USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 -178:sc= -3.16! (180deg=-3.21!) USER MOD Single : A 54 THR OG1 : rot -160:sc= -0.0583 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.724 K(o=0.72,f=-0.098) USER MOD Single : A 65 LYS NZ :NH3+ 178:sc= 0.0057 (180deg=0.00541) USER MOD Single : A 66 GLN : amide:sc= -2.27! K(o=-2.3!,f=-0.82) USER MOD Single : A 67 GLN : amide:sc= -1.6! K(o=-1.6!,f=-0.78) USER MOD Single : A 70 MET CE :methyl 140:sc= -2.04! (180deg=-4.89!) USER MOD Single : A 71 LYS NZ :NH3+ 138:sc= -1.52 (180deg=-4.01!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.768 1.278 5.375 1.00 52.33 C HETATM 2 O ACE A 52 -1.345 2.121 4.662 1.00 0.11 O HETATM 3 CH3 ACE A 52 0.345 0.425 4.825 1.00 72.30 C HETATM 0 H1 ACE A 52 1.256 0.604 5.396 1.00 72.30 H new HETATM 0 H2 ACE A 52 0.069 -0.627 4.902 1.00 72.30 H new HETATM 0 H3 ACE A 52 0.516 0.680 3.779 1.00 72.30 H new ATOM 7 N MET A 53 -1.093 1.077 6.629 1.00 31.44 N ATOM 8 CA MET A 53 -2.144 1.828 7.264 1.00 54.13 C ATOM 9 C MET A 53 -1.580 2.766 8.320 1.00 71.42 C ATOM 10 O MET A 53 -1.140 2.336 9.384 1.00 24.13 O ATOM 11 CB MET A 53 -3.204 0.887 7.850 1.00 34.55 C ATOM 12 CG MET A 53 -4.328 1.592 8.593 1.00 53.32 C ATOM 13 SD MET A 53 -5.164 2.846 7.603 1.00 10.43 S ATOM 14 CE MET A 53 -5.783 1.869 6.236 1.00 5.20 C ATOM 0 H MET A 53 -0.639 0.392 7.233 1.00 31.44 H new ATOM 0 HA MET A 53 -2.631 2.445 6.509 1.00 54.13 H new ATOM 0 HB2 MET A 53 -3.634 0.296 7.042 1.00 34.55 H new ATOM 0 HB3 MET A 53 -2.716 0.189 8.531 1.00 34.55 H new ATOM 0 HG2 MET A 53 -5.058 0.852 8.920 1.00 53.32 H new ATOM 0 HG3 MET A 53 -3.923 2.059 9.491 1.00 53.32 H new ATOM 0 HE1 MET A 53 -6.292 2.520 5.525 1.00 5.20 H new ATOM 0 HE2 MET A 53 -4.951 1.369 5.740 1.00 5.20 H new ATOM 0 HE3 MET A 53 -6.484 1.123 6.610 1.00 5.20 H new ATOM 24 N THR A 54 -1.561 4.025 7.997 1.00 23.11 N ATOM 25 CA THR A 54 -1.088 5.072 8.874 1.00 2.52 C ATOM 26 C THR A 54 -2.260 5.986 9.189 1.00 65.11 C ATOM 27 O THR A 54 -3.368 5.725 8.722 1.00 73.31 O ATOM 28 CB THR A 54 -0.035 5.897 8.131 1.00 61.22 C ATOM 29 OG1 THR A 54 -0.598 6.313 6.865 1.00 30.12 O ATOM 30 CG2 THR A 54 1.243 5.099 7.904 1.00 41.40 C ATOM 0 H THR A 54 -1.882 4.369 7.092 1.00 23.11 H new ATOM 0 HA THR A 54 -0.666 4.644 9.783 1.00 2.52 H new ATOM 0 HB THR A 54 0.232 6.765 8.734 1.00 61.22 H new ATOM 0 HG1 THR A 54 0.125 6.556 6.250 1.00 30.12 H new ATOM 0 HG21 THR A 54 1.968 5.716 7.374 1.00 41.40 H new ATOM 0 HG22 THR A 54 1.658 4.796 8.865 1.00 41.40 H new ATOM 0 HG23 THR A 54 1.018 4.213 7.310 1.00 41.40 H new ATOM 38 N ARG A 55 -2.031 7.063 9.944 1.00 71.23 N ATOM 39 CA ARG A 55 -3.075 8.055 10.181 1.00 41.33 C ATOM 40 C ARG A 55 -3.437 8.741 8.861 1.00 35.03 C ATOM 41 O ARG A 55 -4.586 9.109 8.640 1.00 10.03 O ATOM 42 CB ARG A 55 -2.650 9.090 11.243 1.00 51.44 C ATOM 43 CG ARG A 55 -3.664 10.222 11.446 1.00 74.51 C ATOM 44 CD ARG A 55 -3.254 11.162 12.561 