USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 -140:sc= -1.18 (180deg=-4.21!) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0.289 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.09 K(o=1.1,f=-0.066) USER MOD Single : A 65 LYS NZ :NH3+ 158:sc= 0.34 (180deg=0.0969) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.866 F(o=-2.4!,f=-0.87) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.499 F(o=-1.9!,f=-0.5) USER MOD Single : A 70 MET CE :methyl 140:sc= -1.31 (180deg=-4.06!) 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 -1.149 1.996 3.386 1.00 73.15 C HETATM 2 O ACE A 52 -1.650 3.044 2.951 1.00 60.40 O HETATM 3 CH3 ACE A 52 -0.171 1.210 2.563 1.00 44.24 C HETATM 0 H1 ACE A 52 0.779 1.141 3.094 1.00 44.24 H new HETATM 0 H2 ACE A 52 -0.563 0.208 2.390 1.00 44.24 H new HETATM 0 H3 ACE A 52 -0.017 1.709 1.606 1.00 44.24 H new ATOM 7 N MET A 53 -1.454 1.513 4.565 1.00 75.44 N ATOM 8 CA MET A 53 -2.377 2.209 5.422 1.00 63.34 C ATOM 9 C MET A 53 -1.656 2.892 6.556 1.00 70.14 C ATOM 10 O MET A 53 -1.233 2.261 7.529 1.00 51.15 O ATOM 11 CB MET A 53 -3.507 1.301 5.921 1.00 21.31 C ATOM 12 CG MET A 53 -4.470 1.993 6.887 1.00 2.22 C ATOM 13 SD MET A 53 -5.937 1.012 7.242 1.00 33.53 S ATOM 14 CE MET A 53 -6.750 1.052 5.645 1.00 43.34 C ATOM 0 H MET A 53 -1.079 0.646 4.950 1.00 75.44 H new ATOM 0 HA MET A 53 -2.853 2.984 4.822 1.00 63.34 H new ATOM 0 HB2 MET A 53 -4.070 0.931 5.064 1.00 21.31 H new ATOM 0 HB3 MET A 53 -3.072 0.432 6.415 1.00 21.31 H new ATOM 0 HG2 MET A 53 -3.948 2.207 7.820 1.00 2.22 H new ATOM 0 HG3 MET A 53 -4.774 2.951 6.465 1.00 2.22 H new ATOM 0 HE1 MET A 53 -7.824 1.168 5.787 1.00 43.34 H new ATOM 0 HE2 MET A 53 -6.368 1.891 5.063 1.00 43.34 H new ATOM 0 HE3 MET A 53 -6.553 0.121 5.113 1.00 43.34 H new ATOM 24 N THR A 54 -1.457 4.162 6.384 1.00 62.22 N ATOM 25 CA THR A 54 -0.832 5.007 7.356 1.00 52.11 C ATOM 26 C THR A 54 -1.914 5.793 8.084 1.00 32.23 C ATOM 27 O THR A 54 -3.106 5.631 7.784 1.00 34.34 O ATOM 28 CB THR A 54 0.065 6.007 6.616 1.00 51.42 C ATOM 29 OG1 THR A 54 -0.736 6.678 5.613 1.00 24.21 O ATOM 30 CG2 THR A 54 1.227 5.300 5.938 1.00 4.34 C ATOM 0 H THR A 54 -1.734 4.656 5.536 1.00 62.22 H new ATOM 0 HA THR A 54 -0.252 4.411 8.061 1.00 52.11 H new ATOM 0 HB THR A 54 0.472 6.721 7.332 1.00 51.42 H new ATOM 0 HG1 THR A 54 -0.153 7.203 5.026 1.00 24.21 H new ATOM 0 HG21 THR A 54 1.847 6.032 5.421 1.00 4.34 H new ATOM 0 HG22 THR A 54 1.826 4.783 6.688 1.00 4.34 H new ATOM 0 HG23 THR A 54 0.843 4.577 5.218 1.00 4.34 H new ATOM 38 N ARG A 55 -1.514 6.662 8.996 1.00 44.11 N ATOM 39 CA ARG A 55 -2.448 7.564 9.660 1.00 75.53 C ATOM 40 C ARG A 55 -3.080 8.521 8.660 1.00 2.45 C ATOM 41 O ARG A 55 -4.206 8.979 8.848 1.00 44.42 O ATOM 42 CB ARG A 55 -1.775 8.321 10.807 1.00 72.20 C ATOM 43 CG ARG A 55 -1.573 7.468 12.036 1.00 62.44 C ATOM 44 CD ARG A 55 -0.897 8.219 13.163 1.00 20.45 C ATOM 45 NE ARG A 55 -1.050 