USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 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 -138:sc= -0.626 (180deg=-3.68!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.807 K(o=0.81,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 161:sc= 0.00378 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.654 F(o=-2,f=-0.65) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.338 F(o=-3!,f=-0.34) USER MOD Single : A 70 MET CE :methyl 139:sc= -1.64 (180deg=-4.42!) USER MOD Single : A 71 LYS NZ :NH3+ 162:sc= -0.0659 (180deg=-0.423) USER MOD Single : A 73 LYS NZ :NH3+ 159:sc= -0.102 (180deg=-0.562) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.346 2.310 4.138 1.00 2.54 C HETATM 2 O ACE A 52 -0.460 3.486 3.773 1.00 22.14 O HETATM 3 CH3 ACE A 52 0.691 1.417 3.540 1.00 3.11 C HETATM 0 H1 ACE A 52 1.363 1.065 4.323 1.00 3.11 H new HETATM 0 H2 ACE A 52 0.207 0.563 3.066 1.00 3.11 H new HETATM 0 H3 ACE A 52 1.261 1.970 2.794 1.00 3.11 H new ATOM 7 N MET A 53 -1.111 1.776 5.048 1.00 52.25 N ATOM 8 CA MET A 53 -2.148 2.522 5.697 1.00 54.33 C ATOM 9 C MET A 53 -1.602 3.223 6.920 1.00 20.32 C ATOM 10 O MET A 53 -1.435 2.624 7.982 1.00 31.53 O ATOM 11 CB MET A 53 -3.343 1.622 6.036 1.00 4.43 C ATOM 12 CG MET A 53 -4.453 2.300 6.830 1.00 64.22 C ATOM 13 SD MET A 53 -5.905 1.247 7.004 1.00 2.12 S ATOM 14 CE MET A 53 -6.469 1.187 5.300 1.00 14.23 C ATOM 0 H MET A 53 -1.032 0.808 5.360 1.00 52.25 H new ATOM 0 HA MET A 53 -2.512 3.287 5.011 1.00 54.33 H new ATOM 0 HB2 MET A 53 -3.764 1.237 5.107 1.00 4.43 H new ATOM 0 HB3 MET A 53 -2.983 0.763 6.603 1.00 4.43 H new ATOM 0 HG2 MET A 53 -4.079 2.567 7.818 1.00 64.22 H new ATOM 0 HG3 MET A 53 -4.737 3.229 6.335 1.00 64.22 H new ATOM 0 HE1 MET A 53 -7.555 1.282 5.272 1.00 14.23 H new ATOM 0 HE2 MET A 53 -6.019 2.006 4.739 1.00 14.23 H new ATOM 0 HE3 MET A 53 -6.176 0.237 4.853 1.00 14.23 H new ATOM 24 N THR A 54 -1.259 4.459 6.730 1.00 44.15 N ATOM 25 CA THR A 54 -0.765 5.302 7.775 1.00 4.23 C ATOM 26 C THR A 54 -1.945 5.983 8.451 1.00 51.10 C ATOM 27 O THR A 54 -3.104 5.698 8.110 1.00 30.52 O ATOM 28 CB THR A 54 0.150 6.358 7.154 1.00 55.10 C ATOM 29 OG1 THR A 54 -0.567 7.028 6.087 1.00 33.21 O ATOM 30 CG2 THR A 54 1.406 5.710 6.595 1.00 75.14 C ATOM 0 H THR A 54 -1.316 4.921 5.822 1.00 44.15 H new ATOM 0 HA THR A 54 -0.210 4.719 8.510 1.00 4.23 H new ATOM 0 HB THR A 54 0.443 7.077 7.920 1.00 55.10 H new ATOM 0 HG1 THR A 54 0.010 7.709 5.682 1.00 33.21 H new ATOM 0 HG21 THR A 54 2.046 6.476 6.157 1.00 75.14 H new ATOM 0 HG22 THR A 54 1.943 5.204 7.398 1.00 75.14 H new ATOM 0 HG23 THR A 54 1.131 4.985 5.829 1.00 75.14 H new ATOM 38 N ARG A 55 -1.686 6.908 9.357 1.00 5.41 N ATOM 39 CA ARG A 55 -2.767 7.616 10.020 1.00 2.13 C ATOM 40 C ARG A 55 -3.396 8.599 9.048 1.00 35.02 C ATOM 41 O ARG A 55 -4.558 9.003 9.204 1.00 33.43 O ATOM 42 CB ARG A 55 -2.290 8.325 11.281 1.00 31.41 C ATOM 43 CG ARG A 55 -1.597 7.401 12.257 