USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 53 MET CE :methyl -165:sc= -1.92! (180deg=-2.75!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.359 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.655 K(o=0.65,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -2.32! C(o=-3.7!,f=-2.3!) USER MOD Single : A 67 GLN : amide:sc= -0.316 X(o=-0.32,f=0) USER MOD Single : A 70 MET CE :methyl 176:sc= -0.0937 (180deg=-0.17) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.735 0.885 4.472 1.00 43.45 C HETATM 2 O ACE A 52 -1.480 1.347 3.594 1.00 1.20 O HETATM 3 CH3 ACE A 52 0.274 -0.171 4.135 1.00 34.31 C HETATM 0 H1 ACE A 52 1.275 0.195 4.365 1.00 34.31 H new HETATM 0 H2 ACE A 52 0.072 -1.068 4.721 1.00 34.31 H new HETATM 0 H3 ACE A 52 0.210 -0.410 3.073 1.00 34.31 H new ATOM 7 N MET A 53 -0.772 1.286 5.726 1.00 40.34 N ATOM 8 CA MET A 53 -1.725 2.272 6.179 1.00 74.44 C ATOM 9 C MET A 53 -1.170 3.105 7.318 1.00 72.22 C ATOM 10 O MET A 53 -0.829 2.584 8.384 1.00 52.34 O ATOM 11 CB MET A 53 -3.037 1.594 6.603 1.00 22.44 C ATOM 12 CG MET A 53 -4.053 2.532 7.247 1.00 43.15 C ATOM 13 SD MET A 53 -5.610 1.708 7.622 1.00 75.30 S ATOM 14 CE MET A 53 -6.188 1.366 5.960 1.00 22.30 C ATOM 0 H MET A 53 -0.146 0.939 6.453 1.00 40.34 H new ATOM 0 HA MET A 53 -1.926 2.944 5.345 1.00 74.44 H new ATOM 0 HB2 MET A 53 -3.492 1.132 5.727 1.00 22.44 H new ATOM 0 HB3 MET A 53 -2.807 0.791 7.304 1.00 22.44 H new ATOM 0 HG2 MET A 53 -3.633 2.943 8.165 1.00 43.15 H new ATOM 0 HG3 MET A 53 -4.242 3.372 6.579 1.00 43.15 H new ATOM 0 HE1 MET A 53 -7.246 1.103 5.989 1.00 22.30 H new ATOM 0 HE2 MET A 53 -6.051 2.250 5.338 1.00 22.30 H new ATOM 0 HE3 MET A 53 -5.620 0.536 5.541 1.00 22.30 H new ATOM 24 N THR A 54 -1.045 4.373 7.074 1.00 5.31 N ATOM 25 CA THR A 54 -0.661 5.313 8.087 1.00 20.52 C ATOM 26 C THR A 54 -1.922 5.926 8.699 1.00 15.13 C ATOM 27 O THR A 54 -3.049 5.538 8.340 1.00 3.23 O ATOM 28 CB THR A 54 0.170 6.432 7.465 1.00 1.03 C ATOM 29 OG1 THR A 54 -0.575 7.016 6.376 1.00 52.13 O ATOM 30 CG2 THR A 54 1.509 5.904 6.972 1.00 73.34 C ATOM 0 H THR A 54 -1.208 4.791 6.158 1.00 5.31 H new ATOM 0 HA THR A 54 -0.075 4.801 8.851 1.00 20.52 H new ATOM 0 HB THR A 54 0.373 7.192 8.220 1.00 1.03 H new ATOM 0 HG1 THR A 54 -0.050 7.738 5.971 1.00 52.13 H new ATOM 0 HG21 THR A 54 2.083 6.720 6.533 1.00 73.34 H new ATOM 0 HG22 THR A 54 2.063 5.480 7.809 1.00 73.34 H new ATOM 0 HG23 THR A 54 1.341 5.133 6.220 1.00 73.34 H new ATOM 38 N ARG A 55 -1.744 6.904 9.560 1.00 30.43 N ATOM 39 CA ARG A 55 -2.856 7.608 10.179 1.00 23.42 C ATOM 40 C ARG A 55 -3.508 8.495 9.134 1.00 54.50 C ATOM 41 O ARG A 55 -4.709 8.758 9.172 1.00 24.40 O ATOM 42 CB ARG A 55 -2.341 8.456 11.336 1.00 62.41 C ATOM 43 CG ARG A 55 -1.582 7.648 12.364 1.00 62.54 C ATOM 44 CD ARG A 55 -0.928 8.519 13.415 1.00 10.44 C ATOM 45 NE ARG A 55 -1.892 9.230 14.268 1.00 45.34 N ATOM 46 CZ ARG A 55 -1.963 9.077 