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 Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 44:sc= 0.161 USER MOD Single : A 56 SER OG : rot -140:sc= -0.0221 USER MOD Single : A 60 ASN : amide:sc=-0.00418 X(o=-0.0042,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.788 K(o=0.79,f=-1) USER MOD Single : A 67 GLN : amide:sc= -0.991 K(o=-0.99,f=-0.41) USER MOD Single : A 68 ASN : amide:sc= -0.0455 K(o=-0.045,f=-1.1) USER MOD Single : A 70 LYS NZ :NH3+ 177:sc=-0.00153 (180deg=-0.0233) USER MOD Single : A 71 LYS NZ :NH3+ -169:sc= 1.25 (180deg=1.12) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -7.620 14.386 17.118 1.00 43.22 C HETATM 2 C ACE A 52 -7.473 14.399 15.632 1.00 43.40 C HETATM 3 O ACE A 52 -6.367 14.219 15.120 1.00 64.50 O HETATM 0 H1 ACE A 52 -8.006 15.348 17.454 1.00 43.22 H new HETATM 0 H2 ACE A 52 -8.312 13.596 17.408 1.00 43.22 H new HETATM 0 H3 ACE A 52 -6.649 14.204 17.578 1.00 43.22 H new ATOM 7 N MET A 53 -8.599 14.606 14.924 1.00 30.42 N ATOM 8 CA MET A 53 -8.643 14.648 13.446 1.00 72.04 C ATOM 9 C MET A 53 -8.142 13.303 12.858 1.00 52.13 C ATOM 10 O MET A 53 -7.680 13.207 11.724 1.00 2.12 O ATOM 11 CB MET A 53 -7.831 15.863 12.929 1.00 54.30 C ATOM 12 CG MET A 53 -7.944 16.132 11.435 1.00 53.54 C ATOM 13 SD MET A 53 -7.040 17.606 10.934 1.00 20.33 S ATOM 14 CE MET A 53 -7.307 17.577 9.165 1.00 63.43 C ATOM 0 H MET A 53 -9.509 14.750 15.361 1.00 30.42 H new ATOM 0 HA MET A 53 -9.672 14.779 13.110 1.00 72.04 H new ATOM 0 HB2 MET A 53 -8.157 16.753 13.467 1.00 54.30 H new ATOM 0 HB3 MET A 53 -6.780 15.709 13.175 1.00 54.30 H new ATOM 0 HG2 MET A 53 -7.565 15.271 10.884 1.00 53.54 H new ATOM 0 HG3 MET A 53 -8.995 16.245 11.167 1.00 53.54 H new ATOM 0 HE1 MET A 53 -6.807 18.431 8.708 1.00 63.43 H new ATOM 0 HE2 MET A 53 -6.901 16.654 8.751 1.00 63.43 H new ATOM 0 HE3 MET A 53 -8.376 17.629 8.957 1.00 63.43 H new ATOM 24 N THR A 54 -8.320 12.270 13.626 1.00 43.04 N ATOM 25 CA THR A 54 -7.892 10.958 13.284 1.00 22.05 C ATOM 26 C THR A 54 -8.913 10.254 12.390 1.00 3.33 C ATOM 27 O THR A 54 -10.070 10.038 12.803 1.00 42.41 O ATOM 28 CB THR A 54 -7.673 10.184 14.579 1.00 20.14 C ATOM 29 OG1 THR A 54 -8.754 10.492 15.484 1.00 33.11 O ATOM 30 CG2 THR A 54 -6.352 10.569 15.216 1.00 34.35 C ATOM 0 H THR A 54 -8.782 12.325 14.534 1.00 43.04 H new ATOM 0 HA THR A 54 -6.963 11.009 12.715 1.00 22.05 H new ATOM 0 HB THR A 54 -7.649 9.116 14.362 1.00 20.14 H new ATOM 0 HG1 THR A 54 -9.604 10.473 14.997 1.00 33.11 H new ATOM 0 HG21 THR A 54 -6.215 10.005 16.139 1.00 34.35 H new ATOM 0 HG22 THR A 54 -5.537 10.343 14.528 1.00 34.35 H new ATOM 0 HG23 THR A 54 -6.353 11.636 15.439 1.00 34.35 H new ATOM 38 N ARG A 55 -8.492 9.951 11.147 1.00 34.31 N ATOM 39 CA ARG A 55 -9.312 9.259 10.126 1.00 64.43 C ATOM 40 C ARG A 55 -10.664 9.929 9.972 1.00 41.21 C ATOM 41 O ARG A 55 -11.713 9.273 9.898 1.00 61.42 O ATOM 42 CB ARG A 55 -9.483 7.746 10.420 1.00 65.01 C ATOM 43 CG ARG A 55 -8.240 6.864 10.210 1.00 52.31 C ATOM 44 CD ARG A 55 -7.105 7.172 11.177 1.00 2.33 C