1.00 50.03 C ATOM 45 NE ARG A 55 -3.369 10.536 13.887 1.00 13.13 N ATOM 46 CZ ARG A 55 -2.425 10.547 14.838 1.00 45.02 C ATOM 47 NH1 ARG A 55 -1.226 11.079 14.603 1.00 2.22 N1+ ATOM 48 NH2 ARG A 55 -2.692 10.011 16.020 1.00 22.12 N ATOM 0 H ARG A 55 -1.140 7.267 10.397 1.00 71.23 H new ATOM 0 HA ARG A 55 -3.954 7.543 10.573 1.00 41.33 H new ATOM 0 HB2 ARG A 55 -2.495 8.579 12.193 1.00 51.44 H new ATOM 0 HB3 ARG A 55 -1.692 9.521 10.953 1.00 51.44 H new ATOM 0 HG2 ARG A 55 -3.769 10.785 10.518 1.00 74.51 H new ATOM 0 HG3 ARG A 55 -4.641 9.796 11.673 1.00 74.51 H new ATOM 0 HD2 ARG A 55 -2.225 11.485 12.402 1.00 50.03 H new ATOM 0 HD3 ARG A 55 -3.877 12.056 12.528 1.00 50.03 H new ATOM 0 HE ARG A 55 -4.241 10.052 14.101 1.00 13.13 H new ATOM 0 HH11 ARG A 55 -1.018 11.484 13.690 1.00 2.22 H new ATOM 0 HH12 ARG A 55 -0.516 11.081 15.336 1.00 2.22 H new ATOM 0 HH21 ARG A 55 -3.607 9.597 16.197 1.00 22.12 H new ATOM 0 HH22 ARG A 55 -1.982 10.013 16.753 1.00 22.12 H new ATOM 62 N SER A 56 -2.446 8.870 7.980 1.00 61.40 N ATOM 63 CA SER A 56 -2.653 9.419 6.657 1.00 0.54 C ATOM 64 C SER A 56 -3.686 8.588 5.912 1.00 53.40 C ATOM 65 O SER A 56 -4.706 9.111 5.470 1.00 25.32 O ATOM 66 CB SER A 56 -1.342 9.426 5.885 1.00 42.12 C ATOM 67 OG SER A 56 -0.356 10.165 6.579 1.00 60.33 O ATOM 0 H SER A 56 -1.482 8.595 8.170 1.00 61.40 H new ATOM 0 HA SER A 56 -3.015 10.443 6.749 1.00 0.54 H new ATOM 0 HB2 SER A 56 -0.998 8.403 5.735 1.00 42.12 H new ATOM 0 HB3 SER A 56 -1.499 9.858 4.897 1.00 42.12 H new ATOM 0 HG SER A 56 0.480 10.156 6.067 1.00 60.33 H new ATOM 73 N ALA A 57 -3.439 7.290 5.838 1.00 3.33 N ATOM 74 CA ALA A 57 -4.343 6.369 5.174 1.00 73.11 C ATOM 75 C ALA A 57 -5.690 6.348 5.885 1.00 34.20 C ATOM 76 O ALA A 57 -6.740 6.476 5.258 1.00 11.31 O ATOM 77 CB ALA A 57 -3.732 4.979 5.146 1.00 72.15 C ATOM 0 H ALA A 57 -2.610 6.848 6.235 1.00 3.33 H new ATOM 0 HA ALA A 57 -4.503 6.702 4.149 1.00 73.11 H new ATOM 0 HB1 ALA A 57 -4.415 4.291 4.647 1.00 72.15 H new ATOM 0 HB2 ALA A 57 -2.786 5.008 4.605 1.00 72.15 H new ATOM 0 HB3 ALA A 57 -3.556 4.638 6.166 1.00 72.15 H new ATOM 83 N PHE A 58 -5.622 6.269 7.203 1.00 70.45 N ATOM 84 CA PHE A 58 -6.779 6.213 8.090 1.00 64.33 C ATOM 85 C PHE A 58 -7.733 7.368 7.867 1.00 42.34 C ATOM 86 O PHE A 58 -8.928 7.164 7.776 1.00 23.52 O ATOM 87 CB PHE A 58 -6.302 6.167 9.551 1.00 75.44 C ATOM 88 CG PHE A 58 -7.365 6.336 10.605 1.00 40.14 C ATOM 89 CD1 PHE A 58 -8.053 5.246 11.108 1.00 25.23 C ATOM 90 CD2 PHE A 58 -7.663 7.598 11.097 1.00 22.52 C ATOM 91 CE1 PHE A 58 -9.020 5.415 12.078 1.00 73.02 C ATOM 92 CE2 PHE A 58 -8.622 7.774 12.060 1.00 62.14 C ATOM 93 CZ PHE A 58 -9.305 6.683 12.554 1.00 32.20 C ATOM 0 H PHE A 58 -4.734 6.241 7.704 1.00 70.45 H new ATOM 0 HA PHE A 58 -7.336 5.305 7.860 1.00 64.33 H new ATOM 0 HB2 PHE A 58 -5.803 5.213 9.718 1.00 75.44 H new ATOM 0 HB3 PHE A 58 -5.554 6.947 9.691 1.00 75.44 H new ATOM 0 HD1 