USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 53 MET CE :methyl 147:sc= -2.87! (180deg=-5.42!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.606 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.21 K(o=1.2,f=-0.031) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -1.24 F(o=-2.7!,f=-1.2) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.907 F(o=-3.7!,f=-0.91) USER MOD Single : A 70 MET CE :methyl 134:sc= -2.28 (180deg=-4.43!) USER MOD Single : A 71 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0283) USER MOD Single : A 73 LYS NZ :NH3+ 169:sc= -0.023 (180deg=-0.169) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.141 1.407 3.399 1.00 0.00 C HETATM 2 O ACE A 52 -0.736 2.345 2.846 1.00 65.32 O HETATM 3 CH3 ACE A 52 0.908 0.624 2.672 1.00 0.00 C HETATM 0 H1 ACE A 52 1.857 0.708 3.202 1.00 0.00 H new HETATM 0 H2 ACE A 52 0.611 -0.424 2.623 1.00 0.00 H new HETATM 0 H3 ACE A 52 1.021 1.017 1.662 1.00 0.00 H new ATOM 7 N MET A 53 -0.396 1.030 4.625 1.00 23.53 N ATOM 8 CA MET A 53 -1.381 1.704 5.440 1.00 73.43 C ATOM 9 C MET A 53 -0.706 2.741 6.313 1.00 4.14 C ATOM 10 O MET A 53 0.246 2.434 7.039 1.00 22.30 O ATOM 11 CB MET A 53 -2.145 0.708 6.312 1.00 35.11 C ATOM 12 CG MET A 53 -3.190 1.358 7.202 1.00 43.31 C ATOM 13 SD MET A 53 -4.487 2.177 6.268 1.00 71.21 S ATOM 14 CE MET A 53 -5.420 2.860 7.620 1.00 11.04 C ATOM 0 H MET A 53 0.070 0.250 5.088 1.00 23.53 H new ATOM 0 HA MET A 53 -2.093 2.196 4.778 1.00 73.43 H new ATOM 0 HB2 MET A 53 -2.632 -0.026 5.670 1.00 35.11 H new ATOM 0 HB3 MET A 53 -1.435 0.165 6.936 1.00 35.11 H new ATOM 0 HG2 MET A 53 -3.636 0.599 7.845 1.00 43.31 H new ATOM 0 HG3 MET A 53 -2.704 2.084 7.854 1.00 43.31 H new ATOM 0 HE1 MET A 53 -5.859 3.810 7.316 1.00 11.04 H new ATOM 0 HE2 MET A 53 -6.213 2.167 7.901 1.00 11.04 H new ATOM 0 HE3 MET A 53 -4.760 3.021 8.472 1.00 11.04 H new ATOM 24 N THR A 54 -1.171 3.947 6.233 1.00 14.50 N ATOM 25 CA THR A 54 -0.633 5.025 7.012 1.00 23.45 C ATOM 26 C THR A 54 -1.760 5.647 7.822 1.00 74.10 C ATOM 27 O THR A 54 -2.944 5.382 7.550 1.00 31.14 O ATOM 28 CB THR A 54 -0.032 6.099 6.086 1.00 34.35 C ATOM 29 OG1 THR A 54 -1.040 6.535 5.157 1.00 2.52 O ATOM 30 CG2 THR A 54 1.175 5.562 5.322 1.00 44.41 C ATOM 0 H THR A 54 -1.941 4.217 5.621 1.00 14.50 H new ATOM 0 HA THR A 54 0.148 4.643 7.670 1.00 23.45 H new ATOM 0 HB THR A 54 0.305 6.936 6.698 1.00 34.35 H new ATOM 0 HG1 THR A 54 -0.665 7.220 4.565 1.00 2.52 H new ATOM 0 HG21 THR A 54 1.575 6.345 4.678 1.00 44.41 H new ATOM 0 HG22 THR A 54 1.942 5.246 6.029 1.00 44.41 H new ATOM 0 HG23 THR A 54 0.871 4.711 4.713 1.00 44.41 H new ATOM 38 N ARG A 55 -1.432 6.483 8.789 1.00 74.03 N ATOM 39 CA ARG A 55 -2.462 7.156 9.540 1.00 12.03 C ATOM 40 C ARG A 55 -3.073 8.304 8.732 1.00 65.14 C ATOM 41 O ARG A 55 -4.149 8.804 9.047 1.00 61.21 O ATOM 42 CB ARG A 55 -2.047 7.502 11.005 1.00 24.33 C ATOM 43 CG ARG A 55 -0.722 8.247 11.224 1.00 32.00 