7.494 14.428 1.00 60.33 N ATOM 46 CZ ARG A 55 -0.271 7.605 15.514 1.00 72.12 C ATOM 47 NH1 ARG A 55 0.875 8.290 15.467 1.00 23.24 N1+ ATOM 48 NH2 ARG A 55 -0.637 6.997 16.645 1.00 13.30 N ATOM 0 H ARG A 55 -0.545 6.765 9.297 1.00 44.11 H new ATOM 0 HA ARG A 55 -3.244 6.959 10.095 1.00 75.53 H new ATOM 0 HB2 ARG A 55 -0.809 8.698 10.470 1.00 72.20 H new ATOM 0 HB3 ARG A 55 -2.382 9.188 11.069 1.00 72.20 H new ATOM 0 HG2 ARG A 55 -2.539 7.098 12.379 1.00 62.44 H new ATOM 0 HG3 ARG A 55 -0.973 6.597 11.774 1.00 62.44 H new ATOM 0 HD2 ARG A 55 0.161 8.349 12.938 1.00 20.45 H new ATOM 0 HD3 ARG A 55 -1.329 9.216 13.254 1.00 20.45 H new ATOM 0 HE ARG A 55 -1.829 6.838 14.488 1.00 60.33 H new ATOM 0 HH11 ARG A 55 1.167 8.737 14.598 1.00 23.24 H new ATOM 0 HH12 ARG A 55 1.458 8.367 16.300 1.00 23.24 H new ATOM 0 HH21 ARG A 55 -1.501 6.455 16.676 1.00 13.30 H new ATOM 0 HH22 ARG A 55 -0.053 7.074 17.478 1.00 13.30 H new ATOM 62 N SER A 56 -2.365 8.792 7.585 1.00 63.31 N ATOM 63 CA SER A 56 -2.874 9.609 6.516 1.00 1.04 C ATOM 64 C SER A 56 -3.960 8.839 5.766 1.00 64.31 C ATOM 65 O SER A 56 -5.035 9.361 5.491 1.00 14.14 O ATOM 66 CB SER A 56 -1.743 9.955 5.575 1.00 54.14 C ATOM 67 OG SER A 56 -0.671 10.538 6.286 1.00 42.33 O ATOM 0 H SER A 56 -1.416 8.449 7.434 1.00 63.31 H new ATOM 0 HA SER A 56 -3.300 10.527 6.919 1.00 1.04 H new ATOM 0 HB2 SER A 56 -1.401 9.056 5.062 1.00 54.14 H new ATOM 0 HB3 SER A 56 -2.097 10.645 4.809 1.00 54.14 H new ATOM 0 HG SER A 56 0.054 10.755 5.664 1.00 42.33 H new ATOM 73 N ALA A 57 -3.681 7.576 5.473 1.00 64.23 N ATOM 74 CA ALA A 57 -4.636 6.721 4.783 1.00 73.41 C ATOM 75 C ALA A 57 -5.871 6.514 5.643 1.00 12.20 C ATOM 76 O ALA A 57 -6.988 6.523 5.145 1.00 73.33 O ATOM 77 CB ALA A 57 -4.004 5.394 4.430 1.00 51.20 C ATOM 0 H ALA A 57 -2.798 7.120 5.703 1.00 64.23 H new ATOM 0 HA ALA A 57 -4.936 7.211 3.857 1.00 73.41 H new ATOM 0 HB1 ALA A 57 -4.734 4.769 3.915 1.00 51.20 H new ATOM 0 HB2 ALA A 57 -3.146 5.561 3.779 1.00 51.20 H new ATOM 0 HB3 ALA A 57 -3.676 4.893 5.341 1.00 51.20 H new ATOM 83 N PHE A 58 -5.646 6.387 6.945 1.00 75.24 N ATOM 84 CA PHE A 58 -6.708 6.228 7.932 1.00 55.32 C ATOM 85 C PHE A 58 -7.691 7.376 7.856 1.00 64.10 C ATOM 86 O PHE A 58 -8.886 7.165 7.878 1.00 41.34 O ATOM 87 CB PHE A 58 -6.117 6.099 9.355 1.00 12.42 C ATOM 88 CG PHE A 58 -7.124 6.202 10.487 1.00 30.54 C ATOM 89 CD1 PHE A 58 -7.783 5.081 10.980 1.00 23.41 C ATOM 90 CD2 PHE A 58 -7.415 7.438 11.050 1.00 1.32 C ATOM 91 CE1 PHE A 58 -8.705 5.200 12.002 1.00 4.41 C ATOM 92 CE2 PHE A 58 -8.328 7.556 12.061 1.00 54.32 C ATOM 93 CZ PHE A 58 -8.977 6.441 12.539 1.00 12.05 C ATOM 0 H PHE A 58 -4.710 6.392 7.350 1.00 75.24 H new ATOM 0 HA PHE A 58 -7.248 5.309 7.705 1.00 55.32 H new ATOM 0 HB2 PHE A 58 -5.605 5.140 9.432 1.00 12.42 H new ATOM 0 HB3 PHE A 58 -5.363 6.875 9.489 1.00 12.42 H new ATOM 0 HD1 PHE A 58 -7.572 4.109 10.560 1.00 23.41 H new ATOM 