PHE A 58 -7.832 4.256 10.739 1.00 25.23 H new ATOM 0 HD2 PHE A 58 -7.130 8.456 10.715 1.00 22.52 H new ATOM 0 HE1 PHE A 58 -9.553 4.559 12.465 1.00 73.02 H new ATOM 0 HE2 PHE A 58 -8.842 8.764 12.431 1.00 62.14 H new ATOM 0 HZ PHE A 58 -10.062 6.818 13.312 1.00 32.20 H new ATOM 103 N ALA A 59 -7.201 8.561 7.740 1.00 61.01 N ATOM 104 CA ALA A 59 -8.017 9.757 7.585 1.00 1.41 C ATOM 105 C ALA A 59 -8.824 9.727 6.284 1.00 74.41 C ATOM 106 O ALA A 59 -9.874 10.368 6.172 1.00 44.32 O ATOM 107 CB ALA A 59 -7.146 10.999 7.642 1.00 60.32 C ATOM 0 H ALA A 59 -6.196 8.737 7.740 1.00 61.01 H new ATOM 0 HA ALA A 59 -8.728 9.784 8.411 1.00 1.41 H new ATOM 0 HB1 ALA A 59 -7.769 11.886 7.525 1.00 60.32 H new ATOM 0 HB2 ALA A 59 -6.633 11.040 8.603 1.00 60.32 H new ATOM 0 HB3 ALA A 59 -6.410 10.964 6.839 1.00 60.32 H new ATOM 113 N ASN A 60 -8.352 8.954 5.324 1.00 51.22 N ATOM 114 CA ASN A 60 -9.004 8.853 4.027 1.00 14.10 C ATOM 115 C ASN A 60 -10.048 7.743 4.014 1.00 65.44 C ATOM 116 O ASN A 60 -10.853 7.654 3.082 1.00 30.34 O ATOM 117 CB ASN A 60 -7.989 8.626 2.881 1.00 0.44 C ATOM 118 CG ASN A 60 -7.100 9.827 2.585 1.00 23.44 C ATOM 119 OD1 ASN A 60 -7.443 10.695 1.775 1.00 5.45 O ATOM 120 ND2 ASN A 60 -5.960 9.889 3.209 1.00 31.22 N ATOM 0 H ASN A 60 -7.513 8.382 5.417 1.00 51.22 H new ATOM 0 HA ASN A 60 -9.501 9.808 3.858 1.00 14.10 H new ATOM 0 HB2 ASN A 60 -7.357 7.775 3.134 1.00 0.44 H new ATOM 0 HB3 ASN A 60 -8.534 8.360 1.975 1.00 0.44 H new ATOM 0 HD21 ASN A 60 -5.325 10.668 3.034 1.00 31.22 H new ATOM 0 HD22 ASN A 60 -5.702 9.159 3.873 1.00 31.22 H new ATOM 127 N LEU A 61 -10.040 6.901 5.025 1.00 51.31 N ATOM 128 CA LEU A 61 -10.973 5.788 5.105 1.00 45.13 C ATOM 129 C LEU A 61 -12.407 6.245 5.394 1.00 44.24 C ATOM 130 O LEU A 61 -12.627 7.348 5.930 1.00 60.23 O ATOM 131 CB LEU A 61 -10.513 4.831 6.172 1.00 74.42 C ATOM 132 CG LEU A 61 -9.094 4.327 6.020 1.00 5.03 C ATOM 133 CD1 LEU A 61 -8.783 3.388 7.122 1.00 65.43 C ATOM 134 CD2 LEU A 61 -8.875 3.664 4.674 1.00 33.53 C ATOM 0 H LEU A 61 -9.393 6.964 5.811 1.00 51.31 H new ATOM 0 HA LEU A 61 -10.986 5.295 4.133 1.00 45.13 H new ATOM 0 HB2 LEU A 61 -10.605 5.321 7.141 1.00 74.42 H new ATOM 0 HB3 LEU A 61 -11.186 3.974 6.183 1.00 74.42 H new ATOM 0 HG LEU A 61 -8.419 5.182 6.070 1.00 5.03 H new ATOM 0 HD11 LEU A 61 -7.761 3.025 7.013 1.00 65.43 H new ATOM 0 HD12 LEU A 61 -8.885 3.902 8.078 1.00 65.43 H new ATOM 0 HD13 LEU A 61 -9.473 2.545 7.088 1.00 65.43 H new ATOM 0 HD21 LEU A 61 -7.845 3.316 4.603 1.00 33.53 H new ATOM 0 HD22 LEU A 61 -9.552 2.816 4.571 1.00 33.53 H new ATOM 0 HD23 LEU A 61 -9.070 4.383 3.878 1.00 33.53 H new ATOM 146 N PRO A 62 -13.408 5.423 4.989 1.00 4.15 N ATOM 147 CA PRO A 62 -14.830 5.691 5.258 1.00 0.44 C ATOM 148 C PRO A 62 -15.128 5.708 6.756 1.00 24.41 C ATOM 149 O PRO A 62 -14.353 5.159 7.556 1.00 20.13 O ATOM 150 CB PRO A 62 -15.562 4.530 4.580 1.00 0.22 C ATOM 151 CG PRO A 62 -14.528 