C ATOM 44 CD ARG A 55 -0.774 9.707 10.822 1.00 71.42 C ATOM 45 NE ARG A 55 0.470 10.411 11.179 1.00 71.14 N ATOM 46 CZ ARG A 55 0.613 11.744 11.252 1.00 25.04 C ATOM 47 NH1 ARG A 55 -0.340 12.546 10.817 1.00 21.24 N1+ ATOM 48 NH2 ARG A 55 1.730 12.265 11.730 1.00 12.35 N ATOM 0 H ARG A 55 -0.476 6.707 9.066 1.00 74.03 H new ATOM 0 HA ARG A 55 -3.277 6.449 9.695 1.00 12.03 H new ATOM 0 HB2 ARG A 55 -2.844 8.102 11.444 1.00 24.33 H new ATOM 0 HB3 ARG A 55 -2.003 6.570 11.568 1.00 24.33 H new ATOM 0 HG2 ARG A 55 -0.446 8.178 12.276 1.00 32.00 H new ATOM 0 HG3 ARG A 55 0.063 7.750 10.655 1.00 32.00 H new ATOM 0 HD2 ARG A 55 -0.941 9.784 9.748 1.00 71.42 H new ATOM 0 HD3 ARG A 55 -1.620 10.190 11.311 1.00 71.42 H new ATOM 0 HE ARG A 55 1.289 9.840 11.388 1.00 71.14 H new ATOM 0 HH11 ARG A 55 -1.195 12.155 10.421 1.00 21.24 H new ATOM 0 HH12 ARG A 55 -0.222 13.557 10.877 1.00 21.24 H new ATOM 0 HH21 ARG A 55 2.484 11.654 12.044 1.00 12.35 H new ATOM 0 HH22 ARG A 55 1.838 13.278 11.785 1.00 12.35 H new ATOM 62 N SER A 56 -2.382 8.670 7.657 1.00 5.35 N ATOM 63 CA SER A 56 -2.900 9.603 6.683 1.00 22.11 C ATOM 64 C SER A 56 -4.007 8.907 5.923 1.00 24.44 C ATOM 65 O SER A 56 -5.108 9.446 5.768 1.00 43.31 O ATOM 66 CB SER A 56 -1.799 10.038 5.714 1.00 2.23 C ATOM 67 OG SER A 56 -2.283 10.965 4.738 1.00 53.11 O ATOM 0 H SER A 56 -1.447 8.323 7.443 1.00 5.35 H new ATOM 0 HA SER A 56 -3.276 10.495 7.184 1.00 22.11 H new ATOM 0 HB2 SER A 56 -0.982 10.494 6.274 1.00 2.23 H new ATOM 0 HB3 SER A 56 -1.391 9.161 5.211 1.00 2.23 H new ATOM 0 HG SER A 56 -1.551 11.221 4.138 1.00 53.11 H new ATOM 73 N ALA A 57 -3.723 7.684 5.471 1.00 42.20 N ATOM 74 CA ALA A 57 -4.712 6.877 4.797 1.00 13.24 C ATOM 75 C ALA A 57 -5.878 6.637 5.720 1.00 12.43 C ATOM 76 O ALA A 57 -7.012 6.684 5.296 1.00 12.33 O ATOM 77 CB ALA A 57 -4.123 5.567 4.324 1.00 30.32 C ATOM 0 H ALA A 57 -2.810 7.240 5.566 1.00 42.20 H new ATOM 0 HA ALA A 57 -5.058 7.414 3.914 1.00 13.24 H new ATOM 0 HB1 ALA A 57 -4.893 4.982 3.821 1.00 30.32 H new ATOM 0 HB2 ALA A 57 -3.306 5.765 3.630 1.00 30.32 H new ATOM 0 HB3 ALA A 57 -3.745 5.008 5.180 1.00 30.32 H new ATOM 83 N PHE A 58 -5.580 6.440 7.008 1.00 3.40 N ATOM 84 CA PHE A 58 -6.612 6.277 8.030 1.00 4.50 C ATOM 85 C PHE A 58 -7.564 7.461 8.050 1.00 3.55 C ATOM 86 O PHE A 58 -8.767 7.285 8.068 1.00 51.34 O ATOM 87 CB PHE A 58 -6.005 6.047 9.429 1.00 4.34 C ATOM 88 CG PHE A 58 -7.000 6.176 10.571 1.00 74.14 C ATOM 89 CD1 PHE A 58 -7.820 5.118 10.944 1.00 0.22 C ATOM 90 CD2 PHE A 58 -7.124 7.378 11.254 1.00 44.34 C ATOM 91 CE1 PHE A 58 -8.736 5.267 11.970 1.00 54.31 C ATOM 92 CE2 PHE A 58 -8.030 7.525 12.271 1.00 34.42 C ATOM 93 CZ PHE A 58 -8.838 6.474 12.629 1.00 34.25 C ATOM 0 H PHE A 58 -4.626 6.390 7.366 1.00 3.40 H new ATOM 0 HA PHE A 58 -7.181 5.386 7.764 1.00 4.50 H new ATOM 0 HB2 PHE A 58 -5.561 5.052 9.460 1.00 4.34 H new ATOM 0 HB3 PHE A 58 -5.197 6.762 9.584 1.00 4.34 H new