USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 217 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 Set 1.1: A 67 GLN : amide:sc= 0.94 K(o=2.2,f=-9.7!) USER MOD Set 1.2: A 71 LYS NZ :NH3+ -140:sc= 1.28 (180deg=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.026 X(o=-0.026,f=-0.33) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.948 K(o=0.95,f=-0.51) USER MOD Single : A 68 ASN : amide:sc=-0.00674 K(o=-0.0067,f=-0.93) USER MOD Single : A 70 LYS NZ :NH3+ 168:sc= -0.0093 (180deg=-0.145) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -17.292 15.118 11.716 1.00 51.42 C HETATM 2 C ACE A 52 -16.132 16.070 11.656 1.00 62.22 C HETATM 3 O ACE A 52 -15.927 16.757 10.647 1.00 1.45 O HETATM 0 H1 ACE A 52 -16.923 14.104 11.871 1.00 51.42 H new HETATM 0 H2 ACE A 52 -17.948 15.395 12.541 1.00 51.42 H new HETATM 0 H3 ACE A 52 -17.848 15.163 10.780 1.00 51.42 H new ATOM 7 N MET A 53 -15.369 16.128 12.729 1.00 23.21 N ATOM 8 CA MET A 53 -14.223 17.011 12.805 1.00 61.03 C ATOM 9 C MET A 53 -12.984 16.239 13.257 1.00 0.00 C ATOM 10 O MET A 53 -11.907 16.392 12.677 1.00 31.23 O ATOM 11 CB MET A 53 -14.518 18.191 13.735 1.00 41.25 C ATOM 12 CG MET A 53 -13.429 19.256 13.774 1.00 2.34 C ATOM 13 SD MET A 53 -13.887 20.660 14.813 1.00 11.23 S ATOM 14 CE MET A 53 -12.457 21.716 14.607 1.00 61.01 C ATOM 0 H MET A 53 -15.524 15.568 13.567 1.00 23.21 H new ATOM 0 HA MET A 53 -14.021 17.413 11.812 1.00 61.03 H new ATOM 0 HB2 MET A 53 -15.453 18.657 13.423 1.00 41.25 H new ATOM 0 HB3 MET A 53 -14.672 17.811 14.745 1.00 41.25 H new ATOM 0 HG2 MET A 53 -12.505 18.815 14.148 1.00 2.34 H new ATOM 0 HG3 MET A 53 -13.228 19.606 12.761 1.00 2.34 H new ATOM 0 HE1 MET A 53 -12.591 22.627 15.190 1.00 61.01 H new ATOM 0 HE2 MET A 53 -11.565 21.192 14.951 1.00 61.01 H new ATOM 0 HE3 MET A 53 -12.343 21.973 13.554 1.00 61.01 H new ATOM 24 N THR A 54 -13.127 15.404 14.276 1.00 21.01 N ATOM 25 CA THR A 54 -12.020 14.568 14.707 1.00 13.25 C ATOM 26 C THR A 54 -11.989 13.346 13.813 1.00 65.14 C ATOM 27 O THR A 54 -13.063 12.880 13.408 1.00 53.34 O ATOM 28 CB THR A 54 -12.132 14.172 16.202 1.00 45.12 C ATOM 29 OG1 THR A 54 -13.445 13.643 16.493 1.00 44.23 O ATOM 30 CG2 THR A 54 -11.838 15.363 17.099 1.00 23.11 C ATOM 0 H THR A 54 -13.987 15.289 14.812 1.00 21.01 H new ATOM 0 HA THR A 54 -11.088 15.126 14.619 1.00 13.25 H new ATOM 0 HB THR A 54 -11.392 13.397 16.401 1.00 45.12 H new ATOM 0 HG1 THR A 54 -13.496 13.397 17.440 1.00 44.23 H new ATOM 0 HG21 THR A 54 -11.922 15.062 18.143 1.00 23.11 H new ATOM 0 HG22 THR A 54 -10.828 15.723 16.906 1.00 23.11 H new ATOM 0 HG23 THR A 54 -12.553 16.159 16.892 1.00 23.11 H new ATOM 38 N ARG A 55 -10.785 12.828 13.501 1.00 5.12 N ATOM 39 CA ARG A 55 -10.619 11.779 12.486 1.00 64.21 C ATOM 40 C ARG A 55 -11.186 12.257 11.166 1.00 2.53 C ATOM 41 O ARG A 55 -12.354 12.015 10.854 1.00 21.11 O ATOM 42 CB ARG A 55 -11.251 10.449 12.894 1.00 71.13 C ATOM 43 CG ARG A 55 -10.512 9.741 13.991 1.00 72.22 C ATOM 44 CD ARG A 55 -11.220 8.470 14.384 1.00 72.31 C ATOM 45 