3.490 4.344 1.00 70.23 C ATOM 152 CD PRO A 62 -13.221 4.196 4.210 1.00 15.42 C ATOM 0 HA PRO A 62 -15.138 6.668 4.885 1.00 0.44 H new ATOM 0 HB2 PRO A 62 -16.364 4.149 5.213 1.00 0.22 H new ATOM 0 HB3 PRO A 62 -16.019 4.848 3.643 1.00 0.22 H new ATOM 0 HG2 PRO A 62 -14.500 2.780 5.171 1.00 70.23 H new ATOM 0 HG3 PRO A 62 -14.753 2.921 3.442 1.00 70.23 H new ATOM 0 HD2 PRO A 62 -12.399 3.595 4.600 1.00 15.42 H new ATOM 0 HD3 PRO A 62 -12.989 4.415 3.168 1.00 15.42 H new ATOM 160 N LEU A 63 -16.261 6.286 7.129 1.00 54.31 N ATOM 161 CA LEU A 63 -16.618 6.478 8.536 1.00 62.30 C ATOM 162 C LEU A 63 -16.688 5.167 9.299 1.00 2.44 C ATOM 163 O LEU A 63 -16.185 5.068 10.424 1.00 23.41 O ATOM 164 CB LEU A 63 -17.943 7.209 8.661 1.00 35.23 C ATOM 165 CG LEU A 63 -18.345 7.609 10.083 1.00 40.24 C ATOM 166 CD1 LEU A 63 -17.306 8.540 10.687 1.00 61.10 C ATOM 167 CD2 LEU A 63 -19.716 8.258 10.087 1.00 61.44 C ATOM 0 H LEU A 63 -16.959 6.635 6.472 1.00 54.31 H new ATOM 0 HA LEU A 63 -15.825 7.081 8.978 1.00 62.30 H new ATOM 0 HB2 LEU A 63 -17.900 8.109 8.048 1.00 35.23 H new ATOM 0 HB3 LEU A 63 -18.727 6.577 8.245 1.00 35.23 H new ATOM 0 HG LEU A 63 -18.394 6.708 10.695 1.00 40.24 H new ATOM 0 HD11 LEU A 63 -17.607 8.815 11.698 1.00 61.10 H new ATOM 0 HD12 LEU A 63 -16.341 8.035 10.721 1.00 61.10 H new ATOM 0 HD13 LEU A 63 -17.224 9.439 10.076 1.00 61.10 H new ATOM 0 HD21 LEU A 63 -19.984 8.535 11.106 1.00 61.44 H new ATOM 0 HD22 LEU A 63 -19.698 9.150 9.461 1.00 61.44 H new ATOM 0 HD23 LEU A 63 -20.452 7.556 9.696 1.00 61.44 H new ATOM 179 N TRP A 64 -17.302 4.167 8.696 1.00 12.42 N ATOM 180 CA TRP A 64 -17.412 2.857 9.319 1.00 74.01 C ATOM 181 C TRP A 64 -16.026 2.279 9.599 1.00 70.33 C ATOM 182 O TRP A 64 -15.818 1.617 10.615 1.00 21.44 O ATOM 183 CB TRP A 64 -18.250 1.876 8.463 1.00 43.03 C ATOM 184 CG TRP A 64 -17.608 1.446 7.168 1.00 12.05 C ATOM 185 CD1 TRP A 64 -17.783 1.994 5.939 1.00 54.51 C ATOM 186 CD2 TRP A 64 -16.680 0.363 6.993 1.00 74.42 C ATOM 187 NE1 TRP A 64 -17.020 1.320 5.019 1.00 2.05 N ATOM 188 CE2 TRP A 64 -16.343 0.316 5.642 1.00 2.44 C ATOM 189 CE3 TRP A 64 -16.102 -0.565 7.863 1.00 70.32 C ATOM 190 CZ2 TRP A 64 -15.461 -0.624 5.127 1.00 62.24 C ATOM 191 CZ3 TRP A 64 -15.224 -1.491 7.357 1.00 75.21 C ATOM 192 CH2 TRP A 64 -14.911 -1.518 5.998 1.00 31.31 C ATOM 0 H TRP A 64 -17.734 4.234 7.774 1.00 12.42 H new ATOM 0 HA TRP A 64 -17.936 2.989 10.266 1.00 74.01 H new ATOM 0 HB2 TRP A 64 -18.460 0.988 9.058 1.00 43.03 H new ATOM 0 HB3 TRP A 64 -19.209 2.343 8.237 1.00 43.03 H new ATOM 0 HD1 TRP A 64 -18.426 2.834 5.718 1.00 54.51 H new ATOM 0 HE1 TRP A 64 -16.968 1.537 4.024 1.00 2.05 H new ATOM 0 HE3 TRP A 64 -16.342 -0.554 8.916 1.00 70.32 H new ATOM 0 HZ2 TRP A 64 -15.219 -0.647 4.075 1.00 62.24 H new ATOM 0 HZ3 TRP A 64 -14.768 -2.210 8.022 1.00 75.21 H new ATOM 0 HH2 TRP A 64 -14.220 -2.261 5.628 1.00 31.31 H new ATOM 203 N LYS A 65 -15.069 