0 HD2 PHE A 58 -6.912 8.320 10.683 1.00 1.32 H new ATOM 0 HE1 PHE A 58 -9.211 4.324 12.379 1.00 4.41 H new ATOM 0 HE2 PHE A 58 -8.540 8.526 12.485 1.00 54.32 H new ATOM 0 HZ PHE A 58 -9.700 6.538 13.335 1.00 12.05 H new ATOM 103 N ALA A 59 -7.180 8.574 7.697 1.00 12.42 N ATOM 104 CA ALA A 59 -8.011 9.769 7.657 1.00 72.15 C ATOM 105 C ALA A 59 -8.865 9.821 6.384 1.00 74.34 C ATOM 106 O ALA A 59 -9.841 10.566 6.302 1.00 13.34 O ATOM 107 CB ALA A 59 -7.141 11.001 7.750 1.00 24.33 C ATOM 0 H ALA A 59 -6.182 8.755 7.592 1.00 12.42 H new ATOM 0 HA ALA A 59 -8.689 9.736 8.509 1.00 72.15 H new ATOM 0 HB1 ALA A 59 -7.768 11.892 7.720 1.00 24.33 H new ATOM 0 HB2 ALA A 59 -6.582 10.982 8.686 1.00 24.33 H new ATOM 0 HB3 ALA A 59 -6.444 11.019 6.912 1.00 24.33 H new ATOM 113 N ASN A 60 -8.496 9.028 5.402 1.00 24.20 N ATOM 114 CA ASN A 60 -9.208 8.991 4.131 1.00 24.13 C ATOM 115 C ASN A 60 -10.180 7.823 4.084 1.00 42.53 C ATOM 116 O ASN A 60 -10.981 7.696 3.144 1.00 15.13 O ATOM 117 CB ASN A 60 -8.228 8.937 2.943 1.00 40.25 C ATOM 118 CG ASN A 60 -7.479 10.252 2.712 1.00 62.13 C ATOM 119 OD1 ASN A 60 -7.913 11.114 1.942 1.00 14.04 O ATOM 120 ND2 ASN A 60 -6.366 10.432 3.375 1.00 11.24 N ATOM 0 H ASN A 60 -7.700 8.392 5.455 1.00 24.20 H new ATOM 0 HA ASN A 60 -9.783 9.913 4.048 1.00 24.13 H new ATOM 0 HB2 ASN A 60 -7.504 8.141 3.115 1.00 40.25 H new ATOM 0 HB3 ASN A 60 -8.779 8.678 2.039 1.00 40.25 H new ATOM 0 HD21 ASN A 60 -5.839 11.298 3.261 1.00 11.24 H new ATOM 0 HD22 ASN A 60 -6.025 9.707 4.006 1.00 11.24 H new ATOM 127 N LEU A 61 -10.102 6.950 5.080 1.00 21.41 N ATOM 128 CA LEU A 61 -11.021 5.836 5.187 1.00 4.45 C ATOM 129 C LEU A 61 -12.424 6.302 5.554 1.00 41.44 C ATOM 130 O LEU A 61 -12.594 7.371 6.176 1.00 73.12 O ATOM 131 CB LEU A 61 -10.533 4.868 6.237 1.00 61.44 C ATOM 132 CG LEU A 61 -9.137 4.334 6.034 1.00 22.52 C ATOM 133 CD1 LEU A 61 -8.795 3.395 7.143 1.00 32.21 C ATOM 134 CD2 LEU A 61 -9.000 3.655 4.683 1.00 72.44 C ATOM 0 H LEU A 61 -9.407 6.997 5.825 1.00 21.41 H new ATOM 0 HA LEU A 61 -11.063 5.347 4.214 1.00 4.45 H new ATOM 0 HB2 LEU A 61 -10.576 5.361 7.208 1.00 61.44 H new ATOM 0 HB3 LEU A 61 -11.223 4.025 6.277 1.00 61.44 H new ATOM 0 HG LEU A 61 -8.436 5.169 6.048 1.00 22.52 H new ATOM 0 HD11 LEU A 61 -7.786 3.010 6.995 1.00 32.21 H new ATOM 0 HD12 LEU A 61 -8.846 3.923 8.095 1.00 32.21 H new ATOM 0 HD13 LEU A 61 -9.503 2.566 7.149 1.00 32.21 H new ATOM 0 HD21 LEU A 61 -7.983 3.280 4.566 1.00 72.44 H new ATOM 0 HD22 LEU A 61 -9.702 2.824 4.621 1.00 72.44 H new ATOM 0 HD23 LEU A 61 -9.216 4.373 3.892 1.00 72.44 H new ATOM 146 N PRO A 62 -13.450 5.515 5.160 1.00 53.13 N ATOM 147 CA PRO A 62 -14.846 5.803 5.490 1.00 14.42 C ATOM 148 C PRO A 62 -15.084 5.770 6.995 1.00 10.00 C ATOM 149 O PRO A 62 -14.318 5.135 7.737 1.00 61.44 O ATOM 150 CB PRO A 62 -15.630 4.680 4.801 1.00 71.22 C ATOM 151 CG PRO A 62 -14.634 3.619 4.497 1.00 13.33 C ATOM 152 