NE ARG A 55 -11.406 7.534 13.253 1.00 61.50 N ATOM 46 CZ ARG A 55 -11.257 6.204 13.318 1.00 31.33 C ATOM 47 NH1 ARG A 55 -10.867 5.617 14.444 1.00 54.14 N1+ ATOM 48 NH2 ARG A 55 -11.502 5.465 12.253 1.00 72.32 N ATOM 0 H ARG A 55 -9.913 13.123 13.941 1.00 5.12 H new ATOM 0 HA ARG A 55 -9.550 11.590 12.384 1.00 64.21 H new ATOM 0 HB2 ARG A 55 -12.277 10.628 13.216 1.00 71.13 H new ATOM 0 HB3 ARG A 55 -11.300 9.797 12.022 1.00 71.13 H new ATOM 0 HG2 ARG A 55 -9.499 9.511 13.662 1.00 72.22 H new ATOM 0 HG3 ARG A 55 -10.425 10.396 14.858 1.00 72.22 H new ATOM 0 HD2 ARG A 55 -10.651 7.972 15.169 1.00 72.31 H new ATOM 0 HD3 ARG A 55 -12.194 8.719 14.805 1.00 72.31 H new ATOM 0 HE ARG A 55 -11.669 7.933 12.352 1.00 61.50 H new ATOM 0 HH11 ARG A 55 -10.677 6.180 15.273 1.00 54.14 H new ATOM 0 HH12 ARG A 55 -10.758 4.603 14.479 1.00 54.14 H new ATOM 0 HH21 ARG A 55 -11.804 5.906 11.384 1.00 72.32 H new ATOM 0 HH22 ARG A 55 -11.390 4.452 12.298 1.00 72.32 H new ATOM 62 N SER A 56 -10.395 13.010 10.444 1.00 33.24 N ATOM 63 CA SER A 56 -10.815 13.623 9.211 1.00 33.54 C ATOM 64 C SER A 56 -11.152 12.610 8.117 1.00 22.30 C ATOM 65 O SER A 56 -10.281 12.120 7.396 1.00 31.15 O ATOM 66 CB SER A 56 -9.778 14.632 8.739 1.00 34.22 C ATOM 67 OG SER A 56 -9.544 15.604 9.753 1.00 32.23 O ATOM 0 H SER A 56 -9.429 13.217 10.700 1.00 33.24 H new ATOM 0 HA SER A 56 -11.746 14.149 9.421 1.00 33.54 H new ATOM 0 HB2 SER A 56 -8.847 14.121 8.493 1.00 34.22 H new ATOM 0 HB3 SER A 56 -10.123 15.121 7.828 1.00 34.22 H new ATOM 0 HG SER A 56 -8.874 16.248 9.441 1.00 32.23 H new ATOM 73 N ALA A 57 -12.411 12.270 8.063 1.00 53.41 N ATOM 74 CA ALA A 57 -12.964 11.417 7.051 1.00 21.50 C ATOM 75 C ALA A 57 -13.982 12.225 6.316 1.00 54.31 C ATOM 76 O ALA A 57 -13.867 12.497 5.128 1.00 75.33 O ATOM 77 CB ALA A 57 -13.601 10.196 7.689 1.00 54.40 C ATOM 0 H ALA A 57 -13.100 12.590 8.744 1.00 53.41 H new ATOM 0 HA ALA A 57 -12.193 11.060 6.368 1.00 21.50 H new ATOM 0 HB1 ALA A 57 -14.018 9.555 6.912 1.00 54.40 H new ATOM 0 HB2 ALA A 57 -12.847 9.643 8.250 1.00 54.40 H new ATOM 0 HB3 ALA A 57 -14.396 10.511 8.364 1.00 54.40 H new ATOM 83 N PHE A 58 -14.907 12.701 7.078 1.00 11.23 N ATOM 84 CA PHE A 58 -15.958 13.564 6.609 1.00 42.23 C ATOM 85 C PHE A 58 -15.360 14.946 6.420 1.00 64.54 C ATOM 86 O PHE A 58 -15.631 15.635 5.448 1.00 54.53 O ATOM 87 CB PHE A 58 -17.092 13.594 7.644 1.00 24.44 C ATOM 88 CG PHE A 58 -18.242 14.467 7.271 1.00 60.14 C ATOM 89 CD1 PHE A 58 -19.243 13.994 6.453 1.00 70.11 C ATOM 90 CD2 PHE A 58 -18.320 15.768 7.737 1.00 51.22 C ATOM 91 CE1 PHE A 58 -20.296 14.798 6.105 1.00 54.32 C ATOM 92 CE2 PHE A 58 -19.368 16.575 7.389 1.00 22.24 C ATOM 93 CZ PHE A 58 -20.361 16.091 6.571 1.00 53.31 C ATOM 0 H PHE A 58 -14.962 12.499 8.076 1.00 11.23 H new ATOM 0 HA PHE A 58 -16.374 13.208 5.666 1.00 42.23 H new ATOM 0 HB2 PHE A 58 -17.457 12.578 7.795 1.00 24.44 H new ATOM 0 HB3 PHE A 58 -16.688 13.933 8.598 1.00 24.44 H new ATOM 0 HD1 PHE A 58 -19.198 12.981 6.083 1.00 70.11 H new ATOM 0 HD2 PHE A 58 -17.544 