USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 70 MET CE :methyl 153:sc= -2.78! (180deg=-4.68!) USER MOD Set 1.2: A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 176:sc= -4.78! (180deg=-5.03!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.888 K(o=0.89,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.632 F(o=-1.8,f=-0.63) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.591 F(o=-2.3!,f=-0.59) USER MOD Single : A 71 LYS NZ :NH3+ -117:sc= -0.382 (180deg=-0.648) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.292 -0.067 7.850 1.00 10.42 C HETATM 2 O ACE A 52 1.171 0.453 7.150 1.00 25.54 O HETATM 3 CH3 ACE A 52 0.582 -1.279 8.683 1.00 64.33 C HETATM 0 H1 ACE A 52 0.399 -1.051 9.733 1.00 64.33 H new HETATM 0 H2 ACE A 52 -0.066 -2.098 8.371 1.00 64.33 H new HETATM 0 H3 ACE A 52 1.624 -1.570 8.551 1.00 64.33 H new ATOM 7 N MET A 53 -0.926 0.394 7.915 1.00 30.23 N ATOM 8 CA MET A 53 -1.326 1.558 7.190 1.00 52.25 C ATOM 9 C MET A 53 -1.243 2.752 8.104 1.00 32.05 C ATOM 10 O MET A 53 -1.544 2.654 9.306 1.00 3.21 O ATOM 11 CB MET A 53 -2.728 1.394 6.585 1.00 25.04 C ATOM 12 CG MET A 53 -3.836 1.090 7.590 1.00 52.42 C ATOM 13 SD MET A 53 -5.445 0.893 6.808 1.00 72.32 S ATOM 14 CE MET A 53 -5.632 2.511 6.076 1.00 4.23 C ATOM 0 H MET A 53 -1.667 -0.030 8.474 1.00 30.23 H new ATOM 0 HA MET A 53 -0.651 1.709 6.348 1.00 52.25 H new ATOM 0 HB2 MET A 53 -2.985 2.308 6.050 1.00 25.04 H new ATOM 0 HB3 MET A 53 -2.697 0.591 5.848 1.00 25.04 H new ATOM 0 HG2 MET A 53 -3.587 0.179 8.135 1.00 52.42 H new ATOM 0 HG3 MET A 53 -3.888 1.896 8.322 1.00 52.42 H new ATOM 0 HE1 MET A 53 -6.550 2.541 5.489 1.00 4.23 H new ATOM 0 HE2 MET A 53 -5.681 3.263 6.863 1.00 4.23 H new ATOM 0 HE3 MET A 53 -4.780 2.718 5.429 1.00 4.23 H new ATOM 24 N THR A 54 -0.784 3.839 7.569 1.00 51.51 N ATOM 25 CA THR A 54 -0.588 5.045 8.323 1.00 64.21 C ATOM 26 C THR A 54 -1.906 5.754 8.654 1.00 51.45 C ATOM 27 O THR A 54 -2.942 5.530 8.001 1.00 1.11 O ATOM 28 CB THR A 54 0.365 5.995 7.573 1.00 51.51 C ATOM 29 OG1 THR A 54 -0.068 6.129 6.205 1.00 4.23 O ATOM 30 CG2 THR A 54 1.787 5.459 7.608 1.00 1.21 C ATOM 0 H THR A 54 -0.530 3.919 6.584 1.00 51.51 H new ATOM 0 HA THR A 54 -0.137 4.759 9.273 1.00 64.21 H new ATOM 0 HB THR A 54 0.347 6.969 8.061 1.00 51.51 H new ATOM 0 HG1 THR A 54 0.537 6.735 5.728 1.00 4.23 H new ATOM 0 HG21 THR A 54 2.447 6.142 7.073 1.00 1.21 H new ATOM 0 HG22 THR A 54 2.117 5.371 8.643 1.00 1.21 H new ATOM 0 HG23 THR A 54 1.818 4.479 7.133 1.00 1.21 H new ATOM 38 N ARG A 55 -1.848 6.619 9.650 1.00 73.44 N ATOM 39 CA ARG A 55 -2.987 7.395 10.112 1.00 22.05 C ATOM 40 C ARG A 55 -3.452 8.353 9.013 1.00 24.25 C ATOM 41 O ARG A 55 -4.620 8.715 8.939 1.00 62.44 O ATOM 42 CB ARG A 55 -2.595 8.165 11.372 1.00 64.14 C ATOM 43 CG ARG A 55 -3.702 8.998 11.985 1.00 65.35 C ATOM 44 CD ARG A 55 -3.187 9.815 13.151 1.00 25.01 C ATOM 45 NE ARG A 55 -2.146 10.777 12.745 