USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 Set 1.1: A 54 THR OG1 : rot 112:sc= 0.829 USER MOD Set 1.2: A 56 SER OG : rot 180:sc= 0.763 USER MOD Single : A 53 MET CE :methyl -163:sc= -1.3 (180deg=-1.59) USER MOD Single : A 60 ASN : amide:sc= 1.19 K(o=1.2,f=-0.07) USER MOD Single : A 65 LYS NZ :NH3+ 160:sc= 0.216 (180deg=0.0964) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.689 F(o=-1.7,f=-0.69) USER MOD Single : A 67 GLN : amide:sc= -0.948 X(o=-0.95,f=-0.48) USER MOD Single : A 70 MET CE :methyl 145:sc= -2.15! (180deg=-4.83!) USER MOD Single : A 71 LYS NZ :NH3+ 174:sc= 1.22 (180deg=1.08) USER MOD Single : A 73 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0703) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.298 0.734 5.217 1.00 53.24 C HETATM 2 O ACE A 52 -0.969 1.088 4.240 1.00 71.44 O HETATM 3 CH3 ACE A 52 0.830 -0.242 5.061 1.00 3.13 C HETATM 0 H1 ACE A 52 1.761 0.223 5.385 1.00 3.13 H new HETATM 0 H2 ACE A 52 0.634 -1.125 5.670 1.00 3.13 H new HETATM 0 H3 ACE A 52 0.915 -0.535 4.015 1.00 3.13 H new ATOM 7 N MET A 53 -0.526 1.171 6.436 1.00 11.11 N ATOM 8 CA MET A 53 -1.579 2.118 6.724 1.00 53.13 C ATOM 9 C MET A 53 -1.243 2.952 7.934 1.00 62.32 C ATOM 10 O MET A 53 -1.124 2.441 9.052 1.00 52.34 O ATOM 11 CB MET A 53 -2.946 1.428 6.907 1.00 71.43 C ATOM 12 CG MET A 53 -4.049 2.370 7.398 1.00 72.14 C ATOM 13 SD MET A 53 -5.674 1.600 7.440 1.00 12.22 S ATOM 14 CE MET A 53 -6.024 1.464 5.684 1.00 2.44 C ATOM 0 H MET A 53 0.012 0.881 7.253 1.00 11.11 H new ATOM 0 HA MET A 53 -1.657 2.776 5.859 1.00 53.13 H new ATOM 0 HB2 MET A 53 -3.251 0.989 5.957 1.00 71.43 H new ATOM 0 HB3 MET A 53 -2.837 0.608 7.617 1.00 71.43 H new ATOM 0 HG2 MET A 53 -3.796 2.725 8.397 1.00 72.14 H new ATOM 0 HG3 MET A 53 -4.086 3.245 6.749 1.00 72.14 H new ATOM 0 HE1 MET A 53 -7.091 1.294 5.538 1.00 2.44 H new ATOM 0 HE2 MET A 53 -5.731 2.386 5.182 1.00 2.44 H new ATOM 0 HE3 MET A 53 -5.463 0.629 5.265 1.00 2.44 H new ATOM 24 N THR A 54 -1.048 4.208 7.705 1.00 42.02 N ATOM 25 CA THR A 54 -0.822 5.149 8.749 1.00 2.22 C ATOM 26 C THR A 54 -2.156 5.806 9.118 1.00 54.25 C ATOM 27 O THR A 54 -3.193 5.495 8.508 1.00 71.13 O ATOM 28 CB THR A 54 0.179 6.186 8.257 1.00 72.21 C ATOM 29 OG1 THR A 54 -0.185 6.563 6.920 1.00 74.43 O ATOM 30 CG2 THR A 54 1.591 5.621 8.273 1.00 31.15 C ATOM 0 H THR A 54 -1.041 4.616 6.770 1.00 42.02 H new ATOM 0 HA THR A 54 -0.417 4.661 9.636 1.00 2.22 H new ATOM 0 HB THR A 54 0.160 7.055 8.914 1.00 72.21 H new ATOM 0 HG1 THR A 54 -0.504 7.490 6.917 1.00 74.43 H new ATOM 0 HG21 THR A 54 2.290 6.378 7.918 1.00 31.15 H new ATOM 0 HG22 THR A 54 1.856 5.331 9.290 1.00 31.15 H new ATOM 0 HG23 THR A 54 1.641 4.748 7.623 1.00 31.15 H new ATOM 38 N ARG A 55 -2.147 6.730 10.054 1.00 41.21 N ATOM 39 CA ARG A 55 -3.378 7.359 10.503 1.00 21.42 C ATOM 40 C ARG A 55 -3.891 8.373 9.498 1.00 43.54 C ATOM 41 O ARG A 55 -5.026 8.820 9.577 1.00 4.12 O ATOM 42 CB ARG A 55 -3.284 7.942 11.934 1.00 21.44 C ATOM 43 CG ARG A 55 -3.197 6.874 13.034 1.00 34.40 C ATOM 44 CD ARG A 55 -1.861 6.156 13.034 1.00 52.33 C ATOM 45 NE ARG A 55 -1.890 4.906 13.789 1.00 44.35 N ATOM 46 CZ ARG A 55 -0.808 4.248 14.185 1.00 21.20 C ATOM 47 NH1 ARG A 55 0.383 4.852 14.194 1.00 53.03 N1+ ATOM 48 NH2 ARG A 55 -0.932 3.023 14.644 1.00 63.41 N ATOM 0 H ARG A 55 -1.304 7.065 10.521 1.00 41.21 H new ATOM 0 HA ARG A 55 -4.119 6.562 10.564 1.00 21.42 H new ATOM 0 HB2 ARG A 55 -2.407 8.587 11.997 1.00 21.44 H new ATOM 0 HB3 ARG A 55 -4.156 8.570 12.118 1.00 21.44 H new ATOM 0 HG2 ARG A 55 -3.355 7.342 14.005 1.00 34.40 H new ATOM 0 HG3 ARG A 55 -3.998 6.147 12.896 1.00 34.40 H new ATOM 0 HD2 ARG A 55 -1.566 5.947 12.006 1.00 52.33 H new ATOM 0 HD3 ARG A 55 -1.101 6.813 13.457 1.00 52.33 H new ATOM 0 HE ARG A 55 -2.801 4.514 14.027 1.00 44.35 H new ATOM 0 HH11 ARG A 55 0.464 5.824 13.895 1.00 53.03 H new ATOM 0 HH12 ARG A 55 1.211 4.341 14.499 1.00 53.03 H new ATOM 0 HH21 ARG A 55 -1.853 2.588 14.693 1.00 63.41 H new ATOM 0 HH22 ARG A 55 -0.107 2.508 14.951 1.00 63.41 H new ATOM 62 N SER A 56 -3.067 8.708 8.548 1.00 32.43 N ATOM 63 CA SER A 56 -3.462 9.562 7.469 1.00 2.11 C ATOM 64 C SER A 56 -4.194 8.756 6.408 1.00 21.32 C ATOM 65 O SER A 56 -5.231 9.175 5.910 1.00 24.21 O ATOM 66 CB SER A 56 -2.247 10.218 6.928 1.00 55.40 C ATOM 67 OG SER A 56 -1.169 9.295 6.918 1.00 71.32 O ATOM 0 H SER A 56 -2.098 8.394 8.501 1.00 32.43 H new ATOM 0 HA SER A 56 -4.152 10.331 7.816 1.00 2.11 H new ATOM 0 HB2 SER A 56 -2.437 10.581 5.918 1.00 55.40 H new ATOM 0 HB3 SER A 56 -1.990 11.086 7.535 1.00 55.40 H new ATOM 0 HG SER A 56 -0.368 9.731 6.558 1.00 71.32 H new ATOM 73 N ALA A 57 -3.670 7.565 6.095 1.00 44.42 N ATOM 74 CA ALA A 57 -4.348 6.638 5.186 1.00 44.33 C ATOM 75 C ALA A 57 -5.679 6.274 5.809 1.00 1.11 C ATOM 76 O ALA A 57 -6.707 6.179 5.140 1.00 34.02 O ATOM 77 CB ALA A 57 -3.511 5.387 4.977 1.00 11.12 C ATOM 0 H ALA A 57 -2.780 7.222 6.458 1.00 44.42 H new ATOM 0 HA ALA A 57 -4.494 7.107 4.213 1.00 44.33 H new ATOM 0 HB1 ALA A 57 -4.031 4.710 4.299 1.00 11.12 H new ATOM 0 HB2 ALA A 57 -2.547 5.661 4.548 1.00 11.12 H new ATOM 0 HB3 ALA A 57 -3.353 4.891 5.935 1.00 11.12 H new ATOM 83 N PHE A 58 -5.631 6.149 7.119 1.00 3.20 N ATOM 84 CA PHE A 58 -6.778 5.907 7.963 1.00 54.14 C ATOM 85 C PHE A 58 -7.769 7.054 7.853 1.00 53.05 C ATOM 86 O PHE A 58 -8.943 6.833 7.713 1.00 61.03 O ATOM 87 CB PHE A 58 -6.309 5.710 9.416 1.00 53.44 C ATOM 88 CG PHE A 58 -7.371 5.838 10.474 1.00 52.24 C ATOM 89 CD1 PHE A 58 -8.136 4.758 10.857 1.00 34.02 C ATOM 90 CD2 PHE A 58 -7.596 7.064 11.085 1.00 23.21 C ATOM 91 CE1 PHE A 58 -9.105 4.898 11.826 1.00 3.34 C ATOM 92 CE2 PHE A 58 -8.559 7.207 12.046 1.00 15.35 C ATOM 93 CZ PHE A 58 -9.316 6.123 12.418 1.00 44.23 C ATOM 0 H PHE A 58 -4.758 6.216 7.643 1.00 3.20 H new ATOM 0 HA PHE A 58 -7.288 5.001 7.635 1.00 54.14 H new ATOM 0 HB2 PHE A 58 -5.857 4.722 