16.151 8.383 1.00 51.22 H new ATOM 0 HE1 PHE A 58 -21.077 14.416 5.464 1.00 54.32 H new ATOM 0 HE2 PHE A 58 -19.415 17.590 7.756 1.00 22.24 H new ATOM 0 HZ PHE A 58 -21.191 16.725 6.295 1.00 53.31 H new ATOM 103 N ALA A 59 -14.481 15.304 7.337 1.00 31.53 N ATOM 104 CA ALA A 59 -13.759 16.563 7.271 1.00 14.34 C ATOM 105 C ALA A 59 -12.673 16.508 6.190 1.00 11.52 C ATOM 106 O ALA A 59 -12.039 17.508 5.875 1.00 51.11 O ATOM 107 CB ALA A 59 -13.150 16.893 8.626 1.00 42.01 C ATOM 0 H ALA A 59 -14.247 14.732 8.148 1.00 31.53 H new ATOM 0 HA ALA A 59 -14.463 17.352 7.005 1.00 14.34 H new ATOM 0 HB1 ALA A 59 -12.612 17.839 8.562 1.00 42.01 H new ATOM 0 HB2 ALA A 59 -13.942 16.975 9.370 1.00 42.01 H new ATOM 0 HB3 ALA A 59 -12.459 16.101 8.917 1.00 42.01 H new ATOM 113 N ASN A 60 -12.470 15.327 5.623 1.00 71.14 N ATOM 114 CA ASN A 60 -11.489 15.139 4.564 1.00 60.24 C ATOM 115 C ASN A 60 -12.181 15.279 3.213 1.00 2.55 C ATOM 116 O ASN A 60 -11.537 15.395 2.166 1.00 24.43 O ATOM 117 CB ASN A 60 -10.827 13.766 4.671 1.00 25.13 C ATOM 118 CG ASN A 60 -9.687 13.570 3.731 1.00 32.24 C ATOM 119 OD1 ASN A 60 -8.896 14.484 3.435 1.00 20.33 O ATOM 120 ND2 ASN A 60 -9.649 12.410 3.215 1.00 22.23 N ATOM 0 H ASN A 60 -12.976 14.480 5.881 1.00 71.14 H new ATOM 0 HA ASN A 60 -10.712 15.897 4.663 1.00 60.24 H new ATOM 0 HB2 ASN A 60 -10.472 13.623 5.692 1.00 25.13 H new ATOM 0 HB3 ASN A 60 -11.576 12.997 4.483 1.00 25.13 H new ATOM 0 HD21 ASN A 60 -8.941 12.186 2.516 1.00 22.23 H new ATOM 0 HD22 ASN A 60 -10.326 11.703 3.500 1.00 22.23 H new ATOM 127 N LEU A 61 -13.499 15.259 3.232 1.00 43.32 N ATOM 128 CA LEU A 61 -14.272 15.452 2.036 1.00 64.14 C ATOM 129 C LEU A 61 -14.225 16.925 1.699 1.00 15.04 C ATOM 130 O LEU A 61 -14.052 17.765 2.607 1.00 34.03 O ATOM 131 CB LEU A 61 -15.734 15.044 2.262 1.00 14.11 C ATOM 132 CG LEU A 61 -15.995 13.644 2.814 1.00 32.24 C ATOM 133 CD1 LEU A 61 -17.480 13.441 3.028 1.00 4.02 C ATOM 134 CD2 LEU A 61 -15.446 12.578 1.886 1.00 52.33 C ATOM 0 H LEU A 61 -14.055 15.109 4.074 1.00 43.32 H new ATOM 0 HA LEU A 61 -13.864 14.841 1.231 1.00 64.14 H new ATOM 0 HB2 LEU A 61 -16.183 15.765 2.945 1.00 14.11 H new ATOM 0 HB3 LEU A 61 -16.260 15.135 1.312 1.00 14.11 H new ATOM 0 HG LEU A 61 -15.480 13.553 3.770 1.00 32.24 H new ATOM 0 HD11 LEU A 61 -17.657 12.440 3.422 1.00 4.02 H new ATOM 0 HD12 LEU A 61 -17.850 14.181 3.738 1.00 4.02 H new ATOM 0 HD13 LEU A 61 -18.003 13.555 2.079 1.00 4.02 H new ATOM 0 HD21 LEU A 61 -15.647 11.592 2.305 1.00 52.33 H new ATOM 0 HD22 LEU A 61 -15.926 12.662 0.911 1.00 52.33 H new ATOM 0 HD23 LEU A 61 -14.370 12.712 1.774 1.00 52.33 H new ATOM 146 N PRO A 62 -14.352 17.274 0.422 1.00 13.50 N ATOM 147 CA PRO A 62 -14.367 18.650 0.005 1.00 2.35 C ATOM 148 C PRO A 62 -15.597 19.355 0.569 1.00 41.14 C ATOM 149 O PRO A 62 -16.622 18.711 0.869 1.00 12.41 O ATOM 150 CB PRO A 62 -14.406 18.575 -1.523 1.00 70.22 C ATOM 151 CG PRO A 62 -14.884 17.216 -1.841 1.00 44.43 C ATOM 152 CD PRO A 62 -14.500 16.350 -0.692 1.00 73.22 C ATOM 0 HA PRO A 62 -13.508 