1.00 65.24 N ATOM 46 CZ ARG A 55 -1.858 11.914 13.407 1.00 54.03 C ATOM 47 NH1 ARG A 55 -2.564 12.254 14.489 1.00 31.42 N1+ ATOM 48 NH2 ARG A 55 -0.872 12.706 12.980 1.00 14.14 N ATOM 0 H ARG A 55 -0.992 6.806 10.171 1.00 73.44 H new ATOM 0 HA ARG A 55 -3.814 6.726 10.349 1.00 22.05 H new ATOM 0 HB2 ARG A 55 -2.240 7.454 12.118 1.00 64.14 H new ATOM 0 HB3 ARG A 55 -1.758 8.821 11.133 1.00 64.14 H new ATOM 0 HG2 ARG A 55 -4.123 9.662 11.230 1.00 65.35 H new ATOM 0 HG3 ARG A 55 -4.508 8.346 12.322 1.00 65.35 H new ATOM 0 HD2 ARG A 55 -4.017 10.353 13.609 1.00 25.01 H new ATOM 0 HD3 ARG A 55 -2.783 9.145 13.910 1.00 25.01 H new ATOM 0 HE ARG A 55 -1.607 10.567 11.905 1.00 65.24 H new ATOM 0 HH11 ARG A 55 -3.321 11.653 14.814 1.00 31.42 H new ATOM 0 HH12 ARG A 55 -2.346 13.115 14.990 1.00 31.42 H new ATOM 0 HH21 ARG A 55 -0.335 12.450 12.151 1.00 14.14 H new ATOM 0 HH22 ARG A 55 -0.655 13.567 13.483 1.00 14.14 H new ATOM 62 N SER A 56 -2.533 8.724 8.146 1.00 54.12 N ATOM 63 CA SER A 56 -2.841 9.578 7.026 1.00 40.34 C ATOM 64 C SER A 56 -3.816 8.865 6.086 1.00 51.23 C ATOM 65 O SER A 56 -4.772 9.468 5.584 1.00 14.32 O ATOM 66 CB SER A 56 -1.557 9.945 6.293 1.00 52.15 C ATOM 67 OG SER A 56 -1.795 10.891 5.259 1.00 33.53 O ATOM 0 H SER A 56 -1.555 8.441 8.201 1.00 54.12 H new ATOM 0 HA SER A 56 -3.311 10.494 7.383 1.00 40.34 H new ATOM 0 HB2 SER A 56 -0.837 10.354 7.002 1.00 52.15 H new ATOM 0 HB3 SER A 56 -1.111 9.046 5.868 1.00 52.15 H new ATOM 0 HG SER A 56 -0.950 11.105 4.811 1.00 33.53 H new ATOM 73 N ALA A 57 -3.594 7.572 5.886 1.00 42.34 N ATOM 74 CA ALA A 57 -4.464 6.770 5.054 1.00 22.43 C ATOM 75 C ALA A 57 -5.776 6.557 5.779 1.00 40.33 C ATOM 76 O ALA A 57 -6.841 6.589 5.183 1.00 11.32 O ATOM 77 CB ALA A 57 -3.810 5.441 4.719 1.00 54.35 C ATOM 0 H ALA A 57 -2.812 7.059 6.294 1.00 42.34 H new ATOM 0 HA ALA A 57 -4.651 7.290 4.114 1.00 22.43 H new ATOM 0 HB1 ALA A 57 -4.481 4.853 4.093 1.00 54.35 H new ATOM 0 HB2 ALA A 57 -2.877 5.619 4.184 1.00 54.35 H new ATOM 0 HB3 ALA A 57 -3.602 4.896 5.640 1.00 54.35 H new ATOM 83 N PHE A 58 -5.673 6.405 7.091 1.00 44.24 N ATOM 84 CA PHE A 58 -6.827 6.252 7.977 1.00 52.44 C ATOM 85 C PHE A 58 -7.775 7.432 7.849 1.00 74.04 C ATOM 86 O PHE A 58 -8.974 7.256 7.756 1.00 23.25 O ATOM 87 CB PHE A 58 -6.355 6.082 9.430 1.00 43.11 C ATOM 88 CG PHE A 58 -7.411 6.288 10.494 1.00 51.54 C ATOM 89 CD1 PHE A 58 -8.211 5.248 10.919 1.00 73.23 C ATOM 90 CD2 PHE A 58 -7.599 7.542 11.063 1.00 41.10 C ATOM 91 CE1 PHE A 58 -9.172 5.446 11.877 1.00 31.42 C ATOM 92 CE2 PHE A 58 -8.557 7.748 12.018 1.00 63.04 C ATOM 93 CZ PHE A 58 -9.348 6.701 12.429 1.00 30.23 C ATOM 0 H PHE A 58 -4.778 6.384 7.580 1.00 44.24 H new ATOM 0 HA PHE A 58 -7.375 5.357 7.681 1.00 52.44 H new ATOM 0 HB2 PHE A 58 -5.943 5.079 9.543 1.00 43.11 H new ATOM 0 HB3 PHE A 58 -5.541 6.784 9.612 1.00 43.11 H new ATOM 0 HD1 PHE A 58 -8.079 4.265 10.492 1.00 73.23 H new