15.596 1.00 24.12 C ATOM 47 NH1 ARG A 55 -1.352 8.049 16.174 1.00 1.01 N1+ ATOM 48 NH2 ARG A 55 -2.671 9.922 16.335 1.00 5.43 N ATOM 0 H ARG A 55 -0.826 7.237 9.854 1.00 30.43 H new ATOM 0 HA ARG A 55 -3.586 6.896 10.564 1.00 23.42 H new ATOM 0 HB2 ARG A 55 -1.692 9.239 10.945 1.00 62.41 H new ATOM 0 HB3 ARG A 55 -3.183 8.952 11.820 1.00 62.41 H new ATOM 0 HG2 ARG A 55 -2.264 6.949 12.848 1.00 62.54 H new ATOM 0 HG3 ARG A 55 -0.819 7.053 11.863 1.00 62.54 H new ATOM 0 HD2 ARG A 55 -0.287 7.899 14.042 1.00 10.44 H new ATOM 0 HD3 ARG A 55 -0.284 9.247 12.923 1.00 10.44 H new ATOM 0 HE ARG A 55 -2.543 9.876 13.823 1.00 45.34 H new ATOM 0 HH11 ARG A 55 -0.831 7.380 15.606 1.00 1.01 H new ATOM 0 HH12 ARG A 55 -1.403 7.928 17.186 1.00 1.01 H new ATOM 0 HH21 ARG A 55 -3.167 10.696 15.892 1.00 5.43 H new ATOM 0 HH22 ARG A 55 -2.720 9.798 17.346 1.00 5.43 H new ATOM 62 N SER A 56 -2.704 8.914 8.173 1.00 23.23 N ATOM 63 CA SER A 56 -3.159 9.731 7.091 1.00 34.41 C ATOM 64 C SER A 56 -3.972 8.893 6.103 1.00 63.31 C ATOM 65 O SER A 56 -5.030 9.321 5.644 1.00 12.12 O ATOM 66 CB SER A 56 -1.964 10.387 6.423 1.00 13.24 C ATOM 67 OG SER A 56 -1.217 11.130 7.385 1.00 44.41 O ATOM 0 H SER A 56 -1.710 8.688 8.132 1.00 23.23 H new ATOM 0 HA SER A 56 -3.815 10.516 7.467 1.00 34.41 H new ATOM 0 HB2 SER A 56 -1.330 9.628 5.965 1.00 13.24 H new ATOM 0 HB3 SER A 56 -2.300 11.046 5.623 1.00 13.24 H new ATOM 0 HG SER A 56 -0.447 11.549 6.948 1.00 44.41 H new ATOM 73 N ALA A 57 -3.497 7.681 5.804 1.00 72.22 N ATOM 74 CA ALA A 57 -4.248 6.766 4.941 1.00 2.01 C ATOM 75 C ALA A 57 -5.564 6.407 5.621 1.00 4.05 C ATOM 76 O ALA A 57 -6.620 6.329 4.984 1.00 30.43 O ATOM 77 CB ALA A 57 -3.443 5.509 4.658 1.00 0.03 C ATOM 0 H ALA A 57 -2.607 7.314 6.142 1.00 72.22 H new ATOM 0 HA ALA A 57 -4.449 7.257 3.989 1.00 2.01 H new ATOM 0 HB1 ALA A 57 -4.020 4.844 4.015 1.00 0.03 H new ATOM 0 HB2 ALA A 57 -2.512 5.778 4.159 1.00 0.03 H new ATOM 0 HB3 ALA A 57 -3.218 5.002 5.596 1.00 0.03 H new ATOM 83 N PHE A 58 -5.482 6.235 6.929 1.00 11.13 N ATOM 84 CA PHE A 58 -6.625 5.957 7.773 1.00 4.21 C ATOM 85 C PHE A 58 -7.635 7.085 7.706 1.00 23.33 C ATOM 86 O PHE A 58 -8.804 6.841 7.572 1.00 14.23 O ATOM 87 CB PHE A 58 -6.164 5.711 9.223 1.00 44.55 C ATOM 88 CG PHE A 58 -7.266 5.601 10.251 1.00 53.55 C ATOM 89 CD1 PHE A 58 -7.763 6.736 10.866 1.00 64.52 C ATOM 90 CD2 PHE A 58 -7.801 4.374 10.601 1.00 71.31 C ATOM 91 CE1 PHE A 58 -8.763 6.655 11.794 1.00 71.31 C ATOM 92 CE2 PHE A 58 -8.809 4.293 11.541 1.00 22.20 C ATOM 93 CZ PHE A 58 -9.287 5.434 12.132 1.00 74.04 C ATOM 0 H PHE A 58 -4.601 6.286 7.441 1.00 11.13 H new ATOM 0 HA PHE A 58 -7.116 5.054 7.409 1.00 4.21 H new ATOM 0 HB2 PHE A 58 -5.577 4.793 9.247 1.00 44.55 H new ATOM 0 HB3 PHE A 58 -5.499 6.523 9.516 1.00 44.55 H new ATOM 0 HD1 PHE A 58 -7.354 7.702 10.609 1.00 64.52 H new ATOM 0 HD2 PHE A 58 -7.428 3.474 10.136 1.00 71.31 H new