1.00 75.35 C ATOM 44 CD ARG A 55 -1.297 8.072 13.580 1.00 34.33 C ATOM 45 NE ARG A 55 -0.546 9.326 13.449 1.00 33.44 N ATOM 46 CZ ARG A 55 0.716 9.495 13.850 1.00 62.42 C ATOM 47 NH1 ARG A 55 1.467 8.439 14.146 1.00 2.11 N1+ ATOM 48 NH2 ARG A 55 1.239 10.717 13.912 1.00 23.44 N ATOM 0 H ARG A 55 -0.749 7.185 9.649 1.00 5.41 H new ATOM 0 HA ARG A 55 -3.516 6.888 10.333 1.00 2.13 H new ATOM 0 HB2 ARG A 55 -1.607 9.128 11.003 1.00 31.41 H new ATOM 0 HB3 ARG A 55 -3.144 8.790 11.774 1.00 31.41 H new ATOM 0 HG2 ARG A 55 -2.224 6.526 12.431 1.00 75.35 H new ATOM 0 HG3 ARG A 55 -0.667 7.044 11.816 1.00 75.35 H new ATOM 0 HD2 ARG A 55 -2.236 8.273 14.096 1.00 34.33 H new ATOM 0 HD3 ARG A 55 -0.730 7.383 14.206 1.00 34.33 H new ATOM 0 HE ARG A 55 -1.020 10.122 13.023 1.00 33.44 H new ATOM 0 HH11 ARG A 55 1.079 7.499 14.067 1.00 2.11 H new ATOM 0 HH12 ARG A 55 2.431 8.569 14.452 1.00 2.11 H new ATOM 0 HH21 ARG A 55 0.675 11.527 13.653 1.00 23.44 H new ATOM 0 HH22 ARG A 55 2.203 10.844 14.219 1.00 23.44 H new ATOM 62 N SER A 56 -2.625 8.960 8.040 1.00 70.30 N ATOM 63 CA SER A 56 -3.080 9.794 6.967 1.00 33.15 C ATOM 64 C SER A 56 -4.029 8.999 6.075 1.00 60.13 C ATOM 65 O SER A 56 -5.118 9.468 5.731 1.00 50.41 O ATOM 66 CB SER A 56 -1.880 10.271 6.180 1.00 70.23 C ATOM 67 OG SER A 56 -0.976 10.945 7.041 1.00 33.54 O ATOM 0 H SER A 56 -1.650 8.672 7.951 1.00 70.30 H new ATOM 0 HA SER A 56 -3.617 10.658 7.358 1.00 33.15 H new ATOM 0 HB2 SER A 56 -1.383 9.423 5.708 1.00 70.23 H new ATOM 0 HB3 SER A 56 -2.200 10.938 5.380 1.00 70.23 H new ATOM 0 HG SER A 56 -0.200 11.250 6.526 1.00 33.54 H new ATOM 73 N ALA A 57 -3.629 7.776 5.734 1.00 62.51 N ATOM 74 CA ALA A 57 -4.468 6.888 4.940 1.00 35.04 C ATOM 75 C ALA A 57 -5.733 6.575 5.713 1.00 32.30 C ATOM 76 O ALA A 57 -6.821 6.550 5.154 1.00 1.11 O ATOM 77 CB ALA A 57 -3.730 5.613 4.607 1.00 21.35 C ATOM 0 H ALA A 57 -2.727 7.379 5.997 1.00 62.51 H new ATOM 0 HA ALA A 57 -4.726 7.383 4.004 1.00 35.04 H new ATOM 0 HB1 ALA A 57 -4.374 4.964 4.014 1.00 21.35 H new ATOM 0 HB2 ALA A 57 -2.831 5.851 4.038 1.00 21.35 H new ATOM 0 HB3 ALA A 57 -3.451 5.103 5.529 1.00 21.35 H new ATOM 83 N PHE A 58 -5.564 6.382 7.016 1.00 32.43 N ATOM 84 CA PHE A 58 -6.659 6.158 7.948 1.00 52.14 C ATOM 85 C PHE A 58 -7.686 7.271 7.872 1.00 63.54 C ATOM 86 O PHE A 58 -8.859 7.012 7.832 1.00 72.22 O ATOM 87 CB PHE A 58 -6.114 6.007 9.383 1.00 22.11 C ATOM 88 CG PHE A 58 -7.146 6.097 10.486 1.00 71.10 C ATOM 89 CD1 PHE A 58 -7.846 4.982 10.908 1.00 34.22 C ATOM 90 CD2 PHE A 58 -7.412 7.315 11.094 1.00 12.50 C ATOM 91 CE1 PHE A 58 -8.789 5.085 11.911 1.00 55.22 C ATOM 92 CE2 PHE A 58 -8.346 7.420 12.087 1.00 13.13 C ATOM 93 CZ PHE A 58 -9.038 6.308 12.497 1.00 73.42 C ATOM 0 H PHE A 58 -4.646 6.377 7.460 1.00 32.43 H new ATOM 0 HA PHE A 58 -7.161 5.232 7.667 1.00 52.14 H new ATOM 0 HB2 PHE A 58 -5.608 5.045 9.461 1.00 22.11 H new ATOM 0 HB3 PHE A 58 -5.362 6.778 9.550 