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 Single : A 53 MET CE :methyl -171:sc= -1.85! (180deg=-2.15!) USER MOD Single : A 54 THR OG1 : rot -170:sc= -0.0851 USER MOD Single : A 56 SER OG : rot 180:sc= 0.00435 USER MOD Single : A 60 ASN : amide:sc= 1.09 K(o=1.1,f=-0.078) USER MOD Single : A 65 LYS NZ :NH3+ 146:sc= 0.0183 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.401 F(o=-1.5,f=-0.4) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.641 F(o=-3.3!,f=-0.64) USER MOD Single : A 70 MET CE :methyl 152:sc= -3.5! (180deg=-4.7!) USER MOD Single : A 71 LYS NZ :NH3+ 167:sc= -0.04 (180deg=-0.23) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.122 1.073 5.203 1.00 1.30 C HETATM 2 O ACE A 52 0.271 2.068 4.466 1.00 61.21 O HETATM 3 CH3 ACE A 52 0.997 -0.138 5.045 1.00 1.35 C HETATM 0 H1 ACE A 52 1.540 -0.318 5.973 1.00 1.35 H new HETATM 0 H2 ACE A 52 0.379 -1.005 4.811 1.00 1.35 H new HETATM 0 H3 ACE A 52 1.708 0.030 4.236 1.00 1.35 H new ATOM 7 N MET A 53 -0.770 1.020 6.158 1.00 15.02 N ATOM 8 CA MET A 53 -1.705 2.090 6.412 1.00 41.33 C ATOM 9 C MET A 53 -1.196 3.024 7.485 1.00 22.31 C ATOM 10 O MET A 53 -0.972 2.625 8.627 1.00 72.05 O ATOM 11 CB MET A 53 -3.077 1.535 6.800 1.00 41.22 C ATOM 12 CG MET A 53 -4.055 2.593 7.287 1.00 63.53 C ATOM 13 SD MET A 53 -5.695 1.940 7.573 1.00 71.41 S ATOM 14 CE MET A 53 -6.187 1.570 5.885 1.00 74.45 C ATOM 0 H MET A 53 -0.870 0.225 6.789 1.00 15.02 H new ATOM 0 HA MET A 53 -1.808 2.660 5.488 1.00 41.33 H new ATOM 0 HB2 MET A 53 -3.508 1.025 5.939 1.00 41.22 H new ATOM 0 HB3 MET A 53 -2.947 0.787 7.582 1.00 41.22 H new ATOM 0 HG2 MET A 53 -3.678 3.033 8.210 1.00 63.53 H new ATOM 0 HG3 MET A 53 -4.111 3.395 6.551 1.00 63.53 H new ATOM 0 HE1 MET A 53 -7.244 1.304 5.864 1.00 74.45 H new ATOM 0 HE2 MET A 53 -6.021 2.445 5.257 1.00 74.45 H new ATOM 0 HE3 MET A 53 -5.595 0.736 5.508 1.00 74.45 H new ATOM 24 N THR A 54 -1.004 4.247 7.109 1.00 11.20 N ATOM 25 CA THR A 54 -0.579 5.277 8.003 1.00 40.34 C ATOM 26 C THR A 54 -1.803 6.027 8.516 1.00 61.20 C ATOM 27 O THR A 54 -2.950 5.696 8.146 1.00 15.23 O ATOM 28 CB THR A 54 0.291 6.249 7.219 1.00 21.44 C ATOM 29 OG1 THR A 54 -0.420 6.595 6.007 1.00 51.15 O ATOM 30 CG2 THR A 54 1.625 5.618 6.866 1.00 65.23 C ATOM 0 H THR A 54 -1.141 4.566 6.150 1.00 11.20 H new ATOM 0 HA THR A 54 -0.028 4.850 8.841 1.00 40.34 H new ATOM 0 HB THR A 54 0.491 7.135 7.822 1.00 21.44 H new ATOM 0 HG1 THR A 54 0.176 7.092 5.409 1.00 51.15 H new ATOM 0 HG21 THR A 54 2.229 6.332 6.306 1.00 65.23 H new ATOM 0 HG22 THR A 54 2.149 5.339 7.780 1.00 65.23 H new ATOM 0 HG23 THR A 54 1.457 4.729 6.258 1.00 65.23 H new ATOM 38 N ARG A 55 -1.574 7.040 9.334 1.00 24.15 N ATOM 39 CA ARG A 55 -2.633 7.912 9.810 1.00 41.52 C ATOM 40 C ARG A 55 -3.265 8.600 8.603 1.00 43.25 C ATOM 41 O ARG A 55 -4.457 8.852 8.581 1.00 73.04 O ATOM 42 CB ARG A 55 -2.076 8.993 10.734 1.00 23.20 C ATOM 43 CG ARG A 55 -3.153 9.832 11.409 