ATOM 0 HD1 PHE A 58 -7.742 4.172 10.429 1.00 0.22 H new ATOM 0 HD2 PHE A 58 -6.495 8.212 10.979 1.00 44.34 H new ATOM 0 HE1 PHE A 58 -9.370 4.440 12.254 1.00 54.31 H new ATOM 0 HE2 PHE A 58 -8.109 8.468 12.791 1.00 34.42 H new ATOM 0 HZ PHE A 58 -9.555 6.593 13.428 1.00 34.25 H new ATOM 103 N ALA A 59 -7.016 8.658 7.999 1.00 13.24 N ATOM 104 CA ALA A 59 -7.812 9.881 8.046 1.00 60.43 C ATOM 105 C ALA A 59 -8.689 10.023 6.795 1.00 31.54 C ATOM 106 O ALA A 59 -9.678 10.763 6.791 1.00 2.04 O ATOM 107 CB ALA A 59 -6.902 11.091 8.198 1.00 22.13 C ATOM 0 H ALA A 59 -6.011 8.817 7.924 1.00 13.24 H new ATOM 0 HA ALA A 59 -8.473 9.823 8.911 1.00 60.43 H new ATOM 0 HB1 ALA A 59 -7.505 11.998 8.232 1.00 22.13 H new ATOM 0 HB2 ALA A 59 -6.329 11.002 9.121 1.00 22.13 H new ATOM 0 HB3 ALA A 59 -6.219 11.141 7.350 1.00 22.13 H new ATOM 113 N ASN A 60 -8.330 9.290 5.756 1.00 43.30 N ATOM 114 CA ASN A 60 -9.043 9.302 4.481 1.00 31.41 C ATOM 115 C ASN A 60 -10.013 8.141 4.376 1.00 54.52 C ATOM 116 O ASN A 60 -10.759 8.030 3.402 1.00 53.43 O ATOM 117 CB ASN A 60 -8.064 9.251 3.299 1.00 33.53 C ATOM 118 CG ASN A 60 -7.364 10.566 3.024 1.00 53.31 C ATOM 119 OD1 ASN A 60 -7.830 11.374 2.219 1.00 64.55 O ATOM 120 ND2 ASN A 60 -6.255 10.801 3.673 1.00 43.41 N ATOM 0 H ASN A 60 -7.527 8.661 5.769 1.00 43.30 H new ATOM 0 HA ASN A 60 -9.605 10.235 4.442 1.00 31.41 H new ATOM 0 HB2 ASN A 60 -7.313 8.485 3.495 1.00 33.53 H new ATOM 0 HB3 ASN A 60 -8.606 8.945 2.404 1.00 33.53 H new ATOM 0 HD21 ASN A 60 -5.749 11.673 3.520 1.00 43.41 H new ATOM 0 HD22 ASN A 60 -5.895 10.112 4.333 1.00 43.41 H new ATOM 127 N LEU A 61 -10.016 7.281 5.368 1.00 12.14 N ATOM 128 CA LEU A 61 -10.887 6.129 5.354 1.00 55.32 C ATOM 129 C LEU A 61 -12.325 6.500 5.637 1.00 41.22 C ATOM 130 O LEU A 61 -12.602 7.543 6.263 1.00 3.15 O ATOM 131 CB LEU A 61 -10.421 5.095 6.352 1.00 24.24 C ATOM 132 CG LEU A 61 -9.037 4.547 6.126 1.00 54.32 C ATOM 133 CD1 LEU A 61 -8.732 3.522 7.155 1.00 50.50 C ATOM 134 CD2 LEU A 61 -8.901 3.964 4.739 1.00 23.21 C ATOM 0 H LEU A 61 -9.425 7.357 6.195 1.00 12.14 H new ATOM 0 HA LEU A 61 -10.841 5.709 4.349 1.00 55.32 H new ATOM 0 HB2 LEU A 61 -10.459 5.535 7.348 1.00 24.24 H new ATOM 0 HB3 LEU A 61 -11.127 4.264 6.343 1.00 24.24 H new ATOM 0 HG LEU A 61 -8.321 5.365 6.212 1.00 54.32 H new ATOM 0 HD11 LEU A 61 -7.730 3.127 6.989 1.00 50.50 H new ATOM 0 HD12 LEU A 61 -8.785 3.974 8.146 1.00 50.50 H new ATOM 0 HD13 LEU A 61 -9.457 2.711 7.087 1.00 50.50 H new ATOM 0 HD21 LEU A 61 -7.891 3.576 4.605 1.00 23.21 H new ATOM 0 HD22 LEU A 61 -9.620 3.155 4.612 1.00 23.21 H new ATOM 0 HD23 LEU A 61 -9.093 4.740 3.998 1.00 23.21 H new ATOM 146 N PRO A 62 -13.267 5.674 5.145 1.00 73.33 N ATOM 147 CA PRO A 62 -14.690 5.858 5.397 1.00 14.03 C ATOM 148 C PRO A 62 -15.005 5.765 6.883 1.00 44.22 C ATOM 149 O PRO A 62 -14.229 5.186 7.659 1.00 10.31 O ATOM 150 CB PRO A 62 -15.353 4.710 4.637 1.00 71.41 C ATOM 151 CG