ATOM 0 HD2 PHE A 58 -6.979 8.367 10.746 1.00 41.10 H new ATOM 0 HE1 PHE A 58 -9.791 4.622 12.200 1.00 31.42 H new ATOM 0 HE2 PHE A 58 -8.691 8.730 12.448 1.00 63.04 H new ATOM 0 HZ PHE A 58 -10.106 6.859 13.182 1.00 30.23 H new ATOM 103 N ALA A 59 -7.221 8.624 7.794 1.00 63.50 N ATOM 104 CA ALA A 59 -8.010 9.850 7.685 1.00 14.30 C ATOM 105 C ALA A 59 -8.737 9.935 6.330 1.00 11.41 C ATOM 106 O ALA A 59 -9.611 10.783 6.125 1.00 24.02 O ATOM 107 CB ALA A 59 -7.122 11.067 7.890 1.00 15.30 C ATOM 0 H ALA A 59 -6.213 8.779 7.823 1.00 63.50 H new ATOM 0 HA ALA A 59 -8.770 9.830 8.466 1.00 14.30 H new ATOM 0 HB1 ALA A 59 -7.722 11.973 7.806 1.00 15.30 H new ATOM 0 HB2 ALA A 59 -6.667 11.023 8.880 1.00 15.30 H new ATOM 0 HB3 ALA A 59 -6.340 11.078 7.131 1.00 15.30 H new ATOM 113 N ASN A 60 -8.380 9.054 5.422 1.00 60.43 N ATOM 114 CA ASN A 60 -8.996 8.988 4.112 1.00 25.14 C ATOM 115 C ASN A 60 -9.998 7.860 4.033 1.00 71.43 C ATOM 116 O ASN A 60 -10.631 7.654 2.989 1.00 63.35 O ATOM 117 CB ASN A 60 -7.941 8.816 3.011 1.00 61.24 C ATOM 118 CG ASN A 60 -7.237 10.103 2.660 1.00 72.53 C ATOM 119 OD1 ASN A 60 -7.677 10.830 1.762 1.00 75.11 O ATOM 120 ND2 ASN A 60 -6.147 10.398 3.316 1.00 14.34 N ATOM 0 H ASN A 60 -7.649 8.358 5.571 1.00 60.43 H new ATOM 0 HA ASN A 60 -9.518 9.932 3.956 1.00 25.14 H new ATOM 0 HB2 ASN A 60 -7.203 8.082 3.335 1.00 61.24 H new ATOM 0 HB3 ASN A 60 -8.419 8.415 2.117 1.00 61.24 H new ATOM 0 HD21 ASN A 60 -5.632 11.250 3.093 1.00 14.34 H new ATOM 0 HD22 ASN A 60 -5.811 9.777 4.052 1.00 14.34 H new ATOM 127 N LEU A 61 -10.153 7.127 5.107 1.00 72.52 N ATOM 128 CA LEU A 61 -11.062 6.005 5.109 1.00 31.30 C ATOM 129 C LEU A 61 -12.482 6.419 5.494 1.00 5.02 C ATOM 130 O LEU A 61 -12.675 7.442 6.160 1.00 54.00 O ATOM 131 CB LEU A 61 -10.566 4.937 6.055 1.00 0.44 C ATOM 132 CG LEU A 61 -9.160 4.439 5.814 1.00 50.41 C ATOM 133 CD1 LEU A 61 -8.865 3.340 6.763 1.00 65.32 C ATOM 134 CD2 LEU A 61 -8.963 3.977 4.384 1.00 11.42 C ATOM 0 H LEU A 61 -9.665 7.285 5.988 1.00 72.52 H new ATOM 0 HA LEU A 61 -11.095 5.610 4.094 1.00 31.30 H new ATOM 0 HB2 LEU A 61 -10.623 5.325 7.072 1.00 0.44 H new ATOM 0 HB3 LEU A 61 -11.246 4.087 6.000 1.00 0.44 H new ATOM 0 HG LEU A 61 -8.468 5.264 5.979 1.00 50.41 H new ATOM 0 HD11 LEU A 61 -7.852 2.976 6.594 1.00 65.32 H new ATOM 0 HD12 LEU A 61 -8.953 3.708 7.785 1.00 65.32 H new ATOM 0 HD13 LEU A 61 -9.573 2.526 6.609 1.00 65.32 H new ATOM 0 HD21 LEU A 61 -7.939 3.627 4.253 1.00 11.42 H new ATOM 0 HD22 LEU A 61 -9.655 3.164 4.166 1.00 11.42 H new ATOM 0 HD23 LEU A 61 -9.152 4.808 3.704 1.00 11.42 H new ATOM 146 N PRO A 62 -13.490 5.633 5.045 1.00 11.25 N ATOM 147 CA PRO A 62 -14.908 5.857 5.368 1.00 63.51 C ATOM 148 C PRO A 62 -15.194 5.743 6.867 1.00 44.22 C ATOM 149 O PRO A 62 -14.392 5.183 7.618 1.00 60.52 O ATOM 150 CB PRO A 62 -15.636 4.739 4.614 1.00 52.34 C ATOM 151 CG PRO A 62 -14.593 3.741 4.273 1.00 0.43 C ATOM 