1.00 1.45 C ATOM 44 CD ARG A 55 -2.643 11.215 11.752 1.00 70.14 C ATOM 45 NE ARG A 55 -2.325 11.961 10.527 1.00 11.31 N ATOM 46 CZ ARG A 55 -2.672 13.230 10.273 1.00 21.24 C ATOM 47 NH1 ARG A 55 -3.177 14.001 11.231 1.00 60.24 N1+ ATOM 48 NH2 ARG A 55 -2.488 13.733 9.058 1.00 41.11 N ATOM 0 H ARG A 55 -0.648 7.281 9.687 1.00 24.15 H new ATOM 0 HA ARG A 55 -3.361 7.315 10.360 1.00 41.52 H new ATOM 0 HB2 ARG A 55 -1.460 8.522 11.500 1.00 23.20 H new ATOM 0 HB3 ARG A 55 -1.423 9.649 10.159 1.00 23.20 H new ATOM 0 HG2 ARG A 55 -4.018 9.915 10.751 1.00 1.45 H new ATOM 0 HG3 ARG A 55 -3.490 9.332 12.317 1.00 1.45 H new ATOM 0 HD2 ARG A 55 -3.394 11.754 12.329 1.00 70.14 H new ATOM 0 HD3 ARG A 55 -1.755 11.137 12.379 1.00 70.14 H new ATOM 0 HE ARG A 55 -1.794 11.470 9.807 1.00 11.31 H new ATOM 0 HH11 ARG A 55 -3.304 13.628 12.172 1.00 60.24 H new ATOM 0 HH12 ARG A 55 -3.437 14.966 11.025 1.00 60.24 H new ATOM 0 HH21 ARG A 55 -2.084 13.154 8.322 1.00 41.11 H new ATOM 0 HH22 ARG A 55 -2.751 14.699 8.861 1.00 41.11 H new ATOM 62 N SER A 56 -2.434 8.872 7.598 1.00 14.50 N ATOM 63 CA SER A 56 -2.858 9.502 6.368 1.00 4.55 C ATOM 64 C SER A 56 -3.932 8.656 5.692 1.00 12.44 C ATOM 65 O SER A 56 -5.012 9.145 5.362 1.00 4.34 O ATOM 66 CB SER A 56 -1.665 9.622 5.449 1.00 54.44 C ATOM 67 OG SER A 56 -0.558 10.198 6.132 1.00 61.32 O ATOM 0 H SER A 56 -1.438 8.655 7.624 1.00 14.50 H new ATOM 0 HA SER A 56 -3.268 10.488 6.585 1.00 4.55 H new ATOM 0 HB2 SER A 56 -1.392 8.637 5.070 1.00 54.44 H new ATOM 0 HB3 SER A 56 -1.925 10.235 4.586 1.00 54.44 H new ATOM 0 HG SER A 56 0.205 10.265 5.520 1.00 61.32 H new ATOM 73 N ALA A 57 -3.647 7.372 5.545 1.00 35.22 N ATOM 74 CA ALA A 57 -4.579 6.457 4.923 1.00 21.44 C ATOM 75 C ALA A 57 -5.831 6.333 5.769 1.00 31.21 C ATOM 76 O ALA A 57 -6.943 6.358 5.252 1.00 60.55 O ATOM 77 CB ALA A 57 -3.933 5.109 4.701 1.00 21.32 C ATOM 0 H ALA A 57 -2.774 6.943 5.850 1.00 35.22 H new ATOM 0 HA ALA A 57 -4.864 6.853 3.948 1.00 21.44 H new ATOM 0 HB1 ALA A 57 -4.650 4.435 4.232 1.00 21.32 H new ATOM 0 HB2 ALA A 57 -3.065 5.224 4.052 1.00 21.32 H new ATOM 0 HB3 ALA A 57 -3.618 4.695 5.659 1.00 21.32 H new ATOM 83 N PHE A 58 -5.632 6.275 7.070 1.00 55.52 N ATOM 84 CA PHE A 58 -6.723 6.185 8.035 1.00 44.34 C ATOM 85 C PHE A 58 -7.656 7.388 7.940 1.00 45.52 C ATOM 86 O PHE A 58 -8.869 7.237 7.970 1.00 71.04 O ATOM 87 CB PHE A 58 -6.160 6.027 9.462 1.00 71.12 C ATOM 88 CG PHE A 58 -7.158 6.244 10.584 1.00 54.13 C ATOM 89 CD1 PHE A 58 -7.959 5.212 11.054 1.00 41.41 C ATOM 90 CD2 PHE A 58 -7.291 7.498 11.160 1.00 14.33 C ATOM 91 CE1 PHE A 58 -8.865 5.435 12.068 1.00 3.01 C ATOM 92 CE2 PHE A 58 -8.189 7.721 12.167 1.00 10.12 C ATOM 93 CZ PHE A 58 -8.980 6.692 12.622 1.00 71.43 C ATOM 0 H PHE A 58 -4.705 6.289 7.496 1.00 55.52 H new ATOM 0 HA PHE A 58 -7.315 5.301 7.797 1.00 44.34 H new ATOM 0 HB2 PHE A 58 -5.741 5.025 9.560 1.00 71.12 H new ATOM 0 HB3 PHE A 58 -5.337 6.731 