9.500 1.00 53.44 H new ATOM 0 HB3 PHE A 58 -5.525 6.438 9.626 1.00 53.44 H new ATOM 0 HD1 PHE A 58 -7.975 3.795 10.395 1.00 34.02 H new ATOM 0 HD2 PHE A 58 -7.001 7.918 10.797 1.00 23.21 H new ATOM 0 HE1 PHE A 58 -9.700 4.046 12.122 1.00 3.34 H new ATOM 0 HE2 PHE A 58 -8.723 8.168 12.510 1.00 15.35 H new ATOM 0 HZ PHE A 58 -10.078 6.232 13.176 1.00 44.23 H new ATOM 103 N ALA A 59 -7.270 8.269 7.865 1.00 3.33 N ATOM 104 CA ALA A 59 -8.107 9.461 7.811 1.00 74.22 C ATOM 105 C ALA A 59 -8.800 9.611 6.454 1.00 2.40 C ATOM 106 O ALA A 59 -9.702 10.436 6.292 1.00 25.34 O ATOM 107 CB ALA A 59 -7.275 10.687 8.114 1.00 33.42 C ATOM 0 H ALA A 59 -6.270 8.466 7.912 1.00 3.33 H new ATOM 0 HA ALA A 59 -8.887 9.356 8.565 1.00 74.22 H new ATOM 0 HB1 ALA A 59 -7.906 11.575 8.072 1.00 33.42 H new ATOM 0 HB2 ALA A 59 -6.842 10.596 9.110 1.00 33.42 H new ATOM 0 HB3 ALA A 59 -6.476 10.775 7.378 1.00 33.42 H new ATOM 113 N ASN A 60 -8.365 8.832 5.486 1.00 74.11 N ATOM 114 CA ASN A 60 -8.966 8.829 4.159 1.00 55.22 C ATOM 115 C ASN A 60 -10.019 7.743 4.050 1.00 65.21 C ATOM 116 O ASN A 60 -10.783 7.705 3.093 1.00 31.10 O ATOM 117 CB ASN A 60 -7.903 8.656 3.053 1.00 32.31 C ATOM 118 CG ASN A 60 -7.105 9.923 2.769 1.00 22.52 C ATOM 119 OD1 ASN A 60 -7.457 10.708 1.887 1.00 60.02 O ATOM 120 ND2 ASN A 60 -6.056 10.151 3.511 1.00 71.53 N ATOM 0 H ASN A 60 -7.586 8.182 5.592 1.00 74.11 H new ATOM 0 HA ASN A 60 -9.443 9.798 4.015 1.00 55.22 H new ATOM 0 HB2 ASN A 60 -7.216 7.861 3.343 1.00 32.31 H new ATOM 0 HB3 ASN A 60 -8.395 8.333 2.135 1.00 32.31 H new ATOM 0 HD21 ASN A 60 -5.504 10.997 3.368 1.00 71.53 H new ATOM 0 HD22 ASN A 60 -5.788 9.483 4.234 1.00 71.53 H new ATOM 127 N LEU A 61 -10.056 6.855 5.029 1.00 30.24 N ATOM 128 CA LEU A 61 -11.029 5.774 5.057 1.00 64.43 C ATOM 129 C LEU A 61 -12.422 6.276 5.450 1.00 22.00 C ATOM 130 O LEU A 61 -12.550 7.320 6.113 1.00 73.34 O ATOM 131 CB LEU A 61 -10.576 4.723 6.042 1.00 20.23 C ATOM 132 CG LEU A 61 -9.167 4.215 5.842 1.00 55.15 C ATOM 133 CD1 LEU A 61 -8.866 3.166 6.842 1.00 31.42 C ATOM 134 CD2 LEU A 61 -8.955 3.690 4.443 1.00 43.41 C ATOM 0 H LEU A 61 -9.416 6.862 5.823 1.00 30.24 H new ATOM 0 HA LEU A 61 -11.096 5.352 4.054 1.00 64.43 H new ATOM 0 HB2 LEU A 61 -10.657 5.133 7.049 1.00 20.23 H new ATOM 0 HB3 LEU A 61 -11.261 3.877 5.986 1.00 20.23 H new ATOM 0 HG LEU A 61 -8.483 5.052 5.980 1.00 55.15 H new ATOM 0 HD11 LEU A 61 -7.849 2.803 6.694 1.00 31.42 H new ATOM 0 HD12 LEU A 61 -8.960 3.582 7.845 1.00 31.42 H new ATOM 0 HD13 LEU A 61 -9.567 2.340 6.725 1.00 31.42 H new ATOM 0 HD21 LEU A 61 -7.930 3.334 4.339 1.00 43.41 H new ATOM 0 HD22 LEU A 61 -9.645 2.868 4.254 1.00 43.41 H new ATOM 0 HD23 LEU A 61 -9.136 4.488 3.723 1.00 43.41 H new ATOM 146 N PRO A 62 -13.486 5.542 5.020 1.00 73.51 N ATOM 147 CA PRO A 62 -14.878 5.868 5.362 1.00 14.05 C ATOM 148 C PRO A 62 -15.128 5.820 6.875 1.00 1.45 C ATOM 149 O PRO A 62 -14.361 5.192 7.621 1.00 44.13 O ATOM 