USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 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 33 HIS : no HD1:sc= -0.225 X(o=-0.23,f=-0.46) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -158:sc= 1.01 (180deg=0.748) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0345 USER MOD Single : A 4 LYS NZ :NH3+ -144:sc= -2.43! (180deg=-4.6!) USER MOD Single : A 9 THR OG1 : rot 55:sc= 1.41 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.571 K(o=0.57,f=-7.4!) USER MOD Single : A 17 LYS NZ :NH3+ -147:sc= 0.697 (180deg=0.00812!) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.113 (180deg=-0.508) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= -0.713 (180deg=-1.48) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 170:sc= -0.307 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 148:sc= 1.31 (180deg=0.00935) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.718 14.879 -6.962 1.00 0.00 N ATOM 2 CA ALA A 1 -10.372 13.705 -6.344 1.00 0.00 C ATOM 3 C ALA A 1 -9.339 12.852 -5.626 1.00 0.00 C ATOM 4 O ALA A 1 -8.263 13.340 -5.281 1.00 0.00 O ATOM 5 CB ALA A 1 -11.107 12.890 -7.401 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.423 15.627 -7.118 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.971 15.233 -6.330 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.299 14.603 -7.873 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.103 14.051 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.583 12.029 -6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.867 13.511 -7.876 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.398 12.546 -8.154 1.00 0.00 H new ATOM 13 N THR A 2 -9.660 11.589 -5.405 1.00 0.00 N ATOM 14 CA THR A 2 -8.753 10.678 -4.731 1.00 0.00 C ATOM 15 C THR A 2 -8.934 9.262 -5.262 1.00 0.00 C ATOM 16 O THR A 2 -9.970 8.629 -5.056 1.00 0.00 O ATOM 17 CB THR A 2 -8.977 10.694 -3.206 1.00 0.00 C ATOM 18 OG1 THR A 2 -8.914 12.042 -2.723 1.00 0.00 O ATOM 19 CG2 THR A 2 -7.931 9.848 -2.492 1.00 0.00 C ATOM 0 H THR A 2 -10.547 11.170 -5.684 1.00 0.00 H new ATOM 0 HA THR A 2 -7.735 11.012 -4.933 1.00 0.00 H new ATOM 0 HB THR A 2 -9.961 10.273 -3.000 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.058 12.049 -1.754 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.112 9.876 -1.417 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.994 8.818 -2.844 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.937 10.243 -2.703 1.00 0.00 H new ATOM 27 N CYS A 3 -7.917 8.785 -5.951 1.00 0.00 N ATOM 28 CA CYS A 3 -7.924 7.459 -6.529 1.00 0.00 C ATOM 29 C CYS A 3 -7.335 6.454 -5.549 1.00 0.00 C ATOM 30 O CYS A 3 -6.340 6.736 -4.877 1.00 0.00 O ATOM 31 CB CYS A 3 -7.150 7.466 -7.851 1.00 0.00 C ATOM 32 SG CYS A 3 -8.040 8.273 -9.222 1.00 0.00 S ATOM 0 H CYS A 3 -7.060 9.309 -6.126 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.952 7.160 -6.736 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.197 7.973 -7.700 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.923 6.438 -8.133 1.00 0.00 H new ATOM 37 N LYS A 4 -7.962 5.291 -5.459 1.00 0.00 N ATOM 38 CA LYS A 4 -7.516 4.247 -4.550 1.00 0.00 C ATOM 39 C LYS A 4 -7.563 2.889 -5.229 1.00 0.00 C ATOM 40 O LYS A 4 -8.589 2.498 -5.786 1.00 0.00 O ATOM 41 CB LYS A 4 -8.398 4.232 -3.301 1.00 0.00 C ATOM 42 CG LYS A 4 -8.034 3.146 -2.299 1.00 0.00 C ATOM 43 CD LYS A 4 -9.031 3.074 -1.149 1.00 0.00 C ATOM 44 CE LYS A 4 -10.343 2.404 -1.558 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.139 3.226 -2.514 1.00 0.00 N ATOM 0 H LYS A 4 -8.786 5.046 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.486 