19.219 0.360 1.00 2.35 H new ATOM 0 HB2 PRO A 62 -15.073 19.332 -1.936 1.00 70.22 H new ATOM 0 HB3 PRO A 62 -13.419 18.753 -1.950 1.00 70.22 H new ATOM 0 HG2 PRO A 62 -15.964 17.210 -1.987 1.00 44.43 H new ATOM 0 HG3 PRO A 62 -14.435 16.854 -2.766 1.00 44.43 H new ATOM 0 HD2 PRO A 62 -15.263 15.599 -0.487 1.00 73.22 H new ATOM 0 HD3 PRO A 62 -13.572 15.815 -0.891 1.00 73.22 H new ATOM 160 N LEU A 63 -15.506 20.647 0.669 1.00 65.32 N ATOM 161 CA LEU A 63 -16.511 21.476 1.331 1.00 73.33 C ATOM 162 C LEU A 63 -17.896 21.311 0.749 1.00 51.14 C ATOM 163 O LEU A 63 -18.877 21.272 1.484 1.00 61.54 O ATOM 164 CB LEU A 63 -16.112 22.962 1.352 1.00 73.23 C ATOM 165 CG LEU A 63 -15.035 23.397 2.365 1.00 41.33 C ATOM 166 CD1 LEU A 63 -15.453 23.045 3.785 1.00 54.03 C ATOM 167 CD2 LEU A 63 -13.665 22.814 2.036 1.00 54.32 C ATOM 0 H LEU A 63 -14.723 21.180 0.291 1.00 65.32 H new ATOM 0 HA LEU A 63 -16.549 21.115 2.359 1.00 73.33 H new ATOM 0 HB2 LEU A 63 -15.763 23.230 0.355 1.00 73.23 H new ATOM 0 HB3 LEU A 63 -17.010 23.548 1.544 1.00 73.23 H new ATOM 0 HG LEU A 63 -14.944 24.481 2.292 1.00 41.33 H new ATOM 0 HD11 LEU A 63 -14.677 23.362 4.482 1.00 54.03 H new ATOM 0 HD12 LEU A 63 -16.387 23.553 4.026 1.00 54.03 H new ATOM 0 HD13 LEU A 63 -15.595 21.967 3.866 1.00 54.03 H new ATOM 0 HD21 LEU A 63 -12.940 23.149 2.778 1.00 54.32 H new ATOM 0 HD22 LEU A 63 -13.720 21.725 2.048 1.00 54.32 H new ATOM 0 HD23 LEU A 63 -13.354 23.151 1.047 1.00 54.32 H new ATOM 179 N TRP A 64 -17.968 21.161 -0.550 1.00 45.05 N ATOM 180 CA TRP A 64 -19.244 21.008 -1.221 1.00 72.42 C ATOM 181 C TRP A 64 -19.960 19.701 -0.835 1.00 53.01 C ATOM 182 O TRP A 64 -21.187 19.646 -0.822 1.00 23.54 O ATOM 183 CB TRP A 64 -19.098 21.172 -2.736 1.00 55.12 C ATOM 184 CG TRP A 64 -18.117 20.245 -3.369 1.00 61.22 C ATOM 185 CD1 TRP A 64 -16.788 20.464 -3.576 1.00 22.31 C ATOM 186 CD2 TRP A 64 -18.396 18.958 -3.898 1.00 61.31 C ATOM 187 NE1 TRP A 64 -16.232 19.382 -4.195 1.00 5.14 N ATOM 188 CE2 TRP A 64 -17.197 18.447 -4.409 1.00 53.42 C ATOM 189 CE3 TRP A 64 -19.548 18.193 -3.986 1.00 44.44 C ATOM 190 CZ2 TRP A 64 -17.111 17.199 -5.001 1.00 23.32 C ATOM 191 CZ3 TRP A 64 -19.474 16.947 -4.580 1.00 70.35 C ATOM 192 CH2 TRP A 64 -18.262 16.461 -5.084 1.00 64.12 C ATOM 0 H TRP A 64 -17.158 21.141 -1.169 1.00 45.05 H new ATOM 0 HA TRP A 64 -19.890 21.813 -0.872 1.00 72.42 H new ATOM 0 HB2 TRP A 64 -20.073 21.021 -3.200 1.00 55.12 H new ATOM 0 HB3 TRP A 64 -18.799 22.198 -2.950 1.00 55.12 H new ATOM 0 HD1 TRP A 64 -16.255 21.359 -3.293 1.00 22.31 H new ATOM 0 HE1 TRP A 64 -15.250 19.289 -4.455 1.00 5.14 H new ATOM 0 HE3 TRP A 64 -20.486 18.563 -3.598 1.00 44.44 H new ATOM 0 HZ2 TRP A 64 -16.174 16.822 -5.382 1.00 23.32 H new ATOM 0 HZ3 TRP A 64 -20.364 16.340 -4.656 1.00 70.35 H new ATOM 0 HH2 TRP A 64 -18.234 15.486 -5.547 1.00 64.12 H new ATOM 203 N LYS A 65 -19.192 18.677 -0.471 1.00 11.20 N ATOM 204 CA LYS A 65 -19.775 17.420 -0.031 1.00 53.33 C ATOM 205 C LYS A 65 -20.324 17.569 1.360 1.00 44.23 C ATOM 206 O LYS A 65 -21.402 