1.00 22.11 H new ATOM 0 HD1 PHE A 58 -7.654 4.023 10.450 1.00 34.22 H new ATOM 0 HD2 PHE A 58 -6.872 8.195 10.778 1.00 12.50 H new ATOM 0 HE1 PHE A 58 -9.331 4.209 12.236 1.00 55.22 H new ATOM 0 HE2 PHE A 58 -8.539 8.377 12.548 1.00 13.13 H new ATOM 0 HZ PHE A 58 -9.778 6.391 13.279 1.00 73.42 H new ATOM 103 N ALA A 59 -7.229 8.499 7.800 1.00 33.42 N ATOM 104 CA ALA A 59 -8.127 9.649 7.773 1.00 32.13 C ATOM 105 C ALA A 59 -8.905 9.722 6.458 1.00 31.24 C ATOM 106 O ALA A 59 -9.934 10.391 6.365 1.00 53.03 O ATOM 107 CB ALA A 59 -7.352 10.925 7.997 1.00 41.40 C ATOM 0 H ALA A 59 -6.238 8.737 7.759 1.00 33.42 H new ATOM 0 HA ALA A 59 -8.849 9.527 8.580 1.00 32.13 H new ATOM 0 HB1 ALA A 59 -8.035 11.774 7.974 1.00 41.40 H new ATOM 0 HB2 ALA A 59 -6.856 10.884 8.967 1.00 41.40 H new ATOM 0 HB3 ALA A 59 -6.605 11.039 7.212 1.00 41.40 H new ATOM 113 N ASN A 60 -8.416 9.023 5.457 1.00 22.20 N ATOM 114 CA ASN A 60 -9.069 8.978 4.162 1.00 1.01 C ATOM 115 C ASN A 60 -10.089 7.858 4.105 1.00 71.12 C ATOM 116 O ASN A 60 -10.926 7.818 3.206 1.00 11.40 O ATOM 117 CB ASN A 60 -8.059 8.839 3.012 1.00 12.34 C ATOM 118 CG ASN A 60 -7.322 10.129 2.684 1.00 15.35 C ATOM 119 OD1 ASN A 60 -7.785 10.923 1.864 1.00 11.22 O ATOM 120 ND2 ASN A 60 -6.200 10.367 3.307 1.00 40.34 N ATOM 0 H ASN A 60 -7.560 8.472 5.514 1.00 22.20 H new ATOM 0 HA ASN A 60 -9.586 9.929 4.035 1.00 1.01 H new ATOM 0 HB2 ASN A 60 -7.330 8.071 3.271 1.00 12.34 H new ATOM 0 HB3 ASN A 60 -8.583 8.494 2.121 1.00 12.34 H new ATOM 0 HD21 ASN A 60 -5.685 11.227 3.119 1.00 40.34 H new ATOM 0 HD22 ASN A 60 -5.838 9.693 3.982 1.00 40.34 H new ATOM 127 N LEU A 61 -10.013 6.944 5.050 1.00 11.53 N ATOM 128 CA LEU A 61 -10.948 5.840 5.121 1.00 51.40 C ATOM 129 C LEU A 61 -12.348 6.303 5.522 1.00 2.32 C ATOM 130 O LEU A 61 -12.506 7.339 6.189 1.00 11.42 O ATOM 131 CB LEU A 61 -10.450 4.827 6.119 1.00 42.55 C ATOM 132 CG LEU A 61 -9.037 4.346 5.899 1.00 44.41 C ATOM 133 CD1 LEU A 61 -8.672 3.362 6.952 1.00 4.14 C ATOM 134 CD2 LEU A 61 -8.868 3.755 4.512 1.00 13.12 C ATOM 0 H LEU A 61 -9.307 6.945 5.786 1.00 11.53 H new ATOM 0 HA LEU A 61 -11.016 5.395 4.128 1.00 51.40 H new ATOM 0 HB2 LEU A 61 -10.517 5.261 7.117 1.00 42.55 H new ATOM 0 HB3 LEU A 61 -11.117 3.965 6.100 1.00 42.55 H new ATOM 0 HG LEU A 61 -8.362 5.199 5.969 1.00 44.41 H new ATOM 0 HD11 LEU A 61 -7.651 3.017 6.789 1.00 4.14 H new ATOM 0 HD12 LEU A 61 -8.744 3.834 7.932 1.00 4.14 H new ATOM 0 HD13 LEU A 61 -9.353 2.512 6.908 1.00 4.14 H new ATOM 0 HD21 LEU A 61 -7.840 3.417 4.383 1.00 13.12 H new ATOM 0 HD22 LEU A 61 -9.545 2.910 4.392 1.00 13.12 H new ATOM 0 HD23 LEU A 61 -9.097 4.513 3.763 1.00 13.12 H new ATOM 146 N PRO A 62 -13.382 5.547 5.099 1.00 24.50 N ATOM 147 CA PRO A 62 -14.781 5.835 5.441 1.00 11.42 C ATOM 148 C PRO A 62 -15.028 5.736 6.949 1.00 43.11 C ATOM 149 O PRO A 62 -14.263 5.080 7.668 1.00 33.42 O ATOM 150 CB PRO A 62 -15.568 4.751 4.702 1.00 40.24 C ATOM 