2.391 -3.554 1.00 0.00 H new ATOM 175 N LYS A 11 -1.874 1.213 -2.788 1.00 0.00 N ATOM 176 CA LYS A 11 -1.464 0.248 -1.796 1.00 0.00 C ATOM 177 C LYS A 11 -2.546 -0.760 -1.536 1.00 0.00 C ATOM 178 O LYS A 11 -2.276 -1.900 -1.190 1.00 0.00 O ATOM 179 CB LYS A 11 -1.171 0.952 -0.508 1.00 0.00 C ATOM 180 CG LYS A 11 -0.178 2.069 -0.676 1.00 0.00 C ATOM 181 CD LYS A 11 -0.214 3.048 0.493 1.00 0.00 C ATOM 182 CE LYS A 11 -1.123 2.562 1.617 1.00 0.00 C ATOM 183 NZ LYS A 11 -0.955 3.368 2.859 1.00 0.00 N ATOM 0 H LYS A 11 -2.106 2.128 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.579 -0.263 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.098 1.353 -0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.786 0.234 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.825 1.652 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.387 2.603 -1.603 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.796 3.189 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.560 4.020 0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.162 2.612 1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.906 1.516 1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.591 3.004 3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.030 3.300 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.187 4.362 2.662 1.00 0.00 H new ATOM 197 N LEU A 12 -3.770 -0.344 -1.707 1.00 0.00 N ATOM 198 CA LEU A 12 -4.877 -1.242 -1.489 1.00 0.00 C ATOM 199 C LEU A 12 -5.207 -1.857 -2.800 1.00 0.00 C ATOM 200 O LEU A 12 -5.595 -3.020 -2.893 1.00 0.00 O ATOM 201 CB LEU A 12 -6.087 -0.607 -0.854 1.00 0.00 C ATOM 202 CG LEU A 12 -6.009 0.853 -0.483 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.699 1.026 0.831 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.576 1.352 -0.407 1.00 0.00 C ATOM 0 H LEU A 12 -4.028 0.600 -1.994 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.570 -1.992 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.927 -0.733 -1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.323 -1.169 0.050 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.496 1.446 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.660 2.074 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.739 0.714 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.202 0.417 1.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.572 2.408 -0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.032 0.783 0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.094 1.224 -1.376 1.00 0.00 H new ATOM 216 N ALA A 13 -4.910 -1.101 -3.833 1.00 0.00 N ATOM 217 CA ALA A 13 -5.038 -1.630 -5.151 1.00 0.00 C ATOM 218 C ALA A 13 -4.078 -2.803 -5.202 1.00 0.00 C ATOM 219 O ALA A 13 -4.174 -3.677 -6.064 1.00 0.00 O ATOM 220 CB ALA A 13 -4.710 -0.585 -6.209 1.00 0.00 C ATOM 0 H ALA A 13 -4.585 -0.136 -3.778 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.061 -1.939 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.818 -1.025 -7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.392 0.260 -6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.684 -0.241 -6.075 1.00 0.00 H new ATOM 226 N ARG A 14 -3.151 -2.818 -4.218 1.00 0.00 N ATOM 227 CA ARG A 14 -2.184 -3.891 -4.110 1.00 0.00 C ATOM 228 C ARG A 14 -2.396 -4.693 -2.827 1.00 0.00 C ATOM 229 O ARG A 14 -1.868 -5.796 -2.690 1.00 0.00 O ATOM 230 CB ARG A 14 -0.790 -3.301 -4.076 1.00 0.00 C ATOM 231 CG ARG A 14 -0.616 -2.413 -2.869 1.00 0.00 C ATOM 232 CD ARG A 14 0.549 -2.826 -2.011 1.00 0.00 C ATOM 233 NE ARG A 14 1.758 -3.077 -2.792 1.00 0.00 N ATOM 234 CZ ARG A 14 2.382 -2.152 -3.526 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.936 -0.902 -3.565 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.465 -2.482 -4.217 1.00 0.00 N ATOM 0 H ARG A 14 -3.066 -2.097 -3.501 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.309 -4.551 -4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.051 -4.102 -4.054 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.610 -2.727 -4.985 