ATOM 45 NE ARG A 55 -7.514 7.015 12.582 1.00 12.15 N ATOM 46 CZ ARG A 55 -6.697 7.023 13.634 1.00 74.02 C ATOM 47 NH1 ARG A 55 -5.378 7.033 13.466 1.00 22.30 N1+ ATOM 48 NH2 ARG A 55 -7.212 6.972 14.864 1.00 33.42 N ATOM 0 H ARG A 55 -7.556 10.183 10.815 1.00 34.31 H new ATOM 0 HA ARG A 55 -8.769 9.340 9.184 1.00 64.43 H new ATOM 0 HB2 ARG A 55 -9.811 7.634 11.453 1.00 65.01 H new ATOM 0 HB3 ARG A 55 -10.284 7.363 9.788 1.00 65.01 H new ATOM 0 HG2 ARG A 55 -8.525 5.817 10.318 1.00 52.31 H new ATOM 0 HG3 ARG A 55 -7.881 6.993 9.189 1.00 52.31 H new ATOM 0 HD2 ARG A 55 -6.264 6.511 10.969 1.00 2.33 H new ATOM 0 HD3 ARG A 55 -6.757 8.192 11.013 1.00 2.33 H new ATOM 0 HE ARG A 55 -8.509 6.889 12.766 1.00 12.15 H new ATOM 0 HH11 ARG A 55 -4.984 7.035 12.525 1.00 22.30 H new ATOM 0 HH12 ARG A 55 -4.761 7.039 14.278 1.00 22.30 H new ATOM 0 HH21 ARG A 55 -8.223 6.927 14.992 1.00 33.42 H new ATOM 0 HH22 ARG A 55 -6.595 6.978 15.676 1.00 33.42 H new ATOM 62 N SER A 56 -10.643 11.230 9.918 1.00 0.11 N ATOM 63 CA SER A 56 -11.839 11.996 9.829 1.00 54.14 C ATOM 64 C SER A 56 -12.277 12.085 8.377 1.00 51.22 C ATOM 65 O SER A 56 -11.828 12.945 7.634 1.00 72.22 O ATOM 66 CB SER A 56 -11.593 13.359 10.445 1.00 50.41 C ATOM 67 OG SER A 56 -11.085 13.182 11.763 1.00 0.22 O ATOM 0 H SER A 56 -9.788 11.786 9.935 1.00 0.11 H new ATOM 0 HA SER A 56 -12.649 11.520 10.381 1.00 54.14 H new ATOM 0 HB2 SER A 56 -10.884 13.924 9.840 1.00 50.41 H new ATOM 0 HB3 SER A 56 -12.519 13.934 10.471 1.00 50.41 H new ATOM 0 HG SER A 56 -11.486 13.848 12.360 1.00 0.22 H new ATOM 73 N ALA A 57 -13.118 11.142 7.985 1.00 21.41 N ATOM 74 CA ALA A 57 -13.566 10.999 6.610 1.00 1.34 C ATOM 75 C ALA A 57 -14.375 12.172 6.139 1.00 54.15 C ATOM 76 O ALA A 57 -14.217 12.631 5.018 1.00 72.13 O ATOM 77 CB ALA A 57 -14.337 9.714 6.436 1.00 13.15 C ATOM 0 H ALA A 57 -13.513 10.447 8.619 1.00 21.41 H new ATOM 0 HA ALA A 57 -12.672 10.965 5.987 1.00 1.34 H new ATOM 0 HB1 ALA A 57 -14.665 9.624 5.400 1.00 13.15 H new ATOM 0 HB2 ALA A 57 -13.697 8.869 6.689 1.00 13.15 H new ATOM 0 HB3 ALA A 57 -15.207 9.720 7.093 1.00 13.15 H new ATOM 83 N PHE A 58 -15.193 12.673 7.005 1.00 54.03 N ATOM 84 CA PHE A 58 -16.066 13.791 6.684 1.00 44.52 C ATOM 85 C PHE A 58 -15.236 15.056 6.492 1.00 33.21 C ATOM 86 O PHE A 58 -15.432 15.806 5.539 1.00 73.43 O ATOM 87 CB PHE A 58 -17.124 13.973 7.780 1.00 61.34 C ATOM 88 CG PHE A 58 -18.072 15.108 7.548 1.00 63.21 C ATOM 89 CD1 PHE A 58 -19.141 14.969 6.681 1.00 51.20 C ATOM 90 CD2 PHE A 58 -17.892 16.314 8.196 1.00 52.23 C ATOM 91 CE1 PHE A 58 -20.006 16.014 6.467 1.00 42.43 C ATOM 92 CE2 PHE A 58 -18.754 17.359 7.982 1.00 53.23 C ATOM 93 CZ PHE A 58 -19.812 17.208 7.118 1.00 43.21 C ATOM 0 H PHE A 58 -15.287 12.329 7.961 1.00 54.03 H new ATOM 0 HA PHE A 58 -16.590 13.584 5.751 1.00 44.52 H new ATOM 0 HB2 PHE A 58 -17.697 13.050 7.870 1.00 61.34 H new ATOM 0 HB3 PHE A 58 -16.618 14.128 8.733 1.00 61.34 H new ATOM 0 HD1 PHE A 58 -19.297 14.031 6.168 1.00 51.20 H new ATOM 0 HD2 PHE A 58 -17.064 16.436 