9.590 1.00 71.12 H new ATOM 0 HD1 PHE A 58 -7.871 4.226 10.621 1.00 41.41 H new ATOM 0 HD2 PHE A 58 -6.675 8.312 10.808 1.00 14.33 H new ATOM 0 HE1 PHE A 58 -9.484 4.626 12.428 1.00 3.01 H new ATOM 0 HE2 PHE A 58 -8.277 8.704 12.605 1.00 10.12 H new ATOM 0 HZ PHE A 58 -9.692 6.869 13.414 1.00 71.43 H new ATOM 103 N ALA A 59 -7.082 8.560 7.794 1.00 3.51 N ATOM 104 CA ALA A 59 -7.839 9.802 7.745 1.00 50.35 C ATOM 105 C ALA A 59 -8.697 9.899 6.487 1.00 50.43 C ATOM 106 O ALA A 59 -9.667 10.654 6.443 1.00 1.15 O ATOM 107 CB ALA A 59 -6.907 10.992 7.836 1.00 25.22 C ATOM 0 H ALA A 59 -6.074 8.685 7.705 1.00 3.51 H new ATOM 0 HA ALA A 59 -8.512 9.807 8.603 1.00 50.35 H new ATOM 0 HB1 ALA A 59 -7.488 11.913 7.798 1.00 25.22 H new ATOM 0 HB2 ALA A 59 -6.354 10.950 8.774 1.00 25.22 H new ATOM 0 HB3 ALA A 59 -6.207 10.970 7.001 1.00 25.22 H new ATOM 113 N ASN A 60 -8.346 9.145 5.474 1.00 61.55 N ATOM 114 CA ASN A 60 -9.112 9.141 4.231 1.00 64.05 C ATOM 115 C ASN A 60 -10.195 8.093 4.258 1.00 54.43 C ATOM 116 O ASN A 60 -11.148 8.169 3.489 1.00 11.35 O ATOM 117 CB ASN A 60 -8.225 8.922 2.997 1.00 44.43 C ATOM 118 CG ASN A 60 -7.374 10.113 2.622 1.00 24.42 C ATOM 119 OD1 ASN A 60 -7.794 10.970 1.838 1.00 41.33 O ATOM 120 ND2 ASN A 60 -6.187 10.188 3.149 1.00 34.24 N ATOM 0 H ASN A 60 -7.537 8.523 5.476 1.00 61.55 H new ATOM 0 HA ASN A 60 -9.566 10.129 4.153 1.00 64.05 H new ATOM 0 HB2 ASN A 60 -7.573 8.068 3.180 1.00 44.43 H new ATOM 0 HB3 ASN A 60 -8.860 8.663 2.150 1.00 44.43 H new ATOM 0 HD21 ASN A 60 -5.575 10.970 2.918 1.00 34.24 H new ATOM 0 HD22 ASN A 60 -5.868 9.464 3.793 1.00 34.24 H new ATOM 127 N LEU A 61 -10.060 7.118 5.148 1.00 43.23 N ATOM 128 CA LEU A 61 -11.014 6.016 5.231 1.00 41.11 C ATOM 129 C LEU A 61 -12.427 6.461 5.622 1.00 2.21 C ATOM 130 O LEU A 61 -12.606 7.483 6.300 1.00 52.22 O ATOM 131 CB LEU A 61 -10.541 4.993 6.225 1.00 64.12 C ATOM 132 CG LEU A 61 -9.171 4.431 5.988 1.00 61.13 C ATOM 133 CD1 LEU A 61 -8.870 3.430 7.030 1.00 41.43 C ATOM 134 CD2 LEU A 61 -9.050 3.821 4.611 1.00 43.33 C ATOM 0 H LEU A 61 -9.298 7.067 5.824 1.00 43.23 H new ATOM 0 HA LEU A 61 -11.068 5.591 4.229 1.00 41.11 H new ATOM 0 HB2 LEU A 61 -10.561 5.443 7.217 1.00 64.12 H new ATOM 0 HB3 LEU A 61 -11.254 4.168 6.235 1.00 64.12 H new ATOM 0 HG LEU A 61 -8.447 5.244 6.042 1.00 61.13 H new ATOM 0 HD11 LEU A 61 -7.875 3.018 6.862 1.00 41.43 H new ATOM 0 HD12 LEU A 61 -8.906 3.904 8.011 1.00 41.43 H new ATOM 0 HD13 LEU A 61 -9.607 2.628 6.987 1.00 41.43 H new ATOM 0 HD21 LEU A 61 -8.044 3.424 4.476 1.00 43.33 H new ATOM 0 HD22 LEU A 61 -9.775 3.014 4.505 1.00 43.33 H new ATOM 0 HD23 LEU A 61 -9.244 4.584 3.857 1.00 43.33 H new ATOM 146 N PRO A 62 -13.446 5.681 5.188 1.00 52.24 N ATOM 147 CA PRO A 62 -14.852 5.922 5.529 1.00 60.15 C ATOM 148 C PRO A 62 -15.124 5.793 7.032 1.00 64.01 C ATOM 149 O PRO A 62 -14.336 5.184 7.764 1.00 5.22 O ATOM 150 CB PRO A 62 -15.599 4.823 4.772 1.00 33.40 