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.474 -1.383 -3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.528 -2.434 -2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.750 -2.046 -1.277 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.286 -3.726 -1.455 1.00 0.00 H new ATOM 0 HE ARG A 14 2.150 -4.018 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.108 -0.639 -3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.421 -0.205 -4.129 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.818 -3.439 -4.186 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.945 -1.779 -4.779 1.00 0.00 H new ATOM 250 N PHE A 15 -3.136 -4.126 -1.867 1.00 0.00 N ATOM 251 CA PHE A 15 -3.347 -4.816 -0.594 1.00 0.00 C ATOM 252 C PHE A 15 -4.813 -5.108 -0.325 1.00 0.00 C ATOM 253 O PHE A 15 -5.153 -6.167 0.203 1.00 0.00 O ATOM 254 CB PHE A 15 -2.682 -4.052 0.560 1.00 0.00 C ATOM 255 CG PHE A 15 -3.334 -2.788 1.007 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.660 -2.737 1.383 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.577 -1.638 1.090 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.213 -1.572 1.817 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.114 -0.476 1.536 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.441 -0.430 1.904 1.00 0.00 C ATOM 0 H PHE A 15 -3.587 -3.215 -1.945 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.861 -5.789 -0.668 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.621 -4.722 1.418 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.659 -3.818 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.265 -3.630 1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.539 -1.664 0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.256 -1.540 2.094 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.503 0.412 1.603 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.875 0.493 2.258 1.00 0.00 H new ATOM 270 N GLN A 16 -5.680 -4.187 -0.710 1.00 0.00 N ATOM 271 CA GLN A 16 -7.118 -4.367 -0.543 1.00 0.00 C ATOM 272 C GLN A 16 -7.529 -5.782 -0.962 1.00 0.00 C ATOM 273 O GLN A 16 -8.525 -6.329 -0.489 1.00 0.00 O ATOM 274 CB GLN A 16 -7.848 -3.323 -1.387 1.00 0.00 C ATOM 275 CG GLN A 16 -8.242 -3.800 -2.778 1.00 0.00 C ATOM 276 CD GLN A 16 -9.631 -4.407 -2.817 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.797 -5.586 -3.131 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.638 -3.602 -2.496 1.00 0.00 N ATOM 0 H GLN A 16 -5.415 -3.302 -1.143 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.385 -4.236 0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.747 -3.009 -0.856 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.212 -2.444 -1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.197 -2.960 -3.472 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.518 -4.538 -3.123 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.454 -2.631 -2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.595 -3.955 -2.504 1.00 0.00 H new ATOM 287 N ARG A 17 -6.722 -6.354 -1.848 1.00 0.00 N ATOM 288 CA ARG A 17 -6.921 -7.701 -2.365 1.00 0.00 C ATOM 289 C ARG A 17 -7.312 -8.677 -1.265 1.00 0.00 C ATOM 290 O ARG A 17 -7.998 -9.669 -1.511 1.00 0.00 O ATOM 291 CB ARG A 17 -5.630 -8.172 -3.036 1.00 0.00 C ATOM 292 CG ARG A 17 -4.371 -7.529 -2.457 1.00 0.00 C ATOM 293 CD ARG A 17 -3.154 -8.407 -2.662 1.00 0.00 C ATOM 294 NE ARG A 17 -2.886 -8.651 -4.078 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.137 -9.656 -4.528 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.583 -10.513 -3.680 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.942 -9.805 -5.832 1.00 0.00 N ATOM 0 H ARG A 17 -5.900 -5.888 -2.232 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.738 -7.673 -3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.553 -9.255 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.683 -7.952 -4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.206 -6.561 -2.929 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.512 -7.344 -1.392 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.285 -7.934 -2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.304 -9.359 -2.152 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.297 -8.015 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.730 -10.404 -2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.011 -11.280 -4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.366 -9.150 -6.489 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.368 -10.575 -6.177 1.00 0.00 H new ATOM 311 N SER A 18 -6.869 -8.388 -0.050 1.00 0.00 N ATOM 312 CA SER A 18 -7.166 -9.240 1.097 1.00 0.00 C ATOM 313 C SER A 18 -8.665 -9.439 1.279 1.00 0.00 C ATOM 314 O SER A 18 -9.094 -10.318 2.026 1.00 0.00 O ATOM 315 CB SER A 18 -6.587 -8.646 2.370 1.00 0.00 C ATOM 316 OG SER A 18 -5.298 -8.102 2.147 1.00 0.00 O ATOM 0 H SER A 18 -6.302 -7.569 0.169 1.00 0.00 H new ATOM 0 HA SER A 18 -6.707 -10.209 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.252 -7.868 2.745 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.531 -9.416 3.140 1.00 0.00 H new ATOM 0 HG SER A 18 -5.370 -7.321 1.559 1.00 0.00 H new ATOM 322 N SER A 19 -9.463 -8.630 0.588 1.00 0.00 N ATOM 323 CA SER A 19 -10.916 -8.735 0.675 1.00 0.00 C ATOM 324 C SER A 19 -11.385 -10.162 0.386 1.00 0.00 C ATOM 325 O SER A 19 -12.552 -10.495 0.592 1.00 0.00 O ATOM 326 CB SER A 19 -11.569 -7.766 -0.311 1.00 0.00 C ATOM 327 OG SER A 19 -12.420 -6.852 0.358 1.00 0.00 O ATOM 0 H SER A 19 -9.129 -7.896 -0.037 1.00 0.00 H new ATOM 0 HA SER A 19 -11.214 -8.477 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.797 -7.219 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.142 -8.326 -1.050 1.00 0.00 H new ATOM 0 HG SER A 19 -12.823 -6.243 -0.295 1.00 0.00 H new ATOM 333 N ALA A 20 -10.469 -11.000 -0.094 1.00 0.00 N ATOM 334 CA ALA A 20 -10.789 -12.387 -0.411 1.00 0.00 C ATOM 335 C ALA A 20 -11.213 -13.151 0.834 1.00 0.00 C ATOM 336 O ALA A 20 -12.097 -14.005 0.787 1.00 0.00 O ATOM 337 CB ALA A 20 -9.597 -13.064 -1.065 1.00 0.00 C ATOM 0 H ALA A 20 -9.499 -10.741 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.626 -12.391 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.848 -14.099 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.339 -12.538 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.747 -13.041 -0.384 1.00 0.00 H new ATOM 343 N LYS A 21 -10.590 -12.812 1.949 1.00 0.00 N ATOM 344 CA LYS A 21 -10.902 -13.429 3.221 1.00 0.00 C ATOM 345 C LYS A 21 -11.200 -12.356 4.245 1.00 0.00 C ATOM 346 O LYS A 21 -10.454 -12.141 5.202 1.00 0.00 O ATOM 347 CB LYS A 21 -9.754 -14.291 3.708 1.00 0.00 C ATOM 348 CG LYS A 21 -9.121 -15.146 2.621 1.00 0.00 C ATOM 349 CD LYS A 21 -7.736 -15.625 3.027 1.00 0.00 C ATOM 350 CE LYS A 21 -7.417 -16.981 2.418 1.00 0.00 C ATOM 351 NZ LYS A 21 -7.694 -17.012 0.955 1.00 0.00 N ATOM 0 H LYS A 21 -9.857 -12.104 1.996 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.775 -14.067 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.989 -13.648 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.114 -14.942 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.759 -16.006 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.052 -14.571 1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.990 -14.897 2.709 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.676 -15.689 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.368 -17.220 2.594 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.007 -17.750 2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.294 -17.880 0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.722 -16.995 0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.260 -16.183 0.502 1.00 0.00 H new ATOM 365 N LYS A 22 -12.299 -11.696 4.016 1.00 0.00 N ATOM 366 CA LYS A 22 -12.765 -10.620 4.884 1.00 0.00 C ATOM 367 C LYS A 22 -14.031 -11.023 5.641 1.00 0.00 C ATOM 368 O LYS A 22 -14.569 -10.239 6.422 1.00 0.00 O ATOM 369 CB LYS A 22 -13.032 -9.357 4.063 1.00 0.00 C ATOM 370 CG LYS A 22 -13.218 -8.109 4.909 1.00 0.00 C ATOM 371 CD LYS A 22 -12.021 -7.865 5.816 1.00 0.00 C ATOM 372 CE LYS A 22 -11.533 -6.428 5.723 1.00 0.00 C ATOM 373 NZ LYS A 22 -12.606 -5.452 6.060 1.00 0.00 N ATOM 0 H LYS A 22 -12.910 -11.880 3.220 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.981 -10.419 5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -12.202 -9.199 3.375 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.924 -9.510 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -13.365 -7.246 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -14.119 -8.209 5.