8.878 1.00 52.23 H new ATOM 0 HE1 PHE A 58 -20.838 15.897 5.788 1.00 42.43 H new ATOM 0 HE2 PHE A 58 -18.602 18.299 8.492 1.00 53.23 H new ATOM 0 HZ PHE A 58 -20.492 18.030 6.950 1.00 43.21 H new ATOM 103 N ALA A 59 -14.259 15.244 7.361 1.00 13.10 N ATOM 104 CA ALA A 59 -13.369 16.401 7.291 1.00 31.03 C ATOM 105 C ALA A 59 -12.326 16.222 6.180 1.00 74.45 C ATOM 106 O ALA A 59 -11.551 17.132 5.876 1.00 30.34 O ATOM 107 CB ALA A 59 -12.688 16.618 8.634 1.00 22.44 C ATOM 0 H ALA A 59 -14.057 14.607 8.132 1.00 13.10 H new ATOM 0 HA ALA A 59 -13.965 17.282 7.053 1.00 31.03 H new ATOM 0 HB1 ALA A 59 -12.027 17.482 8.571 1.00 22.44 H new ATOM 0 HB2 ALA A 59 -13.443 16.793 9.401 1.00 22.44 H new ATOM 0 HB3 ALA A 59 -12.106 15.734 8.894 1.00 22.44 H new ATOM 113 N ASN A 60 -12.323 15.050 5.592 1.00 14.40 N ATOM 114 CA ASN A 60 -11.421 14.699 4.506 1.00 20.25 C ATOM 115 C ASN A 60 -12.091 15.010 3.167 1.00 2.35 C ATOM 116 O ASN A 60 -11.439 15.090 2.116 1.00 33.44 O ATOM 117 CB ASN A 60 -11.058 13.205 4.624 1.00 52.12 C ATOM 118 CG ASN A 60 -10.111 12.706 3.603 1.00 14.40 C ATOM 119 OD1 ASN A 60 -8.897 12.867 3.709 1.00 52.14 O ATOM 120 ND2 ASN A 60 -10.652 11.982 2.703 1.00 51.14 N ATOM 0 H ASN A 60 -12.957 14.295 5.855 1.00 14.40 H new ATOM 0 HA ASN A 60 -10.503 15.284 4.565 1.00 20.25 H new ATOM 0 HB2 ASN A 60 -10.630 13.028 5.611 1.00 52.12 H new ATOM 0 HB3 ASN A 60 -11.975 12.619 4.564 1.00 52.12 H new ATOM 0 HD21 ASN A 60 -10.070 11.498 2.020 1.00 51.14 H new ATOM 0 HD22 ASN A 60 -11.667 11.887 2.667 1.00 51.14 H new ATOM 127 N LEU A 61 -13.392 15.209 3.218 1.00 62.12 N ATOM 128 CA LEU A 61 -14.181 15.526 2.058 1.00 73.54 C ATOM 129 C LEU A 61 -14.136 17.022 1.806 1.00 64.53 C ATOM 130 O LEU A 61 -13.895 17.812 2.742 1.00 22.33 O ATOM 131 CB LEU A 61 -15.639 15.109 2.288 1.00 31.33 C ATOM 132 CG LEU A 61 -15.888 13.638 2.610 1.00 20.02 C ATOM 133 CD1 LEU A 61 -17.351 13.412 2.939 1.00 2.34 C ATOM 134 CD2 LEU A 61 -15.466 12.760 1.447 1.00 21.23 C ATOM 0 H LEU A 61 -13.933 15.153 4.081 1.00 62.12 H new ATOM 0 HA LEU A 61 -13.777 14.990 1.199 1.00 73.54 H new ATOM 0 HB2 LEU A 61 -16.040 15.709 3.105 1.00 31.33 H new ATOM 0 HB3 LEU A 61 -16.211 15.364 1.396 1.00 31.33 H new ATOM 0 HG LEU A 61 -15.289 13.368 3.480 1.00 20.02 H new ATOM 0 HD11 LEU A 61 -17.514 12.359 3.167 1.00 2.34 H new ATOM 0 HD12 LEU A 61 -17.627 14.017 3.803 1.00 2.34 H new ATOM 0 HD13 LEU A 61 -17.964 13.698 2.085 1.00 2.34 H new ATOM 0 HD21 LEU A 61 -15.651 11.715 1.694 1.00 21.23 H new ATOM 0 HD22 LEU A 61 -16.040 13.030 0.560 1.00 21.23 H new ATOM 0 HD23 LEU A 61 -14.404 12.904 1.249 1.00 21.23 H new ATOM 146 N PRO A 62 -14.361 17.437 0.552 1.00 71.12 N ATOM 147 CA PRO A 62 -14.419 18.834 0.190 1.00 13.13 C ATOM 148 C PRO A 62 -15.654 19.497 0.791 1.00 74.44 C ATOM 149 O PRO A 62 -16.605 18.813 1.215 1.00 70.41 O ATOM 150 CB PRO A 62 -14.498 18.815 -1.339 1.00 72.31 C ATOM 151 CG PRO A 62 -15.021 17.476 -1.678 1.00 63.54 C ATOM 152 CD PRO A 62 -14.573 16.558 -0.597 1.00 14.40 C ATOM 0 HA PRO A 62 -13.564 19.401 