C ATOM 151 CG PRO A 62 -14.577 3.800 4.449 1.00 3.40 C ATOM 152 CD PRO A 62 -13.288 4.517 4.305 1.00 54.33 C ATOM 0 HA PRO A 62 -15.158 6.934 5.264 1.00 60.15 H new ATOM 0 HB2 PRO A 62 -16.398 4.401 5.381 1.00 33.40 H new ATOM 0 HB3 PRO A 62 -16.062 5.215 3.866 1.00 33.40 H new ATOM 0 HG2 PRO A 62 -14.517 3.050 5.238 1.00 3.40 H new ATOM 0 HG3 PRO A 62 -14.833 3.275 3.529 1.00 3.40 H new ATOM 0 HD2 PRO A 62 -12.446 3.895 4.607 1.00 54.33 H new ATOM 0 HD3 PRO A 62 -13.108 4.817 3.273 1.00 54.33 H new ATOM 160 N LEU A 63 -16.249 6.341 7.465 1.00 24.50 N ATOM 161 CA LEU A 63 -16.675 6.356 8.867 1.00 14.41 C ATOM 162 C LEU A 63 -16.684 4.967 9.484 1.00 61.12 C ATOM 163 O LEU A 63 -16.201 4.786 10.601 1.00 71.15 O ATOM 164 CB LEU A 63 -18.064 6.957 8.984 1.00 63.01 C ATOM 165 CG LEU A 63 -18.601 7.142 10.405 1.00 23.43 C ATOM 166 CD1 LEU A 63 -17.754 8.138 11.185 1.00 70.44 C ATOM 167 CD2 LEU A 63 -20.051 7.572 10.371 1.00 53.02 C ATOM 0 H LEU A 63 -16.912 6.801 6.840 1.00 24.50 H new ATOM 0 HA LEU A 63 -15.951 6.963 9.411 1.00 14.41 H new ATOM 0 HB2 LEU A 63 -18.060 7.929 8.490 1.00 63.01 H new ATOM 0 HB3 LEU A 63 -18.760 6.323 8.434 1.00 63.01 H new ATOM 0 HG LEU A 63 -18.541 6.183 10.920 1.00 23.43 H new ATOM 0 HD11 LEU A 63 -18.158 8.250 12.191 1.00 70.44 H new ATOM 0 HD12 LEU A 63 -16.728 7.775 11.245 1.00 70.44 H new ATOM 0 HD13 LEU A 63 -17.768 9.103 10.679 1.00 70.44 H new ATOM 0 HD21 LEU A 63 -20.417 7.699 11.390 1.00 53.02 H new ATOM 0 HD22 LEU A 63 -20.138 8.517 9.834 1.00 53.02 H new ATOM 0 HD23 LEU A 63 -20.644 6.811 9.865 1.00 53.02 H new ATOM 179 N TRP A 64 -17.209 3.989 8.758 1.00 0.32 N ATOM 180 CA TRP A 64 -17.263 2.620 9.265 1.00 62.43 C ATOM 181 C TRP A 64 -15.851 2.096 9.541 1.00 61.34 C ATOM 182 O TRP A 64 -15.617 1.380 10.506 1.00 3.41 O ATOM 183 CB TRP A 64 -18.031 1.675 8.305 1.00 13.30 C ATOM 184 CG TRP A 64 -17.351 1.379 6.995 1.00 71.00 C ATOM 185 CD1 TRP A 64 -17.534 2.009 5.805 1.00 15.12 C ATOM 186 CD2 TRP A 64 -16.384 0.354 6.759 1.00 41.55 C ATOM 187 NE1 TRP A 64 -16.722 1.449 4.851 1.00 72.24 N ATOM 188 CE2 TRP A 64 -16.011 0.425 5.415 1.00 53.04 C ATOM 189 CE3 TRP A 64 -15.791 -0.610 7.573 1.00 71.21 C ATOM 190 CZ2 TRP A 64 -15.075 -0.444 4.861 1.00 15.02 C ATOM 191 CZ3 TRP A 64 -14.870 -1.464 7.028 1.00 22.54 C ATOM 192 CH2 TRP A 64 -14.516 -1.375 5.684 1.00 54.33 C ATOM 0 H TRP A 64 -17.601 4.114 7.824 1.00 0.32 H new ATOM 0 HA TRP A 64 -17.817 2.637 10.204 1.00 62.43 H new ATOM 0 HB2 TRP A 64 -18.211 0.732 8.821 1.00 13.30 H new ATOM 0 HB3 TRP A 64 -19.006 2.115 8.096 1.00 13.30 H new ATOM 0 HD1 TRP A 64 -18.217 2.828 5.635 1.00 15.12 H new ATOM 0 HE1 TRP A 64 -16.659 1.748 3.878 1.00 72.24 H new ATOM 0 HE3 TRP A 64 -16.054 -0.682 8.618 1.00 71.21 H new ATOM 0 HZ2 TRP A 64 -14.802 -0.382 3.818 1.00 15.02 H new ATOM 0 HZ3 TRP A 64 -14.411 -2.218 7.650 1.00 22.54 H new ATOM 0 HH2 TRP A 64 -13.782 -2.059 5.285 1.00 54.33 H new ATOM 203 N LYS