150 CB PRO A 62 -15.705 4.790 4.650 1.00 65.21 C ATOM 151 CG PRO A 62 -14.742 3.725 4.253 1.00 54.33 C ATOM 152 CD PRO A 62 -13.391 4.358 4.152 1.00 21.42 C ATOM 0 HA PRO A 62 -15.138 6.881 5.055 1.00 14.05 H new ATOM 0 HB2 PRO A 62 -16.476 4.392 5.309 1.00 65.21 H new ATOM 0 HB3 PRO A 62 -16.213 5.201 3.777 1.00 65.21 H new ATOM 0 HG2 PRO A 62 -14.735 2.921 4.989 1.00 54.33 H new ATOM 0 HG3 PRO A 62 -15.031 3.283 3.300 1.00 54.33 H new ATOM 0 HD2 PRO A 62 -12.606 3.680 4.487 1.00 21.42 H new ATOM 0 HD3 PRO A 62 -13.156 4.635 3.124 1.00 21.42 H new ATOM 160 N LEU A 63 -16.225 6.424 7.310 1.00 65.01 N ATOM 161 CA LEU A 63 -16.549 6.575 8.726 1.00 61.41 C ATOM 162 C LEU A 63 -16.660 5.236 9.441 1.00 62.40 C ATOM 163 O LEU A 63 -16.159 5.080 10.557 1.00 25.43 O ATOM 164 CB LEU A 63 -17.839 7.366 8.894 1.00 64.21 C ATOM 165 CG LEU A 63 -18.179 7.804 10.315 1.00 1.31 C ATOM 166 CD1 LEU A 63 -17.071 8.679 10.870 1.00 44.51 C ATOM 167 CD2 LEU A 63 -19.501 8.549 10.343 1.00 60.54 C ATOM 0 H LEU A 63 -16.923 6.828 6.686 1.00 65.01 H new ATOM 0 HA LEU A 63 -15.725 7.122 9.185 1.00 61.41 H new ATOM 0 HB2 LEU A 63 -17.780 8.255 8.266 1.00 64.21 H new ATOM 0 HB3 LEU A 63 -18.663 6.762 8.515 1.00 64.21 H new ATOM 0 HG LEU A 63 -18.273 6.915 10.938 1.00 1.31 H new ATOM 0 HD11 LEU A 63 -17.324 8.986 11.885 1.00 44.51 H new ATOM 0 HD12 LEU A 63 -16.136 8.118 10.883 1.00 44.51 H new ATOM 0 HD13 LEU A 63 -16.956 9.562 10.242 1.00 44.51 H new ATOM 0 HD21 LEU A 63 -19.726 8.853 11.365 1.00 60.54 H new ATOM 0 HD22 LEU A 63 -19.434 9.432 9.708 1.00 60.54 H new ATOM 0 HD23 LEU A 63 -20.294 7.897 9.976 1.00 60.54 H new ATOM 179 N TRP A 64 -17.309 4.274 8.807 1.00 21.33 N ATOM 180 CA TRP A 64 -17.438 2.943 9.381 1.00 21.11 C ATOM 181 C TRP A 64 -16.058 2.318 9.598 1.00 60.41 C ATOM 182 O TRP A 64 -15.836 1.596 10.574 1.00 64.44 O ATOM 183 CB TRP A 64 -18.328 2.027 8.515 1.00 12.04 C ATOM 184 CG TRP A 64 -17.755 1.652 7.175 1.00 32.22 C ATOM 185 CD1 TRP A 64 -17.971 2.266 5.987 1.00 71.22 C ATOM 186 CD2 TRP A 64 -16.867 0.557 6.904 1.00 24.40 C ATOM 187 NE1 TRP A 64 -17.275 1.628 4.999 1.00 52.41 N ATOM 188 CE2 TRP A 64 -16.591 0.574 5.537 1.00 12.35 C ATOM 189 CE3 TRP A 64 -16.280 -0.428 7.700 1.00 42.33 C ATOM 190 CZ2 TRP A 64 -15.751 -0.357 4.938 1.00 4.15 C ATOM 191 CZ3 TRP A 64 -15.448 -1.347 7.109 1.00 42.31 C ATOM 192 CH2 TRP A 64 -15.191 -1.310 5.740 1.00 74.24 C ATOM 0 H TRP A 64 -17.754 4.388 7.896 1.00 21.33 H new ATOM 0 HA TRP A 64 -17.930 3.047 10.348 1.00 21.11 H new ATOM 0 HB2 TRP A 64 -18.532 1.113 9.073 1.00 12.04 H new ATOM 0 HB3 TRP A 64 -19.285 2.523 8.356 1.00 12.04 H new ATOM 0 HD1 TRP A 64 -18.600 3.132 5.842 1.00 71.22 H new ATOM 0 HE1 TRP A 64 -17.267 1.896 4.015 1.00 52.41 H new ATOM 0 HE3 TRP A 64 -16.477 -0.467 8.761 1.00 42.33 H new ATOM 0 HZ2 TRP A 64 -15.549 -0.328 3.878 1.00 4.15 H new ATOM 0 HZ3 TRP A 64 -14.985 -2.111 7.716 1.00 42.31 H new ATOM 0 HH2 TRP A 64 -14.536 -2.050 5.304 1.00 74.24 H new ATOM 203 N LYS A 65 -15.116 2.648 8.711 1.00 30.15 N ATOM 204 CA LYS A 65 -13.769 2.128 8.801 1.00 23.44 C ATOM 205 C LYS A 65 -13.037 2.743 9.947 1.00 35.32 C ATOM 206 O LYS A 65 -12.205 2.107 10.565 1.00 52.31 O ATOM 207 CB LYS A 65 -12.972 2.313 7.511 1.00 12.11 C ATOM 208 CG LYS A 65 -12.962 1.106 6.625 1.00 33.12 C ATOM 209 CD LYS A 65 -11.568 0.866 6.097 1.00 60.10 C ATOM 210 CE LYS A 65 -11.436 -0.487 5.442 1.00 34.02 C ATOM 211 NZ LYS A 65 -12.167 -0.569 4.159 1.00 12.22 N1+ ATOM 0 H LYS A 65 -15.272 3.276 7.923 1.00 30.15 H new ATOM 0 HA LYS A 65 -13.866 1.055 8.968 1.00 23.44 H new ATOM 0 HB2 LYS A 65 -13.387 3.155 6.957 1.00 12.11 H new ATOM 0 HB3 LYS A 65 -11.945 2.574 7.765 1.00 12.11 H new ATOM 0 HG2 LYS A 65 -13.305 0.233 7.181 1.00 33.12 H new ATOM 0 HG3 LYS A 65 -13.655 1.248 5.796 1.00 33.12 H new ATOM 0 HD2 LYS A 65 -11.314 1.644 5.377 1.00 60.10 H new ATOM 0 HD3 LYS A 65 -10.852 0.944 6.915 1.00 60.10 H new ATOM 0 HE2 LYS A 65 -10.381 -0.702 5.270 1.00 34.02 H new ATOM 0 HE3 LYS A 65 -11.811 -1.253 6.120 1.00 34.02 H new ATOM 0 HZ1 LYS A 65 -11.789 -1.356 3.594 1.00 12.22 H new ATOM 0 HZ2 LYS A 65 -13.177 -0.730 4.345 1.00 12.22 H new ATOM 0 HZ3 LYS A 65 -12.049 0.322 3.635 1.00 12.22 H new ATOM 225 N GLN A 66 -13.368 3.974 10.242 1.00 15.02 N ATOM 226 CA GLN A 66 -12.766 4.683 11.352 1.00 61.32 C ATOM 227 C GLN A 66 -13.135 3.983 12.627 1.00 62.10 C ATOM 228 O GLN A 66 -12.297 3.723 13.469 1.00 14.43 O ATOM 229 CB GLN A 66 -13.245 6.135 11.369 1.00 40.31 C ATOM 230 CG GLN A 66 -13.044 6.812 10.035 1.00 70.14 C ATOM 231 CD GLN A 66 -11.589 6.991 9.677 1.00 74.50 C ATOM 232 OE1 GLN A 66 -10.937 5.924 9.280 1.00 2.43 O flip ATOM 233 NE2 GLN A 66 -11.015 8.051 9.911 1.00 12.31 N flip ATOM 0 H GLN A 66 -14.060 4.516 9.724 1.00 15.02 H new ATOM 0 HA GLN A 66 -11.681 4.690 11.247 1.00 61.32 H new ATOM 0 HB2 GLN A 66 -14.302 6.165 11.635 1.00 40.31 H new ATOM 0 HB3 GLN A 66 -12.706 6.686 12.140 1.00 40.31 H new ATOM 0 HG2 GLN A 66 -13.534 6.225 9.258 1.00 70.14 H new ATOM 0 HG3 GLN A 66 -13.531 7.787 10.052 1.00 70.14 H new ATOM 0 HE21 GLN A 66 -11.550 8.863 10.218 1.00 12.31 H new ATOM 0 HE22 GLN A 66 -10.004 8.119 9.798 1.00 12.31 H new ATOM 242 N GLN A 67 -14.381 3.596 12.704 1.00 2.30 N ATOM 243 CA GLN A 67 -14.901 2.918 13.866 1.00 22.11 C ATOM 244 C GLN A 67 -14.328 1.524 13.953 1.00 52.42 C ATOM 245 O GLN A 67 -13.936 1.072 15.012 1.00 12.34 O ATOM 246 CB GLN A 67 -16.407 2.828 13.785 1.00 61.31 C ATOM 247 CG GLN A 67 -17.071 4.161 13.499 1.00 42.34 C ATOM 248 CD GLN A 67 -18.580 4.105 13.484 1.00 3.53 C ATOM 249 OE1 GLN A 67 -19.205 3.304 14.184 1.00 63.01 O ATOM 250 NE2 GLN A 67 -19.174 4.953 12.698 1.00 70.32 N ATOM 0 H GLN A 67 -15.066 3.741 11.963 1.00 2.30 H new ATOM 0 HA GLN A 67 -14.617 3.485 14.752 1.00 22.11 H new ATOM 0 HB2 GLN A 67 -16.681 2.118 13.004 1.00 61.31 H new ATOM 0 HB3 GLN A 67 -16.792 2.432 14.725 1.00 