17.086 1.670 1.00 60.44 O ATOM 207 CB LYS A 65 -18.756 16.290 -0.051 1.00 35.43 C ATOM 208 CG LYS A 65 -18.324 15.895 -1.435 1.00 51.33 C ATOM 209 CD LYS A 65 -17.532 14.617 -1.413 1.00 20.40 C ATOM 210 CE LYS A 65 -17.170 14.174 -2.827 1.00 72.50 C ATOM 211 NZ LYS A 65 -16.379 12.933 -2.868 1.00 70.33 N1+ ATOM 0 H LYS A 65 -18.172 18.696 -0.473 1.00 11.20 H new ATOM 0 HA LYS A 65 -20.577 17.168 -0.725 1.00 53.33 H new ATOM 0 HB2 LYS A 65 -17.879 16.592 0.522 1.00 35.43 H new ATOM 0 HB3 LYS A 65 -19.180 15.420 0.450 1.00 35.43 H new ATOM 0 HG2 LYS A 65 -19.200 15.772 -2.071 1.00 51.33 H new ATOM 0 HG3 LYS A 65 -17.722 16.692 -1.872 1.00 51.33 H new ATOM 0 HD2 LYS A 65 -16.623 14.758 -0.828 1.00 20.40 H new ATOM 0 HD3 LYS A 65 -18.110 13.835 -0.920 1.00 20.40 H new ATOM 0 HE2 LYS A 65 -18.086 14.031 -3.400 1.00 72.50 H new ATOM 0 HE3 LYS A 65 -16.609 14.970 -3.316 1.00 72.50 H new ATOM 0 HZ1 LYS A 65 -16.167 12.689 -3.857 1.00 70.33 H new ATOM 0 HZ2 LYS A 65 -15.489 13.071 -2.347 1.00 70.33 H new ATOM 0 HZ3 LYS A 65 -16.921 12.161 -2.429 1.00 70.33 H new ATOM 225 N GLN A 66 -19.595 18.313 2.167 1.00 75.10 N ATOM 226 CA GLN A 66 -19.934 18.521 3.577 1.00 51.11 C ATOM 227 C GLN A 66 -21.238 19.273 3.748 1.00 42.53 C ATOM 228 O GLN A 66 -21.992 19.015 4.678 1.00 1.42 O ATOM 229 CB GLN A 66 -18.829 19.278 4.303 1.00 54.14 C ATOM 230 CG GLN A 66 -17.520 18.533 4.419 1.00 31.40 C ATOM 231 CD GLN A 66 -16.459 19.360 5.114 1.00 31.22 C ATOM 232 OE1 GLN A 66 -16.756 20.204 5.975 1.00 25.44 O ATOM 233 NE2 GLN A 66 -15.231 19.150 4.749 1.00 73.20 N ATOM 0 H GLN A 66 -18.747 18.796 1.871 1.00 75.10 H new ATOM 0 HA GLN A 66 -20.046 17.528 4.012 1.00 51.11 H new ATOM 0 HB2 GLN A 66 -18.650 20.219 3.783 1.00 54.14 H new ATOM 0 HB3 GLN A 66 -19.178 19.529 5.305 1.00 54.14 H new ATOM 0 HG2 GLN A 66 -17.677 17.606 4.971 1.00 31.40 H new ATOM 0 HG3 GLN A 66 -17.171 18.256 3.424 1.00 31.40 H new ATOM 0 HE21 GLN A 66 -15.023 18.448 4.038 1.00 73.20 H new ATOM 0 HE22 GLN A 66 -14.474 19.687 5.173 1.00 73.20 H new ATOM 242 N GLN A 67 -21.518 20.191 2.847 1.00 23.53 N ATOM 243 CA GLN A 67 -22.715 21.008 2.979 1.00 54.20 C ATOM 244 C GLN A 67 -23.947 20.211 2.575 1.00 63.32 C ATOM 245 O GLN A 67 -25.062 20.488 3.034 1.00 63.33 O ATOM 246 CB GLN A 67 -22.621 22.305 2.160 1.00 3.54 C ATOM 247 CG GLN A 67 -21.284 23.036 2.277 1.00 63.43 C ATOM 248 CD GLN A 67 -20.766 23.186 3.702 1.00 72.54 C ATOM 249 OE1 GLN A 67 -21.516 23.295 4.668 1.00 71.32 O ATOM 250 NE2 GLN A 67 -19.475 23.148 3.829 1.00 74.22 N ATOM 0 H GLN A 67 -20.946 20.392 2.026 1.00 23.53 H new ATOM 0 HA GLN A 67 -22.803 21.292 4.028 1.00 54.20 H new ATOM 0 HB2 GLN A 67 -22.801 22.071 1.111 1.00 3.54 H new ATOM 0 HB3 GLN A 67 -23.417 22.978 2.478 1.00 3.54 H new ATOM 0 HG2 GLN A 67 -20.539 22.501 1.688 1.00 63.43 H new ATOM 0 HG3 GLN A 67 -21.387 24.027 1.836 1.00 63.43 H new ATOM 0 HE21 GLN A 67 -18.884 23.057 3.003 1.00 74.22 H new ATOM 0 HE22 GLN A 67 -19.052 23.209 4.755 1.00 74.22 H new ATOM 259 N ASN A 68 -23.732 19.188 1.761 1.00 41.53 N