151 CG PRO A 62 -14.579 3.688 4.382 1.00 0.00 C ATOM 152 CD PRO A 62 -13.259 4.361 4.238 1.00 52.33 C ATOM 0 HA PRO A 62 -15.070 6.848 5.160 1.00 11.42 H new ATOM 0 HB2 PRO A 62 -16.376 4.361 5.322 1.00 40.24 H new ATOM 0 HB3 PRO A 62 -16.025 5.147 3.795 1.00 40.24 H new ATOM 0 HG2 PRO A 62 -14.547 2.938 5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -14.852 3.170 3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -12.442 3.715 4.559 1.00 52.33 H new ATOM 0 HD3 PRO A 62 -13.060 4.636 3.202 1.00 52.33 H new ATOM 160 N LEU A 63 -16.103 6.354 7.407 1.00 34.31 N ATOM 161 CA LEU A 63 -16.454 6.433 8.825 1.00 61.14 C ATOM 162 C LEU A 63 -16.546 5.059 9.474 1.00 22.43 C ATOM 163 O LEU A 63 -16.031 4.855 10.573 1.00 41.21 O ATOM 164 CB LEU A 63 -17.773 7.163 9.001 1.00 34.11 C ATOM 165 CG LEU A 63 -18.224 7.399 10.447 1.00 53.14 C ATOM 166 CD1 LEU A 63 -17.221 8.259 11.206 1.00 54.42 C ATOM 167 CD2 LEU A 63 -19.593 8.032 10.473 1.00 41.22 C ATOM 0 H LEU A 63 -16.772 6.825 6.798 1.00 34.31 H new ATOM 0 HA LEU A 63 -15.655 6.984 9.320 1.00 61.14 H new ATOM 0 HB2 LEU A 63 -17.700 8.129 8.502 1.00 34.11 H new ATOM 0 HB3 LEU A 63 -18.550 6.597 8.487 1.00 34.11 H new ATOM 0 HG LEU A 63 -18.276 6.431 10.946 1.00 53.14 H new ATOM 0 HD11 LEU A 63 -17.570 8.408 12.228 1.00 54.42 H new ATOM 0 HD12 LEU A 63 -16.252 7.760 11.222 1.00 54.42 H new ATOM 0 HD13 LEU A 63 -17.123 9.225 10.712 1.00 54.42 H new ATOM 0 HD21 LEU A 63 -19.900 8.193 11.506 1.00 41.22 H new ATOM 0 HD22 LEU A 63 -19.562 8.988 9.950 1.00 41.22 H new ATOM 0 HD23 LEU A 63 -20.308 7.373 9.981 1.00 41.22 H new ATOM 179 N TRP A 64 -17.186 4.120 8.796 1.00 64.25 N ATOM 180 CA TRP A 64 -17.311 2.761 9.312 1.00 20.32 C ATOM 181 C TRP A 64 -15.925 2.134 9.527 1.00 54.12 C ATOM 182 O TRP A 64 -15.727 1.335 10.443 1.00 52.12 O ATOM 183 CB TRP A 64 -18.179 1.872 8.390 1.00 1.12 C ATOM 184 CG TRP A 64 -17.556 1.520 7.059 1.00 34.12 C ATOM 185 CD1 TRP A 64 -17.745 2.150 5.870 1.00 4.12 C ATOM 186 CD2 TRP A 64 -16.637 0.444 6.800 1.00 61.51 C ATOM 187 NE1 TRP A 64 -16.995 1.534 4.896 1.00 31.53 N ATOM 188 CE2 TRP A 64 -16.316 0.487 5.442 1.00 60.22 C ATOM 189 CE3 TRP A 64 -16.056 -0.545 7.598 1.00 64.55 C ATOM 190 CZ2 TRP A 64 -15.442 -0.420 4.855 1.00 13.31 C ATOM 191 CZ3 TRP A 64 -15.191 -1.438 7.017 1.00 45.42 C ATOM 192 CH2 TRP A 64 -14.893 -1.372 5.657 1.00 13.24 C ATOM 0 H TRP A 64 -17.627 4.271 7.889 1.00 64.25 H new ATOM 0 HA TRP A 64 -17.819 2.822 10.275 1.00 20.32 H new ATOM 0 HB2 TRP A 64 -18.413 0.948 8.919 1.00 1.12 H new ATOM 0 HB3 TRP A 64 -19.125 2.382 8.206 1.00 1.12 H new ATOM 0 HD1 TRP A 64 -18.387 3.005 5.714 1.00 4.12 H new ATOM 0 HE1 TRP A 64 -16.954 1.817 3.917 1.00 31.53 H new ATOM 0 HE3 TRP A 64 -16.283 -0.605 8.652 1.00 64.55 H new ATOM 0 HZ2 TRP A 64 -15.207 -0.371 3.802 1.00 13.31 H new ATOM 0 HZ3 TRP A 64 -14.733 -2.205 7.624 1.00 45.42 H new ATOM 0 HH2 TRP A 64 -14.211 -2.093 5.230 1.00 13.24 H new