61.31 H new ATOM 0 HG2 GLN A 67 -16.752 4.883 14.251 1.00 42.34 H new ATOM 0 HG3 GLN A 67 -16.722 4.530 12.535 1.00 42.34 H new ATOM 0 HE21 GLN A 67 -18.622 5.600 12.135 1.00 70.32 H new ATOM 0 HE22 GLN A 67 -20.192 4.972 12.645 1.00 70.32 H new ATOM 259 N ALA A 68 -14.262 0.861 12.815 1.00 62.51 N ATOM 260 CA ALA A 68 -13.787 -0.507 12.733 1.00 62.43 C ATOM 261 C ALA A 68 -12.332 -0.615 13.140 1.00 73.21 C ATOM 262 O ALA A 68 -11.941 -1.544 13.834 1.00 34.13 O ATOM 263 CB ALA A 68 -13.977 -1.036 11.328 1.00 71.54 C ATOM 0 H ALA A 68 -14.538 1.258 11.917 1.00 62.51 H new ATOM 0 HA ALA A 68 -14.372 -1.109 13.428 1.00 62.43 H new ATOM 0 HB1 ALA A 68 -13.618 -2.064 11.275 1.00 71.54 H new ATOM 0 HB2 ALA A 68 -15.035 -1.007 11.068 1.00 71.54 H new ATOM 0 HB3 ALA A 68 -13.415 -0.418 10.628 1.00 71.54 H new ATOM 269 N LEU A 69 -11.557 0.364 12.753 1.00 42.02 N ATOM 270 CA LEU A 69 -10.138 0.351 13.006 1.00 74.55 C ATOM 271 C LEU A 69 -9.811 0.837 14.394 1.00 71.20 C ATOM 272 O LEU A 69 -8.999 0.237 15.098 1.00 23.13 O ATOM 273 CB LEU A 69 -9.405 1.163 11.958 1.00 41.05 C ATOM 274 CG LEU A 69 -9.452 0.604 10.544 1.00 22.34 C ATOM 275 CD1 LEU A 69 -8.682 1.499 9.640 1.00 44.12 C ATOM 276 CD2 LEU A 69 -8.887 -0.799 10.504 1.00 3.30 C ATOM 0 H LEU A 69 -11.889 1.190 12.255 1.00 42.02 H new ATOM 0 HA LEU A 69 -9.800 -0.683 12.942 1.00 74.55 H new ATOM 0 HB2 LEU A 69 -9.823 2.170 11.946 1.00 41.05 H new ATOM 0 HB3 LEU A 69 -8.361 1.255 12.259 1.00 41.05 H new ATOM 0 HG LEU A 69 -10.489 0.557 10.212 1.00 22.34 H new ATOM 0 HD11 LEU A 69 -8.712 1.104 8.625 1.00 44.12 H new ATOM 0 HD12 LEU A 69 -9.122 2.496 9.654 1.00 44.12 H new ATOM 0 HD13 LEU A 69 -7.647 1.554 9.978 1.00 44.12 H new ATOM 0 HD21 LEU A 69 -8.930 -1.180 9.484 1.00 3.30 H new ATOM 0 HD22 LEU A 69 -7.851 -0.784 10.842 1.00 3.30 H new ATOM 0 HD23 LEU A 69 -9.472 -1.446 11.158 1.00 3.30 H new ATOM 288 N MET A 70 -10.442 1.919 14.804 1.00 70.22 N ATOM 289 CA MET A 70 -10.230 2.434 16.154 1.00 35.15 C ATOM 290 C MET A 70 -10.726 1.462 17.215 1.00 32.14 C ATOM 291 O MET A 70 -10.251 1.486 18.352 1.00 72.02 O ATOM 292 CB MET A 70 -10.857 3.792 16.314 1.00 0.11 C ATOM 293 CG MET A 70 -10.283 4.843 15.376 1.00 1.51 C ATOM 294 SD MET A 70 -8.618 5.455 15.792 1.00 65.01 S ATOM 295 CE MET A 70 -7.544 4.086 15.333 1.00 21.11 C ATOM 0 H MET A 70 -11.097 2.456 14.236 1.00 70.22 H new ATOM 0 HA MET A 70 -9.155 2.541 16.300 1.00 35.15 H new ATOM 0 HB2 MET A 70 -11.930 3.710 16.141 1.00 0.11 H new ATOM 0 HB3 MET A 70 -10.725 4.125 17.343 1.00 0.11 H new ATOM 0 HG2 MET A 70 -10.255 4.427 14.369 1.00 1.51 H new ATOM 0 HG3 MET A 70 -10.966 5.692 15.351 1.00 1.51 H new ATOM 0 HE1 MET A 70 -6.603 4.476 14.946 1.00 21.11 H new ATOM 0 HE2 MET A 70 -7.348 3.468 16.209 1.00 21.11 H new ATOM 0 HE3 MET A 70 -8.030 3.484 14.565 1.00 21.11 H new ATOM 305 N LYS A 71 -11.681 0.623 16.846 1.00 11.34 N ATOM 306 CA LYS A 71 -12.160 -0.462 17.697 1.00 13.14 C ATOM 