152 CD PRO A 62 -13.314 4.487 4.154 1.00 55.10 C ATOM 0 HA PRO A 62 -15.225 6.861 5.087 1.00 63.51 H new ATOM 0 HB2 PRO A 62 -16.417 4.294 5.231 1.00 52.34 H new ATOM 0 HB3 PRO A 62 -16.120 5.123 3.716 1.00 52.34 H new ATOM 0 HG2 PRO A 62 -14.524 2.974 5.044 1.00 0.43 H new ATOM 0 HG3 PRO A 62 -14.834 3.233 3.339 1.00 0.43 H new ATOM 0 HD2 PRO A 62 -12.465 3.874 4.455 1.00 55.10 H new ATOM 0 HD3 PRO A 62 -13.130 4.804 3.127 1.00 55.10 H new ATOM 160 N LEU A 63 -16.364 6.218 7.273 1.00 52.13 N ATOM 161 CA LEU A 63 -16.772 6.283 8.681 1.00 3.31 C ATOM 162 C LEU A 63 -16.744 4.923 9.351 1.00 22.41 C ATOM 163 O LEU A 63 -16.231 4.788 10.466 1.00 71.43 O ATOM 164 CB LEU A 63 -18.164 6.883 8.800 1.00 65.23 C ATOM 165 CG LEU A 63 -18.702 7.088 10.225 1.00 54.51 C ATOM 166 CD1 LEU A 63 -17.806 8.024 11.026 1.00 42.24 C ATOM 167 CD2 LEU A 63 -20.121 7.614 10.182 1.00 4.14 C ATOM 0 H LEU A 63 -17.070 6.575 6.629 1.00 52.13 H new ATOM 0 HA LEU A 63 -16.051 6.920 9.193 1.00 3.31 H new ATOM 0 HB2 LEU A 63 -18.164 7.848 8.293 1.00 65.23 H new ATOM 0 HB3 LEU A 63 -18.860 6.240 8.262 1.00 65.23 H new ATOM 0 HG LEU A 63 -18.703 6.120 10.727 1.00 54.51 H new ATOM 0 HD11 LEU A 63 -18.214 8.148 12.029 1.00 42.24 H new ATOM 0 HD12 LEU A 63 -16.804 7.600 11.092 1.00 42.24 H new ATOM 0 HD13 LEU A 63 -17.758 8.994 10.531 1.00 42.24 H new ATOM 0 HD21 LEU A 63 -20.488 7.754 11.199 1.00 4.14 H new ATOM 0 HD22 LEU A 63 -20.140 8.568 9.655 1.00 4.14 H new ATOM 0 HD23 LEU A 63 -20.758 6.899 9.661 1.00 4.14 H new ATOM 179 N TRP A 64 -17.284 3.917 8.679 1.00 65.53 N ATOM 180 CA TRP A 64 -17.292 2.563 9.220 1.00 61.14 C ATOM 181 C TRP A 64 -15.857 2.079 9.470 1.00 42.33 C ATOM 182 O TRP A 64 -15.576 1.410 10.453 1.00 45.51 O ATOM 183 CB TRP A 64 -18.057 1.586 8.290 1.00 65.33 C ATOM 184 CG TRP A 64 -17.397 1.316 6.959 1.00 64.43 C ATOM 185 CD1 TRP A 64 -17.621 1.951 5.787 1.00 21.21 C ATOM 186 CD2 TRP A 64 -16.405 0.321 6.689 1.00 31.22 C ATOM 187 NE1 TRP A 64 -16.826 1.422 4.807 1.00 24.43 N ATOM 188 CE2 TRP A 64 -16.069 0.416 5.337 1.00 32.30 C ATOM 189 CE3 TRP A 64 -15.772 -0.630 7.471 1.00 24.44 C ATOM 190 CZ2 TRP A 64 -15.116 -0.415 4.750 1.00 60.11 C ATOM 191 CZ3 TRP A 64 -14.840 -1.452 6.893 1.00 65.34 C ATOM 192 CH2 TRP A 64 -14.519 -1.341 5.546 1.00 10.44 C ATOM 0 H TRP A 64 -17.721 4.010 7.762 1.00 65.53 H new ATOM 0 HA TRP A 64 -17.820 2.583 10.174 1.00 61.14 H new ATOM 0 HB2 TRP A 64 -18.186 0.638 8.813 1.00 65.33 H new ATOM 0 HB3 TRP A 64 -19.054 1.988 8.108 1.00 65.33 H new ATOM 0 HD1 TRP A 64 -18.325 2.758 5.645 1.00 21.21 H new ATOM 0 HE1 TRP A 64 -16.802 1.730 3.835 1.00 24.43 H new ATOM 0 HE3 TRP A 64 -16.009 -0.723 8.521 1.00 24.44 H new ATOM 0 HZ2 TRP A 64 -14.862 -0.327 3.704 1.00 60.11 H new ATOM 0 HZ3 TRP A 64 -14.346 -2.200 7.496 1.00 65.34 H new ATOM 0 HH2 TRP A 64 -13.780 -2.004 5.122 1.00 10.44 H new ATOM 203 N LYS A 65 -14.943 2.500 8.598 1.00 20.43 N ATOM 204 