ATOM 203 N LYS A 65 -14.960 2.531 8.691 1.00 2.43 N ATOM 204 CA LYS A 65 -13.604 2.026 8.789 1.00 25.14 C ATOM 205 C LYS A 65 -12.890 2.655 9.946 1.00 64.34 C ATOM 206 O LYS A 65 -12.026 2.050 10.551 1.00 30.42 O ATOM 207 CB LYS A 65 -12.797 2.247 7.512 1.00 35.43 C ATOM 208 CG LYS A 65 -12.696 1.051 6.614 1.00 43.33 C ATOM 209 CD LYS A 65 -11.275 0.940 6.105 1.00 2.43 C ATOM 210 CE LYS A 65 -10.995 -0.371 5.408 1.00 41.35 C ATOM 211 NZ LYS A 65 -11.663 -0.474 4.102 1.00 0.15 N1+ ATOM 0 H LYS A 65 -15.103 3.204 7.938 1.00 2.43 H new ATOM 0 HA LYS A 65 -13.687 0.950 8.944 1.00 25.14 H new ATOM 0 HB2 LYS A 65 -13.248 3.066 6.952 1.00 35.43 H new ATOM 0 HB3 LYS A 65 -11.791 2.564 7.786 1.00 35.43 H new ATOM 0 HG2 LYS A 65 -12.974 0.147 7.157 1.00 43.33 H new ATOM 0 HG3 LYS A 65 -13.389 1.147 5.779 1.00 43.33 H new ATOM 0 HD2 LYS A 65 -11.077 1.761 5.415 1.00 2.43 H new ATOM 0 HD3 LYS A 65 -10.586 1.054 6.942 1.00 2.43 H new ATOM 0 HE2 LYS A 65 -9.919 -0.482 5.271 1.00 41.35 H new ATOM 0 HE3 LYS A 65 -11.322 -1.193 6.045 1.00 41.35 H new ATOM 0 HZ1 LYS A 65 -11.203 -1.214 3.534 1.00 0.15 H new ATOM 0 HZ2 LYS A 65 -12.664 -0.718 4.242 1.00 0.15 H new ATOM 0 HZ3 LYS A 65 -11.595 0.437 3.605 1.00 0.15 H new ATOM 225 N GLN A 66 -13.262 3.873 10.252 1.00 20.41 N ATOM 226 CA GLN A 66 -12.688 4.587 11.375 1.00 74.32 C ATOM 227 C GLN A 66 -13.089 3.880 12.633 1.00 52.54 C ATOM 228 O GLN A 66 -12.270 3.625 13.501 1.00 70.10 O ATOM 229 CB GLN A 66 -13.177 6.035 11.383 1.00 50.54 C ATOM 230 CG GLN A 66 -12.927 6.723 10.063 1.00 11.42 C ATOM 231 CD GLN A 66 -11.461 6.920 9.765 1.00 13.21 C ATOM 232 OE1 GLN A 66 -10.783 5.870 9.378 1.00 74.12 O flip ATOM 233 NE2 GLN A 66 -10.910 7.981 10.030 1.00 50.24 N flip ATOM 0 H GLN A 66 -13.967 4.399 9.735 1.00 20.41 H new ATOM 0 HA GLN A 66 -11.601 4.606 11.297 1.00 74.32 H new ATOM 0 HB2 GLN A 66 -14.244 6.056 11.607 1.00 50.54 H new ATOM 0 HB3 GLN A 66 -12.673 6.583 12.179 1.00 50.54 H new ATOM 0 HG2 GLN A 66 -13.378 6.136 9.263 1.00 11.42 H new ATOM 0 HG3 GLN A 66 -13.424 7.693 10.066 1.00 11.42 H new ATOM 0 HE21 GLN A 66 -11.465 8.783 10.329 1.00 50.24 H new ATOM 0 HE22 GLN A 66 -9.896 8.063 9.951 1.00 50.24 H new ATOM 242 N GLN A 67 -14.339 3.474 12.666 1.00 41.43 N ATOM 243 CA GLN A 67 -14.884 2.755 13.790 1.00 71.32 C ATOM 244 C GLN A 67 -14.213 1.419 13.882 1.00 61.30 C ATOM 245 O GLN A 67 -13.692 1.067 14.908 1.00 33.44 O ATOM 246 CB GLN A 67 -16.377 2.555 13.614 1.00 70.40 C ATOM 247 CG GLN A 67 -17.126 3.842 13.358 1.00 64.02 C ATOM 248 CD GLN A 67 -18.592 3.634 13.054 1.00 70.34 C ATOM 249 OE1 GLN A 67 -19.127 4.484 12.220 1.00 61.30 O flip ATOM 250 NE2 GLN A 67 -19.230 2.702 13.545 1.00 14.23 N flip ATOM 0 H GLN A 67 -15.006 3.635 11.911 1.00 41.43 H new ATOM 0 HA GLN A 67 -14.711 3.328 14.701 1.00 71.32 H new ATOM 0 HB2 GLN A 67 -16.550 1.871 12.783 1.00 70.40 H new ATOM 0 HB3 GLN A 67 -16.781 2.079 14.508 1.00 70.40 H new ATOM 0 HG2 