CD PRO A 62 -13.314 4.297 4.349 1.00 25.01 C ATOM 0 HA PRO A 62 -15.146 6.799 5.163 1.00 14.42 H new ATOM 0 HB2 PRO A 62 -16.420 4.301 5.449 1.00 71.22 H new ATOM 0 HB3 PRO A 62 -16.109 5.039 3.890 1.00 71.22 H new ATOM 0 HG2 PRO A 62 -14.601 2.879 5.297 1.00 13.33 H new ATOM 0 HG3 PRO A 62 -14.901 3.089 3.583 1.00 13.33 H new ATOM 0 HD2 PRO A 62 -12.499 3.668 4.707 1.00 25.01 H new ATOM 0 HD3 PRO A 62 -13.101 4.533 3.306 1.00 25.01 H new ATOM 160 N LEU A 63 -16.150 6.416 7.432 1.00 24.53 N ATOM 161 CA LEU A 63 -16.490 6.550 8.851 1.00 64.31 C ATOM 162 C LEU A 63 -16.571 5.205 9.555 1.00 70.22 C ATOM 163 O LEU A 63 -16.068 5.052 10.671 1.00 70.34 O ATOM 164 CB LEU A 63 -17.814 7.270 9.012 1.00 65.14 C ATOM 165 CG LEU A 63 -18.213 7.620 10.446 1.00 55.23 C ATOM 166 CD1 LEU A 63 -17.208 8.581 11.062 1.00 43.20 C ATOM 167 CD2 LEU A 63 -19.610 8.206 10.480 1.00 4.22 C ATOM 0 H LEU A 63 -16.817 6.871 6.809 1.00 24.53 H new ATOM 0 HA LEU A 63 -15.689 7.128 9.311 1.00 64.31 H new ATOM 0 HB2 LEU A 63 -17.778 8.191 8.430 1.00 65.14 H new ATOM 0 HB3 LEU A 63 -18.598 6.650 8.578 1.00 65.14 H new ATOM 0 HG LEU A 63 -18.213 6.705 11.038 1.00 55.23 H new ATOM 0 HD11 LEU A 63 -17.509 8.818 12.082 1.00 43.20 H new ATOM 0 HD12 LEU A 63 -16.221 8.118 11.073 1.00 43.20 H new ATOM 0 HD13 LEU A 63 -17.172 9.497 10.472 1.00 43.20 H new ATOM 0 HD21 LEU A 63 -19.878 8.449 11.508 1.00 4.22 H new ATOM 0 HD22 LEU A 63 -19.640 9.111 9.873 1.00 4.22 H new ATOM 0 HD23 LEU A 63 -20.319 7.480 10.083 1.00 4.22 H new ATOM 179 N TRP A 64 -17.183 4.232 8.908 1.00 64.22 N ATOM 180 CA TRP A 64 -17.314 2.910 9.491 1.00 63.33 C ATOM 181 C TRP A 64 -15.934 2.286 9.737 1.00 54.10 C ATOM 182 O TRP A 64 -15.733 1.565 10.707 1.00 34.10 O ATOM 183 CB TRP A 64 -18.194 1.982 8.626 1.00 25.24 C ATOM 184 CG TRP A 64 -17.608 1.568 7.305 1.00 3.44 C ATOM 185 CD1 TRP A 64 -17.823 2.138 6.094 1.00 31.54 C ATOM 186 CD2 TRP A 64 -16.719 0.470 7.077 1.00 52.41 C ATOM 187 NE1 TRP A 64 -17.101 1.482 5.134 1.00 61.50 N ATOM 188 CE2 TRP A 64 -16.420 0.450 5.716 1.00 74.44 C ATOM 189 CE3 TRP A 64 -16.140 -0.488 7.908 1.00 34.31 C ATOM 190 CZ2 TRP A 64 -15.568 -0.494 5.162 1.00 50.11 C ATOM 191 CZ3 TRP A 64 -15.301 -1.420 7.361 1.00 52.25 C ATOM 192 CH2 TRP A 64 -15.020 -1.418 6.002 1.00 2.43 C ATOM 0 H TRP A 64 -17.596 4.331 7.981 1.00 64.22 H new ATOM 0 HA TRP A 64 -17.817 3.026 10.451 1.00 63.33 H new ATOM 0 HB2 TRP A 64 -18.416 1.083 9.201 1.00 25.24 H new ATOM 0 HB3 TRP A 64 -19.144 2.483 8.439 1.00 25.24 H new ATOM 0 HD1 TRP A 64 -18.469 2.985 5.913 1.00 31.54 H new ATOM 0 HE1 TRP A 64 -17.075 1.724 4.144 1.00 61.50 H new ATOM 0 HE3 TRP A 64 -16.351 -0.494 8.967 1.00 34.31 H new ATOM 0 HZ2 TRP A 64 -15.347 -0.497 4.105 1.00 50.11 H new ATOM 0 HZ3 TRP A 64 -14.851 -2.168 7.996 1.00 52.25 H new ATOM 0 HH2 TRP A 64 -14.352 -2.165 5.600 1.00 2.43 H new ATOM 203 N LYS A 65 -14.980 2.621 8.873 1.00 1.03 N ATOM 204 CA