0.558 1.00 13.13 H new ATOM 0 HB2 PRO A 62 -15.156 19.601 -1.710 1.00 72.31 H new ATOM 0 HB3 PRO A 62 -13.518 18.981 -1.787 1.00 72.31 H new ATOM 0 HG2 PRO A 62 -16.109 17.491 -1.747 1.00 63.54 H new ATOM 0 HG3 PRO A 62 -14.644 17.147 -2.646 1.00 63.54 H new ATOM 0 HD2 PRO A 62 -15.324 15.797 -0.384 1.00 14.40 H new ATOM 0 HD3 PRO A 62 -13.658 16.034 -0.873 1.00 14.40 H new ATOM 160 N LEU A 63 -15.663 20.801 0.769 1.00 30.41 N ATOM 161 CA LEU A 63 -16.701 21.600 1.407 1.00 53.31 C ATOM 162 C LEU A 63 -18.052 21.350 0.802 1.00 23.02 C ATOM 163 O LEU A 63 -19.030 21.233 1.523 1.00 41.11 O ATOM 164 CB LEU A 63 -16.382 23.113 1.379 1.00 65.14 C ATOM 165 CG LEU A 63 -15.241 23.622 2.274 1.00 53.11 C ATOM 166 CD1 LEU A 63 -15.482 23.240 3.720 1.00 65.04 C ATOM 167 CD2 LEU A 63 -13.879 23.142 1.793 1.00 41.45 C ATOM 0 H LEU A 63 -14.945 21.357 0.304 1.00 30.41 H new ATOM 0 HA LEU A 63 -16.724 21.280 2.449 1.00 53.31 H new ATOM 0 HB2 LEU A 63 -16.148 23.387 0.350 1.00 65.14 H new ATOM 0 HB3 LEU A 63 -17.289 23.652 1.654 1.00 65.14 H new ATOM 0 HG LEU A 63 -15.233 24.710 2.206 1.00 53.11 H new ATOM 0 HD11 LEU A 63 -14.662 23.610 4.336 1.00 65.04 H new ATOM 0 HD12 LEU A 63 -16.419 23.680 4.061 1.00 65.04 H new ATOM 0 HD13 LEU A 63 -15.538 22.155 3.805 1.00 65.04 H new ATOM 0 HD21 LEU A 63 -13.103 23.526 2.455 1.00 41.45 H new ATOM 0 HD22 LEU A 63 -13.854 22.052 1.799 1.00 41.45 H new ATOM 0 HD23 LEU A 63 -13.703 23.504 0.780 1.00 41.45 H new ATOM 179 N TRP A 64 -18.103 21.241 -0.514 1.00 64.31 N ATOM 180 CA TRP A 64 -19.369 21.007 -1.207 1.00 55.30 C ATOM 181 C TRP A 64 -20.058 19.724 -0.748 1.00 32.31 C ATOM 182 O TRP A 64 -21.265 19.718 -0.536 1.00 62.11 O ATOM 183 CB TRP A 64 -19.233 21.108 -2.740 1.00 32.23 C ATOM 184 CG TRP A 64 -18.213 20.210 -3.350 1.00 31.42 C ATOM 185 CD1 TRP A 64 -16.907 20.494 -3.578 1.00 40.24 C ATOM 186 CD2 TRP A 64 -18.427 18.890 -3.836 1.00 24.15 C ATOM 187 NE1 TRP A 64 -16.292 19.426 -4.153 1.00 53.20 N ATOM 188 CE2 TRP A 64 -17.204 18.426 -4.330 1.00 30.32 C ATOM 189 CE3 TRP A 64 -19.539 18.062 -3.891 1.00 22.01 C ATOM 190 CZ2 TRP A 64 -17.053 17.163 -4.878 1.00 44.31 C ATOM 191 CZ3 TRP A 64 -19.399 16.803 -4.438 1.00 4.35 C ATOM 192 CH2 TRP A 64 -18.161 16.361 -4.926 1.00 40.45 C ATOM 0 H TRP A 64 -17.290 21.310 -1.126 1.00 64.31 H new ATOM 0 HA TRP A 64 -20.034 21.820 -0.917 1.00 55.30 H new ATOM 0 HB2 TRP A 64 -20.201 20.888 -3.189 1.00 32.23 H new ATOM 0 HB3 TRP A 64 -18.988 22.138 -2.999 1.00 32.23 H new ATOM 0 HD1 TRP A 64 -16.426 21.431 -3.338 1.00 40.24 H new ATOM 0 HE1 TRP A 64 -15.306 19.380 -4.411 1.00 53.20 H new ATOM 0 HE3 TRP A 64 -20.494 18.396 -3.514 1.00 22.01 H new ATOM 0 HZ2 TRP A 64 -16.098 16.824 -5.253 1.00 44.31 H new ATOM 0 HZ3 TRP A 64 -20.256 16.148 -4.491 1.00 4.35 H new ATOM 0 HH2 TRP A 64 -18.080 15.370 -5.347 1.00 40.45 H new ATOM 203 N LYS A 65 -19.275 18.672 -0.508 1.00 64.43 N ATOM 204 CA LYS A 65 -19.807 17.415 -0.003 1.00 62.14 C ATOM 205 C LYS A 65 -20.371 17.599 1.374 1.00 23.23 C ATOM 206 O LYS A 65 -21.469 