4.457 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.331 5.203 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.437 4.099 -3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.996 2.182 -2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.037 3.337 -1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.587 2.522 -0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.238 4.081 -0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.126 1.437 -2.011 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.940 2.211 -0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.152 3.111 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.877 4.227 -2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.944 2.914 -3.487 1.00 0.00 H new ATOM 59 N ALA A 5 -6.449 2.184 -5.161 1.00 0.00 N ATOM 60 CA ALA A 5 -6.315 0.862 -5.750 1.00 0.00 C ATOM 61 C ALA A 5 -5.109 0.172 -5.143 1.00 0.00 C ATOM 62 O ALA A 5 -4.106 0.823 -4.858 1.00 0.00 O ATOM 63 CB ALA A 5 -6.172 0.957 -7.263 1.00 0.00 C ATOM 0 H ALA A 5 -5.605 2.514 -4.693 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.212 0.280 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.073 -0.044 -7.683 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.054 1.441 -7.682 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.286 1.543 -7.509 1.00 0.00 H new ATOM 69 N GLU A 6 -5.210 -1.127 -4.923 1.00 0.00 N ATOM 70 CA GLU A 6 -4.120 -1.879 -4.330 1.00 0.00 C ATOM 71 C GLU A 6 -2.925 -1.919 -5.265 1.00 0.00 C ATOM 72 O GLU A 6 -3.080 -1.989 -6.487 1.00 0.00 O ATOM 73 CB GLU A 6 -4.562 -3.298 -3.989 1.00 0.00 C ATOM 74 CG GLU A 6 -5.892 -3.356 -3.262 1.00 0.00 C ATOM 75 CD GLU A 6 -6.264 -4.761 -2.852 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.480 -5.692 -3.134 1.00 0.00 O ATOM 77 OE2 GLU A 6 -7.331 -4.939 -2.234 1.00 0.00 O ATOM 0 H GLU A 6 -6.036 -1.682 -5.146 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.828 -1.375 -3.409 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.633 -3.879 -4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.798 -3.770 -3.372 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.847 -2.722 -2.376 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.672 -2.950 -3.905 1.00 0.00 H new ATOM 84 N CYS A 7 -1.741 -1.863 -4.681 1.00 0.00 N ATOM 85 CA CYS A 7 -0.503 -1.890 -5.448 1.00 0.00 C ATOM 86 C CYS A 7 -0.430 -3.170 -6.278 1.00 0.00 C ATOM 87 O CYS A 7 -0.592 -4.270 -5.749 1.00 0.00 O ATOM 88 CB CYS A 7 0.710 -1.796 -4.516 1.00 0.00 C ATOM 89 SG CYS A 7 2.298 -1.555 -5.384 1.00 0.00 S ATOM 0 H CYS A 7 -1.608 -1.798 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.491 -1.030 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.558 -0.970 -3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.768 -2.707 -3.920 1.00 0.00 H new ATOM 94 N PRO A 8 -0.205 -3.039 -7.597 1.00 0.00 N ATOM 95 CA PRO A 8 -0.128 -4.187 -8.509 1.00 0.00 C ATOM 96 C PRO A 8 0.958 -5.177 -8.105 1.00 0.00 C ATOM 97 O PRO A 8 0.766 -6.389 -8.168 1.00 0.00 O ATOM 98 CB PRO A 8 0.204 -3.552 -9.865 1.00 0.00 C ATOM 99 CG PRO A 8 -0.237 -2.134 -9.744 1.00 0.00 C ATOM 100 CD PRO A 8 -0.028 -1.760 -8.305 1.00 0.00 C ATOM 0 HA PRO A 8 -1.053 -4.764 -8.511 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.270 -3.617 -10.081 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.317 -4.060 -10.677 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.341 -1.487 -10.404 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.284 -2.025 -10.028 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.964 -1.341 -8.