2.586 8.718 1.00 64.32 N ATOM 204 CA LYS A 65 -13.714 2.086 8.855 1.00 3.25 C ATOM 205 C LYS A 65 -13.025 2.731 10.011 1.00 41.54 C ATOM 206 O LYS A 65 -12.224 2.115 10.676 1.00 31.23 O ATOM 207 CB LYS A 65 -12.871 2.270 7.593 1.00 64.02 C ATOM 208 CG LYS A 65 -12.775 1.052 6.715 1.00 11.53 C ATOM 209 CD LYS A 65 -11.399 0.990 6.085 1.00 72.13 C ATOM 210 CE LYS A 65 -11.112 -0.343 5.423 1.00 0.20 C ATOM 211 NZ LYS A 65 -11.852 -0.539 4.150 1.00 44.30 N1+ ATOM 0 H LYS A 65 -15.217 3.181 7.903 1.00 64.32 H new ATOM 0 HA LYS A 65 -13.809 1.014 9.029 1.00 3.25 H new ATOM 0 HB2 LYS A 65 -13.290 3.089 7.009 1.00 64.02 H new ATOM 0 HB3 LYS A 65 -11.865 2.570 7.886 1.00 64.02 H new ATOM 0 HG2 LYS A 65 -12.959 0.152 7.302 1.00 11.53 H new ATOM 0 HG3 LYS A 65 -13.540 1.088 5.940 1.00 11.53 H new ATOM 0 HD2 LYS A 65 -11.308 1.785 5.344 1.00 72.13 H new ATOM 0 HD3 LYS A 65 -10.646 1.179 6.850 1.00 72.13 H new ATOM 0 HE2 LYS A 65 -10.042 -0.421 5.229 1.00 0.20 H new ATOM 0 HE3 LYS A 65 -11.371 -1.146 6.113 1.00 0.20 H new ATOM 0 HZ1 LYS A 65 -11.586 -1.453 3.731 1.00 44.30 H new ATOM 0 HZ2 LYS A 65 -12.875 -0.528 4.338 1.00 44.30 H new ATOM 0 HZ3 LYS A 65 -11.613 0.227 3.488 1.00 44.30 H new ATOM 225 N GLN A 66 -13.360 3.969 10.257 1.00 74.03 N ATOM 226 CA GLN A 66 -12.787 4.719 11.358 1.00 62.43 C ATOM 227 C GLN A 66 -13.179 4.063 12.650 1.00 3.43 C ATOM 228 O GLN A 66 -12.347 3.793 13.502 1.00 50.44 O ATOM 229 CB GLN A 66 -13.285 6.160 11.311 1.00 71.02 C ATOM 230 CG GLN A 66 -13.028 6.801 9.971 1.00 61.25 C ATOM 231 CD GLN A 66 -11.561 7.009 9.692 1.00 5.25 C ATOM 232 OE1 GLN A 66 -11.032 8.080 9.936 1.00 65.43 O ATOM 233 NE2 GLN A 66 -10.865 5.965 9.333 1.00 32.21 N ATOM 0 H GLN A 66 -14.038 4.492 9.703 1.00 74.03 H new ATOM 0 HA GLN A 66 -11.700 4.729 11.280 1.00 62.43 H new ATOM 0 HB2 GLN A 66 -14.354 6.182 11.525 1.00 71.02 H new ATOM 0 HB3 GLN A 66 -12.792 6.740 12.091 1.00 71.02 H new ATOM 0 HG2 GLN A 66 -13.457 6.177 9.187 1.00 61.25 H new ATOM 0 HG3 GLN A 66 -13.540 7.762 9.929 1.00 61.25 H new ATOM 0 HE21 GLN A 66 -11.335 5.082 9.135 1.00 32.21 H new ATOM 0 HE22 GLN A 66 -9.851 6.032 9.250 1.00 32.21 H new ATOM 242 N GLN A 67 -14.432 3.707 12.729 1.00 3.31 N ATOM 243 CA GLN A 67 -14.974 3.103 13.916 1.00 0.20 C ATOM 244 C GLN A 67 -14.465 1.687 14.070 1.00 64.51 C ATOM 245 O GLN A 67 -14.199 1.234 15.178 1.00 24.42 O ATOM 246 CB GLN A 67 -16.467 3.071 13.843 1.00 40.20 C ATOM 247 CG GLN A 67 -17.099 4.402 13.492 1.00 22.33 C ATOM 248 CD GLN A 67 -18.600 4.339 13.509 1.00 41.42 C ATOM 249 OE1 GLN A 67 -19.197 3.588 14.288 1.00 63.03 O ATOM 250 NE2 GLN A 67 -19.221 5.091 12.656 1.00 5.34 N ATOM 0 H GLN A 67 -15.106 3.827 11.973 1.00 3.31 H new ATOM 0 HA GLN A 67 -14.658 3.699 14.772 1.00 0.20 H new ATOM 0 HB2 GLN A 67 -16.768 2.332 13.101 1.00 40.20 H new ATOM 0 HB3 GLN A 67 -16.860 2.737 14.803 1.00 40.20 H new ATOM 0 HG2 GLN A 67 -16.761 5.160 14.198 1.00 22.33 