PRO A 62 -14.267 3.735 4.346 1.00 25.04 C ATOM 152 CD PRO A 62 -13.004 4.518 4.277 1.00 12.11 C ATOM 0 HA PRO A 62 -15.041 6.839 5.077 1.00 14.03 H new ATOM 0 HB2 PRO A 62 -16.142 4.250 5.233 1.00 71.41 H new ATOM 0 HB3 PRO A 62 -15.816 5.066 3.717 1.00 71.41 H new ATOM 0 HG2 PRO A 62 -14.210 2.974 5.124 1.00 25.04 H new ATOM 0 HG3 PRO A 62 -14.453 3.216 3.406 1.00 25.04 H new ATOM 0 HD2 PRO A 62 -12.152 3.937 4.630 1.00 12.11 H new ATOM 0 HD3 PRO A 62 -12.778 4.826 3.256 1.00 12.11 H new ATOM 160 N LEU A 63 -16.153 6.283 7.262 1.00 43.23 N ATOM 161 CA LEU A 63 -16.561 6.392 8.654 1.00 55.22 C ATOM 162 C LEU A 63 -16.591 5.041 9.338 1.00 62.52 C ATOM 163 O LEU A 63 -16.125 4.909 10.471 1.00 5.31 O ATOM 164 CB LEU A 63 -17.922 7.058 8.750 1.00 11.33 C ATOM 165 CG LEU A 63 -18.392 7.428 10.155 1.00 70.25 C ATOM 166 CD1 LEU A 63 -17.430 8.416 10.802 1.00 11.23 C ATOM 167 CD2 LEU A 63 -19.802 7.994 10.110 1.00 4.21 C ATOM 0 H LEU A 63 -16.843 6.647 6.605 1.00 43.23 H new ATOM 0 HA LEU A 63 -15.822 7.006 9.168 1.00 55.22 H new ATOM 0 HB2 LEU A 63 -17.904 7.964 8.145 1.00 11.33 H new ATOM 0 HB3 LEU A 63 -18.662 6.392 8.305 1.00 11.33 H new ATOM 0 HG LEU A 63 -18.406 6.524 10.764 1.00 70.25 H new ATOM 0 HD11 LEU A 63 -17.784 8.666 11.802 1.00 11.23 H new ATOM 0 HD12 LEU A 63 -16.439 7.968 10.869 1.00 11.23 H new ATOM 0 HD13 LEU A 63 -17.378 9.322 10.198 1.00 11.23 H new ATOM 0 HD21 LEU A 63 -20.123 8.253 11.119 1.00 4.21 H new ATOM 0 HD22 LEU A 63 -19.816 8.887 9.485 1.00 4.21 H new ATOM 0 HD23 LEU A 63 -20.480 7.249 9.694 1.00 4.21 H new ATOM 179 N TRP A 64 -17.117 4.036 8.649 1.00 34.42 N ATOM 180 CA TRP A 64 -17.164 2.691 9.196 1.00 4.11 C ATOM 181 C TRP A 64 -15.761 2.176 9.472 1.00 34.43 C ATOM 182 O TRP A 64 -15.529 1.507 10.461 1.00 23.33 O ATOM 183 CB TRP A 64 -17.946 1.717 8.282 1.00 42.22 C ATOM 184 CG TRP A 64 -17.304 1.417 6.956 1.00 31.34 C ATOM 185 CD1 TRP A 64 -17.520 2.047 5.775 1.00 73.15 C ATOM 186 CD2 TRP A 64 -16.343 0.390 6.693 1.00 2.54 C ATOM 187 NE1 TRP A 64 -16.755 1.475 4.794 1.00 62.03 N ATOM 188 CE2 TRP A 64 -16.023 0.456 5.332 1.00 35.22 C ATOM 189 CE3 TRP A 64 -15.724 -0.573 7.488 1.00 44.35 C ATOM 190 CZ2 TRP A 64 -15.112 -0.409 4.738 1.00 13.43 C ATOM 191 CZ3 TRP A 64 -14.816 -1.428 6.904 1.00 33.10 C ATOM 192 CH2 TRP A 64 -14.519 -1.344 5.539 1.00 22.30 C ATOM 0 H TRP A 64 -17.515 4.129 7.714 1.00 34.42 H new ATOM 0 HA TRP A 64 -17.705 2.742 10.141 1.00 4.11 H new ATOM 0 HB2 TRP A 64 -18.088 0.778 8.818 1.00 42.22 H new ATOM 0 HB3 TRP A 64 -18.937 2.133 8.100 1.00 42.22 H new ATOM 0 HD1 TRP A 64 -18.195 2.877 5.630 1.00 73.15 H new ATOM 0 HE1 TRP A 64 -16.735 1.764 3.816 1.00 62.03 H new ATOM 0 HE3 TRP A 64 -15.952 -0.647 8.541 1.00 44.35 H new ATOM 0 HZ2 TRP A 64 -14.882 -0.345 3.685 1.00 13.43 H new ATOM 0 HZ3 TRP A 64 -14.325 -2.176 7.509 1.00 33.10 H new ATOM 0 HH2 TRP A 64 -13.806 -2.033 5.110 1.00 22.30 H new ATOM 203 N LYS A 65 -14.808 