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.750 -1.013 -7.974 1.00 0.00 H new ATOM 108 N THR A 9 2.096 -4.650 -7.684 1.00 0.00 N ATOM 109 CA THR A 9 3.214 -5.474 -7.261 1.00 0.00 C ATOM 110 C THR A 9 3.106 -5.834 -5.780 1.00 0.00 C ATOM 111 O THR A 9 4.056 -5.660 -5.018 1.00 0.00 O ATOM 112 CB THR A 9 4.549 -4.755 -7.528 1.00 0.00 C ATOM 113 OG1 THR A 9 4.424 -3.360 -7.211 1.00 0.00 O ATOM 114 CG2 THR A 9 4.969 -4.914 -8.981 1.00 0.00 C ATOM 0 H THR A 9 2.269 -3.647 -7.626 1.00 0.00 H new ATOM 0 HA THR A 9 3.184 -6.395 -7.843 1.00 0.00 H new ATOM 0 HB THR A 9 5.313 -5.206 -6.895 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.108 -3.261 -6.289 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.915 -4.398 -9.145 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.089 -5.973 -9.211 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.205 -4.486 -9.630 1.00 0.00 H new ATOM 122 N TRP A 10 1.943 -6.328 -5.377 1.00 0.00 N ATOM 123 CA TRP A 10 1.719 -6.702 -3.991 1.00 0.00 C ATOM 124 C TRP A 10 0.914 -7.993 -3.910 1.00 0.00 C ATOM 125 O TRP A 10 -0.235 -8.050 -4.351 1.00 0.00 O ATOM 126 CB TRP A 10 0.975 -5.583 -3.258 1.00 0.00 C ATOM 127 CG TRP A 10 0.957 -5.753 -1.771 1.00 0.00 C ATOM 128 CD1 TRP A 10 -0.045 -6.291 -1.018 1.00 0.00 C ATOM 129 CD2 TRP A 10 1.984 -5.359 -0.855 1.00 0.00 C ATOM 130 NE1 TRP A 10 0.304 -6.270 0.312 1.00 0.00 N ATOM 131 CE2 TRP A 10 1.546 -5.703 0.438 1.00 0.00 C ATOM 132 CE3 TRP A 10 3.234 -4.756 -1.006 1.00 0.00 C ATOM 133 CZ2 TRP A 10 2.320 -5.459 1.574 1.00 0.00 C ATOM 134 CZ3 TRP A 10 3.996 -4.515 0.118 1.00 0.00 C ATOM 135 CH2 TRP A 10 3.537 -4.867 1.392 1.00 0.00 C ATOM 0 H TRP A 10 1.142 -6.478 -5.991 1.00 0.00 H new ATOM 0 HA TRP A 10 2.687 -6.861 -3.516 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.441 -4.628 -3.501 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.051 -5.540 -3.623 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.975 -6.677 -1.409 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.268 -6.620 1.080 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.598 -4.483 -1.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.969 -5.728 2.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.963 -4.047 0.013 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.160 -4.666 2.251 1.00 0.00 H new ATOM 146 N ASP A 11 1.527 -9.022 -3.350 1.00 0.00 N ATOM 147 CA ASP A 11 0.885 -10.324 -3.210 1.00 0.00 C ATOM 148 C ASP A 11 1.301 -10.970 -1.893 1.00 0.00 C ATOM 149 O ASP A 11 1.350 -12.191 -1.762 1.00 0.00 O ATOM 150 CB ASP A 11 1.277 -11.233 -4.383 1.00 0.00 C ATOM 151 CG ASP A 11 2.753 -11.602 -4.371 1.00 0.00 C ATOM 152 OD1 ASP A 11 3.598 -10.684 -4.274 1.00 0.00 O ATOM 153 OD2 ASP A 11 3.065 -12.807 -4.464 1.00 0.00 O ATOM 0 H ASP A 11 2.477 -8.983 -2.981 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.196 -10.186 -3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.679 -12.143 -4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.039 -10.732 -5.321 1.00 0.00 H new ATOM 158 N SER A 12 1.595 -10.136 -0.910 1.00 0.00 N ATOM 159 CA SER A 12 2.012 -10.622 0.394 1.00 0.00 C ATOM 160 C SER A 12 1.226 -9.944 1.510 1.00 0.00 C ATOM 161 O SER A 12 0.585 -8.914 1.297 1.00 0.00 O ATOM 162 CB SER A 12 3.510 -10.381 0.586 1.00 0.00 C ATOM 163 OG SER A 12 4.268 -11.033 -0.419 1.00 0.00 O ATOM 0 H SER A 12 1.553 -9.120 -0.990 1.00 0.00 H new ATOM 0 HA SER A 12 1.810 -11.692 0.439 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.715 -9.311 0.562 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.816 -10.742 1.568 1.00 0.00 H new ATOM 0 HG