LYS A 65 -13.627 2.094 8.964 1.00 74.23 C ATOM 205 C LYS A 65 -12.871 2.732 10.087 1.00 20.24 C ATOM 206 O LYS A 65 -11.980 2.140 10.657 1.00 32.33 O ATOM 207 CB LYS A 65 -12.868 2.257 7.647 1.00 63.40 C ATOM 208 CG LYS A 65 -12.851 1.009 6.806 1.00 14.22 C ATOM 209 CD LYS A 65 -11.440 0.480 6.633 1.00 71.12 C ATOM 210 CE LYS A 65 -11.417 -0.971 6.164 1.00 2.52 C ATOM 211 NZ LYS A 65 -11.886 -1.155 4.774 1.00 5.33 N1+ ATOM 0 H LYS A 65 -15.125 3.263 8.094 1.00 1.03 H new ATOM 0 HA LYS A 65 -13.712 1.027 9.171 1.00 74.23 H new ATOM 0 HB2 LYS A 65 -13.321 3.066 7.074 1.00 63.40 H new ATOM 0 HB3 LYS A 65 -11.842 2.554 7.863 1.00 63.40 H new ATOM 0 HG2 LYS A 65 -13.473 0.245 7.272 1.00 14.22 H new ATOM 0 HG3 LYS A 65 -13.285 1.221 5.829 1.00 14.22 H new ATOM 0 HD2 LYS A 65 -10.908 1.101 5.912 1.00 71.12 H new ATOM 0 HD3 LYS A 65 -10.906 0.562 7.579 1.00 71.12 H new ATOM 0 HE2 LYS A 65 -10.400 -1.355 6.249 1.00 2.52 H new ATOM 0 HE3 LYS A 65 -12.040 -1.569 6.830 1.00 2.52 H new ATOM 0 HZ1 LYS A 65 -11.511 -2.048 4.396 1.00 5.33 H new ATOM 0 HZ2 LYS A 65 -12.926 -1.182 4.759 1.00 5.33 H new ATOM 0 HZ3 LYS A 65 -11.552 -0.364 4.187 1.00 5.33 H new ATOM 225 N GLN A 66 -13.246 3.936 10.406 1.00 2.34 N ATOM 226 CA GLN A 66 -12.629 4.668 11.496 1.00 73.22 C ATOM 227 C GLN A 66 -12.987 3.993 12.782 1.00 12.12 C ATOM 228 O GLN A 66 -12.140 3.745 13.628 1.00 42.42 O ATOM 229 CB GLN A 66 -13.127 6.105 11.487 1.00 20.13 C ATOM 230 CG GLN A 66 -12.945 6.733 10.134 1.00 60.01 C ATOM 231 CD GLN A 66 -11.502 6.965 9.785 1.00 34.34 C ATOM 232 OE1 GLN A 66 -10.790 5.911 9.430 1.00 31.31 O flip ATOM 233 NE2 GLN A 66 -10.992 8.069 9.976 1.00 11.42 N flip ATOM 0 H GLN A 66 -13.986 4.446 9.924 1.00 2.34 H new ATOM 0 HA GLN A 66 -11.545 4.680 11.384 1.00 73.22 H new ATOM 0 HB2 GLN A 66 -14.181 6.129 11.764 1.00 20.13 H new ATOM 0 HB3 GLN A 66 -12.587 6.685 12.236 1.00 20.13 H new ATOM 0 HG2 GLN A 66 -13.398 6.092 9.378 1.00 60.01 H new ATOM 0 HG3 GLN A 66 -13.478 7.684 10.106 1.00 60.01 H new ATOM 0 HE21 GLN A 66 -11.575 8.860 10.249 1.00 11.42 H new ATOM 0 HE22 GLN A 66 -9.986 8.193 9.861 1.00 11.42 H new ATOM 242 N GLN A 67 -14.234 3.613 12.865 1.00 40.44 N ATOM 243 CA GLN A 67 -14.766 2.959 14.028 1.00 65.43 C ATOM 244 C GLN A 67 -14.173 1.577 14.131 1.00 65.11 C ATOM 245 O GLN A 67 -13.686 1.195 15.171 1.00 4.24 O ATOM 246 CB GLN A 67 -16.269 2.838 13.917 1.00 72.12 C ATOM 247 CG GLN A 67 -16.969 4.149 13.604 1.00 43.24 C ATOM 248 CD GLN A 67 -18.464 3.998 13.474 1.00 21.33 C ATOM 249 OE1 GLN A 67 -19.058 4.811 12.647 1.00 43.32 O flip ATOM 250 NE2 GLN A 67 -19.080 3.141 14.111 1.00 3.14 N flip ATOM 0 H GLN A 67 -14.915 3.751 12.119 1.00 40.44 H new ATOM 0 HA GLN A 67 -14.516 3.546 14.912 1.00 65.43 H new ATOM 0 HB2 GLN A 67 -16.509 2.114 13.138 1.00 72.12 H new ATOM 0 HB3 GLN A 67 -16.662 2.442 14.853 1.00 72.12 H new ATOM 0 HG2 GLN A 67 -16.749 4.870 14.391 1.00 43.24 H new