17.138 1.680 1.00 25.21 O ATOM 207 CB LYS A 65 -18.750 16.319 0.038 1.00 32.21 C ATOM 208 CG LYS A 65 -18.382 15.771 -1.310 1.00 10.42 C ATOM 209 CD LYS A 65 -17.601 14.496 -1.170 1.00 72.43 C ATOM 210 CE LYS A 65 -17.406 13.819 -2.517 1.00 61.11 C ATOM 211 NZ LYS A 65 -16.713 12.516 -2.408 1.00 55.23 N1+ ATOM 0 H LYS A 65 -18.266 18.670 -0.657 1.00 64.43 H new ATOM 0 HA LYS A 65 -20.594 17.108 -0.692 1.00 62.14 H new ATOM 0 HB2 LYS A 65 -17.853 16.712 0.516 1.00 32.21 H new ATOM 0 HB3 LYS A 65 -19.112 15.503 0.663 1.00 32.21 H new ATOM 0 HG2 LYS A 65 -19.285 15.588 -1.892 1.00 10.42 H new ATOM 0 HG3 LYS A 65 -17.793 16.506 -1.858 1.00 10.42 H new ATOM 0 HD2 LYS A 65 -16.630 14.709 -0.723 1.00 72.43 H new ATOM 0 HD3 LYS A 65 -18.122 13.820 -0.492 1.00 72.43 H new ATOM 0 HE2 LYS A 65 -18.378 13.670 -2.988 1.00 61.11 H new ATOM 0 HE3 LYS A 65 -16.833 14.477 -3.170 1.00 61.11 H new ATOM 0 HZ1 LYS A 65 -16.607 12.099 -3.355 1.00 55.23 H new ATOM 0 HZ2 LYS A 65 -15.774 12.657 -1.984 1.00 55.23 H new ATOM 0 HZ3 LYS A 65 -17.271 11.875 -1.808 1.00 55.23 H new ATOM 225 N GLN A 66 -19.640 18.339 2.181 1.00 10.02 N ATOM 226 CA GLN A 66 -20.017 18.582 3.558 1.00 44.55 C ATOM 227 C GLN A 66 -21.285 19.410 3.645 1.00 24.34 C ATOM 228 O GLN A 66 -22.072 19.252 4.572 1.00 12.41 O ATOM 229 CB GLN A 66 -18.901 19.279 4.306 1.00 33.10 C ATOM 230 CG GLN A 66 -17.614 18.493 4.368 1.00 25.25 C ATOM 231 CD GLN A 66 -16.579 19.185 5.205 1.00 4.24 C ATOM 232 OE1 GLN A 66 -16.904 19.895 6.164 1.00 1.11 O ATOM 233 NE2 GLN A 66 -15.352 19.010 4.869 1.00 52.21 N ATOM 0 H GLN A 66 -18.768 18.789 1.901 1.00 10.02 H new ATOM 0 HA GLN A 66 -20.204 17.612 4.020 1.00 44.55 H new ATOM 0 HB2 GLN A 66 -18.704 20.240 3.830 1.00 33.10 H new ATOM 0 HB3 GLN A 66 -19.235 19.489 5.322 1.00 33.10 H new ATOM 0 HG2 GLN A 66 -17.812 17.503 4.779 1.00 25.25 H new ATOM 0 HG3 GLN A 66 -17.228 18.347 3.359 1.00 25.25 H new ATOM 0 HE21 GLN A 66 -15.121 18.417 4.072 1.00 52.21 H new ATOM 0 HE22 GLN A 66 -14.608 19.464 5.399 1.00 52.21 H new ATOM 242 N GLN A 67 -21.476 20.284 2.677 1.00 11.52 N ATOM 243 CA GLN A 67 -22.649 21.138 2.623 1.00 33.15 C ATOM 244 C GLN A 67 -23.849 20.378 2.090 1.00 52.24 C ATOM 245 O GLN A 67 -24.990 20.692 2.441 1.00 21.32 O ATOM 246 CB GLN A 67 -22.387 22.355 1.754 1.00 73.12 C ATOM 247 CG GLN A 67 -21.256 23.227 2.248 1.00 43.14 C ATOM 248 CD GLN A 67 -20.931 24.341 1.287 1.00 43.00 C ATOM 249 OE1 GLN A 67 -21.800 24.859 0.585 1.00 61.05 O ATOM 250 NE2 GLN A 67 -19.680 24.697 1.223 1.00 23.22 N ATOM 0 H GLN A 67 -20.824 20.423 1.905 1.00 11.52 H new ATOM 0 HA GLN A 67 -22.866 21.468 3.639 1.00 33.15 H new ATOM 0 HB2 GLN A 67 -22.162 22.024 0.740 1.00 73.12 H new ATOM 0 HB3 GLN A 67 -23.297 22.953 1.699 1.00 73.12 H new ATOM 0 HG2 GLN A 67 -21.523 23.651 3.216 1.00 43.14 H new ATOM 0 HG3 GLN A 67 -20.368 22.614 2.403 1.00 43.14 H new ATOM 0 HE21 GLN A 67 -18.990 24.244 1.821 1.00 23.22 H new ATOM 0 HE22 GLN A 67 -19.391 25.429 0.574 1.00 23.22 H new ATOM 259 N ASN A 68 -23.597 19.360 1.267 1.00 44.23 