SER A 12 5.222 -10.861 -0.273 1.00 0.00 H new ATOM 169 N VAL A 13 1.284 -10.526 2.700 1.00 0.00 N ATOM 170 CA VAL A 13 0.586 -9.977 3.851 1.00 0.00 C ATOM 171 C VAL A 13 1.370 -8.801 4.422 1.00 0.00 C ATOM 172 O VAL A 13 2.553 -8.923 4.738 1.00 0.00 O ATOM 173 CB VAL A 13 0.384 -11.046 4.949 1.00 0.00 C ATOM 174 CG1 VAL A 13 -0.373 -10.472 6.137 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.343 -12.259 4.386 1.00 0.00 C ATOM 0 H VAL A 13 1.808 -11.379 2.892 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.395 -9.639 3.518 1.00 0.00 H new ATOM 0 HB VAL A 13 1.367 -11.363 5.297 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.501 -11.245 6.895 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.190 -9.640 6.560 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.351 -10.119 5.809 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.476 -13.001 5.173 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.318 -11.955 4.005 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.244 -12.691 3.576 1.00 0.00 H new ATOM 185 N CYS A 14 0.705 -7.663 4.535 1.00 0.00 N ATOM 186 CA CYS A 14 1.330 -6.457 5.055 1.00 0.00 C ATOM 187 C CYS A 14 1.540 -6.543 6.561 1.00 0.00 C ATOM 188 O CYS A 14 0.597 -6.770 7.322 1.00 0.00 O ATOM 189 CB CYS A 14 0.476 -5.237 4.719 1.00 0.00 C ATOM 190 SG CYS A 14 0.976 -3.718 5.584 1.00 0.00 S ATOM 0 H CYS A 14 -0.274 -7.549 4.272 1.00 0.00 H new ATOM 0 HA CYS A 14 2.307 -6.358 4.583 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.520 -5.061 3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.563 -5.456 4.964 1.00 0.00 H new ATOM 195 N ILE A 15 2.782 -6.353 6.978 1.00 0.00 N ATOM 196 CA ILE A 15 3.139 -6.395 8.389 1.00 0.00 C ATOM 197 C ILE A 15 3.307 -4.974 8.930 1.00 0.00 C ATOM 198 O ILE A 15 3.168 -4.723 10.127 1.00 0.00 O ATOM 199 CB ILE A 15 4.447 -7.197 8.609 1.00 0.00 C ATOM 200 CG1 ILE A 15 4.337 -8.590 7.976 1.00 0.00 C ATOM 201 CG2 ILE A 15 4.773 -7.314 10.094 1.00 0.00 C ATOM 202 CD1 ILE A 15 3.212 -9.436 8.541 1.00 0.00 C ATOM 0 H ILE A 15 3.567 -6.167 6.354 1.00 0.00 H new ATOM 0 HA ILE A 15 2.334 -6.895 8.927 1.00 0.00 H new ATOM 0 HB ILE A 15 5.259 -6.656 8.124 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.191 -8.479 6.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.281 -9.117 8.116 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.695 -7.881 10.220 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.898 -6.318 10.519 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.959 -7.827 10.606 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.200 -10.405 8.043 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.367 -9.580 9.610 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.260 -8.932 8.377 1.00 0.00 H new ATOM 214 N ASN A 16 3.610 -4.045 8.030 1.00 0.00 N ATOM 215 CA ASN A 16 3.808 -2.650 8.399 1.00 0.00 C ATOM 216 C ASN A 16 3.435 -1.747 7.225 1.00 0.00 C ATOM 217 O ASN A 16 3.465 -2.180 6.076 1.00 0.00 O ATOM 218 CB ASN A 16 5.270 -2.427 8.818 1.00 0.00 C ATOM 219 CG ASN A 16 5.524 -1.061 9.437 1.00 0.00 C ATOM 220 OD1 ASN A 16 5.491 -0.036 8.758 1.00 0.00 O ATOM 221 ND2 ASN A 16 5.779 -1.040 10.735 1.00 0.00 N ATOM 0 H ASN A 16 3.724 -4.235 7.034 1.00 0.00 H new ATOM 0 HA ASN A 16 3.165 -2.401 9.243 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.556 -3.199 9.532 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.912 -2.546 7.945 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.957 -0.153 11.206 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.798 -1.911 11.265 1.00 0.00 H new ATOM 228 N LYS A 17 