A 65 -14.905 2.532 8.719 1.00 40.23 N ATOM 204 CA LYS A 65 -13.520 2.114 8.833 1.00 35.45 C ATOM 205 C LYS A 65 -12.862 2.766 9.997 1.00 14.21 C ATOM 206 O LYS A 65 -11.977 2.204 10.606 1.00 62.42 O ATOM 207 CB LYS A 65 -12.753 2.404 7.554 1.00 14.14 C ATOM 208 CG LYS A 65 -12.669 1.230 6.627 1.00 32.03 C ATOM 209 CD LYS A 65 -11.261 0.684 6.585 1.00 32.54 C ATOM 210 CE LYS A 65 -11.157 -0.628 5.834 1.00 70.32 C ATOM 211 NZ LYS A 65 -11.408 -0.469 4.385 1.00 34.13 N1+ ATOM 0 H LYS A 65 -15.080 3.185 7.955 1.00 40.23 H new ATOM 0 HA LYS A 65 -13.512 1.036 8.995 1.00 35.45 H new ATOM 0 HB2 LYS A 65 -13.231 3.234 7.034 1.00 14.14 H new ATOM 0 HB3 LYS A 65 -11.744 2.727 7.810 1.00 14.14 H new ATOM 0 HG2 LYS A 65 -13.357 0.451 6.955 1.00 32.03 H new ATOM 0 HG3 LYS A 65 -12.979 1.528 5.625 1.00 32.03 H new ATOM 0 HD2 LYS A 65 -10.606 1.418 6.115 1.00 32.54 H new ATOM 0 HD3 LYS A 65 -10.902 0.542 7.604 1.00 32.54 H new ATOM 0 HE2 LYS A 65 -10.164 -1.052 5.984 1.00 70.32 H new ATOM 0 HE3 LYS A 65 -11.872 -1.338 6.248 1.00 70.32 H new ATOM 0 HZ1 LYS A 65 -10.815 -1.139 3.854 1.00 34.13 H new ATOM 0 HZ2 LYS A 65 -12.410 -0.659 4.183 1.00 34.13 H new ATOM 0 HZ3 LYS A 65 -11.175 0.503 4.097 1.00 34.13 H new ATOM 225 N GLN A 66 -13.314 3.943 10.319 1.00 12.42 N ATOM 226 CA GLN A 66 -12.792 4.669 11.454 1.00 63.21 C ATOM 227 C GLN A 66 -13.171 3.931 12.699 1.00 0.44 C ATOM 228 O GLN A 66 -12.350 3.695 13.565 1.00 70.34 O ATOM 229 CB GLN A 66 -13.351 6.082 11.480 1.00 33.31 C ATOM 230 CG GLN A 66 -13.117 6.812 10.187 1.00 45.03 C ATOM 231 CD GLN A 66 -11.660 7.096 9.929 1.00 52.12 C ATOM 232 OE1 GLN A 66 -10.921 6.095 9.506 1.00 61.54 O flip ATOM 233 NE2 GLN A 66 -11.173 8.180 10.251 1.00 61.23 N flip ATOM 0 H GLN A 66 -14.051 4.430 9.809 1.00 12.42 H new ATOM 0 HA GLN A 66 -11.707 4.742 11.384 1.00 63.21 H new ATOM 0 HB2 GLN A 66 -14.421 6.043 11.684 1.00 33.31 H new ATOM 0 HB3 GLN A 66 -12.890 6.638 12.297 1.00 33.31 H new ATOM 0 HG2 GLN A 66 -13.518 6.220 9.364 1.00 45.03 H new ATOM 0 HG3 GLN A 66 -13.668 7.752 10.202 1.00 45.03 H new ATOM 0 HE21 GLN A 66 -11.778 8.935 10.575 1.00 61.23 H new ATOM 0 HE22 GLN A 66 -10.165 8.323 10.194 1.00 61.23 H new ATOM 242 N GLN A 67 -14.399 3.481 12.719 1.00 53.04 N ATOM 243 CA GLN A 67 -14.936 2.761 13.846 1.00 72.51 C ATOM 244 C GLN A 67 -14.253 1.433 13.973 1.00 11.54 C ATOM 245 O GLN A 67 -13.808 1.064 15.040 1.00 20.33 O ATOM 246 CB GLN A 67 -16.418 2.545 13.667 1.00 70.34 C ATOM 247 CG GLN A 67 -17.193 3.827 13.459 1.00 14.24 C ATOM 248 CD GLN A 67 -18.665 3.607 13.200 1.00 53.14 C ATOM 249 OE1 GLN A 67 -19.259 4.503 12.461 1.00 3.42 O flip ATOM 250 NE2 GLN A 67 -19.263 2.636 13.668 1.00 13.21 N flip ATOM 0 H GLN A 67 -15.058 3.604 11.950 1.00 53.04 H new ATOM 0 HA GLN A 67 -14.765 3.347 14.749 1.00 72.51 H new ATOM 0 HB2 GLN A 67 -16.581 1.888 12.812 1.00 70.34 H new ATOM 0 HB3 GLN A 67 -16.811 2.030 14.544 1.00 70.34 H new ATOM 0 HG2 GLN