GLN A 67 -17.032 4.488 14.231 1.00 64.02 H new ATOM 0 HG3 GLN A 67 -16.660 4.365 12.523 1.00 64.02 H new ATOM 0 HE21 GLN A 67 -18.776 2.059 14.193 1.00 14.23 H new ATOM 0 HE22 GLN A 67 -20.213 2.573 13.303 1.00 14.23 H new ATOM 259 N ALA A 68 -14.152 0.737 12.750 1.00 53.11 N ATOM 260 CA ALA A 68 -13.611 -0.609 12.654 1.00 75.54 C ATOM 261 C ALA A 68 -12.172 -0.683 13.129 1.00 30.24 C ATOM 262 O ALA A 68 -11.786 -1.609 13.848 1.00 12.40 O ATOM 263 CB ALA A 68 -13.705 -1.097 11.223 1.00 21.15 C ATOM 0 H ALA A 68 -14.482 1.108 11.859 1.00 53.11 H new ATOM 0 HA ALA A 68 -14.204 -1.249 13.307 1.00 75.54 H new ATOM 0 HB1 ALA A 68 -13.299 -2.106 11.155 1.00 21.15 H new ATOM 0 HB2 ALA A 68 -14.749 -1.104 10.909 1.00 21.15 H new ATOM 0 HB3 ALA A 68 -13.135 -0.432 10.574 1.00 21.15 H new ATOM 269 N LEU A 69 -11.401 0.304 12.766 1.00 42.44 N ATOM 270 CA LEU A 69 -9.996 0.322 13.078 1.00 11.44 C ATOM 271 C LEU A 69 -9.742 0.805 14.485 1.00 71.35 C ATOM 272 O LEU A 69 -8.953 0.208 15.230 1.00 13.40 O ATOM 273 CB LEU A 69 -9.251 1.171 12.074 1.00 21.44 C ATOM 274 CG LEU A 69 -9.175 0.616 10.652 1.00 44.23 C ATOM 275 CD1 LEU A 69 -8.424 1.571 9.786 1.00 54.20 C ATOM 276 CD2 LEU A 69 -8.498 -0.742 10.651 1.00 74.12 C ATOM 0 H LEU A 69 -11.727 1.119 12.246 1.00 42.44 H new ATOM 0 HA LEU A 69 -9.625 -0.701 13.018 1.00 11.44 H new ATOM 0 HB2 LEU A 69 -9.725 2.152 12.035 1.00 21.44 H new ATOM 0 HB3 LEU A 69 -8.235 1.322 12.439 1.00 21.44 H new ATOM 0 HG LEU A 69 -10.185 0.494 10.260 1.00 44.23 H new ATOM 0 HD11 LEU A 69 -8.369 1.176 8.771 1.00 54.20 H new ATOM 0 HD12 LEU A 69 -8.938 2.532 9.774 1.00 54.20 H new ATOM 0 HD13 LEU A 69 -7.416 1.703 10.179 1.00 54.20 H new ATOM 0 HD21 LEU A 69 -8.451 -1.124 9.631 1.00 74.12 H new ATOM 0 HD22 LEU A 69 -7.488 -0.645 11.049 1.00 74.12 H new ATOM 0 HD23 LEU A 69 -9.068 -1.433 11.272 1.00 74.12 H new ATOM 288 N MET A 70 -10.403 1.871 14.870 1.00 5.32 N ATOM 289 CA MET A 70 -10.242 2.399 16.215 1.00 50.11 C ATOM 290 C MET A 70 -10.841 1.469 17.257 1.00 3.13 C ATOM 291 O MET A 70 -10.459 1.512 18.425 1.00 44.12 O ATOM 292 CB MET A 70 -10.832 3.777 16.318 1.00 61.01 C ATOM 293 CG MET A 70 -10.208 4.791 15.366 1.00 72.11 C ATOM 294 SD MET A 70 -8.539 5.373 15.812 1.00 51.23 S ATOM 295 CE MET A 70 -7.501 3.965 15.403 1.00 42.33 C ATOM 0 H MET A 70 -11.054 2.390 14.281 1.00 5.32 H new ATOM 0 HA MET A 70 -9.173 2.468 16.418 1.00 50.11 H new ATOM 0 HB2 MET A 70 -11.902 3.719 16.120 1.00 61.01 H new ATOM 0 HB3 MET A 70 -10.716 4.135 17.341 1.00 61.01 H new ATOM 0 HG2 MET A 70 -10.164 4.348 14.371 1.00 72.11 H new ATOM 0 HG3 MET A 70 -10.869 5.655 15.301 1.00 72.11 H new ATOM 0 HE1 MET A 70 -6.583 4.315 14.931 1.00 42.33 H new ATOM 0 HE2 MET A 70 -7.256 3.417 16.313 1.00 42.33 H new ATOM 0 HE3 MET A 70 -8.034 3.307 14.716 1.00 42.33 H new ATOM 305 N LYS A 71 -11.771 0.638 16.835 1.00 63.45 N ATOM 306 CA LYS A 71 -12.379 -0.373 17.691 1.00 43.14 C ATOM 307 C LYS