ATOM 0 HE1 PHE A 58 -9.140 7.553 12.261 1.00 71.31 H new ATOM 0 HE2 PHE A 58 -9.221 3.332 11.811 1.00 22.20 H new ATOM 0 HZ PHE A 58 -10.078 5.371 12.865 1.00 74.04 H new ATOM 103 N ALA A 59 -7.171 8.314 7.751 1.00 74.11 N ATOM 104 CA ALA A 59 -8.058 9.485 7.747 1.00 11.13 C ATOM 105 C ALA A 59 -8.877 9.606 6.441 1.00 14.03 C ATOM 106 O ALA A 59 -9.854 10.363 6.368 1.00 11.52 O ATOM 107 CB ALA A 59 -7.255 10.747 7.982 1.00 34.43 C ATOM 0 H ALA A 59 -6.178 8.543 7.791 1.00 74.11 H new ATOM 0 HA ALA A 59 -8.773 9.350 8.559 1.00 11.13 H new ATOM 0 HB1 ALA A 59 -7.922 11.609 7.977 1.00 34.43 H new ATOM 0 HB2 ALA A 59 -6.751 10.683 8.947 1.00 34.43 H new ATOM 0 HB3 ALA A 59 -6.513 10.858 7.192 1.00 34.43 H new ATOM 113 N ASN A 60 -8.476 8.871 5.423 1.00 63.03 N ATOM 114 CA ASN A 60 -9.180 8.869 4.149 1.00 35.54 C ATOM 115 C ASN A 60 -10.226 7.771 4.099 1.00 41.30 C ATOM 116 O ASN A 60 -11.099 7.772 3.231 1.00 12.12 O ATOM 117 CB ASN A 60 -8.213 8.734 2.969 1.00 2.43 C ATOM 118 CG ASN A 60 -7.424 9.998 2.685 1.00 51.44 C ATOM 119 OD1 ASN A 60 -7.859 10.847 1.909 1.00 74.41 O ATOM 120 ND2 ASN A 60 -6.281 10.146 3.290 1.00 12.43 N ATOM 0 H ASN A 60 -7.659 8.261 5.451 1.00 63.03 H new ATOM 0 HA ASN A 60 -9.685 9.831 4.064 1.00 35.54 H new ATOM 0 HB2 ASN A 60 -7.518 7.919 3.171 1.00 2.43 H new ATOM 0 HB3 ASN A 60 -8.777 8.459 2.077 1.00 2.43 H new ATOM 0 HD21 ASN A 60 -5.721 10.983 3.125 1.00 12.43 H new ATOM 0 HD22 ASN A 60 -5.945 9.425 3.929 1.00 12.43 H new ATOM 127 N LEU A 61 -10.142 6.835 5.032 1.00 24.45 N ATOM 128 CA LEU A 61 -11.081 5.721 5.106 1.00 14.44 C ATOM 129 C LEU A 61 -12.474 6.194 5.509 1.00 54.45 C ATOM 130 O LEU A 61 -12.621 7.267 6.118 1.00 13.13 O ATOM 131 CB LEU A 61 -10.587 4.720 6.118 1.00 44.45 C ATOM 132 CG LEU A 61 -9.165 4.255 5.933 1.00 32.54 C ATOM 133 CD1 LEU A 61 -8.827 3.269 6.989 1.00 53.43 C ATOM 134 CD2 LEU A 61 -8.944 3.674 4.557 1.00 13.23 C ATOM 0 H LEU A 61 -9.425 6.824 5.757 1.00 24.45 H new ATOM 0 HA LEU A 61 -11.146 5.264 4.118 1.00 14.44 H new ATOM 0 HB2 LEU A 61 -10.681 5.158 7.112 1.00 44.45 H new ATOM 0 HB3 LEU A 61 -11.242 3.849 6.091 1.00 44.45 H new ATOM 0 HG LEU A 61 -8.503 5.116 6.022 1.00 32.54 H new ATOM 0 HD11 LEU A 61 -7.799 2.932 6.856 1.00 53.43 H new ATOM 0 HD12 LEU A 61 -8.933 3.735 7.969 1.00 53.43 H new ATOM 0 HD13 LEU A 61 -9.501 2.415 6.919 1.00 53.43 H new ATOM 0 HD21 LEU A 61 -7.908 3.350 4.461 1.00 13.23 H new ATOM 0 HD22 LEU A 61 -9.606 2.820 4.412 1.00 13.23 H new ATOM 0 HD23 LEU A 61 -9.158 4.432 3.803 1.00 13.23 H new ATOM 146 N PRO A 62 -13.521 5.426 5.150 1.00 74.12 N ATOM 147 CA PRO A 62 -14.908 5.745 5.518 1.00 33.53 C ATOM 148 C PRO A 62 -15.120 5.713 7.031 1.00 63.13 C ATOM 149 O PRO A 62 -14.346 5.076 7.750 1.00 32.11 O ATOM 150 CB PRO A 62 -15.730 4.652 4.838 1.00 20.22 C ATOM 151 CG PRO A 62 -14.766 3.566 4.505 1.00 21.21 C ATOM 152 CD PRO A 62 -13.427 4.203 4.342 1.00 22.52 C