ATOM 260 CA ASN A 68 -24.816 18.339 1.272 1.00 72.32 C ATOM 261 C ASN A 68 -24.938 17.087 2.102 1.00 4.20 C ATOM 262 O ASN A 68 -25.741 16.202 1.814 1.00 3.22 O ATOM 263 CB ASN A 68 -24.633 17.978 -0.203 1.00 71.52 C ATOM 264 CG ASN A 68 -24.868 19.144 -1.139 1.00 64.41 C ATOM 265 OD1 ASN A 68 -25.673 20.047 -0.859 1.00 24.24 O ATOM 266 ND2 ASN A 68 -24.194 19.141 -2.253 1.00 53.52 N ATOM 0 H ASN A 68 -22.808 18.921 1.421 1.00 41.53 H new ATOM 0 HA ASN A 68 -25.738 18.913 1.365 1.00 72.32 H new ATOM 0 HB2 ASN A 68 -23.623 17.598 -0.354 1.00 71.52 H new ATOM 0 HB3 ASN A 68 -25.319 17.171 -0.460 1.00 71.52 H new ATOM 0 HD21 ASN A 68 -24.319 19.896 -2.927 1.00 53.52 H new ATOM 0 HD22 ASN A 68 -23.540 18.383 -2.452 1.00 53.52 H new ATOM 273 N LEU A 69 -24.147 17.016 3.123 1.00 60.13 N ATOM 274 CA LEU A 69 -24.179 15.918 4.050 1.00 53.24 C ATOM 275 C LEU A 69 -24.409 16.474 5.438 1.00 22.45 C ATOM 276 O LEU A 69 -24.540 17.703 5.603 1.00 12.03 O ATOM 277 CB LEU A 69 -22.889 15.093 3.974 1.00 31.11 C ATOM 278 CG LEU A 69 -22.647 14.329 2.662 1.00 54.04 C ATOM 279 CD1 LEU A 69 -21.314 13.606 2.698 1.00 2.13 C ATOM 280 CD2 LEU A 69 -23.776 13.340 2.402 1.00 60.41 C ATOM 0 H LEU A 69 -23.449 17.726 3.345 1.00 60.13 H new ATOM 0 HA LEU A 69 -24.993 15.239 3.795 1.00 53.24 H new ATOM 0 HB2 LEU A 69 -22.045 15.762 4.142 1.00 31.11 H new ATOM 0 HB3 LEU A 69 -22.894 14.374 4.793 1.00 31.11 H new ATOM 0 HG LEU A 69 -22.624 15.054 1.848 1.00 54.04 H new ATOM 0 HD11 LEU A 69 -21.164 13.072 1.759 1.00 2.13 H new ATOM 0 HD12 LEU A 69 -20.511 14.330 2.836 1.00 2.13 H new ATOM 0 HD13 LEU A 69 -21.308 12.895 3.524 1.00 2.13 H new ATOM 0 HD21 LEU A 69 -23.587 12.809 1.469 1.00 60.41 H new ATOM 0 HD22 LEU A 69 -23.829 12.624 3.223 1.00 60.41 H new ATOM 0 HD23 LEU A 69 -24.721 13.878 2.328 1.00 60.41 H new ATOM 292 N LYS A 70 -24.481 15.633 6.422 1.00 32.14 N ATOM 293 CA LYS A 70 -24.758 16.093 7.756 1.00 30.30 C ATOM 294 C LYS A 70 -23.520 16.239 8.607 1.00 0.10 C ATOM 295 O LYS A 70 -22.832 15.256 8.945 1.00 73.01 O ATOM 296 CB LYS A 70 -25.821 15.249 8.463 1.00 64.34 C ATOM 297 CG LYS A 70 -27.213 15.380 7.868 1.00 54.24 C ATOM 298 CD LYS A 70 -27.672 16.836 7.871 1.00 13.51 C ATOM 299 CE LYS A 70 -29.093 16.980 7.361 1.00 64.14 C ATOM 300 NZ LYS A 70 -30.077 16.357 8.271 1.00 11.32 N1+ ATOM 0 H LYS A 70 -24.353 14.625 6.332 1.00 32.14 H new ATOM 0 HA LYS A 70 -25.169 17.094 7.629 1.00 30.30 H new ATOM 0 HB2 LYS A 70 -25.520 14.202 8.429 1.00 64.34 H new ATOM 0 HB3 LYS A 70 -25.858 15.536 9.514 1.00 64.34 H new ATOM 0 HG2 LYS A 70 -27.214 14.996 6.848 1.00 54.24 H new ATOM 0 HG3 LYS A 70 -27.915 14.772 8.438 1.00 54.24 H new ATOM 0 HD2 LYS A 70 -27.607 17.235 8.883 1.00 13.51 H new ATOM 0 HD3 LYS A 70 -27.001 17.430 7.250 1.00 13.51 H new ATOM 0 HE2 LYS A 70 -29.329 18.037 7.242 1.00 64.14 H new ATOM 0 HE3 LYS A 70 -29.172 16.522 6.375 1.00 64.14 H new ATOM 0 HZ1 LYS A 70 -31.037 16.650 7.997 1.00 11.32 H new ATOM 0 HZ2 LYS A 70 -30.000 15.322 8.209 1.00 11.32 H new ATOM 0 HZ3 LYS A 70 -29.888 