H new ATOM 0 HG3 GLN A 67 -16.761 4.713 12.504 1.00 22.33 H new ATOM 0 HE21 GLN A 67 -18.691 5.697 12.030 1.00 5.34 H new ATOM 0 HE22 GLN A 67 -20.240 5.077 12.611 1.00 5.34 H new ATOM 259 N ALA A 68 -14.328 1.000 12.955 1.00 34.11 N ATOM 260 CA ALA A 68 -13.862 -0.373 12.938 1.00 72.15 C ATOM 261 C ALA A 68 -12.401 -0.460 13.340 1.00 73.21 C ATOM 262 O ALA A 68 -12.000 -1.355 14.091 1.00 71.32 O ATOM 263 CB ALA A 68 -14.069 -0.971 11.559 1.00 23.24 C ATOM 0 H ALA A 68 -14.537 1.379 12.031 1.00 34.11 H new ATOM 0 HA ALA A 68 -14.442 -0.942 13.664 1.00 72.15 H new ATOM 0 HB1 ALA A 68 -13.717 -2.003 11.553 1.00 23.24 H new ATOM 0 HB2 ALA A 68 -15.129 -0.948 11.308 1.00 23.24 H new ATOM 0 HB3 ALA A 68 -13.510 -0.392 10.824 1.00 23.24 H new ATOM 269 N LEU A 69 -11.625 0.500 12.899 1.00 55.40 N ATOM 270 CA LEU A 69 -10.206 0.493 13.160 1.00 63.41 C ATOM 271 C LEU A 69 -9.909 0.991 14.538 1.00 33.35 C ATOM 272 O LEU A 69 -9.116 0.389 15.272 1.00 4.13 O ATOM 273 CB LEU A 69 -9.435 1.290 12.123 1.00 23.21 C ATOM 274 CG LEU A 69 -9.376 0.691 10.722 1.00 62.43 C ATOM 275 CD1 LEU A 69 -8.562 1.585 9.852 1.00 72.21 C ATOM 276 CD2 LEU A 69 -8.765 -0.699 10.767 1.00 61.23 C ATOM 0 H LEU A 69 -11.953 1.299 12.356 1.00 55.40 H new ATOM 0 HA LEU A 69 -9.874 -0.543 13.091 1.00 63.41 H new ATOM 0 HB2 LEU A 69 -9.880 2.282 12.053 1.00 23.21 H new ATOM 0 HB3 LEU A 69 -8.415 1.423 12.482 1.00 23.21 H new ATOM 0 HG LEU A 69 -10.385 0.605 10.318 1.00 62.43 H new ATOM 0 HD11 LEU A 69 -8.512 1.167 8.846 1.00 72.21 H new ATOM 0 HD12 LEU A 69 -9.023 2.572 9.812 1.00 72.21 H new ATOM 0 HD13 LEU A 69 -7.555 1.671 10.260 1.00 72.21 H new ATOM 0 HD21 LEU A 69 -8.730 -1.114 9.760 1.00 61.23 H new ATOM 0 HD22 LEU A 69 -7.754 -0.639 11.171 1.00 61.23 H new ATOM 0 HD23 LEU A 69 -9.372 -1.343 11.403 1.00 61.23 H new ATOM 288 N MET A 70 -10.537 2.074 14.918 1.00 64.13 N ATOM 289 CA MET A 70 -10.364 2.587 16.266 1.00 32.15 C ATOM 290 C MET A 70 -10.899 1.605 17.299 1.00 1.33 C ATOM 291 O MET A 70 -10.450 1.591 18.442 1.00 13.15 O ATOM 292 CB MET A 70 -10.995 3.950 16.409 1.00 45.31 C ATOM 293 CG MET A 70 -10.413 5.010 15.480 1.00 70.33 C ATOM 294 SD MET A 70 -8.767 5.648 15.934 1.00 61.15 S ATOM 295 CE MET A 70 -7.684 4.263 15.560 1.00 71.35 C ATOM 0 H MET A 70 -11.167 2.617 14.327 1.00 64.13 H new ATOM 0 HA MET A 70 -9.296 2.701 16.452 1.00 32.15 H new ATOM 0 HB2 MET A 70 -12.065 3.864 16.219 1.00 45.31 H new ATOM 0 HB3 MET A 70 -10.880 4.284 17.440 1.00 45.31 H new ATOM 0 HG2 MET A 70 -10.355 4.592 14.475 1.00 70.33 H new ATOM 0 HG3 MET A 70 -11.108 5.849 15.437 1.00 70.33 H new ATOM 0 HE1 MET A 70 -6.763 4.633 15.109 1.00 71.35 H new ATOM 0 HE2 MET A 70 -7.448 3.727 16.479 1.00 71.35 H new ATOM 0 HE3 MET A 70 -8.183 3.588 14.865 1.00 71.35 H new ATOM 305 N LYS A 71 -11.851 0.772 16.895 1.00 24.34 N ATOM 306 CA LYS A 71 -12.348 -0.289 17.750 1.00 62.33 C ATOM 307 C LYS A 71 -11.234 -1.294 