2.562 8.622 1.00 43.23 N ATOM 204 CA LYS A 65 -13.438 2.128 8.785 1.00 60.01 C ATOM 205 C LYS A 65 -12.804 2.769 9.974 1.00 64.00 C ATOM 206 O LYS A 65 -11.958 2.190 10.606 1.00 14.13 O ATOM 207 CB LYS A 65 -12.578 2.359 7.543 1.00 61.25 C ATOM 208 CG LYS A 65 -12.475 1.158 6.645 1.00 33.22 C ATOM 209 CD LYS A 65 -11.051 0.986 6.134 1.00 71.12 C ATOM 210 CE LYS A 65 -10.834 -0.392 5.542 1.00 50.43 C ATOM 211 NZ LYS A 65 -9.449 -0.587 5.050 1.00 71.51 N1+ ATOM 0 H LYS A 65 -14.968 3.172 7.820 1.00 43.23 H new ATOM 0 HA LYS A 65 -13.487 1.051 8.942 1.00 60.01 H new ATOM 0 HB2 LYS A 65 -12.993 3.191 6.975 1.00 61.25 H new ATOM 0 HB3 LYS A 65 -11.576 2.654 7.856 1.00 61.25 H new ATOM 0 HG2 LYS A 65 -12.782 0.264 7.189 1.00 33.22 H new ATOM 0 HG3 LYS A 65 -13.158 1.269 5.803 1.00 33.22 H new ATOM 0 HD2 LYS A 65 -10.840 1.744 5.380 1.00 71.12 H new ATOM 0 HD3 LYS A 65 -10.348 1.146 6.952 1.00 71.12 H new ATOM 0 HE2 LYS A 65 -11.058 -1.147 6.296 1.00 50.43 H new ATOM 0 HE3 LYS A 65 -11.533 -0.545 4.720 1.00 50.43 H new ATOM 0 HZ1 LYS A 65 -9.352 -1.544 4.655 1.00 71.51 H new ATOM 0 HZ2 LYS A 65 -9.241 0.115 4.311 1.00 71.51 H new ATOM 0 HZ3 LYS A 65 -8.781 -0.469 5.838 1.00 71.51 H new ATOM 225 N GLN A 66 -13.221 3.962 10.278 1.00 1.04 N ATOM 226 CA GLN A 66 -12.695 4.675 11.425 1.00 53.25 C ATOM 227 C GLN A 66 -13.114 3.961 12.674 1.00 34.04 C ATOM 228 O GLN A 66 -12.310 3.697 13.542 1.00 73.11 O ATOM 229 CB GLN A 66 -13.203 6.111 11.432 1.00 12.24 C ATOM 230 CG GLN A 66 -12.941 6.809 10.124 1.00 23.33 C ATOM 231 CD GLN A 66 -11.476 7.056 9.876 1.00 5.12 C ATOM 232 OE1 GLN A 66 -10.753 6.038 9.487 1.00 31.42 O flip ATOM 233 NE2 GLN A 66 -10.973 8.139 10.165 1.00 5.54 N flip ATOM 0 H GLN A 66 -13.928 4.473 9.749 1.00 1.04 H new ATOM 0 HA GLN A 66 -11.607 4.704 11.373 1.00 53.25 H new ATOM 0 HB2 GLN A 66 -14.273 6.116 11.637 1.00 12.24 H new ATOM 0 HB3 GLN A 66 -12.721 6.662 12.240 1.00 12.24 H new ATOM 0 HG2 GLN A 66 -13.346 6.208 9.310 1.00 23.33 H new ATOM 0 HG3 GLN A 66 -13.472 7.761 10.113 1.00 23.33 H new ATOM 0 HE21 GLN A 66 -11.566 8.913 10.465 1.00 5.54 H new ATOM 0 HE22 GLN A 66 -9.963 8.264 10.105 1.00 5.54 H new ATOM 242 N GLN A 67 -14.352 3.547 12.689 1.00 32.54 N ATOM 243 CA GLN A 67 -14.922 2.885 13.833 1.00 65.05 C ATOM 244 C GLN A 67 -14.335 1.502 13.970 1.00 2.24 C ATOM 245 O GLN A 67 -13.877 1.119 15.032 1.00 3.24 O ATOM 246 CB GLN A 67 -16.426 2.801 13.678 1.00 0.23 C ATOM 247 CG GLN A 67 -17.062 4.150 13.410 1.00 73.21 C ATOM 248 CD GLN A 67 -18.548 4.082 13.166 1.00 55.25 C ATOM 249 OE1 GLN A 67 -19.039 4.979 12.357 1.00 22.51 O flip ATOM 250 NE2 GLN A 67 -19.255 3.217 13.685 1.00 30.12 N flip ATOM 0 H GLN A 67 -14.996 3.659 11.906 1.00 32.54 H new ATOM 0 HA GLN A 67 -14.690 3.456 14.732 1.00 65.05 H new ATOM 0 HB2 GLN A 67 -16.666 2.122 12.860 1.00 0.23 H new ATOM 0 HB3 GLN A 67 -16.857 2.374 14.583 1.00 0.23 H new ATOM 0 HG2 GLN A 67 -16.872 4.806 