CA LYS A 65 -13.543 2.115 8.688 1.00 22.43 C ATOM 205 C LYS A 65 -12.880 2.797 9.834 1.00 21.10 C ATOM 206 O LYS A 65 -11.999 2.246 10.461 1.00 43.52 O ATOM 207 CB LYS A 65 -12.809 2.405 7.390 1.00 1.44 C ATOM 208 CG LYS A 65 -12.675 1.206 6.500 1.00 74.12 C ATOM 209 CD LYS A 65 -11.269 0.656 6.546 1.00 43.45 C ATOM 210 CE LYS A 65 -11.119 -0.661 5.821 1.00 34.32 C ATOM 211 NZ LYS A 65 -11.165 -0.508 4.353 1.00 15.30 N1+ ATOM 0 H LYS A 65 -15.155 3.116 7.813 1.00 20.43 H new ATOM 0 HA LYS A 65 -13.503 1.040 8.861 1.00 22.43 H new ATOM 0 HB2 LYS A 65 -13.337 3.191 6.851 1.00 1.44 H new ATOM 0 HB3 LYS A 65 -11.816 2.789 7.621 1.00 1.44 H new ATOM 0 HG2 LYS A 65 -13.381 0.436 6.811 1.00 74.12 H new ATOM 0 HG3 LYS A 65 -12.930 1.478 5.476 1.00 74.12 H new ATOM 0 HD2 LYS A 65 -10.587 1.384 6.107 1.00 43.45 H new ATOM 0 HD3 LYS A 65 -10.971 0.526 7.586 1.00 43.45 H new ATOM 0 HE2 LYS A 65 -10.173 -1.123 6.105 1.00 34.32 H new ATOM 0 HE3 LYS A 65 -11.912 -1.338 6.137 1.00 34.32 H new ATOM 0 HZ1 LYS A 65 -11.058 -1.440 3.903 1.00 15.30 H new ATOM 0 HZ2 LYS A 65 -12.077 -0.093 4.076 1.00 15.30 H new ATOM 0 HZ3 LYS A 65 -10.392 0.116 4.045 1.00 15.30 H new ATOM 225 N GLN A 66 -13.331 3.989 10.121 1.00 14.20 N ATOM 226 CA GLN A 66 -12.818 4.744 11.239 1.00 65.35 C ATOM 227 C GLN A 66 -13.174 4.017 12.497 1.00 12.11 C ATOM 228 O GLN A 66 -12.337 3.772 13.340 1.00 4.22 O ATOM 229 CB GLN A 66 -13.409 6.153 11.244 1.00 21.01 C ATOM 230 CG GLN A 66 -13.182 6.872 9.939 1.00 10.10 C ATOM 231 CD GLN A 66 -11.723 7.154 9.663 1.00 13.22 C ATOM 232 OE1 GLN A 66 -10.992 6.144 9.259 1.00 74.32 O flip ATOM 233 NE2 GLN A 66 -11.232 8.242 9.956 1.00 23.40 N flip ATOM 0 H GLN A 66 -14.061 4.465 9.591 1.00 14.20 H new ATOM 0 HA GLN A 66 -11.735 4.840 11.162 1.00 65.35 H new ATOM 0 HB2 GLN A 66 -14.479 6.095 11.443 1.00 21.01 H new ATOM 0 HB3 GLN A 66 -12.964 6.729 12.056 1.00 21.01 H new ATOM 0 HG2 GLN A 66 -13.590 6.273 9.125 1.00 10.10 H new ATOM 0 HG3 GLN A 66 -13.732 7.813 9.949 1.00 10.10 H new ATOM 0 HE21 GLN A 66 -11.833 9.006 10.267 1.00 23.40 H new ATOM 0 HE22 GLN A 66 -10.224 8.381 9.888 1.00 23.40 H new ATOM 242 N GLN A 67 -14.400 3.564 12.551 1.00 1.32 N ATOM 243 CA GLN A 67 -14.896 2.870 13.706 1.00 4.43 C ATOM 244 C GLN A 67 -14.234 1.523 13.836 1.00 70.03 C ATOM 245 O GLN A 67 -13.896 1.096 14.926 1.00 14.21 O ATOM 246 CB GLN A 67 -16.384 2.678 13.602 1.00 25.04 C ATOM 247 CG GLN A 67 -17.143 3.968 13.427 1.00 42.34 C ATOM 248 CD GLN A 67 -18.643 3.786 13.360 1.00 54.41 C ATOM 249 OE1 GLN A 67 -19.295 4.664 12.642 1.00 23.15 O flip ATOM 250 NE2 GLN A 67 -19.207 2.860 13.949 1.00 45.41 N flip ATOM 0 H GLN A 67 -15.079 3.667 11.797 1.00 1.32 H new ATOM 0 HA GLN A 67 -14.667 3.472 14.586 1.00 4.43 H new ATOM 0 HB2 GLN A 67 -16.600 2.021 12.760 1.00 25.04 H new ATOM 0 HB3 GLN A 67 -16.741 2.174 14.500 1.00 25.04 H new ATOM 0 HG2 GLN A 67 -16.903 4.635 14.255 1.00 42.34 H