3.073 -0.505 7.521 1.00 0.00 N ATOM 229 CA LYS A 17 2.681 0.460 6.495 1.00 0.00 C ATOM 230 C LYS A 17 3.845 0.774 5.547 1.00 0.00 C ATOM 231 O LYS A 17 3.627 1.077 4.374 1.00 0.00 O ATOM 232 CB LYS A 17 2.182 1.750 7.158 1.00 0.00 C ATOM 233 CG LYS A 17 1.438 2.688 6.216 1.00 0.00 C ATOM 234 CD LYS A 17 1.035 3.977 6.922 1.00 0.00 C ATOM 235 CE LYS A 17 0.117 4.836 6.062 1.00 0.00 C ATOM 236 NZ LYS A 17 0.750 5.227 4.776 1.00 0.00 N ATOM 0 H LYS A 17 3.042 -0.137 8.472 1.00 0.00 H new ATOM 0 HA LYS A 17 1.878 0.019 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.524 1.488 7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.034 2.280 7.583 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.070 2.922 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.549 2.189 5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.533 3.735 7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.929 4.545 7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.804 4.289 5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.160 5.733 6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.414 6.171 4.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.784 5.247 4.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.496 4.537 4.040 1.00 0.00 H new ATOM 250 N LYS A 18 5.073 0.710 6.074 1.00 0.00 N ATOM 251 CA LYS A 18 6.286 1.000 5.296 1.00 0.00 C ATOM 252 C LYS A 18 6.299 0.260 3.942 1.00 0.00 C ATOM 253 O LYS A 18 6.361 0.912 2.896 1.00 0.00 O ATOM 254 CB LYS A 18 7.533 0.654 6.125 1.00 0.00 C ATOM 255 CG LYS A 18 8.850 1.062 5.482 1.00 0.00 C ATOM 256 CD LYS A 18 8.999 2.574 5.418 1.00 0.00 C ATOM 257 CE LYS A 18 10.397 2.976 4.974 1.00 0.00 C ATOM 258 NZ LYS A 18 11.441 2.503 5.926 1.00 0.00 N ATOM 0 H LYS A 18 5.255 0.458 7.045 1.00 0.00 H new ATOM 0 HA LYS A 18 6.292 2.066 5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.453 1.138 7.098 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.548 -0.421 6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.679 0.638 6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.908 0.648 4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.264 2.985 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.789 3.004 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.596 2.565 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.452 4.061 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.315 3.048 5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.107 2.636 6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.631 1.494 5.760 1.00 0.00 H new ATOM 272 N PRO A 19 6.240 -1.097 3.927 1.00 0.00 N ATOM 273 CA PRO A 19 6.236 -1.882 2.678 1.00 0.00 C ATOM 274 C PRO A 19 5.184 -1.396 1.682 1.00 0.00 C ATOM 275 O PRO A 19 5.443 -1.293 0.480 1.00 0.00 O ATOM 276 CB PRO A 19 5.868 -3.287 3.161 1.00 0.00 C ATOM 277 CG PRO A 19 6.416 -3.350 4.536 1.00 0.00 C ATOM 278 CD PRO A 19 6.186 -1.983 5.111 1.00 0.00 C ATOM 0 HA PRO A 19 7.189 -1.812 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.789 -3.441 3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.304 -4.055 2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.913 -4.116 5.126 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.477 -3.600 4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.223 -1.917 5.618 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.950 -1.722 5.843 1.00 0.00 H new ATOM 286 N CYS A 20 3.997 -1.105 2.197 1.00 0.00 N ATOM 287 CA CYS A 20 2.891 -0.639 1.373 1.00 0.00 C ATOM 288 C CYS A 20 3.224 0.696 0.710 1.00 0.00 C ATOM 289 O CYS A 20 3.076 0.849 -0.503 1.00 0.00 O ATOM 