A 67 -17.078 4.459 14.340 1.00 14.24 H new ATOM 0 HG3 GLN A 67 -16.762 4.370 12.618 1.00 14.24 H new ATOM 0 HE21 GLN A 67 -18.763 1.957 14.242 1.00 13.21 H new ATOM 0 HE22 GLN A 67 -20.258 2.512 13.482 1.00 13.21 H new ATOM 259 N ALA A 68 -14.132 0.757 12.857 1.00 52.34 N ATOM 260 CA ALA A 68 -13.551 -0.554 12.796 1.00 1.34 C ATOM 261 C ALA A 68 -12.100 -0.538 13.247 1.00 75.54 C ATOM 262 O ALA A 68 -11.675 -1.373 14.049 1.00 12.13 O ATOM 263 CB ALA A 68 -13.670 -1.089 11.387 1.00 45.11 C ATOM 0 H ALA A 68 -14.441 1.112 11.952 1.00 52.34 H new ATOM 0 HA ALA A 68 -14.093 -1.210 13.478 1.00 1.34 H new ATOM 0 HB1 ALA A 68 -13.229 -2.085 11.337 1.00 45.11 H new ATOM 0 HB2 ALA A 68 -14.722 -1.143 11.106 1.00 45.11 H new ATOM 0 HB3 ALA A 68 -13.145 -0.425 10.700 1.00 45.11 H new ATOM 269 N LEU A 69 -11.370 0.443 12.802 1.00 3.31 N ATOM 270 CA LEU A 69 -9.956 0.513 13.101 1.00 41.25 C ATOM 271 C LEU A 69 -9.713 0.967 14.503 1.00 30.22 C ATOM 272 O LEU A 69 -8.883 0.390 15.226 1.00 23.25 O ATOM 273 CB LEU A 69 -9.243 1.407 12.128 1.00 51.35 C ATOM 274 CG LEU A 69 -9.130 0.872 10.716 1.00 64.45 C ATOM 275 CD1 LEU A 69 -8.415 1.865 9.875 1.00 33.32 C ATOM 276 CD2 LEU A 69 -8.397 -0.453 10.704 1.00 51.31 C ATOM 0 H LEU A 69 -11.724 1.210 12.230 1.00 3.31 H new ATOM 0 HA LEU A 69 -9.554 -0.495 13.001 1.00 41.25 H new ATOM 0 HB2 LEU A 69 -9.761 2.365 12.095 1.00 51.35 H new ATOM 0 HB3 LEU A 69 -8.239 1.600 12.507 1.00 51.35 H new ATOM 0 HG LEU A 69 -10.130 0.707 10.314 1.00 64.45 H new ATOM 0 HD11 LEU A 69 -8.330 1.486 8.857 1.00 33.32 H new ATOM 0 HD12 LEU A 69 -8.970 2.803 9.868 1.00 33.32 H new ATOM 0 HD13 LEU A 69 -7.419 2.037 10.282 1.00 33.32 H new ATOM 0 HD21 LEU A 69 -8.326 -0.820 9.680 1.00 51.31 H new ATOM 0 HD22 LEU A 69 -7.395 -0.318 11.111 1.00 51.31 H new ATOM 0 HD23 LEU A 69 -8.941 -1.175 11.312 1.00 51.31 H new ATOM 288 N MET A 70 -10.428 1.986 14.914 1.00 2.15 N ATOM 289 CA MET A 70 -10.300 2.478 16.265 1.00 61.02 C ATOM 290 C MET A 70 -10.834 1.464 17.274 1.00 54.43 C ATOM 291 O MET A 70 -10.427 1.470 18.432 1.00 34.43 O ATOM 292 CB MET A 70 -10.969 3.826 16.407 1.00 11.22 C ATOM 293 CG MET A 70 -10.392 4.909 15.486 1.00 13.33 C ATOM 294 SD MET A 70 -8.788 5.611 15.991 1.00 23.12 S ATOM 295 CE MET A 70 -7.631 4.302 15.589 1.00 43.25 C ATOM 0 H MET A 70 -11.101 2.489 14.336 1.00 2.15 H new ATOM 0 HA MET A 70 -9.241 2.614 16.483 1.00 61.02 H new ATOM 0 HB2 MET A 70 -12.033 3.716 16.199 1.00 11.22 H new ATOM 0 HB3 MET A 70 -10.879 4.158 17.441 1.00 11.22 H new ATOM 0 HG2 MET A 70 -10.284 4.489 14.486 1.00 13.33 H new ATOM 0 HG3 MET A 70 -11.116 5.721 15.414 1.00 13.33 H new ATOM 0 HE1 MET A 70 -6.654 4.734 15.371 1.00 43.25 H new ATOM 0 HE2 MET A 70 -7.545 3.620 16.435 1.00 43.25 H new ATOM 0 HE3 MET A 70 -7.989 3.755 14.716 1.00 43.25 H new ATOM 305 N LYS A 71 -11.732 0.591 16.830 1.00 44.31 N ATOM 306 CA LYS A 71 -12.238 -0.505 17.663 1.00 75.52 C ATOM 307 C LYS A 71 -11.111 -1.484 18.000 1.00 23.12 C ATOM 308 O LYS A 71 -11.002 -1.943 19.141 1.00 41.13 O ATOM 309 CB LYS A 71 -13.394 -1.235 16.973 1.00 20.45 C ATOM 310 CG LYS A 71 -14.061 -2.313 17.812 1.00 53.44 C ATOM 311 CD LYS A 71 -15.253 -2.909 17.084 1.00 43.42 C ATOM 312 CE LYS A 71 -15.979 -3.951 17.926 1.00 74.42 C ATOM 313 NZ LYS A 71 -16.489 -3.391 19.197 1.00 11.23 N1+ ATOM 0 H LYS A 71 -12.130 0.618 15.891 1.00 44.31 H new ATOM 0 HA LYS A 71 -12.617 -0.076 18.590 1.00 75.52 H new ATOM 0 HB2 LYS A 71 -14.147 -0.502 16.684 1.00 20.45 H new ATOM 0 HB3 LYS A 71 -13.022 -1.688 16.054 1.00 20.45 H new ATOM 0 HG2 LYS A 71 -13.341 -3.098 18.041 1.00 53.44 H new ATOM 0 HG3 LYS A 71 -14.385 -1.890 18.763 1.00 53.44 H new ATOM 0 HD2 LYS A 71 -15.948 -2.113 16.815 1.00 43.42 H new ATOM 0 HD3 LYS A 71 -14.917 -3.366 16.153 1.00 43.42 H new ATOM 0 HE2 LYS A 71 -16.810 -4.362 17.353 1.00 74.42 H new ATOM 0 HE3 LYS A 71 -15.301 -4.777 18.142 1.00 74.42 H new ATOM 0 HZ1 LYS A 71 -17.155 -4.062 19.629 1.00 11.23 H new ATOM 0 HZ2 LYS A 71 -15.694 -3.225 19.847 1.00 11.23 H new ATOM 0 HZ3 LYS A 71 -16.976 -2.492 19.009 1.00 11.23 H new ATOM 327 N GLU A 72 -10.254 -1.772 17.022 1.00 22.45 N ATOM 328 CA GLU A 72 -9.093 -2.633 17.243 1.00 61.41 C ATOM 329 C GLU A 72 -8.078 -1.971 18.181 1.00 11.11 C ATOM 330 O GLU A 72 -7.268 -2.643 18.814 1.00 53.12 O ATOM 331 CB GLU A 72 -8.420 -3.010 15.923 1.00 11.54 C ATOM 332 CG GLU A 72 -8.777 -4.388 15.389 1.00 23.41 C ATOM 333 CD GLU A 72 -10.234 -4.593 15.075 1.00 75.32 C ATOM 334 OE1 GLU A 72 -10.997 -5.031 15.964 1.00 75.54 O1- ATOM 335 OE2 GLU A 72 -10.637 -4.393 13.905 1.00 13.22 O ATOM 0 H GLU A 72 -10.342 -1.422 16.068 1.00 22.45 H new ATOM 0 HA GLU A 72 -9.456 -3.545 17.717 1.00 61.41 H new ATOM 0 HB2 GLU A 72 -8.686 -2.266 15.172 1.00 11.54 H new ATOM 0 HB3 GLU A 72 -7.339 -2.957 16.056 1.00 11.54 H new ATOM 0 HG2 GLU A 72 -8.197 -4.572 14.485 1.00 23.41 H new ATOM 0 HG3 GLU A 72 -8.470 -5.135 16.121 1.00 23.41 H new ATOM 342 N LYS A 73 -8.119 -0.661 18.258 1.00 23.25 N ATOM 343 CA LYS A 73 -7.236 0.072 19.147 1.00 3.13 C ATOM 344 C LYS A 73 -7.862 0.217 20.536 1.00 5.31 C ATOM 345 O LYS A 73 -7.165 0.391 21.526 1.00 25.54 O ATOM 346 CB LYS A 73 -6.899 1.445 18.565 1.00 54.44 C ATOM 347 CG LYS A 73 -6.102 1.456 17.248 1.00 51.14 C ATOM 348 CD LYS A 73 -4.626 1.053 17.412 1.00 61.33 C ATOM 349 CE LYS A 73 -4.416 -0.437 17.669 1.00 3.43 C ATOM 350 NZ LYS A 73 -2.991 -0.749 17.901 1.00 3.33 N1+ ATOM 0 H LYS A 73 -8.755 -0.076 17.716 1.00 23.25 H new ATOM 0 HA LYS A 73 -6.310 -0.495 19.246 1.00 3.13 H new ATOM 0 HB2 LYS A 73 -7.832 1.985 18.404 1.00 54.44 H new ATOM 0 HB3 LYS A 73 -6.333 2.002 19.311 1.00 54.44 H new ATOM 0 HG2 LYS A 73 -6.578 0.777 16.541 1.00 51.14 H new ATOM 0 HG3 LYS A 73 -6.150 2.454 16.813 1.00 51.14 H new ATOM 0 HD2 LYS A 73 -4.080 1.337 16.512 1.00 61.33 H new ATOM 0 HD3 LYS A 73 -4.195 1.618 18.238 1.00 61.33 H new ATOM 