18.061 1.00 24.33 C ATOM 308 O LYS A 71 -11.095 -1.720 19.203 1.00 11.35 O ATOM 309 CB LYS A 71 -13.553 -0.981 17.110 1.00 60.52 C ATOM 310 CG LYS A 71 -14.147 -2.106 17.933 1.00 2.35 C ATOM 311 CD LYS A 71 -15.436 -2.669 17.333 1.00 64.35 C ATOM 312 CE LYS A 71 -16.632 -1.703 17.437 1.00 5.43 C ATOM 313 NZ LYS A 71 -16.571 -0.565 16.486 1.00 4.15 N1+ ATOM 0 H LYS A 71 -12.293 0.815 15.977 1.00 24.34 H new ATOM 0 HA LYS A 71 -12.678 0.151 18.691 1.00 62.33 H new ATOM 0 HB2 LYS A 71 -14.327 -0.236 16.925 1.00 60.52 H new ATOM 0 HB3 LYS A 71 -13.254 -1.377 16.140 1.00 60.52 H new ATOM 0 HG2 LYS A 71 -13.415 -2.908 18.024 1.00 2.35 H new ATOM 0 HG3 LYS A 71 -14.350 -1.744 18.941 1.00 2.35 H new ATOM 0 HD2 LYS A 71 -15.264 -2.911 16.284 1.00 64.35 H new ATOM 0 HD3 LYS A 71 -15.687 -3.601 17.839 1.00 64.35 H new ATOM 0 HE2 LYS A 71 -17.553 -2.260 17.263 1.00 5.43 H new ATOM 0 HE3 LYS A 71 -16.683 -1.312 18.453 1.00 5.43 H new ATOM 0 HZ1 LYS A 71 -17.514 -0.402 16.079 1.00 4.15 H new ATOM 0 HZ2 LYS A 71 -16.258 0.290 16.988 1.00 4.15 H new ATOM 0 HZ3 LYS A 71 -15.898 -0.785 15.724 1.00 4.15 H new ATOM 327 N GLU A 72 -10.407 -1.617 17.051 1.00 2.01 N ATOM 328 CA GLU A 72 -9.282 -2.560 17.230 1.00 73.11 C ATOM 329 C GLU A 72 -8.298 -2.010 18.254 1.00 42.51 C ATOM 330 O GLU A 72 -7.828 -2.722 19.143 1.00 11.53 O ATOM 331 CB GLU A 72 -8.500 -2.776 15.931 1.00 24.25 C ATOM 332 CG GLU A 72 -9.293 -3.234 14.727 1.00 64.04 C ATOM 333 CD GLU A 72 -8.382 -3.494 13.546 1.00 3.31 C ATOM 334 OE1 GLU A 72 -7.450 -2.690 13.312 1.00 24.20 O ATOM 335 OE2 GLU A 72 -8.573 -4.506 12.840 1.00 2.13 O1- ATOM 0 H GLU A 72 -10.493 -1.243 16.106 1.00 2.01 H new ATOM 0 HA GLU A 72 -9.718 -3.504 17.557 1.00 73.11 H new ATOM 0 HB2 GLU A 72 -8.002 -1.841 15.674 1.00 24.25 H new ATOM 0 HB3 GLU A 72 -7.718 -3.511 16.123 1.00 24.25 H new ATOM 0 HG2 GLU A 72 -9.844 -4.142 14.973 1.00 64.04 H new ATOM 0 HG3 GLU A 72 -10.030 -2.476 14.463 1.00 64.04 H new ATOM 342 N LYS A 73 -8.014 -0.721 18.133 1.00 42.04 N ATOM 343 CA LYS A 73 -7.047 -0.067 18.992 1.00 21.32 C ATOM 344 C LYS A 73 -7.610 0.134 20.399 1.00 12.14 C ATOM 345 O LYS A 73 -6.862 0.325 21.359 1.00 31.32 O ATOM 346 CB LYS A 73 -6.568 1.260 18.388 1.00 54.23 C ATOM 347 CG LYS A 73 -5.782 1.144 17.070 1.00 23.32 C ATOM 348 CD LYS A 73 -4.530 0.280 17.227 1.00 1.20 C ATOM 349 CE LYS A 73 -3.587 0.381 16.015 1.00 60.30 C ATOM 350 NZ LYS A 73 -4.213 -0.036 14.743 1.00 54.05 N1+ ATOM 0 H LYS A 73 -8.445 -0.107 17.442 1.00 42.04 H new ATOM 0 HA LYS A 73 -6.179 -0.721 19.071 1.00 21.32 H new ATOM 0 HB2 LYS A 73 -7.437 1.896 18.218 1.00 54.23 H new ATOM 0 HB3 LYS A 73 -5.941 1.767 19.121 1.00 54.23 H new ATOM 0 HG2 LYS A 73 -6.424 0.716 16.301 1.00 23.32 H new ATOM 0 HG3 LYS A 73 -5.496 2.139 16.729 1.00 23.32 H new ATOM 0 HD2 LYS A 73 -3.994 0.583 18.126 1.00 1.20 H new ATOM 0 HD3 LYS A 73 -4.826 -0.760 17.367 1.00 1.20 H new ATOM 0 HE2 LYS A 73 -3.240 1.410 15.920 1.00 60.30 H new ATOM 0 HE3 LYS A 73 -2.707 -0.236 16.197 1.00 60.30 H new ATOM 0 HZ1 LYS A 73 -3.524 0.057 13.970 1.00 54.05 H new ATOM 0 HZ2 LYS A 73 -4.520 -1.027 14.816 1.00 54.05 H new ATOM 0 HZ3 LYS A 73 -5.036 0.568 14.547 1.00 54.05 H new ATOM 364 N GLY A 74 -8.921 0.079 20.512 1.00 70.32 N ATOM 365 CA GLY A 74 -9.555 0.150 21.805 1.00 31.01 C ATOM 366 C GLY A 74 -10.200 1.488 22.109 1.00 41.24 C ATOM 367 O GLY A 74 -10.459 1.809 23.268 1.00 50.31 O ATOM 0 H GLY A 74 -9.563 -0.014 19.725 1.00 70.32 H new ATOM 0 HA2 GLY A 74 -10.314 -0.629 21.868 1.00 31.01 H new ATOM 0 HA3 GLY A 74 -8.813 -0.066 22.573 1.00 31.01 H new ATOM 371 N LEU A 75 -10.450 2.274 21.090 1.00 75.52 N ATOM 372 CA LEU A 75 -11.110 3.561 21.274 1.00 3.42 C ATOM 373 C LEU A 75 -12.610 3.379 21.295 1.00 71.54 C ATOM 374 O LEU A 75 -13.327 4.077 22.002 1.00 41.44 O ATOM 375 CB LEU A 75 -10.716 4.579 20.200 1.00 44.03 C ATOM 376 CG LEU A 75 -9.274 5.101 20.234 1.00 62.41 C ATOM 377 CD1 LEU A 75 -8.266 4.061 19.786 1.00 21.41 C ATOM 378 CD2 LEU A 75 -9.165 6.346 19.410 1.00 60.05 C ATOM 0 H LEU A 75 -10.210 2.053 20.123 1.00 75.52 H new ATOM 0 HA LEU A 75 -10.777 3.960 22.232 1.00 3.42 H new ATOM 0 HB2 LEU A 75 -10.890 4.127 19.224 1.00 44.03 H new ATOM 0 HB3 LEU A 75 -11.388 5.433 20.280 1.00 44.03 H new ATOM 0 HG LEU A 75 -9.032 5.333 21.271 1.00 62.41 H new ATOM 0 HD11 LEU A 75 -7.263 4.484 19.830 1.00 21.41 H new ATOM 0 HD12 LEU A 75 -8.323 3.193 20.443 1.00 21.41 H new ATOM 0 HD13 LEU A 75 -8.487 3.757 18.763 1.00 21.41 H new ATOM 0 HD21 LEU A 75 -8.139 6.712 19.438 1.00 60.05 H new ATOM 0 HD22 LEU A 75 -9.444 6.126 18.380 1.00 60.05 H new ATOM 0 HD23 LEU A 75 -9.833 7.108 19.812 1.00 60.05 H new ATOM 390 N PHE A 76 -13.073 2.453 20.504 1.00 2.15 N ATOM 391 CA PHE A 76 -14.476 2.083 20.483 1.00 41.03 C ATOM 392 C PHE A 76 -14.644 0.729 21.121 1.00 31.41 C ATOM 393 O PHE A 76 -14.246 -0.286 20.548 1.00 31.21 O ATOM 394 CB PHE A 76 -15.059 2.078 19.063 1.00 1.22 C ATOM 395 CG PHE A 76 -15.206 3.437 18.449 1.00 5.02 C ATOM 396 CD1 PHE A 76 -16.280 4.244 18.785 1.00 31.41 C ATOM 397 CD2 PHE A 76 -14.288 3.902 17.532 1.00 53.51 C ATOM 398 CE1 PHE A 76 -16.431 5.491 18.219 1.00 41.54 C ATOM 399 CE2 PHE A 76 -14.432 5.148 16.961 1.00 51.41 C ATOM 400 CZ PHE A 76 -15.505 5.944 17.305 1.00 63.51 C ATOM 0 H PHE A 76 -12.493 1.927 19.850 1.00 2.15 H new ATOM 0 HA PHE A 76 -15.028 2.834 21.048 1.00 41.03 H new ATOM 0 HB2 PHE A 76 -14.419 1.471 18.423 1.00 1.22 H new ATOM 0 HB3 PHE A 76 -16.036 1.596 19.086 1.00 1.22 H new ATOM 0 HD1 PHE A 76 -17.009 3.891 19.500 1.00 31.41 H new ATOM 0 HD2 PHE A 76 -13.446 3.283 17.258 1.00 53.51 H new ATOM 0 HE1 PHE A 76 -17.272 6.111 18.491 1.00 41.54 H new ATOM 0 HE2 PHE A 76 -13.705 5.501 16.245 1.00 51.41 H new ATOM 0 HZ PHE A 76 -15.619 6.921 16.858 1.00 63.51 H new HETATM 410 N NH2 A 77 -15.159 0.708 22.313 1.00 15.04 N TER 413 NH2 A 77