ATOM 0 HG3 GLN A 67 -16.568 4.557 12.676 1.00 43.24 H new ATOM 0 HE21 GLN A 67 -18.580 2.522 14.749 1.00 3.14 H new ATOM 0 HE22 GLN A 67 -20.090 3.051 14.000 1.00 3.14 H new ATOM 259 N ALA A 68 -14.161 0.870 13.005 1.00 20.40 N ATOM 260 CA ALA A 68 -13.689 -0.506 12.934 1.00 11.25 C ATOM 261 C ALA A 68 -12.221 -0.622 13.316 1.00 13.14 C ATOM 262 O ALA A 68 -11.802 -1.601 13.937 1.00 21.40 O ATOM 263 CB ALA A 68 -13.925 -1.065 11.542 1.00 23.21 C ATOM 0 H ALA A 68 -14.481 1.240 12.110 1.00 20.40 H new ATOM 0 HA ALA A 68 -14.257 -1.092 13.656 1.00 11.25 H new ATOM 0 HB1 ALA A 68 -13.569 -2.094 11.498 1.00 23.21 H new ATOM 0 HB2 ALA A 68 -14.991 -1.040 11.316 1.00 23.21 H new ATOM 0 HB3 ALA A 68 -13.385 -0.463 10.812 1.00 23.21 H new ATOM 269 N LEU A 69 -11.448 0.380 12.970 1.00 73.31 N ATOM 270 CA LEU A 69 -10.036 0.368 13.259 1.00 43.43 C ATOM 271 C LEU A 69 -9.756 0.826 14.660 1.00 54.11 C ATOM 272 O LEU A 69 -9.091 0.134 15.413 1.00 24.00 O ATOM 273 CB LEU A 69 -9.280 1.206 12.263 1.00 31.35 C ATOM 274 CG LEU A 69 -9.245 0.660 10.842 1.00 11.21 C ATOM 275 CD1 LEU A 69 -8.453 1.578 9.963 1.00 71.22 C ATOM 276 CD2 LEU A 69 -8.661 -0.745 10.811 1.00 61.32 C ATOM 0 H LEU A 69 -11.776 1.216 12.486 1.00 73.31 H new ATOM 0 HA LEU A 69 -9.692 -0.663 13.174 1.00 43.43 H new ATOM 0 HB2 LEU A 69 -9.723 2.201 12.241 1.00 31.35 H new ATOM 0 HB3 LEU A 69 -8.255 1.322 12.615 1.00 31.35 H new ATOM 0 HG LEU A 69 -10.267 0.604 10.468 1.00 11.21 H new ATOM 0 HD11 LEU A 69 -8.432 1.181 8.948 1.00 71.22 H new ATOM 0 HD12 LEU A 69 -8.915 2.565 9.957 1.00 71.22 H new ATOM 0 HD13 LEU A 69 -7.434 1.657 10.343 1.00 71.22 H new ATOM 0 HD21 LEU A 69 -8.648 -1.111 9.784 1.00 61.32 H new ATOM 0 HD22 LEU A 69 -7.644 -0.725 11.202 1.00 61.32 H new ATOM 0 HD23 LEU A 69 -9.273 -1.407 11.424 1.00 61.32 H new ATOM 288 N MET A 70 -10.301 1.971 15.038 1.00 51.40 N ATOM 289 CA MET A 70 -10.084 2.509 16.389 1.00 30.20 C ATOM 290 C MET A 70 -10.684 1.586 17.456 1.00 22.22 C ATOM 291 O MET A 70 -10.337 1.660 18.649 1.00 50.13 O ATOM 292 CB MET A 70 -10.654 3.900 16.497 1.00 1.11 C ATOM 293 CG MET A 70 -10.055 4.904 15.516 1.00 11.54 C ATOM 294 SD MET A 70 -8.391 5.509 15.928 1.00 44.03 S ATOM 295 CE MET A 70 -7.341 4.106 15.518 1.00 12.44 C ATOM 0 H MET A 70 -10.893 2.548 14.441 1.00 51.40 H new ATOM 0 HA MET A 70 -9.010 2.562 16.566 1.00 30.20 H new ATOM 0 HB2 MET A 70 -11.731 3.852 16.337 1.00 1.11 H new ATOM 0 HB3 MET A 70 -10.499 4.265 17.512 1.00 1.11 H new ATOM 0 HG2 MET A 70 -10.020 4.444 14.529 1.00 11.54 H new ATOM 0 HG3 MET A 70 -10.726 5.760 15.445 1.00 11.54 H new ATOM 0 HE1 MET A 70 -6.426 4.462 15.044 1.00 12.44 H new ATOM 0 HE2 MET A 70 -7.090 3.561 16.428 1.00 12.44 H new ATOM 0 HE3 MET A 70 -7.870 3.443 14.833 1.00 12.44 H new ATOM 305 N LYS A 71 -11.593 0.728 17.020 1.00 54.34 N ATOM 306 CA LYS A 71 -12.176 -0.315 17.836 1.00 22.10 C ATOM 307 C LYS A 71 -11.080 -1.211 18.443 