new ATOM 0 HG3 GLN A 67 -16.804 4.458 12.514 1.00 42.34 H new ATOM 0 HE21 GLN A 67 -18.660 2.197 14.498 1.00 45.41 H new ATOM 0 HE22 GLN A 67 -20.220 2.758 13.886 1.00 45.41 H new ATOM 259 N ALA A 68 -14.066 0.865 12.725 1.00 31.22 N ATOM 260 CA ALA A 68 -13.470 -0.446 12.670 1.00 42.51 C ATOM 261 C ALA A 68 -12.027 -0.406 13.142 1.00 12.23 C ATOM 262 O ALA A 68 -11.604 -1.227 13.963 1.00 41.14 O ATOM 263 CB ALA A 68 -13.555 -0.968 11.255 1.00 34.45 C ATOM 0 H ALA A 68 -14.343 1.228 11.813 1.00 31.22 H new ATOM 0 HA ALA A 68 -14.014 -1.115 13.336 1.00 42.51 H new ATOM 0 HB1 ALA A 68 -13.106 -1.960 11.206 1.00 34.45 H new ATOM 0 HB2 ALA A 68 -14.600 -1.027 10.951 1.00 34.45 H new ATOM 0 HB3 ALA A 68 -13.020 -0.294 10.586 1.00 34.45 H new ATOM 269 N LEU A 69 -11.306 0.586 12.685 1.00 32.40 N ATOM 270 CA LEU A 69 -9.898 0.707 12.999 1.00 63.21 C ATOM 271 C LEU A 69 -9.685 1.206 14.396 1.00 74.32 C ATOM 272 O LEU A 69 -8.829 0.699 15.131 1.00 54.41 O ATOM 273 CB LEU A 69 -9.191 1.600 11.997 1.00 34.53 C ATOM 274 CG LEU A 69 -9.068 1.031 10.597 1.00 42.11 C ATOM 275 CD1 LEU A 69 -8.404 2.017 9.706 1.00 21.43 C ATOM 276 CD2 LEU A 69 -8.280 -0.251 10.611 1.00 72.32 C ATOM 0 H LEU A 69 -11.671 1.329 12.089 1.00 32.40 H new ATOM 0 HA LEU A 69 -9.464 -0.291 12.934 1.00 63.21 H new ATOM 0 HB2 LEU A 69 -9.725 2.549 11.940 1.00 34.53 H new ATOM 0 HB3 LEU A 69 -8.191 1.819 12.372 1.00 34.53 H new ATOM 0 HG LEU A 69 -10.070 0.820 10.222 1.00 42.11 H new ATOM 0 HD11 LEU A 69 -8.319 1.601 8.702 1.00 21.43 H new ATOM 0 HD12 LEU A 69 -8.996 2.932 9.671 1.00 21.43 H new ATOM 0 HD13 LEU A 69 -7.409 2.243 10.090 1.00 21.43 H new ATOM 0 HD21 LEU A 69 -8.204 -0.642 9.597 1.00 72.32 H new ATOM 0 HD22 LEU A 69 -7.281 -0.060 11.002 1.00 72.32 H new ATOM 0 HD23 LEU A 69 -8.784 -0.981 11.244 1.00 72.32 H new ATOM 288 N MET A 70 -10.451 2.200 14.777 1.00 24.35 N ATOM 289 CA MET A 70 -10.363 2.724 16.123 1.00 51.20 C ATOM 290 C MET A 70 -10.795 1.695 17.168 1.00 30.40 C ATOM 291 O MET A 70 -10.268 1.687 18.280 1.00 20.44 O ATOM 292 CB MET A 70 -11.126 4.017 16.249 1.00 3.30 C ATOM 293 CG MET A 70 -10.619 5.131 15.331 1.00 3.12 C ATOM 294 SD MET A 70 -9.049 5.908 15.821 1.00 25.25 S ATOM 295 CE MET A 70 -7.837 4.668 15.340 1.00 3.01 C ATOM 0 H MET A 70 -11.138 2.661 14.181 1.00 24.35 H new ATOM 0 HA MET A 70 -9.314 2.942 16.324 1.00 51.20 H new ATOM 0 HB2 MET A 70 -12.177 3.830 16.029 1.00 3.30 H new ATOM 0 HB3 MET A 70 -11.072 4.359 17.282 1.00 3.30 H new ATOM 0 HG2 MET A 70 -10.503 4.724 14.327 1.00 3.12 H new ATOM 0 HG3 MET A 70 -11.384 5.906 15.274 1.00 3.12 H new ATOM 0 HE1 MET A 70 -6.884 5.153 15.128 1.00 3.01 H new ATOM 0 HE2 MET A 70 -7.707 3.953 16.152 1.00 3.01 H new ATOM 0 HE3 MET A 70 -8.185 4.146 14.449 1.00 3.01 H new ATOM 305 N LYS A 71 -11.738 0.810 16.822 1.00 32.25 N ATOM 306 CA LYS A 71 -12.095 -0.284 17.738 1.00 1.21 C ATOM 307 C LYS A 71 -10.923 -1.227 17.957 1.00 