ATOM 0 HA PRO A 62 -15.189 6.751 5.207 1.00 33.53 H new ATOM 0 HB2 PRO A 62 -16.517 4.287 5.498 1.00 20.22 H new ATOM 0 HB3 PRO A 62 -16.217 5.031 3.940 1.00 20.22 H new ATOM 0 HG2 PRO A 62 -14.742 2.816 5.296 1.00 21.21 H new ATOM 0 HG3 PRO A 62 -15.063 3.054 3.590 1.00 21.21 H new ATOM 0 HD2 PRO A 62 -12.628 3.551 4.695 1.00 22.52 H new ATOM 0 HD3 PRO A 62 -13.216 4.429 3.297 1.00 22.52 H new ATOM 160 N LEU A 63 -16.175 6.374 7.504 1.00 52.21 N ATOM 161 CA LEU A 63 -16.471 6.500 8.943 1.00 3.22 C ATOM 162 C LEU A 63 -16.565 5.159 9.628 1.00 10.14 C ATOM 163 O LEU A 63 -16.073 4.991 10.747 1.00 43.33 O ATOM 164 CB LEU A 63 -17.766 7.249 9.169 1.00 70.13 C ATOM 165 CG LEU A 63 -18.116 7.551 10.640 1.00 71.44 C ATOM 166 CD1 LEU A 63 -17.066 8.447 11.283 1.00 44.14 C ATOM 167 CD2 LEU A 63 -19.493 8.172 10.753 1.00 34.34 C ATOM 0 H LEU A 63 -16.855 6.841 6.904 1.00 52.21 H new ATOM 0 HA LEU A 63 -15.639 7.056 9.375 1.00 3.22 H new ATOM 0 HB2 LEU A 63 -17.718 8.192 8.625 1.00 70.13 H new ATOM 0 HB3 LEU A 63 -18.580 6.670 8.733 1.00 70.13 H new ATOM 0 HG LEU A 63 -18.125 6.604 11.179 1.00 71.44 H new ATOM 0 HD11 LEU A 63 -17.340 8.642 12.320 1.00 44.14 H new ATOM 0 HD12 LEU A 63 -16.096 7.951 11.251 1.00 44.14 H new ATOM 0 HD13 LEU A 63 -17.009 9.390 10.739 1.00 44.14 H new ATOM 0 HD21 LEU A 63 -19.716 8.375 11.800 1.00 34.34 H new ATOM 0 HD22 LEU A 63 -19.519 9.104 10.189 1.00 34.34 H new ATOM 0 HD23 LEU A 63 -20.237 7.484 10.351 1.00 34.34 H new ATOM 179 N TRP A 64 -17.194 4.205 8.976 1.00 54.21 N ATOM 180 CA TRP A 64 -17.306 2.878 9.541 1.00 23.30 C ATOM 181 C TRP A 64 -15.919 2.277 9.759 1.00 22.13 C ATOM 182 O TRP A 64 -15.672 1.647 10.766 1.00 63.30 O ATOM 183 CB TRP A 64 -18.204 1.950 8.700 1.00 61.13 C ATOM 184 CG TRP A 64 -17.666 1.564 7.350 1.00 22.10 C ATOM 185 CD1 TRP A 64 -17.920 2.162 6.160 1.00 21.35 C ATOM 186 CD2 TRP A 64 -16.791 0.464 7.065 1.00 32.31 C ATOM 187 NE1 TRP A 64 -17.250 1.508 5.156 1.00 54.43 N ATOM 188 CE2 TRP A 64 -16.561 0.457 5.685 1.00 21.01 C ATOM 189 CE3 TRP A 64 -16.181 -0.510 7.857 1.00 3.24 C ATOM 190 CZ2 TRP A 64 -15.754 -0.493 5.069 1.00 61.40 C ATOM 191 CZ3 TRP A 64 -15.375 -1.448 7.249 1.00 62.13 C ATOM 192 CH2 TRP A 64 -15.170 -1.438 5.865 1.00 55.44 C ATOM 0 H TRP A 64 -17.632 4.322 8.062 1.00 54.21 H new ATOM 0 HA TRP A 64 -17.798 2.974 10.509 1.00 23.30 H new ATOM 0 HB2 TRP A 64 -18.388 1.040 9.270 1.00 61.13 H new ATOM 0 HB3 TRP A 64 -19.168 2.439 8.560 1.00 61.13 H new ATOM 0 HD1 TRP A 64 -18.555 3.025 6.022 1.00 21.35 H new ATOM 0 HE1 TRP A 64 -17.265 1.767 4.170 1.00 54.43 H new ATOM 0 HE3 TRP A 64 -16.338 -0.528 8.925 1.00 3.24 H new ATOM 0 HZ2 TRP A 64 -15.595 -0.484 4.001 1.00 61.40 H new ATOM 0 HZ3 TRP A 64 -14.893 -2.204 7.851 1.00 62.13 H new ATOM 0 HH2 TRP A 64 -14.538 -2.191 5.417 1.00 55.44 H new ATOM 203 N LYS A 65 -14.992 2.575 8.845 1.00 55.03 N ATOM 204 CA LYS A 65 -13.628 2.073 8.946 1.00 