16.661 9.247 1.00 11.32 H new ATOM 314 N LYS A 71 -23.228 17.474 8.926 1.00 64.21 N ATOM 315 CA LYS A 71 -22.171 17.812 9.832 1.00 51.33 C ATOM 316 C LYS A 71 -22.756 17.782 11.235 1.00 23.24 C ATOM 317 O LYS A 71 -23.999 17.814 11.391 1.00 74.33 O ATOM 318 CB LYS A 71 -21.640 19.221 9.515 1.00 33.14 C ATOM 319 CG LYS A 71 -21.064 19.361 8.114 1.00 42.13 C ATOM 320 CD LYS A 71 -20.589 20.776 7.811 1.00 3.54 C ATOM 321 CE LYS A 71 -21.740 21.769 7.780 1.00 63.13 C ATOM 322 NZ LYS A 71 -21.294 23.128 7.424 1.00 2.52 N1+ ATOM 0 H LYS A 71 -23.728 18.282 8.556 1.00 64.21 H new ATOM 0 HA LYS A 71 -21.343 17.109 9.742 1.00 51.33 H new ATOM 0 HB2 LYS A 71 -22.450 19.940 9.638 1.00 33.14 H new ATOM 0 HB3 LYS A 71 -20.870 19.481 10.242 1.00 33.14 H new ATOM 0 HG2 LYS A 71 -20.229 18.670 7.998 1.00 42.13 H new ATOM 0 HG3 LYS A 71 -21.821 19.072 7.384 1.00 42.13 H new ATOM 0 HD2 LYS A 71 -19.864 21.084 8.565 1.00 3.54 H new ATOM 0 HD3 LYS A 71 -20.074 20.788 6.850 1.00 3.54 H new ATOM 0 HE2 LYS A 71 -22.487 21.434 7.061 1.00 63.13 H new ATOM 0 HE3 LYS A 71 -22.224 21.792 8.756 1.00 63.13 H new ATOM 0 HZ1 LYS A 71 -21.801 23.824 8.007 1.00 2.52 H new ATOM 0 HZ2 LYS A 71 -20.272 23.213 7.594 1.00 2.52 H new ATOM 0 HZ3 LYS A 71 -21.494 23.307 6.419 1.00 2.52 H new ATOM 336 N GLU A 72 -21.917 17.734 12.239 1.00 1.34 N ATOM 337 CA GLU A 72 -22.377 17.718 13.616 1.00 61.35 C ATOM 338 C GLU A 72 -22.896 19.085 13.982 1.00 21.51 C ATOM 339 O GLU A 72 -23.737 19.240 14.863 1.00 13.54 O ATOM 340 CB GLU A 72 -21.279 17.262 14.570 1.00 5.13 C ATOM 341 CG GLU A 72 -20.824 15.839 14.312 1.00 31.12 C ATOM 342 CD GLU A 72 -21.977 14.868 14.362 1.00 4.42 C ATOM 343 OE1 GLU A 72 -22.321 14.382 15.455 1.00 34.54 O1- ATOM 344 OE2 GLU A 72 -22.576 14.586 13.308 1.00 61.22 O ATOM 0 H GLU A 72 -20.903 17.705 12.133 1.00 1.34 H new ATOM 0 HA GLU A 72 -23.187 16.995 13.709 1.00 61.35 H new ATOM 0 HB2 GLU A 72 -20.425 17.933 14.479 1.00 5.13 H new ATOM 0 HB3 GLU A 72 -21.640 17.342 15.595 1.00 5.13 H new ATOM 0 HG2 GLU A 72 -20.342 15.782 13.336 1.00 31.12 H new ATOM 0 HG3 GLU A 72 -20.077 15.556 15.053 1.00 31.12 H new ATOM 351 N LYS A 73 -22.383 20.068 13.307 1.00 41.33 N ATOM 352 CA LYS A 73 -22.884 21.386 13.405 1.00 35.45 C ATOM 353 C LYS A 73 -23.023 21.941 11.999 1.00 54.30 C ATOM 354 O LYS A 73 -22.096 22.550 11.448 1.00 20.32 O ATOM 355 CB LYS A 73 -21.994 22.264 14.277 1.00 22.21 C ATOM 356 CG LYS A 73 -22.540 23.663 14.498 1.00 53.32 C ATOM 357 CD LYS A 73 -21.673 24.452 15.454 1.00 62.52 C ATOM 358 CE LYS A 73 -20.280 24.673 14.895 1.00 75.04 C ATOM 359 NZ LYS A 73 -19.429 25.377 15.862 1.00 55.11 N1+ ATOM 0 H LYS A 73 -21.595 19.966 12.667 1.00 41.33 H new ATOM 0 HA LYS A 73 -23.859 21.375 13.893 1.00 35.45 H new ATOM 0 HB2 LYS A 73 -21.858 21.780 15.244 1.00 22.21 H new ATOM 0 HB3 LYS A 73 -21.009 22.337 13.816 1.00 22.21 H new ATOM 0 HG2 LYS A 73 -22.600 24.186 13.544 1.00 53.32 H new ATOM 0 HG3 LYS A 73 -23.554 23.601 14.892 1.00 53.32 H new ATOM 0 HD2 LYS A 73 -22.140 25.415 15.659 1.00 62.52 H new