N ATOM 260 CA ASN A 68 -24.686 18.549 0.685 1.00 42.41 C ATOM 261 C ASN A 68 -25.244 17.646 1.724 1.00 73.34 C ATOM 262 O ASN A 68 -26.396 17.191 1.671 1.00 5.32 O ATOM 263 CB ASN A 68 -24.235 17.755 -0.548 1.00 21.21 C ATOM 264 CG ASN A 68 -23.928 18.640 -1.736 1.00 63.11 C ATOM 265 OD1 ASN A 68 -24.519 19.705 -1.898 1.00 41.43 O ATOM 266 ND2 ASN A 68 -22.999 18.227 -2.563 1.00 33.35 N ATOM 0 H ASN A 68 -22.660 19.073 0.985 1.00 44.23 H new ATOM 0 HA ASN A 68 -25.463 19.232 0.341 1.00 42.41 H new ATOM 0 HB2 ASN A 68 -23.348 17.173 -0.295 1.00 21.21 H new ATOM 0 HB3 ASN A 68 -25.015 17.045 -0.822 1.00 21.21 H new ATOM 0 HD21 ASN A 68 -22.747 18.795 -3.371 1.00 33.35 H new ATOM 0 HD22 ASN A 68 -22.528 17.337 -2.398 1.00 33.35 H new ATOM 273 N LEU A 69 -24.437 17.413 2.674 1.00 14.33 N ATOM 274 CA LEU A 69 -24.796 16.677 3.819 1.00 50.35 C ATOM 275 C LEU A 69 -25.367 17.647 4.834 1.00 42.43 C ATOM 276 O LEU A 69 -24.634 18.318 5.551 1.00 54.15 O ATOM 277 CB LEU A 69 -23.586 15.912 4.364 1.00 30.21 C ATOM 278 CG LEU A 69 -23.016 14.836 3.427 1.00 62.44 C ATOM 279 CD1 LEU A 69 -21.835 14.132 4.066 1.00 32.34 C ATOM 280 CD2 LEU A 69 -24.093 13.833 3.040 1.00 15.33 C ATOM 0 H LEU A 69 -23.471 17.740 2.681 1.00 14.33 H new ATOM 0 HA LEU A 69 -25.551 15.928 3.579 1.00 50.35 H new ATOM 0 HB2 LEU A 69 -22.796 16.628 4.592 1.00 30.21 H new ATOM 0 HB3 LEU A 69 -23.869 15.439 5.305 1.00 30.21 H new ATOM 0 HG LEU A 69 -22.666 15.330 2.520 1.00 62.44 H new ATOM 0 HD11 LEU A 69 -21.450 13.375 3.383 1.00 32.34 H new ATOM 0 HD12 LEU A 69 -21.052 14.859 4.282 1.00 32.34 H new ATOM 0 HD13 LEU A 69 -22.154 13.656 4.993 1.00 32.34 H new ATOM 0 HD21 LEU A 69 -23.668 13.080 2.376 1.00 15.33 H new ATOM 0 HD22 LEU A 69 -24.479 13.349 3.937 1.00 15.33 H new ATOM 0 HD23 LEU A 69 -24.905 14.350 2.529 1.00 15.33 H new ATOM 292 N LYS A 70 -26.670 17.795 4.799 1.00 11.22 N ATOM 293 CA LYS A 70 -27.380 18.670 5.703 1.00 44.41 C ATOM 294 C LYS A 70 -27.289 18.093 7.108 1.00 75.53 C ATOM 295 O LYS A 70 -27.685 16.945 7.349 1.00 34.33 O ATOM 296 CB LYS A 70 -28.834 18.844 5.237 1.00 61.32 C ATOM 297 CG LYS A 70 -28.963 19.521 3.864 1.00 32.41 C ATOM 298 CD LYS A 70 -30.402 19.501 3.360 1.00 14.21 C ATOM 299 CE LYS A 70 -30.577 20.275 2.046 1.00 12.23 C ATOM 300 NZ LYS A 70 -29.701 19.787 0.953 1.00 13.42 N1+ ATOM 0 H LYS A 70 -27.273 17.307 4.137 1.00 11.22 H new ATOM 0 HA LYS A 70 -26.930 19.663 5.709 1.00 44.41 H new ATOM 0 HB2 LYS A 70 -29.313 17.866 5.197 1.00 61.32 H new ATOM 0 HB3 LYS A 70 -29.375 19.434 5.976 1.00 61.32 H new ATOM 0 HG2 LYS A 70 -28.615 20.552 3.932 1.00 32.41 H new ATOM 0 HG3 LYS A 70 -28.319 19.014 3.146 1.00 32.41 H new ATOM 0 HD2 LYS A 70 -30.718 18.468 3.214 1.00 14.21 H new ATOM 0 HD3 LYS A 70 -31.055 19.930 4.120 1.00 14.21 H new ATOM 0 HE2 LYS A 70 -31.617 20.204 1.727 1.00 12.23 H new ATOM 0 HE3 LYS A 70 -30.369 21.330 2.224 1.00 12.23 H new ATOM 0 HZ1 LYS A 70 -29.905 20.317 0.082 1.00 13.42 H new ATOM 0 HZ2 LYS A 70 -28.705 19.926 1.218 1.00 13.42 H new ATOM 0 HZ3 LYS A 70 -29.878 18.775 0.792 1.00 13.42 H new ATOM 314 N LYS A 71 -26.710 18.863 7.989 1.00 34.45 N ATOM 315 CA LYS A 71 -26.399 18.454 9.345 1.00 34.35 C ATOM 316 C LYS A 71 -27.154 19.327 10.331 1.00 2.12 C ATOM 317 O LYS A 71 -28.240 19.835 10.007 1.00 62.31 O ATOM 318 CB LYS A 71 -24.892 18.651 9.546 1.00 54.15 C ATOM 319 CG LYS A 71 -24.045 17.887 8.552 1.00 61.42 C ATOM 320 CD LYS A 71 -22.587 18.284 8.608 1.00 3.12 C ATOM 321 CE LYS A 71 -22.363 19.766 8.294 1.00 41.43 C ATOM 322 NZ LYS A 71 -22.906 20.166 6.973 1.00 24.42 N1+ ATOM 0 H LYS A 71 -26.431 19.822 7.784 1.00 34.45 H new ATOM 0 HA LYS A 71 -26.685 17.415 9.508 1.00 34.35 H new ATOM 0 HB2 LYS A 71 -24.659 19.713 9.469 1.00 54.15 H new ATOM 0 HB3 LYS A 71 -24.624 18.338 10.555 1.00 54.15 H new ATOM 0 HG2 LYS A 71 -24.135 16.819 8.748 1.00 61.42 H new ATOM 0 HG3 LYS A 71 -24.427 18.060 7.546 1.00 61.42 H new ATOM 0 HD2 LYS A 71 -22.193 18.064 9.600 1.00 3.12 H new ATOM 0 HD3 LYS A 71 -22.023 17.678 7.899 1.00 3.12 H new ATOM 0 HE2 LYS A 71 -22.830 20.371 9.071 1.00 41.43 H new ATOM 0 HE3 LYS A 71 -21.295 19.980 8.322 1.00 41.43 H new ATOM 0 HZ1 LYS A 71 -22.567 21.119 6.733 1.00 24.42 H new ATOM 0 HZ2 LYS A 71 -22.587 19.492 6.248 1.00 24.42 H new ATOM 0 HZ3 LYS A 71 -23.945 20.167 7.011 1.00 24.42 H new ATOM 336 N GLU A 72 -26.574 19.477 11.537 1.00 23.32 N ATOM 337 CA GLU A 72 -27.092 20.335 12.617 1.00 13.32 C ATOM 338 C GLU A 72 -27.491 21.694 12.056 1.00 40.45 C ATOM 339 O GLU A 72 -28.606 22.180 12.266 1.00 64.03 O ATOM 340 CB GLU A 72 -25.975 20.593 13.643 1.00 63.22 C ATOM 341 CG GLU A 72 -25.364 19.367 14.291 1.00 12.40 C ATOM 342 CD GLU A 72 -26.310 18.637 15.197 1.00 23.15 C ATOM 343 OE1 GLU A 72 -26.709 19.207 16.226 1.00 32.43 O ATOM 344 OE2 GLU A 72 -26.614 17.461 14.932 1.00 1.43 O1- ATOM 0 H GLU A 72 -25.713 18.994 11.792 1.00 23.32 H new ATOM 0 HA GLU A 72 -27.947 19.835 13.072 1.00 13.32 H new ATOM 0 HB2 GLU A 72 -25.180 21.152 13.150 1.00 63.22 H new ATOM 0 HB3 GLU A 72 -26.374 21.233 14.430 1.00 63.22 H new ATOM 0 HG2 GLU A 72 -25.021 18.686 13.512 1.00 12.40 H new ATOM 0 HG3 GLU A 72 -24.485 19.667 14.862 1.00 12.40 H new ATOM 351 N LYS A 73 -26.566 22.284 11.336 1.00 11.51 N ATOM 352 CA LYS A 73 -26.747 23.575 10.744 1.00 25.50 C ATOM 353 C LYS A 73 -27.642 23.483 9.536 1.00 63.02 C ATOM 354 O LYS A 73 -27.279 22.871 8.528 1.00 74.25 O ATOM 355 CB LYS A 73 -25.387 24.187 10.385 1.00 14.32 C ATOM 356 CG LYS A 73 -24.464 24.502 11.582 1.00 55.33 C ATOM 357 CD LYS A 73 -24.958 25.686 12.436 1.00 72.21 C ATOM 358 CE LYS A 73 -26.208 25.378 13.251 1.00 71.51 C ATOM 359 NZ LYS A 73 -26.744 26.583 13.899 1.00 63.12 N1+ ATOM 0 H LYS A 73 -25.654 21.868 11.146 1.00 11.51 H new ATOM 0 HA LYS A 73 -27.233 24.230 11.467 1.00 25.50 H new ATOM 0 HB2 LYS A 73 -24.865 23.503 9.716 1.00 14.32 H new ATOM 0 HB3 LYS A 73 -25.558 25.108 9.828 1.00 14.32 H new ATOM 0 HG2 LYS A 73 -24.383 23.617 12.213 1.00 55.33 H new ATOM 0 HG3 LYS A 73 -23.463 24.722 11.212 1.00 55.33 H new ATOM 0 HD2 LYS A 73 -24.160 25.991 13.113 