54.32 C ATOM 205 C LYS A 65 -12.892 2.751 10.052 1.00 0.24 C ATOM 206 O LYS A 65 -12.066 2.161 10.704 1.00 15.35 O ATOM 207 CB LYS A 65 -12.833 2.204 7.638 1.00 11.31 C ATOM 208 CG LYS A 65 -12.916 1.000 6.753 1.00 53.32 C ATOM 209 CD LYS A 65 -11.592 0.744 6.050 1.00 21.24 C ATOM 210 CE LYS A 65 -11.578 -0.637 5.432 1.00 22.24 C ATOM 211 NZ LYS A 65 -10.302 -0.963 4.761 1.00 51.14 N1+ ATOM 0 H LYS A 65 -15.165 3.161 8.029 1.00 55.03 H new ATOM 0 HA LYS A 65 -13.718 1.008 9.162 1.00 54.32 H new ATOM 0 HB2 LYS A 65 -13.197 3.072 7.089 1.00 11.31 H new ATOM 0 HB3 LYS A 65 -11.787 2.395 7.878 1.00 11.31 H new ATOM 0 HG2 LYS A 65 -13.191 0.128 7.346 1.00 53.32 H new ATOM 0 HG3 LYS A 65 -13.703 1.143 6.012 1.00 53.32 H new ATOM 0 HD2 LYS A 65 -11.432 1.496 5.277 1.00 21.24 H new ATOM 0 HD3 LYS A 65 -10.772 0.839 6.761 1.00 21.24 H new ATOM 0 HE2 LYS A 65 -11.772 -1.377 6.208 1.00 22.24 H new ATOM 0 HE3 LYS A 65 -12.390 -0.713 4.709 1.00 22.24 H new ATOM 0 HZ1 LYS A 65 -10.356 -1.921 4.359 1.00 51.14 H new ATOM 0 HZ2 LYS A 65 -10.125 -0.277 4.000 1.00 51.14 H new ATOM 0 HZ3 LYS A 65 -9.526 -0.921 5.452 1.00 51.14 H new ATOM 225 N GLN A 66 -13.216 3.990 10.269 1.00 50.34 N ATOM 226 CA GLN A 66 -12.590 4.779 11.312 1.00 20.33 C ATOM 227 C GLN A 66 -12.922 4.197 12.651 1.00 13.03 C ATOM 228 O GLN A 66 -12.070 4.066 13.515 1.00 43.51 O ATOM 229 CB GLN A 66 -13.056 6.228 11.215 1.00 12.33 C ATOM 230 CG GLN A 66 -12.846 6.789 9.836 1.00 52.42 C ATOM 231 CD GLN A 66 -11.390 6.922 9.473 1.00 33.31 C ATOM 232 OE1 GLN A 66 -10.743 5.822 9.163 1.00 22.21 O flip ATOM 233 NE2 GLN A 66 -10.812 7.992 9.615 1.00 65.31 N flip ATOM 0 H GLN A 66 -13.923 4.493 9.732 1.00 50.34 H new ATOM 0 HA GLN A 66 -11.507 4.760 11.186 1.00 20.33 H new ATOM 0 HB2 GLN A 66 -14.113 6.289 11.475 1.00 12.33 H new ATOM 0 HB3 GLN A 66 -12.514 6.834 11.941 1.00 12.33 H new ATOM 0 HG2 GLN A 66 -13.339 6.145 9.108 1.00 52.42 H new ATOM 0 HG3 GLN A 66 -13.322 7.767 9.771 1.00 52.42 H new ATOM 0 HE21 GLN A 66 -11.342 8.830 9.856 1.00 65.31 H new ATOM 0 HE22 GLN A 66 -9.801 8.046 9.492 1.00 65.31 H new ATOM 242 N GLN A 67 -14.143 3.768 12.778 1.00 0.14 N ATOM 243 CA GLN A 67 -14.612 3.205 14.006 1.00 54.40 C ATOM 244 C GLN A 67 -14.120 1.797 14.143 1.00 1.21 C ATOM 245 O GLN A 67 -13.591 1.443 15.158 1.00 42.41 O ATOM 246 CB GLN A 67 -16.112 3.237 14.050 1.00 5.13 C ATOM 247 CG GLN A 67 -16.661 4.623 13.873 1.00 54.10 C ATOM 248 CD GLN A 67 -18.155 4.654 13.837 1.00 52.32 C ATOM 249 OE1 GLN A 67 -18.816 4.766 14.869 1.00 14.11 O ATOM 250 NE2 GLN A 67 -18.699 4.583 12.661 1.00 45.24 N ATOM 0 H GLN A 67 -14.840 3.799 12.034 1.00 0.14 H new ATOM 0 HA GLN A 67 -14.226 3.796 14.837 1.00 54.40 H new ATOM 0 HB2 GLN A 67 -16.509 2.589 13.269 1.00 5.13 H new ATOM 0 HB3 GLN A 67 -16.453 2.833 15.003 1.00 5.13 H new ATOM 0 HG2 GLN A 67 -16.309 5.255 14.688 1.00 54.10 H new ATOM 0 HG3 GLN A 67 -16.271 5.048 