307 C LYS A 71 -11.011 -1.397 18.095 1.00 14.54 C ATOM 308 O LYS A 71 -10.945 -1.859 19.238 1.00 43.41 O ATOM 309 CB LYS A 71 -13.248 -1.237 16.945 1.00 22.11 C ATOM 310 CG LYS A 71 -13.769 -2.492 17.626 1.00 21.54 C ATOM 311 CD LYS A 71 -14.930 -3.084 16.834 1.00 72.05 C ATOM 312 CE LYS A 71 -14.546 -3.430 15.389 1.00 75.14 C ATOM 313 NZ LYS A 71 -13.556 -4.523 15.296 1.00 10.54 N1+ ATOM 0 H LYS A 71 -12.151 0.674 15.942 1.00 11.34 H new ATOM 0 HA LYS A 71 -12.574 -0.043 18.614 1.00 13.14 H new ATOM 0 HB2 LYS A 71 -14.090 -0.566 16.772 1.00 22.11 H new ATOM 0 HB3 LYS A 71 -12.856 -1.515 15.967 1.00 22.11 H new ATOM 0 HG2 LYS A 71 -12.968 -3.226 17.712 1.00 21.54 H new ATOM 0 HG3 LYS A 71 -14.095 -2.255 18.639 1.00 21.54 H new ATOM 0 HD2 LYS A 71 -15.286 -3.984 17.336 1.00 72.05 H new ATOM 0 HD3 LYS A 71 -15.758 -2.375 16.826 1.00 72.05 H new ATOM 0 HE2 LYS A 71 -15.443 -3.714 14.839 1.00 75.14 H new ATOM 0 HE3 LYS A 71 -14.143 -2.541 14.904 1.00 75.14 H new ATOM 0 HZ1 LYS A 71 -13.414 -4.779 14.298 1.00 10.54 H new ATOM 0 HZ2 LYS A 71 -12.653 -4.209 15.705 1.00 10.54 H new ATOM 0 HZ3 LYS A 71 -13.904 -5.352 15.819 1.00 10.54 H new ATOM 327 N GLU A 72 -10.091 -1.623 17.166 1.00 44.13 N ATOM 328 CA GLU A 72 -8.980 -2.533 17.384 1.00 4.35 C ATOM 329 C GLU A 72 -7.927 -1.904 18.266 1.00 33.05 C ATOM 330 O GLU A 72 -7.346 -2.564 19.121 1.00 11.03 O ATOM 331 CB GLU A 72 -8.359 -2.945 16.052 1.00 10.11 C ATOM 332 CG GLU A 72 -9.341 -3.582 15.098 1.00 2.34 C ATOM 333 CD GLU A 72 -10.041 -4.748 15.718 1.00 50.03 C ATOM 334 OE1 GLU A 72 -9.509 -5.875 15.667 1.00 31.05 O ATOM 335 OE2 GLU A 72 -11.142 -4.567 16.275 1.00 13.14 O1- ATOM 0 H GLU A 72 -10.096 -1.182 16.246 1.00 44.13 H new ATOM 0 HA GLU A 72 -9.368 -3.419 17.887 1.00 4.35 H new ATOM 0 HB2 GLU A 72 -7.922 -2.066 15.577 1.00 10.11 H new ATOM 0 HB3 GLU A 72 -7.544 -3.644 16.241 1.00 10.11 H new ATOM 0 HG2 GLU A 72 -10.077 -2.841 14.785 1.00 2.34 H new ATOM 0 HG3 GLU A 72 -8.816 -3.909 14.200 1.00 2.34 H new ATOM 342 N LYS A 73 -7.702 -0.621 18.066 1.00 34.02 N ATOM 343 CA LYS A 73 -6.715 0.107 18.820 1.00 70.53 C ATOM 344 C LYS A 73 -7.223 0.374 20.242 1.00 10.15 C ATOM 345 O LYS A 73 -6.440 0.557 21.173 1.00 42.11 O ATOM 346 CB LYS A 73 -6.330 1.390 18.066 1.00 60.21 C ATOM 347 CG LYS A 73 -5.236 2.213 18.717 1.00 33.20 C ATOM 348 CD LYS A 73 -4.757 3.317 17.788 1.00 70.42 C ATOM 349 CE LYS A 73 -3.714 4.207 18.449 1.00 45.20 C ATOM 350 NZ LYS A 73 -4.289 5.026 19.537 1.00 52.44 N1+ ATOM 0 H LYS A 73 -8.200 -0.059 17.376 1.00 34.02 H new ATOM 0 HA LYS A 73 -5.808 -0.489 18.923 1.00 70.53 H new ATOM 0 HB2 LYS A 73 -6.010 1.120 17.060 1.00 60.21 H new ATOM 0 HB3 LYS A 73 -7.219 2.012 17.962 1.00 60.21 H new ATOM 0 HG2 LYS A 73 -5.607 2.649 19.644 1.00 33.20 H new ATOM 0 HG3 LYS A 73 -4.399 1.567 18.981 1.00 33.20 H new ATOM 0 HD2 LYS A 73 -4.336 2.874 16.886 1.00 70.42 H new ATOM 0 HD3 LYS A 73 -5.607 3.924 17.478 1.00 70.42 H