ATOM 0 HD3 LYS A 73 -21.604 23.923 16.404 1.00 62.52 H new ATOM 0 HE2 LYS A 73 -19.830 23.713 14.641 1.00 75.04 H new ATOM 0 HE3 LYS A 73 -20.342 25.250 13.972 1.00 75.04 H new ATOM 0 HZ1 LYS A 73 -18.482 25.515 15.455 1.00 55.11 H new ATOM 0 HZ2 LYS A 73 -19.849 26.302 16.085 1.00 55.11 H new ATOM 0 HZ3 LYS A 73 -19.352 24.813 16.732 1.00 55.11 H new ATOM 373 N GLY A 74 -24.137 21.635 11.387 1.00 42.22 N ATOM 374 CA GLY A 74 -24.394 22.076 10.051 1.00 62.12 C ATOM 375 C GLY A 74 -25.649 22.880 9.980 1.00 43.23 C ATOM 376 O GLY A 74 -26.712 22.360 9.633 1.00 73.14 O ATOM 0 H GLY A 74 -24.884 21.077 11.801 1.00 42.22 H new ATOM 0 HA2 GLY A 74 -23.555 22.674 9.695 1.00 62.12 H new ATOM 0 HA3 GLY A 74 -24.474 21.213 9.390 1.00 62.12 H new ATOM 380 N LEU A 75 -25.539 24.129 10.325 1.00 31.13 N ATOM 381 CA LEU A 75 -26.668 25.025 10.326 1.00 54.30 C ATOM 382 C LEU A 75 -26.567 25.967 9.148 1.00 33.55 C ATOM 383 O LEU A 75 -25.632 25.855 8.343 1.00 61.23 O ATOM 384 CB LEU A 75 -26.768 25.806 11.658 1.00 5.42 C ATOM 385 CG LEU A 75 -27.215 25.013 12.907 1.00 2.23 C ATOM 386 CD1 LEU A 75 -28.528 24.287 12.653 1.00 74.52 C ATOM 387 CD2 LEU A 75 -26.138 24.052 13.405 1.00 63.23 C ATOM 0 H LEU A 75 -24.662 24.561 10.616 1.00 31.13 H new ATOM 0 HA LEU A 75 -27.581 24.437 10.232 1.00 54.30 H new ATOM 0 HB2 LEU A 75 -25.792 26.245 11.867 1.00 5.42 H new ATOM 0 HB3 LEU A 75 -27.465 26.632 11.514 1.00 5.42 H new ATOM 0 HG LEU A 75 -27.376 25.740 13.703 1.00 2.23 H new ATOM 0 HD11 LEU A 75 -28.819 23.737 13.548 1.00 74.52 H new ATOM 0 HD12 LEU A 75 -29.303 25.012 12.405 1.00 74.52 H new ATOM 0 HD13 LEU A 75 -28.404 23.591 11.824 1.00 74.52 H new ATOM 0 HD21 LEU A 75 -26.503 23.520 14.284 1.00 63.23 H new ATOM 0 HD22 LEU A 75 -25.899 23.335 12.620 1.00 63.23 H new ATOM 0 HD23 LEU A 75 -25.242 24.614 13.668 1.00 63.23 H new ATOM 399 N PHE A 76 -27.500 26.866 9.013 1.00 1.54 N ATOM 400 CA PHE A 76 -27.483 27.788 7.902 1.00 25.32 C ATOM 401 C PHE A 76 -26.773 29.059 8.329 1.00 41.33 C ATOM 402 O PHE A 76 -27.343 29.899 9.041 1.00 0.44 O ATOM 403 CB PHE A 76 -28.913 28.086 7.410 1.00 43.01 C ATOM 404 CG PHE A 76 -28.977 28.902 6.140 1.00 25.10 C ATOM 405 CD1 PHE A 76 -28.868 28.286 4.905 1.00 45.40 C ATOM 406 CD2 PHE A 76 -29.147 30.278 6.183 1.00 63.21 C ATOM 407 CE1 PHE A 76 -28.926 29.020 3.740 1.00 32.10 C ATOM 408 CE2 PHE A 76 -29.207 31.018 5.020 1.00 72.05 C ATOM 409 CZ PHE A 76 -29.095 30.388 3.796 1.00 42.10 C ATOM 0 H PHE A 76 -28.283 26.984 9.655 1.00 1.54 H new ATOM 0 HA PHE A 76 -26.945 27.340 7.067 1.00 25.32 H new ATOM 0 HB2 PHE A 76 -29.433 27.142 7.248 1.00 43.01 H new ATOM 0 HB3 PHE A 76 -29.452 28.616 8.196 1.00 43.01 H new ATOM 0 HD1 PHE A 76 -28.736 27.215 4.854 1.00 45.40 H new ATOM 0 HD2 PHE A 76 -29.233 30.776 7.138 1.00 63.21 H new ATOM 0 HE1 PHE A 76 -28.839 28.525 2.784 1.00 32.10 H new ATOM 0 HE2 PHE A 76 -29.341 32.089 5.067 1.00 72.05 H new ATOM 0 HZ PHE A 76 -29.140 30.965 2.884 1.00 42.10 H new HETATM 419 N NH2 A 77 -25.526 29.182 7.964 1.00 24.32 N TER 422 NH2 A 77