0 HE2 LYS A 73 -5.003 -0.745 18.535 1.00 3.43 H new ATOM 0 HE3 LYS A 73 -4.781 -1.010 16.816 1.00 3.43 H new ATOM 0 HZ1 LYS A 73 -2.882 -1.769 18.072 1.00 3.33 H new ATOM 0 HZ2 LYS A 73 -2.436 -0.477 17.065 1.00 3.33 H new ATOM 0 HZ3 LYS A 73 -2.650 -0.221 18.729 1.00 3.33 H new ATOM 364 N GLY A 74 -9.170 0.136 20.599 1.00 24.30 N ATOM 365 CA GLY A 74 -9.847 0.203 21.875 1.00 53.11 C ATOM 366 C GLY A 74 -10.528 1.532 22.130 1.00 10.00 C ATOM 367 O GLY A 74 -10.967 1.798 23.242 1.00 40.04 O ATOM 0 H GLY A 74 -9.783 0.025 19.791 1.00 24.30 H new ATOM 0 HA2 GLY A 74 -10.591 -0.592 21.925 1.00 53.11 H new ATOM 0 HA3 GLY A 74 -9.126 0.015 22.670 1.00 53.11 H new ATOM 371 N LEU A 75 -10.640 2.361 21.112 1.00 71.52 N ATOM 372 CA LEU A 75 -11.291 3.656 21.266 1.00 64.45 C ATOM 373 C LEU A 75 -12.796 3.508 21.299 1.00 52.42 C ATOM 374 O LEU A 75 -13.448 3.900 22.266 1.00 52.01 O ATOM 375 CB LEU A 75 -10.889 4.651 20.169 1.00 13.43 C ATOM 376 CG LEU A 75 -9.476 5.230 20.236 1.00 2.53 C ATOM 377 CD1 LEU A 75 -8.412 4.211 19.892 1.00 12.13 C ATOM 378 CD2 LEU A 75 -9.370 6.445 19.357 1.00 1.40 C ATOM 0 H LEU A 75 -10.293 2.167 20.173 1.00 71.52 H new ATOM 0 HA LEU A 75 -10.949 4.059 22.219 1.00 64.45 H new ATOM 0 HB2 LEU A 75 -11.006 4.157 19.205 1.00 13.43 H new ATOM 0 HB3 LEU A 75 -11.596 5.481 20.190 1.00 13.43 H new ATOM 0 HG LEU A 75 -9.294 5.525 21.269 1.00 2.53 H new ATOM 0 HD11 LEU A 75 -7.428 4.676 19.956 1.00 12.13 H new ATOM 0 HD12 LEU A 75 -8.465 3.378 20.593 1.00 12.13 H new ATOM 0 HD13 LEU A 75 -8.575 3.843 18.879 1.00 12.13 H new ATOM 0 HD21 LEU A 75 -8.359 6.848 19.414 1.00 1.40 H new ATOM 0 HD22 LEU A 75 -9.594 6.169 18.326 1.00 1.40 H new ATOM 0 HD23 LEU A 75 -10.081 7.200 19.693 1.00 1.40 H new ATOM 390 N PHE A 76 -13.335 2.929 20.254 1.00 2.01 N ATOM 391 CA PHE A 76 -14.758 2.713 20.132 1.00 71.43 C ATOM 392 C PHE A 76 -15.030 1.567 19.174 1.00 55.42 C ATOM 393 O PHE A 76 -14.955 1.717 17.959 1.00 71.25 O ATOM 394 CB PHE A 76 -15.533 4.022 19.756 1.00 25.31 C ATOM 395 CG PHE A 76 -15.032 4.772 18.534 1.00 24.12 C ATOM 396 CD1 PHE A 76 -13.957 5.639 18.629 1.00 55.32 C ATOM 397 CD2 PHE A 76 -15.649 4.620 17.305 1.00 72.12 C ATOM 398 CE1 PHE A 76 -13.503 6.330 17.528 1.00 10.23 C ATOM 399 CE2 PHE A 76 -15.197 5.310 16.200 1.00 31.51 C ATOM 400 CZ PHE A 76 -14.124 6.164 16.313 1.00 42.41 C ATOM 0 H PHE A 76 -12.795 2.591 19.457 1.00 2.01 H new ATOM 0 HA PHE A 76 -15.145 2.427 21.110 1.00 71.43 H new ATOM 0 HB2 PHE A 76 -16.580 3.766 19.595 1.00 25.31 H new ATOM 0 HB3 PHE A 76 -15.498 4.698 20.610 1.00 25.31 H new ATOM 0 HD1 PHE A 76 -13.467 5.776 19.582 1.00 55.32 H new ATOM 0 HD2 PHE A 76 -16.494 3.954 17.210 1.00 72.12 H new ATOM 0 HE1 PHE A 76 -12.661 7.001 17.619 1.00 10.23 H new ATOM 0 HE2 PHE A 76 -15.685 5.180 15.246 1.00 31.51 H new ATOM 0 HZ PHE A 76 -13.770 6.704 15.447 1.00 42.41 H new HETATM 410 N NH2 A 77 -15.250 0.410 19.715 1.00 62.32 N TER 413 NH2 A 77