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.293 -8.092 6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.212 -8.543 5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.689 -6.287 6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.169 -6.233 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.178 -4.535 6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.239 -5.336 5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.151 -5.803 6.873 1.00 0.00 H new ATOM 387 N LYS A 23 -14.498 -12.249 5.416 1.00 0.00 N ATOM 388 CA LYS A 23 -15.688 -12.746 6.086 1.00 0.00 C ATOM 389 C LYS A 23 -15.473 -14.179 6.554 1.00 0.00 C ATOM 390 O LYS A 23 -16.222 -15.087 6.191 1.00 0.00 O ATOM 391 CB LYS A 23 -16.897 -12.674 5.150 1.00 0.00 C ATOM 392 CG LYS A 23 -17.151 -11.282 4.593 1.00 0.00 C ATOM 393 CD LYS A 23 -16.973 -11.240 3.083 1.00 0.00 C ATOM 394 CE LYS A 23 -18.198 -11.778 2.364 1.00 0.00 C ATOM 395 NZ LYS A 23 -17.831 -12.557 1.149 1.00 0.00 N ATOM 0 H LYS A 23 -14.067 -12.914 4.774 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.881 -12.118 6.956 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -16.747 -13.366 4.322 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -17.784 -13.009 5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -18.162 -10.966 4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.468 -10.573 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.785 -10.214 2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.098 -11.826 2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.768 -12.412 3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.847 -10.949 2.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.695 -12.907 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.309 -11.946 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.233 -13.363 1.421 1.00 0.00 H new ATOM 409 N ARG A 24 -14.442 -14.371 7.364 1.00 0.00 N ATOM 410 CA ARG A 24 -14.113 -15.690 7.890 1.00 0.00 C ATOM 411 C ARG A 24 -12.957 -15.608 8.883 1.00 0.00 C ATOM 412 O ARG A 24 -12.277 -14.561 8.911 1.00 0.00 O ATOM 413 CB ARG A 24 -13.753 -16.642 6.749 1.00 0.00 C ATOM 414 CG ARG A 24 -12.520 -16.216 5.968 1.00 0.00 C ATOM 415 CD ARG A 24 -11.596 -17.393 5.696 1.00 0.00 C ATOM 416 NE ARG A 24 -12.272 -18.463 4.966 1.00 0.00 N ATOM 417 CZ ARG A 24 -11.707 -19.631 4.670 1.00 0.00 C ATOM 418 NH1 ARG A 24 -10.456 -19.883 5.039 1.00 0.00 N ATOM 419 NH2 ARG A 24 -12.393 -20.549 4.004 1.00 0.00 N ATOM 420 OXT ARG A 24 -12.743 -16.590 9.624 1.00 0.00 O ATOM 0 H ARG A 24 -13.816 -13.627 7.673 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.990 -16.074 8.412 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.588 -17.639 7.157 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.599 -16.713 6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.825 -15.766 5.023 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.981 -15.451 6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.734 -17.052 5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.217 -17.782 6.641 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.234 -18.305 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.924 -19.180 5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.027 -20.780 4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.354 -20.360 3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.960 -21.444 3.777 1.00 0.00 H new