290 CB CYS A 20 1.626 -0.508 2.225 1.00 0.00 C ATOM 291 SG CYS A 20 0.114 -0.142 1.279 1.00 0.00 S ATOM 0 H CYS A 20 3.775 -1.184 3.189 1.00 0.00 H new ATOM 0 HA CYS A 20 2.718 -1.371 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.478 -1.436 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.779 0.281 2.961 1.00 0.00 H new ATOM 296 N VAL A 21 3.690 1.655 1.506 1.00 0.00 N ATOM 297 CA VAL A 21 4.051 2.974 0.990 1.00 0.00 C ATOM 298 C VAL A 21 5.116 2.853 -0.096 1.00 0.00 C ATOM 299 O VAL A 21 5.073 3.560 -1.103 1.00 0.00 O ATOM 300 CB VAL A 21 4.566 3.903 2.113 1.00 0.00 C ATOM 301 CG1 VAL A 21 4.881 5.290 1.572 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.552 3.992 3.241 1.00 0.00 C ATOM 0 H VAL A 21 3.827 1.544 2.511 1.00 0.00 H new ATOM 0 HA VAL A 21 3.148 3.413 0.566 1.00 0.00 H new ATOM 0 HB VAL A 21 5.487 3.474 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.241 5.924 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.649 5.214 0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.979 5.727 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.933 4.650 4.022 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.614 4.391 2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.381 2.999 3.656 1.00 0.00 H new ATOM 312 N ALA A 22 6.061 1.943 0.107 1.00 0.00 N ATOM 313 CA ALA A 22 7.124 1.720 -0.864 1.00 0.00 C ATOM 314 C ALA A 22 6.542 1.243 -2.192 1.00 0.00 C ATOM 315 O ALA A 22 6.885 1.767 -3.257 1.00 0.00 O ATOM 316 CB ALA A 22 8.130 0.712 -0.328 1.00 0.00 C ATOM 0 H ALA A 22 6.113 1.348 0.934 1.00 0.00 H new ATOM 0 HA ALA A 22 7.641 2.664 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.918 0.557 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.567 1.091 0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.627 -0.234 -0.130 1.00 0.00 H new ATOM 322 N CYS A 23 5.647 0.264 -2.114 1.00 0.00 N ATOM 323 CA CYS A 23 4.995 -0.285 -3.298 1.00 0.00 C ATOM 324 C CYS A 23 4.172 0.795 -3.991 1.00 0.00 C ATOM 325 O CYS A 23 4.247 0.977 -5.206 1.00 0.00 O ATOM 326 CB CYS A 23 4.083 -1.451 -2.900 1.00 0.00 C ATOM 327 SG CYS A 23 3.648 -2.582 -4.266 1.00 0.00 S ATOM 0 H CYS A 23 5.355 -0.168 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 23 5.761 -0.646 -3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.573 -2.025 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.164 -1.047 -2.475 1.00 0.00 H new ATOM 332 N CYS A 24 3.388 1.507 -3.205 1.00 0.00 N ATOM 333 CA CYS A 24 2.538 2.566 -3.720 1.00 0.00 C ATOM 334 C CYS A 24 3.342 3.657 -4.418 1.00 0.00 C ATOM 335 O CYS A 24 2.967 4.110 -5.495 1.00 0.00 O ATOM 336 CB CYS A 24 1.705 3.150 -2.588 1.00 0.00 C ATOM 337 SG CYS A 24 0.488 1.971 -1.926 1.00 0.00 S ATOM 0 H CYS A 24 3.321 1.370 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 24 1.876 2.133 -4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.367 3.471 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.185 4.038 -2.947 1.00 0.00 H new ATOM 342 N LYS A 25 4.448 4.074 -3.817 1.00 0.00 N ATOM 343 CA LYS A 25 5.277 5.111 -4.417 1.00 0.00 C ATOM 344 C LYS A 25 5.888 4.637 -5.730 1.00 0.00 C ATOM 345 O LYS A 25 5.914 5.384 -6.707 1.00 0.00 O ATOM 346 CB LYS A 25 6.360 5.582 -3.450 1.00 0.00 C ATOM 347 CG LYS A 25 5.811 6.433 -2.316 1.00 0.00 C ATOM 348 CD LYS A 25 6.923 7.027 -1.469 1.00 0.00 C ATOM 349 CE LYS A 25 7.732 5.950 -0.772 1.00 0.00 C ATOM 350 NZ LYS A 25 8.832 6.532 0.041 1.00 0.00 N ATOM 0 H LYS A 25 4.789 3.716 -2.925 1.00 0.00 H new ATOM 0 HA LYS A 25 4.632 5.962 -4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.870 4.714 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.106 6.156 -4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.199 7.236 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.160 5.825 -1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.581 7.626 -2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.495 7.699 -0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.077 5.360 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.148 5.269 -1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.364 5.767 0.