14.259 1.00 73.21 H new ATOM 0 HG3 GLN A 67 -16.581 4.603 12.543 1.00 73.21 H new ATOM 0 HE21 GLN A 67 -18.840 2.529 14.314 1.00 30.12 H new ATOM 0 HE22 GLN A 67 -20.255 3.189 13.486 1.00 30.12 H new ATOM 259 N ALA A 68 -14.279 0.794 12.859 1.00 12.22 N ATOM 260 CA ALA A 68 -13.797 -0.568 12.816 1.00 74.40 C ATOM 261 C ALA A 68 -12.317 -0.665 13.179 1.00 14.13 C ATOM 262 O ALA A 68 -11.875 -1.657 13.766 1.00 60.40 O ATOM 263 CB ALA A 68 -14.048 -1.153 11.442 1.00 14.44 C ATOM 0 H ALA A 68 -14.571 1.155 11.951 1.00 12.22 H new ATOM 0 HA ALA A 68 -14.345 -1.143 13.563 1.00 74.40 H new ATOM 0 HB1 ALA A 68 -13.684 -2.180 11.412 1.00 14.44 H new ATOM 0 HB2 ALA A 68 -15.117 -1.141 11.231 1.00 14.44 H new ATOM 0 HB3 ALA A 68 -13.524 -0.560 10.693 1.00 14.44 H new ATOM 269 N LEU A 69 -11.561 0.353 12.850 1.00 21.14 N ATOM 270 CA LEU A 69 -10.143 0.352 13.132 1.00 62.51 C ATOM 271 C LEU A 69 -9.859 0.855 14.521 1.00 73.02 C ATOM 272 O LEU A 69 -9.095 0.231 15.274 1.00 74.13 O ATOM 273 CB LEU A 69 -9.391 1.160 12.101 1.00 72.52 C ATOM 274 CG LEU A 69 -9.372 0.566 10.698 1.00 4.52 C ATOM 275 CD1 LEU A 69 -8.636 1.477 9.766 1.00 75.32 C ATOM 276 CD2 LEU A 69 -8.734 -0.807 10.713 1.00 61.30 C ATOM 0 H LEU A 69 -11.902 1.195 12.386 1.00 21.14 H new ATOM 0 HA LEU A 69 -9.794 -0.679 13.078 1.00 62.51 H new ATOM 0 HB2 LEU A 69 -9.832 2.155 12.051 1.00 72.52 H new ATOM 0 HB3 LEU A 69 -8.362 1.284 12.440 1.00 72.52 H new ATOM 0 HG LEU A 69 -10.399 0.462 10.347 1.00 4.52 H new ATOM 0 HD11 LEU A 69 -8.627 1.044 8.766 1.00 75.32 H new ATOM 0 HD12 LEU A 69 -9.133 2.447 9.738 1.00 75.32 H new ATOM 0 HD13 LEU A 69 -7.611 1.604 10.115 1.00 75.32 H new ATOM 0 HD21 LEU A 69 -8.729 -1.217 9.703 1.00 61.30 H new ATOM 0 HD22 LEU A 69 -7.710 -0.728 11.078 1.00 61.30 H new ATOM 0 HD23 LEU A 69 -9.303 -1.466 11.369 1.00 61.30 H new ATOM 288 N MET A 70 -10.479 1.965 14.886 1.00 30.01 N ATOM 289 CA MET A 70 -10.317 2.522 16.222 1.00 43.00 C ATOM 290 C MET A 70 -10.888 1.597 17.276 1.00 63.13 C ATOM 291 O MET A 70 -10.527 1.683 18.449 1.00 50.03 O ATOM 292 CB MET A 70 -10.929 3.889 16.307 1.00 15.20 C ATOM 293 CG MET A 70 -10.272 4.917 15.397 1.00 21.50 C ATOM 294 SD MET A 70 -8.633 5.494 15.935 1.00 62.43 S ATOM 295 CE MET A 70 -7.563 4.145 15.426 1.00 33.24 C ATOM 0 H MET A 70 -11.099 2.499 14.277 1.00 30.01 H new ATOM 0 HA MET A 70 -9.249 2.620 16.418 1.00 43.00 H new ATOM 0 HB2 MET A 70 -11.987 3.819 16.055 1.00 15.20 H new ATOM 0 HB3 MET A 70 -10.869 4.240 17.337 1.00 15.20 H new ATOM 0 HG2 MET A 70 -10.179 4.488 14.399 1.00 21.50 H new ATOM 0 HG3 MET A 70 -10.933 5.779 15.313 1.00 21.50 H new ATOM 0 HE1 MET A 70 -6.681 4.548 14.928 1.00 33.24 H new ATOM 0 HE2 MET A 70 -7.256 3.574 16.302 1.00 33.24 H new ATOM 0 HE3 MET A 70 -8.102 3.493 14.738 1.00 33.24 H new ATOM 305 N LYS A 71 -11.794 0.727 16.853 1.00 0.23 N ATOM 306 CA LYS A 71 -12.299 -0.361 17.680 1.00 15.31 C ATOM 307 C LYS A 71 -11.131 -1.148 