A 71 -11.294 -1.365 18.120 1.00 15.23 C ATOM 308 O LYS A 71 -11.211 -1.730 19.288 1.00 72.22 O ATOM 309 CB LYS A 71 -13.495 -1.095 16.907 1.00 73.20 C ATOM 310 CG LYS A 71 -14.623 -1.721 17.728 1.00 41.22 C ATOM 311 CD LYS A 71 -14.200 -2.919 18.548 1.00 72.22 C ATOM 312 CE LYS A 71 -15.376 -3.472 19.331 1.00 53.00 C ATOM 313 NZ LYS A 71 -16.481 -3.900 18.444 1.00 62.14 N1+ ATOM 0 H LYS A 71 -12.133 0.641 15.881 1.00 63.45 H new ATOM 0 HA LYS A 71 -12.817 0.086 18.578 1.00 43.14 H new ATOM 0 HB2 LYS A 71 -13.937 -0.382 16.212 1.00 73.20 H new ATOM 0 HB3 LYS A 71 -13.035 -1.881 16.308 1.00 73.20 H new ATOM 0 HG2 LYS A 71 -15.034 -0.964 18.396 1.00 41.22 H new ATOM 0 HG3 LYS A 71 -15.425 -2.021 17.054 1.00 41.22 H new ATOM 0 HD2 LYS A 71 -13.797 -3.691 17.893 1.00 72.22 H new ATOM 0 HD3 LYS A 71 -13.402 -2.634 19.233 1.00 72.22 H new ATOM 0 HE2 LYS A 71 -15.045 -4.319 19.932 1.00 53.00 H new ATOM 0 HE3 LYS A 71 -15.740 -2.713 20.023 1.00 53.00 H new ATOM 0 HZ1 LYS A 71 -17.118 -4.536 18.965 1.00 62.14 H new ATOM 0 HZ2 LYS A 71 -17.011 -3.065 18.123 1.00 62.14 H new ATOM 0 HZ3 LYS A 71 -16.091 -4.400 17.620 1.00 62.14 H new ATOM 327 N GLU A 72 -10.426 -1.745 17.170 1.00 21.21 N ATOM 328 CA GLU A 72 -9.335 -2.699 17.440 1.00 3.30 C ATOM 329 C GLU A 72 -8.385 -2.116 18.462 1.00 33.35 C ATOM 330 O GLU A 72 -7.918 -2.792 19.375 1.00 43.44 O ATOM 331 CB GLU A 72 -8.506 -2.954 16.186 1.00 12.13 C ATOM 332 CG GLU A 72 -9.270 -3.331 14.953 1.00 73.11 C ATOM 333 CD GLU A 72 -8.351 -3.615 13.791 1.00 13.04 C ATOM 334 OE1 GLU A 72 -7.273 -2.966 13.679 1.00 40.24 O ATOM 335 OE2 GLU A 72 -8.688 -4.486 12.959 1.00 11.20 O1- ATOM 0 H GLU A 72 -10.457 -1.407 16.208 1.00 21.21 H new ATOM 0 HA GLU A 72 -9.796 -3.622 17.792 1.00 3.30 H new ATOM 0 HB2 GLU A 72 -7.927 -2.056 15.969 1.00 12.13 H new ATOM 0 HB3 GLU A 72 -7.792 -3.749 16.403 1.00 12.13 H new ATOM 0 HG2 GLU A 72 -9.880 -4.211 15.158 1.00 73.11 H new ATOM 0 HG3 GLU A 72 -9.953 -2.524 14.688 1.00 73.11 H new ATOM 342 N LYS A 73 -8.130 -0.841 18.296 1.00 43.45 N ATOM 343 CA LYS A 73 -7.162 -0.123 19.084 1.00 43.24 C ATOM 344 C LYS A 73 -7.744 0.147 20.486 1.00 72.52 C ATOM 345 O LYS A 73 -7.005 0.282 21.460 1.00 41.21 O ATOM 346 CB LYS A 73 -6.847 1.182 18.333 1.00 2.35 C ATOM 347 CG LYS A 73 -5.440 1.765 18.495 1.00 42.30 C ATOM 348 CD LYS A 73 -5.112 2.229 19.900 1.00 43.10 C ATOM 349 CE LYS A 73 -3.768 2.940 19.928 1.00 70.41 C ATOM 350 NZ LYS A 73 -3.787 4.169 19.102 1.00 3.30 N1+ ATOM 0 H LYS A 73 -8.598 -0.265 17.597 1.00 43.45 H new ATOM 0 HA LYS A 73 -6.243 -0.694 19.221 1.00 43.24 H new ATOM 0 HB2 LYS A 73 -7.020 1.010 17.271 1.00 2.35 H new ATOM 0 HB3 LYS A 73 -7.564 1.937 18.655 1.00 2.35 H new ATOM 0 HG2 LYS A 73 -4.711 1.012 18.195 1.00 42.30 H new ATOM 0 HG3 LYS A 73 -5.328 2.607 17.812 1.00 42.30 H new ATOM 0 HD2 LYS A 73 -5.892 2.900 20.259 1.00 43.10 H new ATOM 0 HD3 LYS A 73 -5.092 1.374 20.576 1.00 43.10 H new ATOM 