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.470 7.074 -0.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.432 7.162 0.765 1.00 0.00 H new ATOM 364 N LYS A 26 6.355 3.389 -5.775 1.00 0.00 N ATOM 365 CA LYS A 26 6.928 2.861 -7.010 1.00 0.00 C ATOM 366 C LYS A 26 5.827 2.644 -8.048 1.00 0.00 C ATOM 367 O LYS A 26 6.103 2.506 -9.241 1.00 0.00 O ATOM 368 CB LYS A 26 7.713 1.561 -6.784 1.00 0.00 C ATOM 369 CG LYS A 26 6.870 0.392 -6.304 1.00 0.00 C ATOM 370 CD LYS A 26 7.324 -0.927 -6.914 1.00 0.00 C ATOM 371 CE LYS A 26 6.670 -1.183 -8.270 1.00 0.00 C ATOM 372 NZ LYS A 26 7.056 -0.171 -9.295 1.00 0.00 N ATOM 0 H LYS A 26 6.348 2.739 -4.989 1.00 0.00 H new ATOM 0 HA LYS A 26 7.638 3.601 -7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.203 1.281 -7.716 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.500 1.749 -6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.926 0.327 -5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.825 0.569 -6.560 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.408 -0.919 -7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.082 -1.744 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.950 -2.176 -8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.586 -1.180 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.801 -0.520 -10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.554 0.721 -9.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.082 -0.007 -9.251 1.00 0.00 H new ATOM 386 N ALA A 27 4.581 2.614 -7.583 1.00 0.00 N ATOM 387 CA ALA A 27 3.431 2.432 -8.460 1.00 0.00 C ATOM 388 C ALA A 27 2.851 3.792 -8.851 1.00 0.00 C ATOM 389 O ALA A 27 1.827 3.874 -9.532 1.00 0.00 O ATOM 390 CB ALA A 27 2.372 1.571 -7.786 1.00 0.00 C ATOM 0 H ALA A 27 4.342 2.714 -6.596 1.00 0.00 H new ATOM 0 HA ALA A 27 3.759 1.918 -9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.522 1.447 -8.457 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.793 0.594 -7.550 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.041 2.054 -6.867 1.00 0.00 H new ATOM 396 N LYS A 28 3.536 4.850 -8.411 1.00 0.00 N ATOM 397 CA LYS A 28 3.149 6.232 -8.687 1.00 0.00 C ATOM 398 C LYS A 28 1.880 6.630 -7.922 1.00 0.00 C ATOM 399 O LYS A 28 0.883 7.059 -8.513 1.00 0.00 O ATOM 400 CB LYS A 28 2.986 6.458 -10.198 1.00 0.00 C ATOM 401 CG LYS A 28 2.969 7.922 -10.610 1.00 0.00 C ATOM 402 CD LYS A 28 3.046 8.076 -12.122 1.00 0.00 C ATOM 403 CE LYS A 28 4.354 7.523 -12.673 1.00 0.00 C ATOM 404 NZ LYS A 28 4.442 7.664 -14.153 1.00 0.00 N ATOM 0 H LYS A 28 4.383 4.769 -7.848 1.00 0.00 H new ATOM 0 HA LYS A 28 3.951 6.879 -8.332 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.800 5.955 -10.719 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.059 5.989 -10.526 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.059 8.395 -10.241 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.808 8.441 -10.147 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.207 7.557 -12.585 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.955 9.129 -12.387 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.191 8.044 -12.209 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.444 6.471 -12.