18.265 1.00 0.33 C ATOM 308 O LYS A 71 -11.034 -1.304 19.472 1.00 41.04 O ATOM 309 CB LYS A 71 -13.160 -1.291 16.825 1.00 53.14 C ATOM 310 CG LYS A 71 -13.678 -2.545 17.529 1.00 65.31 C ATOM 311 CD LYS A 71 -14.397 -3.463 16.548 1.00 31.24 C ATOM 312 CE LYS A 71 -15.694 -2.854 16.025 1.00 24.43 C ATOM 313 NZ LYS A 71 -16.742 -2.796 17.067 1.00 60.23 N1+ ATOM 0 H LYS A 71 -12.203 0.756 15.919 1.00 0.23 H new ATOM 0 HA LYS A 71 -12.899 0.051 18.491 1.00 15.31 H new ATOM 0 HB2 LYS A 71 -14.015 -0.726 16.453 1.00 53.14 H new ATOM 0 HB3 LYS A 71 -12.578 -1.598 15.956 1.00 53.14 H new ATOM 0 HG2 LYS A 71 -12.846 -3.078 17.989 1.00 65.31 H new ATOM 0 HG3 LYS A 71 -14.358 -2.261 18.332 1.00 65.31 H new ATOM 0 HD2 LYS A 71 -13.737 -3.681 15.708 1.00 31.24 H new ATOM 0 HD3 LYS A 71 -14.616 -4.412 17.037 1.00 31.24 H new ATOM 0 HE2 LYS A 71 -15.497 -1.848 15.653 1.00 24.43 H new ATOM 0 HE3 LYS A 71 -16.055 -3.441 15.181 1.00 24.43 H new ATOM 0 HZ1 LYS A 71 -17.639 -2.487 16.641 1.00 60.23 H new ATOM 0 HZ2 LYS A 71 -16.865 -3.739 17.488 1.00 60.23 H new ATOM 0 HZ3 LYS A 71 -16.460 -2.121 17.806 1.00 60.23 H new ATOM 327 N GLU A 72 -10.193 -1.537 17.398 1.00 63.13 N ATOM 328 CA GLU A 72 -9.058 -2.366 17.810 1.00 53.01 C ATOM 329 C GLU A 72 -8.097 -1.572 18.672 1.00 21.01 C ATOM 330 O GLU A 72 -7.356 -2.129 19.481 1.00 23.22 O ATOM 331 CB GLU A 72 -8.299 -2.882 16.600 1.00 13.04 C ATOM 332 CG GLU A 72 -9.147 -3.590 15.577 1.00 11.55 C ATOM 333 CD GLU A 72 -8.317 -4.176 14.477 1.00 13.32 C ATOM 334 OE1 GLU A 72 -7.518 -3.436 13.848 1.00 4.24 O1- ATOM 335 OE2 GLU A 72 -8.422 -5.390 14.223 1.00 65.01 O ATOM 0 H GLU A 72 -10.197 -1.292 16.408 1.00 63.13 H new ATOM 0 HA GLU A 72 -9.459 -3.204 18.379 1.00 53.01 H new ATOM 0 HB2 GLU A 72 -7.798 -2.042 16.118 1.00 13.04 H new ATOM 0 HB3 GLU A 72 -7.520 -3.564 16.941 1.00 13.04 H new ATOM 0 HG2 GLU A 72 -9.718 -4.381 16.063 1.00 11.55 H new ATOM 0 HG3 GLU A 72 -9.868 -2.890 15.155 1.00 11.55 H new ATOM 342 N LYS A 73 -8.108 -0.266 18.487 1.00 30.45 N ATOM 343 CA LYS A 73 -7.224 0.626 19.207 1.00 31.31 C ATOM 344 C LYS A 73 -7.813 0.878 20.615 1.00 73.11 C ATOM 345 O LYS A 73 -7.134 1.351 21.518 1.00 43.11 O ATOM 346 CB LYS A 73 -7.067 1.932 18.392 1.00 15.22 C ATOM 347 CG LYS A 73 -5.744 2.700 18.569 1.00 42.35 C ATOM 348 CD LYS A 73 -5.566 3.327 19.939 1.00 40.12 C ATOM 349 CE LYS A 73 -4.244 4.070 20.052 1.00 41.10 C ATOM 350 NZ LYS A 73 -4.152 5.208 19.108 1.00 11.42 N1+ ATOM 0 H LYS A 73 -8.732 0.206 17.832 1.00 30.45 H new ATOM 0 HA LYS A 73 -6.233 0.191 19.334 1.00 31.31 H new ATOM 0 HB2 LYS A 73 -7.182 1.690 17.335 1.00 15.22 H new ATOM 0 HB3 LYS A 73 -7.887 2.600 18.657 1.00 15.22 H new ATOM 0 HG2 LYS A 73 -4.914 2.018 18.383 1.00 42.35 H new ATOM 0 HG3 LYS A 73 -5.688 3.484 17.813 1.00 42.35 H new ATOM 0 HD2 LYS A 73 -6.388 4.016 20.133 1.00 40.12 H new ATOM 0 HD3 LYS A 73 -5.613 2.551 20.703 1.00 40.12 H new ATOM 0 HE2 LYS A 73 -4.123 4.437 21.071 1.00 41.10 H new ATOM 0 HE3 LYS A 73 -3.424 3.377 19.863 1.00 41.10 H new ATOM 0 HZ1 LYS A 73 -3.324 5.791 19.347 1.00 11.42 H new ATOM 0 HZ2 LYS A 73 -4.053 4.847 18.138 1.00 11.42 H new ATOM 0 HZ3 LYS A 73 -5.014 5.786 19.176 1.00 11.42 H new ATOM 364 N GLY A 74 -9.071 0.529 20.793 1.00 61.43 N ATOM 365 CA GLY A 74 -9.678 0.646 22.089 1.00 24.14 C ATOM 366 C GLY A 74 -10.659 1.781 22.207 1.00 0.32 C ATOM 367 O GLY A 74 -11.203 2.018 23.288 1.00 54.31 O ATOM 0 H GLY A 74 -9.682 0.167 20.061 1.00 61.43 H new ATOM 0 HA2 GLY A 74 -10.189 -0.288 22.325 1.00 24.14 H new ATOM 0 HA3 GLY A 74 -8.894 0.778 22.835 1.00 24.14 H new ATOM 371 N LEU A 75 -10.915 2.477 21.114 1.00 74.12 N ATOM 372 CA LEU A 75 -11.863 3.585 21.143 1.00 61.24 C ATOM 373 C LEU A 75 -13.268 3.042 21.158 1.00 22.33 C ATOM 374 O LEU A 75 -14.144 3.519 21.885 1.00 72.11 O ATOM 375 CB LEU A 75 -11.687 4.546 19.960 1.00 75.23 C ATOM 376 CG LEU A 75 -10.434 5.434 19.956 1.00 1.41 C ATOM 377 CD1 LEU A 75 -9.169 4.648 19.670 1.00 11.43 C ATOM 378 CD2 LEU A 75 -10.605 6.559 18.972 1.00 35.14 C ATOM 0 H LEU A 75 -10.488 2.301 20.205 1.00 74.12 H new ATOM 0 HA LEU A 75 -11.668 4.158 22.049 1.00 61.24 H new ATOM 0 HB2 LEU A 75 -11.686 3.956 19.043 1.00 75.23 H new ATOM 0 HB3 LEU A 75 -12.561 5.196 19.920 1.00 75.23 H new ATOM 0 HG LEU A 75 -10.320 5.850 20.957 1.00 1.41 H new ATOM 0 HD11 LEU A 75 -8.312 5.322 19.678 1.00 11.43 H new ATOM 0 HD12 LEU A 75 -9.036 3.882 20.434 1.00 11.43 H new ATOM 0 HD13 LEU A 75 -9.248 4.174 18.692 1.00 11.43 H new ATOM 0 HD21 LEU A 75 -9.712 7.184 18.975 1.00 35.14 H new ATOM 0 HD22 LEU A 75 -10.757 6.149 17.974 1.00 35.14 H new ATOM 0 HD23 LEU A 75 -11.470 7.160 19.253 1.00 35.14 H new ATOM 390 N PHE A 76 -13.470 2.024 20.380 1.00 64.33 N ATOM 391 CA PHE A 76 -14.736 1.362 20.296 1.00 21.21 C ATOM 392 C PHE A 76 -14.594 0.000 20.923 1.00 40.51 C ATOM 393 O PHE A 76 -14.011 -0.903 20.339 1.00 23.25 O ATOM 394 CB PHE A 76 -15.219 1.263 18.836 1.00 14.22 C ATOM 395 CG PHE A 76 -15.458 2.601 18.182 1.00 32.14 C ATOM 396 CD1 PHE A 76 -16.682 3.233 18.308 1.00 74.20 C ATOM 397 CD2 PHE A 76 -14.458 3.230 17.453 1.00 25.43 C ATOM 398 CE1 PHE A 76 -16.907 4.463 17.724 1.00 33.04 C ATOM 399 CE2 PHE A 76 -14.678 4.460 16.871 1.00 42.22 C ATOM 400 CZ PHE A 76 -15.902 5.075 17.003 1.00 71.11 C ATOM 0 H PHE A 76 -12.751 1.624 19.777 1.00 64.33 H new ATOM 0 HA PHE A 76 -15.491 1.936 20.832 1.00 21.21 H new ATOM 0 HB2 PHE A 76 -14.479 0.712 18.255 1.00 14.22 H new ATOM 0 HB3 PHE A 76 -16.142 0.685 18.807 1.00 14.22 H new ATOM 0 HD1 PHE A 76 -17.472 2.758 18.871 1.00 74.20 H new ATOM 0 HD2 PHE A 76 -13.497 2.750 17.341 1.00 25.43 H new ATOM 0 HE1 PHE A 76 -17.867 4.945 17.831 1.00 33.04 H new ATOM 0 HE2 PHE A 76 -13.890 4.941 16.311 1.00 42.22 H new ATOM 0 HZ PHE A 76 -16.076 6.036 16.542 1.00 71.11 H new HETATM 410 N NH2 A 77 -15.026 -0.124 22.134 1.00 64.44 N TER 413 NH2 A 77