12.948 1.00 54.10 H new ATOM 0 HE21 GLN A 67 -18.112 4.491 11.832 1.00 45.24 H new ATOM 0 HE22 GLN A 67 -19.714 4.620 12.565 1.00 45.24 H new ATOM 259 N ALA A 68 -14.232 1.036 13.071 1.00 53.14 N ATOM 260 CA ALA A 68 -13.875 -0.374 13.053 1.00 15.34 C ATOM 261 C ALA A 68 -12.376 -0.602 13.240 1.00 61.21 C ATOM 262 O ALA A 68 -11.955 -1.646 13.721 1.00 41.11 O ATOM 263 CB ALA A 68 -14.350 -0.999 11.759 1.00 12.11 C ATOM 0 H ALA A 68 -14.578 1.382 12.176 1.00 53.14 H new ATOM 0 HA ALA A 68 -14.370 -0.852 13.898 1.00 15.34 H new ATOM 0 HB1 ALA A 68 -14.082 -2.056 11.746 1.00 12.11 H new ATOM 0 HB2 ALA A 68 -15.433 -0.898 11.682 1.00 12.11 H new ATOM 0 HB3 ALA A 68 -13.878 -0.494 10.916 1.00 12.11 H new ATOM 269 N LEU A 69 -11.578 0.357 12.858 1.00 2.24 N ATOM 270 CA LEU A 69 -10.154 0.235 13.011 1.00 53.23 C ATOM 271 C LEU A 69 -9.703 0.735 14.368 1.00 2.01 C ATOM 272 O LEU A 69 -8.872 0.109 15.030 1.00 42.24 O ATOM 273 CB LEU A 69 -9.440 0.919 11.874 1.00 75.02 C ATOM 274 CG LEU A 69 -9.641 0.270 10.505 1.00 1.22 C ATOM 275 CD1 LEU A 69 -8.933 1.068 9.465 1.00 74.14 C ATOM 276 CD2 LEU A 69 -9.141 -1.164 10.519 1.00 3.33 C ATOM 0 H LEU A 69 -11.890 1.233 12.438 1.00 2.24 H new ATOM 0 HA LEU A 69 -9.888 -0.821 12.969 1.00 53.23 H new ATOM 0 HB2 LEU A 69 -9.778 1.954 11.822 1.00 75.02 H new ATOM 0 HB3 LEU A 69 -8.373 0.942 12.096 1.00 75.02 H new ATOM 0 HG LEU A 69 -10.705 0.252 10.270 1.00 1.22 H new ATOM 0 HD11 LEU A 69 -9.077 0.604 8.489 1.00 74.14 H new ATOM 0 HD12 LEU A 69 -9.335 2.081 9.448 1.00 74.14 H new ATOM 0 HD13 LEU A 69 -7.868 1.104 9.696 1.00 74.14 H new ATOM 0 HD21 LEU A 69 -9.292 -1.611 9.537 1.00 3.33 H new ATOM 0 HD22 LEU A 69 -8.079 -1.177 10.765 1.00 3.33 H new ATOM 0 HD23 LEU A 69 -9.693 -1.735 11.266 1.00 3.33 H new ATOM 288 N MET A 70 -10.246 1.866 14.789 1.00 41.41 N ATOM 289 CA MET A 70 -9.995 2.392 16.144 1.00 62.02 C ATOM 290 C MET A 70 -10.572 1.488 17.205 1.00 75.12 C ATOM 291 O MET A 70 -10.137 1.483 18.357 1.00 54.03 O ATOM 292 CB MET A 70 -10.527 3.778 16.248 1.00 55.22 C ATOM 293 CG MET A 70 -9.697 4.682 15.437 1.00 61.52 C ATOM 294 SD MET A 70 -8.095 4.923 16.190 1.00 62.50 S ATOM 295 CE MET A 70 -7.246 5.635 14.831 1.00 4.34 C ATOM 0 H MET A 70 -10.864 2.445 14.221 1.00 41.41 H new ATOM 0 HA MET A 70 -8.919 2.421 16.316 1.00 62.02 H new ATOM 0 HB2 MET A 70 -11.561 3.809 15.904 1.00 55.22 H new ATOM 0 HB3 MET A 70 -10.527 4.102 17.289 1.00 55.22 H new ATOM 0 HG2 MET A 70 -9.574 4.269 14.436 1.00 61.52 H new ATOM 0 HG3 MET A 70 -10.200 5.643 15.326 1.00 61.52 H new ATOM 0 HE1 MET A 70 -6.240 5.920 15.139 1.00 4.34 H new ATOM 0 HE2 MET A 70 -7.185 4.910 14.020 1.00 4.34 H new ATOM 0 HE3 MET A 70 -7.784 6.519 14.488 1.00 4.34 H new ATOM 305 N LYS A 71 -11.543 0.746 16.797 1.00 44.12 N ATOM 306 CA LYS A 71 -12.156 -0.339 17.570 1.00 22.32 C ATOM 307 C LYS A 71 -11.064 -1.274 18.046 1.00 1.34 C ATOM 308 O LYS A 71 -10.889 -1.491 19.235 1.00 41.12 O ATOM 309 CB LYS A 71 -13.077 -1.095 16.624 1.00 54.20 C ATOM 310 CG LYS A 71 -13.758 -2.341 17.137 1.00 51.22 C ATOM 311 CD LYS A 71 -14.374 -3.066 15.954 1.00 72.14 C ATOM 312 CE LYS A 71 -15.097 -4.328 16.348 1.00 72.42 C ATOM 313 NZ LYS A 71 -15.499 -5.100 15.160 1.00 35.14 N1+ ATOM 0 H LYS A 71 -11.968 0.865 15.877 1.00 44.12 H new ATOM 0 HA LYS A 71 -12.705 0.046 18.429 1.00 22.32 H new ATOM 0 HB2 LYS A 71 -13.852 -0.405 16.291 1.00 54.20 H new ATOM 0 HB3 LYS A 71 -12.497 -1.371 15.744 1.00 54.20 H new ATOM 0 HG2 LYS A 71 -13.040 -2.985 17.645 1.00 51.22 H new ATOM 0 HG3 LYS A 71 -14.526 -2.082 17.866 1.00 51.22 H new ATOM 0 HD2 LYS A 71 -15.071 -2.398 15.448 1.00 72.14 H new ATOM 0 HD3 LYS A 71 -13.590 -3.312 15.237 1.00 72.14 H new ATOM 0 HE2 LYS A 71 -14.452 -4.938 16.981 1.00 72.42 H new ATOM 0 HE3 LYS A 71 -15.978 -4.077 16.938 1.00 72.42 H new ATOM 0 HZ1 LYS A 71 -15.995 -5.964 15.459 1.00 35.14 H new ATOM 0 HZ2 LYS A 71 -16.132 -4.524 14.570 1.00 35.14 H new ATOM 0 HZ3 LYS A 71 -14.654 -5.358 14.611 1.00 35.14 H new ATOM 327 N GLU A 72 -10.266 -1.712 17.096 1.00 24.15 N ATOM 328 CA GLU A 72 -9.193 -2.664 17.317 1.00 65.33 C ATOM 329 C GLU A 72 -8.026 -2.016 18.074 1.00 43.11 C ATOM 330 O GLU A 72 -7.210 -2.701 18.696 1.00 33.41 O ATOM 331 CB GLU A 72 -8.717 -3.173 15.964 1.00 14.43 C ATOM 332 CG GLU A 72 -9.840 -3.706 15.082 1.00 52.02 C ATOM 333 CD GLU A 72 -10.467 -4.989 15.579 1.00 71.31 C ATOM 334 OE1 GLU A 72 -11.039 -5.019 16.672 1.00 12.11 O ATOM 335 OE2 GLU A 72 -10.425 -5.998 14.833 1.00 51.12 O1- ATOM 0 H GLU A 72 -10.345 -1.410 16.125 1.00 24.15 H new ATOM 0 HA GLU A 72 -9.564 -3.489 17.925 1.00 65.33 H new ATOM 0 HB2 GLU A 72 -8.208 -2.364 15.440 1.00 14.43 H new ATOM 0 HB3 GLU A 72 -7.983 -3.964 16.120 1.00 14.43 H new ATOM 0 HG2 GLU A 72 -10.615 -2.944 15.001 1.00 52.02 H new ATOM 0 HG3 GLU A 72 -9.450 -3.871 14.078 1.00 52.02 H new ATOM 342 N LYS A 73 -7.948 -0.698 18.010 1.00 42.14 N ATOM 343 CA LYS A 73 -6.906 0.034 18.688 1.00 13.21 C ATOM 344 C LYS A 73 -7.278 0.212 20.167 1.00 71.51 C ATOM 345 O LYS A 73 -6.425 0.485 21.009 1.00 42.05 O ATOM 346 CB LYS A 73 -6.687 1.393 18.019 1.00 41.10 C ATOM 347 CG LYS A 73 -5.490 2.143 18.567 1.00 62.54 C ATOM 348 CD LYS A 73 -5.376 3.521 17.972 1.00 50.51 C ATOM 349 CE LYS A 73 -4.198 4.286 18.558 1.00 24.15 C ATOM 350 NZ LYS A 73 -4.185 5.698 18.124 1.00 22.31 N1+ ATOM 0 H LYS A 73 -8.602 -0.114 17.489 1.00 42.14 H new ATOM 0 HA LYS A 73 -5.975 -0.529 18.624 1.00 13.21 H new ATOM 0 HB2 LYS A 73 -6.556 1.246 16.947 1.00 41.10 H new ATOM 0 HB3 LYS A 73 -7.581 2.003 18.150 1.00 41.10 H new ATOM 0 HG2 LYS A 73 -5.574 2.221 19.651 1.00 62.54 H new ATOM 0 HG3 LYS A 73 -4.581 1.580 18.357 1.00 62.54 H new ATOM 0 HD2 LYS A 73 -5.259 3.443 16.891 1.00 50.51 H new ATOM 0 HD3 LYS A 73 -6.297 4.074 18.154 1.00 50.51 H new ATOM 0 HE2 LYS A 73 -4.242 4.241 19.646 