64.14 C ATOM 308 O LYS A 71 -10.707 -1.698 19.073 1.00 20.33 O ATOM 309 CB LYS A 71 -13.347 -1.068 17.321 1.00 64.43 C ATOM 310 CG LYS A 71 -14.652 -0.320 17.533 1.00 54.51 C ATOM 311 CD LYS A 71 -15.871 -1.227 17.403 1.00 31.44 C ATOM 312 CE LYS A 71 -16.088 -1.725 15.989 1.00 22.41 C ATOM 313 NZ LYS A 71 -16.397 -0.620 15.074 1.00 54.43 N1+ ATOM 0 H LYS A 71 -12.255 0.825 15.943 1.00 32.25 H new ATOM 0 HA LYS A 71 -12.344 0.203 18.681 1.00 1.21 H new ATOM 0 HB2 LYS A 71 -13.261 -1.334 16.267 1.00 64.43 H new ATOM 0 HB3 LYS A 71 -13.381 -2.001 17.883 1.00 64.43 H new ATOM 0 HG2 LYS A 71 -14.648 0.139 18.522 1.00 54.51 H new ATOM 0 HG3 LYS A 71 -14.726 0.489 16.806 1.00 54.51 H new ATOM 0 HD2 LYS A 71 -15.754 -2.081 18.070 1.00 31.44 H new ATOM 0 HD3 LYS A 71 -16.758 -0.685 17.732 1.00 31.44 H new ATOM 0 HE2 LYS A 71 -15.195 -2.246 15.644 1.00 22.41 H new ATOM 0 HE3 LYS A 71 -16.904 -2.448 15.977 1.00 22.41 H new ATOM 0 HZ1 LYS A 71 -17.354 -0.748 14.686 1.00 54.43 H new ATOM 0 HZ2 LYS A 71 -16.350 0.282 15.590 1.00 54.43 H new ATOM 0 HZ3 LYS A 71 -15.707 -0.610 14.296 1.00 54.43 H new ATOM 327 N GLU A 72 -10.132 -1.452 16.905 1.00 35.54 N ATOM 328 CA GLU A 72 -8.950 -2.297 17.014 1.00 63.13 C ATOM 329 C GLU A 72 -7.916 -1.682 17.943 1.00 0.43 C ATOM 330 O GLU A 72 -7.283 -2.387 18.722 1.00 43.40 O ATOM 331 CB GLU A 72 -8.307 -2.575 15.661 1.00 64.13 C ATOM 332 CG GLU A 72 -9.154 -3.380 14.711 1.00 5.11 C ATOM 333 CD GLU A 72 -8.390 -3.740 13.470 1.00 12.13 C ATOM 334 OE1 GLU A 72 -7.676 -4.773 13.477 1.00 2.04 O1- ATOM 335 OE2 GLU A 72 -8.462 -3.015 12.481 1.00 1.21 O ATOM 0 H GLU A 72 -10.290 -1.062 15.976 1.00 35.54 H new ATOM 0 HA GLU A 72 -9.294 -3.244 17.429 1.00 63.13 H new ATOM 0 HB2 GLU A 72 -8.061 -1.624 15.189 1.00 64.13 H new ATOM 0 HB3 GLU A 72 -7.367 -3.102 15.823 1.00 64.13 H new ATOM 0 HG2 GLU A 72 -9.496 -4.289 15.206 1.00 5.11 H new ATOM 0 HG3 GLU A 72 -10.043 -2.810 14.441 1.00 5.11 H new ATOM 342 N LYS A 73 -7.759 -0.368 17.891 1.00 72.24 N ATOM 343 CA LYS A 73 -6.791 0.276 18.740 1.00 42.53 C ATOM 344 C LYS A 73 -7.338 0.402 20.174 1.00 54.24 C ATOM 345 O LYS A 73 -6.576 0.500 21.134 1.00 35.31 O ATOM 346 CB LYS A 73 -6.313 1.618 18.149 1.00 0.22 C ATOM 347 CG LYS A 73 -5.106 2.191 18.880 1.00 71.41 C ATOM 348 CD LYS A 73 -4.422 3.333 18.123 1.00 51.22 C ATOM 349 CE LYS A 73 -5.298 4.568 17.986 1.00 41.03 C ATOM 350 NZ LYS A 73 -4.630 5.629 17.200 1.00 22.42 N1+ ATOM 0 H LYS A 73 -8.283 0.257 17.279 1.00 72.24 H new ATOM 0 HA LYS A 73 -5.900 -0.350 18.792 1.00 42.53 H new ATOM 0 HB2 LYS A 73 -6.062 1.477 17.098 1.00 0.22 H new ATOM 0 HB3 LYS A 73 -7.130 2.338 18.188 1.00 0.22 H new ATOM 0 HG2 LYS A 73 -5.421 2.552 19.859 1.00 71.41 H new ATOM 0 HG3 LYS A 73 -4.382 1.394 19.052 1.00 71.41 H new ATOM 0 HD2 LYS A 73 -3.502 3.604 18.640 1.00 51.22 H new ATOM 0 HD3 LYS A 73 -4.139 2.984 17.130 1.00 51.22 H new ATOM 0 HE2 LYS A 73 -6.238 