1.00 72.21 H new ATOM 0 HD3 LYS A 73 -25.162 26.534 11.782 1.00 72.21 H new ATOM 0 HE2 LYS A 73 -26.969 24.945 12.601 1.00 71.51 H new ATOM 0 HE3 LYS A 73 -25.973 24.631 14.009 1.00 71.51 H new ATOM 0 HZ1 LYS A 73 -27.594 26.335 14.445 1.00 63.12 H new ATOM 0 HZ2 LYS A 73 -26.027 26.982 14.538 1.00 63.12 H new ATOM 0 HZ3 LYS A 73 -26.991 27.286 13.174 1.00 63.12 H new ATOM 373 N GLY A 74 -28.810 24.041 9.666 1.00 43.34 N ATOM 374 CA GLY A 74 -29.755 24.037 8.604 1.00 32.22 C ATOM 375 C GLY A 74 -29.778 25.360 7.917 1.00 40.23 C ATOM 376 O GLY A 74 -29.508 26.398 8.554 1.00 43.21 O ATOM 0 H GLY A 74 -29.128 24.510 10.514 1.00 43.34 H new ATOM 0 HA2 GLY A 74 -29.503 23.254 7.889 1.00 32.22 H new ATOM 0 HA3 GLY A 74 -30.747 23.806 8.993 1.00 32.22 H new ATOM 380 N LEU A 75 -30.092 25.360 6.653 1.00 21.13 N ATOM 381 CA LEU A 75 -30.113 26.587 5.896 1.00 54.14 C ATOM 382 C LEU A 75 -31.443 27.281 6.073 1.00 71.11 C ATOM 383 O LEU A 75 -32.384 27.074 5.306 1.00 73.54 O ATOM 384 CB LEU A 75 -29.790 26.361 4.413 1.00 64.01 C ATOM 385 CG LEU A 75 -28.414 25.756 4.103 1.00 33.31 C ATOM 386 CD1 LEU A 75 -28.222 25.614 2.603 1.00 12.03 C ATOM 387 CD2 LEU A 75 -27.297 26.599 4.705 1.00 64.45 C ATOM 0 H LEU A 75 -30.338 24.525 6.121 1.00 21.13 H new ATOM 0 HA LEU A 75 -29.326 27.234 6.285 1.00 54.14 H new ATOM 0 HB2 LEU A 75 -30.554 25.708 3.992 1.00 64.01 H new ATOM 0 HB3 LEU A 75 -29.868 27.317 3.896 1.00 64.01 H new ATOM 0 HG LEU A 75 -28.371 24.765 4.556 1.00 33.31 H new ATOM 0 HD11 LEU A 75 -27.241 25.184 2.401 1.00 12.03 H new ATOM 0 HD12 LEU A 75 -28.995 24.962 2.197 1.00 12.03 H new ATOM 0 HD13 LEU A 75 -28.292 26.595 2.133 1.00 12.03 H new ATOM 0 HD21 LEU A 75 -26.333 26.147 4.470 1.00 64.45 H new ATOM 0 HD22 LEU A 75 -27.337 27.606 4.290 1.00 64.45 H new ATOM 0 HD23 LEU A 75 -27.421 26.648 5.787 1.00 64.45 H new ATOM 399 N PHE A 76 -31.543 28.027 7.140 1.00 32.44 N ATOM 400 CA PHE A 76 -32.743 28.753 7.462 1.00 41.41 C ATOM 401 C PHE A 76 -32.430 30.226 7.497 1.00 25.21 C ATOM 402 O PHE A 76 -31.879 30.735 8.491 1.00 24.32 O ATOM 403 CB PHE A 76 -33.320 28.309 8.817 1.00 5.13 C ATOM 404 CG PHE A 76 -33.625 26.838 8.914 1.00 64.44 C ATOM 405 CD1 PHE A 76 -34.648 26.275 8.169 1.00 72.14 C ATOM 406 CD2 PHE A 76 -32.895 26.024 9.764 1.00 0.34 C ATOM 407 CE1 PHE A 76 -34.932 24.929 8.266 1.00 10.41 C ATOM 408 CE2 PHE A 76 -33.174 24.677 9.866 1.00 1.50 C ATOM 409 CZ PHE A 76 -34.192 24.130 9.118 1.00 4.20 C ATOM 0 H PHE A 76 -30.789 28.149 7.816 1.00 32.44 H new ATOM 0 HA PHE A 76 -33.492 28.545 6.698 1.00 41.41 H new ATOM 0 HB2 PHE A 76 -32.612 28.573 9.603 1.00 5.13 H new ATOM 0 HB3 PHE A 76 -34.234 28.870 9.010 1.00 5.13 H new ATOM 0 HD1 PHE A 76 -35.230 26.897 7.505 1.00 72.14 H new ATOM 0 HD2 PHE A 76 -32.097 26.449 10.355 1.00 0.34 H new ATOM 0 HE1 PHE A 76 -35.730 24.500 7.678 1.00 10.41 H new ATOM 0 HE2 PHE A 76 -32.595 24.053 10.531 1.00 1.50 H new ATOM 0 HZ PHE A 76 -34.413 23.076 9.197 1.00 4.20 H new HETATM 419 N NH2 A 77 -32.714 30.906 6.426 1.00 14.43 N TER 422 NH2 A 77