1.00 24.15 H new ATOM 0 HE3 LYS A 73 -3.267 3.805 18.257 1.00 24.15 H new ATOM 0 HZ1 LYS A 73 -3.367 6.183 18.545 1.00 22.31 H new ATOM 0 HZ2 LYS A 73 -4.117 5.742 17.087 1.00 22.31 H new ATOM 0 HZ3 LYS A 73 -5.061 6.164 18.434 1.00 22.31 H new ATOM 364 N GLY A 74 -8.551 0.049 20.475 1.00 44.35 N ATOM 365 CA GLY A 74 -8.984 0.157 21.846 1.00 42.33 C ATOM 366 C GLY A 74 -9.915 1.324 22.098 1.00 10.22 C ATOM 367 O GLY A 74 -10.375 1.517 23.226 1.00 74.32 O ATOM 0 H GLY A 74 -9.290 -0.156 19.802 1.00 44.35 H new ATOM 0 HA2 GLY A 74 -9.487 -0.767 22.133 1.00 42.33 H new ATOM 0 HA3 GLY A 74 -8.109 0.256 22.488 1.00 42.33 H new ATOM 371 N LEU A 75 -10.225 2.086 21.066 1.00 63.42 N ATOM 372 CA LEU A 75 -11.092 3.245 21.225 1.00 33.23 C ATOM 373 C LEU A 75 -12.537 2.839 21.253 1.00 20.10 C ATOM 374 O LEU A 75 -13.284 3.247 22.129 1.00 25.45 O ATOM 375 CB LEU A 75 -10.878 4.318 20.145 1.00 20.54 C ATOM 376 CG LEU A 75 -9.565 5.099 20.191 1.00 62.51 C ATOM 377 CD1 LEU A 75 -8.386 4.259 19.752 1.00 71.42 C ATOM 378 CD2 LEU A 75 -9.675 6.359 19.370 1.00 24.44 C ATOM 0 H LEU A 75 -9.894 1.928 20.114 1.00 63.42 H new ATOM 0 HA LEU A 75 -10.817 3.689 22.182 1.00 33.23 H new ATOM 0 HB2 LEU A 75 -10.951 3.836 19.170 1.00 20.54 H new ATOM 0 HB3 LEU A 75 -11.699 5.032 20.210 1.00 20.54 H new ATOM 0 HG LEU A 75 -9.382 5.376 21.229 1.00 62.51 H new ATOM 0 HD11 LEU A 75 -7.475 4.856 19.801 1.00 71.42 H new ATOM 0 HD12 LEU A 75 -8.290 3.395 20.410 1.00 71.42 H new ATOM 0 HD13 LEU A 75 -8.542 3.919 18.728 1.00 71.42 H new ATOM 0 HD21 LEU A 75 -8.732 6.904 19.413 1.00 24.44 H new ATOM 0 HD22 LEU A 75 -9.898 6.100 18.335 1.00 24.44 H new ATOM 0 HD23 LEU A 75 -10.474 6.984 19.768 1.00 24.44 H new ATOM 390 N PHE A 76 -12.936 2.032 20.310 1.00 70.14 N ATOM 391 CA PHE A 76 -14.316 1.603 20.242 1.00 42.12 C ATOM 392 C PHE A 76 -14.428 0.159 20.671 1.00 64.34 C ATOM 393 O PHE A 76 -14.479 -0.741 19.845 1.00 12.40 O ATOM 394 CB PHE A 76 -14.887 1.792 18.827 1.00 63.52 C ATOM 395 CG PHE A 76 -14.946 3.222 18.376 1.00 35.21 C ATOM 396 CD1 PHE A 76 -16.013 4.024 18.730 1.00 52.32 C ATOM 397 CD2 PHE A 76 -13.937 3.761 17.598 1.00 14.34 C ATOM 398 CE1 PHE A 76 -16.074 5.339 18.320 1.00 51.14 C ATOM 399 CE2 PHE A 76 -13.991 5.074 17.182 1.00 11.21 C ATOM 400 CZ PHE A 76 -15.062 5.865 17.543 1.00 70.42 C ATOM 0 H PHE A 76 -12.333 1.656 19.578 1.00 70.14 H new ATOM 0 HA PHE A 76 -14.902 2.222 20.922 1.00 42.12 H new ATOM 0 HB2 PHE A 76 -14.278 1.225 18.123 1.00 63.52 H new ATOM 0 HB3 PHE A 76 -15.891 1.370 18.793 1.00 63.52 H new ATOM 0 HD1 PHE A 76 -16.809 3.616 19.335 1.00 52.32 H new ATOM 0 HD2 PHE A 76 -13.097 3.145 17.313 1.00 14.34 H new ATOM 0 HE1 PHE A 76 -16.912 5.956 18.606 1.00 51.14 H new ATOM 0 HE2 PHE A 76 -13.197 5.483 16.575 1.00 11.21 H new ATOM 0 HZ PHE A 76 -15.108 6.894 17.218 1.00 70.42 H new HETATM 410 N NH2 A 77 -14.448 -0.065 21.949 1.00 2.10 N TER 413 NH2 A 77