4.296 17.505 1.00 41.03 H new ATOM 0 HE3 LYS A 73 -5.546 4.950 18.976 1.00 41.03 H new ATOM 0 HZ1 LYS A 73 -5.258 6.455 17.128 1.00 22.42 H new ATOM 0 HZ2 LYS A 73 -3.746 5.906 17.672 1.00 22.42 H new ATOM 0 HZ3 LYS A 73 -4.416 5.272 16.247 1.00 22.42 H new ATOM 364 N GLY A 74 -8.656 0.373 20.305 1.00 73.30 N ATOM 365 CA GLY A 74 -9.265 0.321 21.622 1.00 64.13 C ATOM 366 C GLY A 74 -10.103 1.528 21.984 1.00 14.41 C ATOM 367 O GLY A 74 -10.433 1.722 23.158 1.00 60.45 O ATOM 0 H GLY A 74 -9.315 0.384 19.526 1.00 73.30 H new ATOM 0 HA2 GLY A 74 -9.891 -0.569 21.682 1.00 64.13 H new ATOM 0 HA3 GLY A 74 -8.477 0.207 22.367 1.00 64.13 H new ATOM 371 N LEU A 75 -10.472 2.328 21.007 1.00 44.13 N ATOM 372 CA LEU A 75 -11.258 3.521 21.284 1.00 64.32 C ATOM 373 C LEU A 75 -12.714 3.189 21.533 1.00 74.43 C ATOM 374 O LEU A 75 -13.228 3.389 22.631 1.00 35.33 O ATOM 375 CB LEU A 75 -11.159 4.579 20.174 1.00 1.42 C ATOM 376 CG LEU A 75 -9.817 5.290 19.999 1.00 54.31 C ATOM 377 CD1 LEU A 75 -8.772 4.404 19.348 1.00 53.15 C ATOM 378 CD2 LEU A 75 -10.006 6.571 19.231 1.00 11.11 C ATOM 0 H LEU A 75 -10.246 2.181 20.023 1.00 44.13 H new ATOM 0 HA LEU A 75 -10.826 3.945 22.190 1.00 64.32 H new ATOM 0 HB2 LEU A 75 -11.412 4.100 19.228 1.00 1.42 H new ATOM 0 HB3 LEU A 75 -11.920 5.337 20.362 1.00 1.42 H new ATOM 0 HG LEU A 75 -9.438 5.529 20.993 1.00 54.31 H new ATOM 0 HD11 LEU A 75 -7.838 4.957 19.247 1.00 53.15 H new ATOM 0 HD12 LEU A 75 -8.606 3.522 19.967 1.00 53.15 H new ATOM 0 HD13 LEU A 75 -9.120 4.096 18.362 1.00 53.15 H new ATOM 0 HD21 LEU A 75 -9.044 7.069 19.112 1.00 11.11 H new ATOM 0 HD22 LEU A 75 -10.423 6.348 18.249 1.00 11.11 H new ATOM 0 HD23 LEU A 75 -10.688 7.224 19.775 1.00 11.11 H new ATOM 390 N PHE A 76 -13.376 2.678 20.525 1.00 21.35 N ATOM 391 CA PHE A 76 -14.795 2.389 20.619 1.00 24.23 C ATOM 392 C PHE A 76 -15.010 1.025 21.227 1.00 21.32 C ATOM 393 O PHE A 76 -14.605 0.012 20.657 1.00 63.51 O ATOM 394 CB PHE A 76 -15.483 2.490 19.255 1.00 64.34 C ATOM 395 CG PHE A 76 -15.290 3.809 18.568 1.00 11.45 C ATOM 396 CD1 PHE A 76 -15.780 4.976 19.126 1.00 44.01 C ATOM 397 CD2 PHE A 76 -14.623 3.879 17.356 1.00 24.24 C ATOM 398 CE1 PHE A 76 -15.601 6.189 18.490 1.00 31.12 C ATOM 399 CE2 PHE A 76 -14.444 5.090 16.717 1.00 51.21 C ATOM 400 CZ PHE A 76 -14.933 6.246 17.286 1.00 13.10 C ATOM 0 H PHE A 76 -12.957 2.451 19.623 1.00 21.35 H new ATOM 0 HA PHE A 76 -15.248 3.139 21.268 1.00 24.23 H new ATOM 0 HB2 PHE A 76 -15.104 1.697 18.610 1.00 64.34 H new ATOM 0 HB3 PHE A 76 -16.551 2.313 19.385 1.00 64.34 H new ATOM 0 HD1 PHE A 76 -16.307 4.938 20.068 1.00 44.01 H new ATOM 0 HD2 PHE A 76 -14.238 2.976 16.906 1.00 24.24 H new ATOM 0 HE1 PHE A 76 -15.985 7.094 18.937 1.00 31.12 H new ATOM 0 HE2 PHE A 76 -13.922 5.131 15.773 1.00 51.21 H new ATOM 0 HZ PHE A 76 -14.793 7.195 16.789 1.00 13.10 H new HETATM 410 N NH2 A 77 -15.568 0.990 22.393 1.00 1.11 N TER 413 NH2 A 77