new ATOM 0 HE2 LYS A 73 -2.911 3.588 18.848 1.00 45.20 H new ATOM 0 HE3 LYS A 73 -3.270 4.862 17.699 1.00 45.20 H new ATOM 0 HZ1 LYS A 73 -3.592 5.734 19.844 1.00 52.44 H new ATOM 0 HZ2 LYS A 73 -5.144 5.508 19.194 1.00 52.44 H new ATOM 0 HZ3 LYS A 73 -4.536 4.413 20.340 1.00 52.44 H new ATOM 364 N GLY A 74 -8.536 0.368 20.396 1.00 74.33 N ATOM 365 CA GLY A 74 -9.124 0.471 21.708 1.00 61.10 C ATOM 366 C GLY A 74 -9.776 1.806 21.996 1.00 70.52 C ATOM 367 O GLY A 74 -9.767 2.274 23.145 1.00 61.44 O ATOM 0 H GLY A 74 -9.206 0.293 19.631 1.00 74.33 H new ATOM 0 HA2 GLY A 74 -9.869 -0.316 21.822 1.00 61.10 H new ATOM 0 HA3 GLY A 74 -8.351 0.289 22.455 1.00 61.10 H new ATOM 371 N LEU A 75 -10.320 2.435 20.990 1.00 12.54 N ATOM 372 CA LEU A 75 -11.012 3.697 21.188 1.00 12.33 C ATOM 373 C LEU A 75 -12.511 3.473 21.312 1.00 53.33 C ATOM 374 O LEU A 75 -13.129 3.801 22.335 1.00 70.41 O ATOM 375 CB LEU A 75 -10.738 4.700 20.063 1.00 44.14 C ATOM 376 CG LEU A 75 -9.311 5.232 19.924 1.00 64.51 C ATOM 377 CD1 LEU A 75 -8.372 4.208 19.313 1.00 42.55 C ATOM 378 CD2 LEU A 75 -9.313 6.512 19.131 1.00 3.32 C ATOM 0 H LEU A 75 -10.302 2.103 20.026 1.00 12.54 H new ATOM 0 HA LEU A 75 -10.624 4.121 22.114 1.00 12.33 H new ATOM 0 HB2 LEU A 75 -11.016 4.231 19.119 1.00 44.14 H new ATOM 0 HB3 LEU A 75 -11.403 5.552 20.203 1.00 44.14 H new ATOM 0 HG LEU A 75 -8.934 5.438 20.926 1.00 64.51 H new ATOM 0 HD11 LEU A 75 -7.371 4.633 19.235 1.00 42.55 H new ATOM 0 HD12 LEU A 75 -8.341 3.320 19.945 1.00 42.55 H new ATOM 0 HD13 LEU A 75 -8.728 3.935 18.320 1.00 42.55 H new ATOM 0 HD21 LEU A 75 -8.293 6.883 19.037 1.00 3.32 H new ATOM 0 HD22 LEU A 75 -9.724 6.325 18.139 1.00 3.32 H new ATOM 0 HD23 LEU A 75 -9.924 7.256 19.642 1.00 3.32 H new ATOM 390 N PHE A 76 -13.082 2.911 20.276 1.00 64.03 N ATOM 391 CA PHE A 76 -14.499 2.648 20.208 1.00 1.44 C ATOM 392 C PHE A 76 -14.771 1.454 19.318 1.00 11.10 C ATOM 393 O PHE A 76 -14.796 1.558 18.096 1.00 31.00 O ATOM 394 CB PHE A 76 -15.323 3.913 19.804 1.00 22.53 C ATOM 395 CG PHE A 76 -14.841 4.677 18.581 1.00 14.12 C ATOM 396 CD1 PHE A 76 -13.780 5.565 18.675 1.00 34.30 C ATOM 397 CD2 PHE A 76 -15.467 4.530 17.359 1.00 12.31 C ATOM 398 CE1 PHE A 76 -13.352 6.281 17.580 1.00 21.40 C ATOM 399 CE2 PHE A 76 -15.040 5.243 16.258 1.00 12.23 C ATOM 400 CZ PHE A 76 -13.983 6.117 16.369 1.00 75.51 C ATOM 0 H PHE A 76 -12.569 2.619 19.444 1.00 64.03 H new ATOM 0 HA PHE A 76 -14.844 2.393 21.210 1.00 1.44 H new ATOM 0 HB2 PHE A 76 -16.354 3.606 19.630 1.00 22.53 H new ATOM 0 HB3 PHE A 76 -15.333 4.598 20.652 1.00 22.53 H new ATOM 0 HD1 PHE A 76 -13.281 5.697 19.624 1.00 34.30 H new ATOM 0 HD2 PHE A 76 -16.300 3.849 17.264 1.00 12.31 H new ATOM 0 HE1 PHE A 76 -12.524 6.969 17.671 1.00 21.40 H new ATOM 0 HE2 PHE A 76 -15.536 5.115 15.307 1.00 12.23 H new ATOM 0 HZ PHE A 76 -13.649 6.674 15.506 1.00 75.51 H new HETATM 410 N NH2 A 77 -14.885 0.315 19.926 1.00 31.11 N TER 413 NH2 A 77