0 HE2 LYS A 73 -3.512 3.195 20.956 1.00 70.41 H new ATOM 0 HE3 LYS A 73 -2.992 2.267 19.564 1.00 70.41 H new ATOM 0 HZ1 LYS A 73 -3.022 4.804 19.407 1.00 3.30 H new ATOM 0 HZ2 LYS A 73 -3.651 3.917 18.102 1.00 3.30 H new ATOM 0 HZ3 LYS A 73 -4.702 4.650 19.216 1.00 3.30 H new ATOM 364 N GLY A 74 -9.060 0.169 20.582 1.00 4.25 N ATOM 365 CA GLY A 74 -9.708 0.336 21.864 1.00 32.13 C ATOM 366 C GLY A 74 -10.259 1.730 22.098 1.00 54.32 C ATOM 367 O GLY A 74 -10.477 2.130 23.243 1.00 71.43 O ATOM 0 H GLY A 74 -9.696 0.074 19.791 1.00 4.25 H new ATOM 0 HA2 GLY A 74 -10.522 -0.384 21.945 1.00 32.13 H new ATOM 0 HA3 GLY A 74 -8.995 0.101 22.654 1.00 32.13 H new ATOM 371 N LEU A 75 -10.484 2.477 21.033 1.00 35.34 N ATOM 372 CA LEU A 75 -11.042 3.812 21.170 1.00 34.14 C ATOM 373 C LEU A 75 -12.542 3.744 21.252 1.00 1.13 C ATOM 374 O LEU A 75 -13.149 4.235 22.204 1.00 74.21 O ATOM 375 CB LEU A 75 -10.637 4.751 20.027 1.00 33.42 C ATOM 376 CG LEU A 75 -9.185 5.211 19.981 1.00 14.40 C ATOM 377 CD1 LEU A 75 -8.253 4.113 19.536 1.00 70.12 C ATOM 378 CD2 LEU A 75 -9.048 6.431 19.112 1.00 41.13 C ATOM 0 H LEU A 75 -10.292 2.188 20.074 1.00 35.34 H new ATOM 0 HA LEU A 75 -10.632 4.225 22.092 1.00 34.14 H new ATOM 0 HB2 LEU A 75 -10.863 4.252 19.085 1.00 33.42 H new ATOM 0 HB3 LEU A 75 -11.270 5.637 20.078 1.00 33.42 H new ATOM 0 HG LEU A 75 -8.891 5.475 20.997 1.00 14.40 H new ATOM 0 HD11 LEU A 75 -7.230 4.489 19.519 1.00 70.12 H new ATOM 0 HD12 LEU A 75 -8.320 3.275 20.230 1.00 70.12 H new ATOM 0 HD13 LEU A 75 -8.534 3.780 18.537 1.00 70.12 H new ATOM 0 HD21 LEU A 75 -8.005 6.747 19.090 1.00 41.13 H new ATOM 0 HD22 LEU A 75 -9.378 6.196 18.100 1.00 41.13 H new ATOM 0 HD23 LEU A 75 -9.662 7.236 19.516 1.00 41.13 H new ATOM 390 N PHE A 76 -13.137 3.138 20.259 1.00 65.10 N ATOM 391 CA PHE A 76 -14.566 2.990 20.194 1.00 13.00 C ATOM 392 C PHE A 76 -14.949 1.731 19.451 1.00 4.53 C ATOM 393 O PHE A 76 -15.099 1.727 18.236 1.00 71.24 O ATOM 394 CB PHE A 76 -15.288 4.275 19.665 1.00 20.43 C ATOM 395 CG PHE A 76 -14.707 4.930 18.419 1.00 62.22 C ATOM 396 CD1 PHE A 76 -13.687 5.863 18.526 1.00 60.43 C ATOM 397 CD2 PHE A 76 -15.199 4.639 17.161 1.00 41.03 C ATOM 398 CE1 PHE A 76 -13.171 6.487 17.408 1.00 21.22 C ATOM 399 CE2 PHE A 76 -14.683 5.258 16.039 1.00 31.52 C ATOM 400 CZ PHE A 76 -13.670 6.182 16.162 1.00 31.42 C ATOM 0 H PHE A 76 -12.640 2.730 19.467 1.00 65.10 H new ATOM 0 HA PHE A 76 -14.929 2.872 21.215 1.00 13.00 H new ATOM 0 HB2 PHE A 76 -16.328 4.020 19.460 1.00 20.43 H new ATOM 0 HB3 PHE A 76 -15.293 5.015 20.466 1.00 20.43 H new ATOM 0 HD1 PHE A 76 -13.289 6.106 19.500 1.00 60.43 H new ATOM 0 HD2 PHE A 76 -15.997 3.919 17.054 1.00 41.03 H new ATOM 0 HE1 PHE A 76 -12.378 7.213 17.511 1.00 21.22 H new ATOM 0 HE2 PHE A 76 -15.076 5.016 15.062 1.00 31.52 H new ATOM 0 HZ PHE A 76 -13.268 6.666 15.284 1.00 31.42 H new HETATM 410 N NH2 A 77 -15.055 0.657 20.179 1.00 63.44 N TER 413 NH2 A 77