1.00 41.00 C ATOM 308 O LYS A 71 -11.223 -1.656 19.575 1.00 21.31 O ATOM 309 CB LYS A 71 -13.183 -1.132 16.973 1.00 63.50 C ATOM 310 CG LYS A 71 -14.010 -2.222 17.672 1.00 34.50 C ATOM 311 CD LYS A 71 -13.253 -3.533 17.870 1.00 65.10 C ATOM 312 CE LYS A 71 -12.837 -4.139 16.543 1.00 55.41 C ATOM 313 NZ LYS A 71 -12.256 -5.484 16.708 1.00 13.32 N1+ ATOM 0 H LYS A 71 -11.952 0.742 16.065 1.00 54.34 H new ATOM 0 HA LYS A 71 -12.716 0.130 18.672 1.00 22.10 H new ATOM 0 HB2 LYS A 71 -13.877 -0.428 16.514 1.00 63.50 H new ATOM 0 HB3 LYS A 71 -12.625 -1.603 16.164 1.00 63.50 H new ATOM 0 HG2 LYS A 71 -14.337 -1.851 18.643 1.00 34.50 H new ATOM 0 HG3 LYS A 71 -14.908 -2.416 17.086 1.00 34.50 H new ATOM 0 HD2 LYS A 71 -12.370 -3.355 18.483 1.00 65.10 H new ATOM 0 HD3 LYS A 71 -13.881 -4.239 18.413 1.00 65.10 H new ATOM 0 HE2 LYS A 71 -13.703 -4.197 15.883 1.00 55.41 H new ATOM 0 HE3 LYS A 71 -12.110 -3.487 16.059 1.00 55.41 H new ATOM 0 HZ1 LYS A 71 -11.985 -5.862 15.778 1.00 13.32 H new ATOM 0 HZ2 LYS A 71 -11.415 -5.426 17.316 1.00 13.32 H new ATOM 0 HZ3 LYS A 71 -12.958 -6.114 17.147 1.00 13.32 H new ATOM 327 N GLU A 72 -9.949 -1.414 17.721 1.00 53.45 N ATOM 328 CA GLU A 72 -8.882 -2.315 18.225 1.00 35.40 C ATOM 329 C GLU A 72 -8.255 -1.772 19.514 1.00 74.31 C ATOM 330 O GLU A 72 -7.750 -2.527 20.337 1.00 74.14 O ATOM 331 CB GLU A 72 -7.759 -2.565 17.188 1.00 0.40 C ATOM 332 CG GLU A 72 -6.874 -1.353 16.911 1.00 62.23 C ATOM 333 CD GLU A 72 -5.660 -1.667 16.073 1.00 13.52 C ATOM 334 OE1 GLU A 72 -4.618 -2.066 16.642 1.00 73.51 O ATOM 335 OE2 GLU A 72 -5.705 -1.475 14.837 1.00 24.42 O1- ATOM 0 H GLU A 72 -9.755 -0.982 16.818 1.00 53.45 H new ATOM 0 HA GLU A 72 -9.376 -3.266 18.425 1.00 35.40 H new ATOM 0 HB2 GLU A 72 -7.132 -3.384 17.540 1.00 0.40 H new ATOM 0 HB3 GLU A 72 -8.212 -2.890 16.251 1.00 0.40 H new ATOM 0 HG2 GLU A 72 -7.466 -0.590 16.405 1.00 62.23 H new ATOM 0 HG3 GLU A 72 -6.549 -0.927 17.860 1.00 62.23 H new ATOM 342 N LYS A 73 -8.307 -0.462 19.685 1.00 0.13 N ATOM 343 CA LYS A 73 -7.693 0.161 20.835 1.00 54.33 C ATOM 344 C LYS A 73 -8.740 0.477 21.886 1.00 33.04 C ATOM 345 O LYS A 73 -8.439 1.045 22.936 1.00 24.41 O ATOM 346 CB LYS A 73 -6.944 1.422 20.421 1.00 62.43 C ATOM 347 CG LYS A 73 -5.921 1.183 19.333 1.00 0.43 C ATOM 348 CD LYS A 73 -5.109 2.420 19.056 1.00 65.12 C ATOM 349 CE LYS A 73 -4.104 2.171 17.951 1.00 62.42 C ATOM 350 NZ LYS A 73 -3.141 3.277 17.804 1.00 31.02 N1+ ATOM 0 H LYS A 73 -8.767 0.184 19.043 1.00 0.13 H new ATOM 0 HA LYS A 73 -6.974 -0.536 21.267 1.00 54.33 H new ATOM 0 HB2 LYS A 73 -7.662 2.166 20.077 1.00 62.43 H new ATOM 0 HB3 LYS A 73 -6.444 1.842 21.294 1.00 62.43 H new ATOM 0 HG2 LYS A 73 -5.258 0.370 19.628 1.00 0.43 H new ATOM 0 HG3 LYS A 73 -6.426 0.867 18.421 1.00 0.43 H new ATOM 0 HD2 LYS A 73 -5.771 3.239 18.773 1.00 65.12 H new ATOM 0 HD3 LYS A 73 -4.589 2.729 19.963 1.00 65.12 H new ATOM 0 HE2 LYS A 73 -3.563 1.248 18.158 1.00 62.42 H new ATOM 0 HE3 LYS A 73 -4.633 2.027 17.009 1.00 62.42 H new ATOM 0 HZ1 LYS A 73 -2.475 3.058 17.035 1.00 31.02 H new ATOM 0 HZ2 LYS A 73 -3.652 4.155 17.580 1.00 31.02 H new ATOM 0 HZ3 LYS A 73 -2.615 3.400 18.693 1.00 31.02 H new ATOM 364 N GLY A 74 -9.968 0.115 21.591 1.00 72.24 N ATOM 365 CA GLY A 74 -11.041 0.293 22.531 1.00 3.05 C ATOM 366 C GLY A 74 -11.665 1.671 22.512 1.00 54.22 C ATOM 367 O GLY A 74 -12.297 2.069 23.492 1.00 71.41 O ATOM 0 H GLY A 74 -10.245 -0.305 20.704 1.00 72.24 H new ATOM 0 HA2 GLY A 74 -11.815 -0.446 22.325 1.00 3.05 H new ATOM 0 HA3 GLY A 74 -10.666 0.091 23.534 1.00 3.05 H new ATOM 371 N LEU A 75 -11.483 2.420 21.427 1.00 3.22 N ATOM 372 CA LEU A 75 -12.145 3.721 21.311 1.00 72.43 C ATOM 373 C LEU A 75 -13.603 3.506 20.998 1.00 3.54 C ATOM 374 O LEU A 75 -14.482 4.200 21.504 1.00 1.42 O ATOM 375 CB LEU A 75 -11.520 4.620 20.234 1.00 3.11 C ATOM 376 CG LEU A 75 -10.149 5.239 20.533 1.00 1.42 C ATOM 377 CD1 LEU A 75 -9.033 4.219 20.493 1.00 52.31 C ATOM 378 CD2 LEU A 75 -9.880 6.369 19.580 1.00 63.31 C ATOM 0 H LEU A 75 -10.898 2.159 20.633 1.00 3.22 H new ATOM 0 HA LEU A 75 -12.020 4.233 22.265 1.00 72.43 H new ATOM 0 HB2 LEU A 75 -11.432 4.035 19.318 1.00 3.11 H new ATOM 0 HB3 LEU A 75 -12.217 5.432 20.028 1.00 3.11 H new ATOM 0 HG LEU A 75 -10.176 5.627 21.551 1.00 1.42 H new ATOM 0 HD11 LEU A 75 -8.084 4.709 20.711 1.00 52.31 H new ATOM 0 HD12 LEU A 75 -9.221 3.445 21.237 1.00 52.31 H new ATOM 0 HD13 LEU A 75 -8.988 3.767 19.502 1.00 52.31 H new ATOM 0 HD21 LEU A 75 -8.905 6.804 19.798 1.00 63.31 H new ATOM 0 HD22 LEU A 75 -9.889 5.992 18.557 1.00 63.31 H new ATOM 0 HD23 LEU A 75 -10.651 7.131 19.693 1.00 63.31 H new ATOM 390 N PHE A 76 -13.839 2.524 20.184 1.00 2.52 N ATOM 391 CA PHE A 76 -15.156 2.129 19.773 1.00 44.12 C ATOM 392 C PHE A 76 -15.374 0.722 20.238 1.00 41.25 C ATOM 393 O PHE A 76 -14.472 -0.117 20.141 1.00 64.31 O ATOM 394 CB PHE A 76 -15.322 2.225 18.249 1.00 32.25 C ATOM 395 CG PHE A 76 -15.250 3.630 17.711 1.00 10.30 C ATOM 396 CD1 PHE A 76 -16.396 4.396 17.598 1.00 43.35 C ATOM 397 CD2 PHE A 76 -14.044 4.182 17.319 1.00 41.54 C ATOM 398 CE1 PHE A 76 -16.341 5.684 17.105 1.00 51.21 C ATOM 399 CE2 PHE A 76 -13.983 5.469 16.825 1.00 23.42 C ATOM 400 CZ PHE A 76 -15.133 6.221 16.719 1.00 12.22 C ATOM 0 H PHE A 76 -13.099 1.956 19.773 1.00 2.52 H new ATOM 0 HA PHE A 76 -15.895 2.799 20.213 1.00 44.12 H new ATOM 0 HB2 PHE A 76 -14.548 1.624 17.771 1.00 32.25 H new ATOM 0 HB3 PHE A 76 -16.281 1.789 17.970 1.00 32.25 H new ATOM 0 HD1 PHE A 76 -17.346 3.981 17.899 1.00 43.35 H new ATOM 0 HD2 PHE A 76 -13.139 3.599 17.401 1.00 41.54 H new ATOM 0 HE1 PHE A 76 -17.244 6.270 17.022 1.00 51.21 H new ATOM 0 HE2 PHE A 76 -13.034 5.887 16.522 1.00 23.42 H new ATOM 0 HZ PHE A 76 -15.087 7.229 16.334 1.00 12.22 H new HETATM 410 N NH2 A 77 -16.489 0.474 20.841 1.00 72.03 N TER 413 NH2 A 77