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.347 7.275 -14.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.658 7.146 -14.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.382 8.670 -14.410 1.00 0.00 H new ATOM 418 N PHE A 29 1.941 6.502 -6.599 1.00 0.00 N ATOM 419 CA PHE A 29 0.837 6.864 -5.710 1.00 0.00 C ATOM 420 C PHE A 29 1.375 7.727 -4.573 1.00 0.00 C ATOM 421 O PHE A 29 2.529 7.577 -4.179 1.00 0.00 O ATOM 422 CB PHE A 29 0.132 5.627 -5.133 1.00 0.00 C ATOM 423 CG PHE A 29 -0.771 4.914 -6.104 1.00 0.00 C ATOM 424 CD1 PHE A 29 -0.249 4.118 -7.110 1.00 0.00 C ATOM 425 CD2 PHE A 29 -2.148 5.028 -5.994 1.00 0.00 C ATOM 426 CE1 PHE A 29 -1.082 3.454 -7.991 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.986 4.365 -6.871 1.00 0.00 C ATOM 428 CZ PHE A 29 -2.452 3.577 -7.871 1.00 0.00 C ATOM 0 H PHE A 29 2.761 6.143 -6.110 1.00 0.00 H new ATOM 0 HA PHE A 29 0.101 7.417 -6.293 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.888 4.927 -4.777 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.455 5.930 -4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.822 4.015 -7.207 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.572 5.642 -5.213 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.661 2.839 -8.773 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.057 4.463 -6.774 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.104 3.058 -8.558 1.00 0.00 H new ATOM 438 N SER A 30 0.548 8.639 -4.074 1.00 0.00 N ATOM 439 CA SER A 30 0.951 9.545 -3.001 1.00 0.00 C ATOM 440 C SER A 30 1.305 8.793 -1.717 1.00 0.00 C ATOM 441 O SER A 30 2.344 9.048 -1.110 1.00 0.00 O ATOM 442 CB SER A 30 -0.168 10.551 -2.729 1.00 0.00 C ATOM 443 OG SER A 30 -0.625 11.140 -3.938 1.00 0.00 O ATOM 0 H SER A 30 -0.411 8.772 -4.396 1.00 0.00 H new ATOM 0 HA SER A 30 1.849 10.070 -3.328 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.997 10.052 -2.227 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.192 11.328 -2.055 1.00 0.00 H new ATOM 0 HG SER A 30 -1.342 11.779 -3.740 1.00 0.00 H new ATOM 449 N ASP A 31 0.439 7.874 -1.309 1.00 0.00 N ATOM 450 CA ASP A 31 0.664 7.095 -0.093 1.00 0.00 C ATOM 451 C ASP A 31 -0.158 5.815 -0.116 1.00 0.00 C ATOM 452 O ASP A 31 -1.217 5.758 -0.742 1.00 0.00 O ATOM 453 CB ASP A 31 0.317 7.915 1.157 1.00 0.00 C ATOM 454 CG ASP A 31 0.523 7.125 2.437 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.634 6.592 2.641 1.00 0.00 O ATOM 456 OD2 ASP A 31 -0.427 7.016 3.243 1.00 0.00 O ATOM 0 H ASP A 31 -0.426 7.648 -1.800 1.00 0.00 H new ATOM 0 HA ASP A 31 1.722 6.835 -0.056 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.934 8.813 1.183 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.721 8.243 1.098 1.00 0.00 H new ATOM 461 N GLY A 32 0.336 4.790 0.559 1.00 0.00 N ATOM 462 CA GLY A 32 -0.359 3.525 0.599 1.00 0.00 C ATOM 463 C GLY A 32 -0.756 3.118 1.997 1.00 0.00 C ATOM 464 O GLY A 32 -0.046 3.401 2.965 1.00 0.00 O ATOM 0 H GLY A 32 1.211 4.814 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.252 3.587 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.278 2.752 0.168 1.00 0.00 H new ATOM 468 N HIS A 33 -1.886 2.443 2.104 1.00 0.00 N ATOM 469 CA HIS A 33 -2.381 1.985 3.387 1.00 0.00 C ATOM 470 C HIS A 33 -2.848 0.542 3.295 1.00 0.00 C ATOM 471 O HIS A 33 -3.627 0.174 2.417 1.00 0.00 O ATOM 472 CB HIS A 33 -3.515 2.890 3.884 1.00 0.00 C ATOM 473 CG HIS A 33 -4.750 2.873 3.025 1.00 0.00 C ATOM 474 ND1 HIS A 33 -5.787 1.984 3.222 1.00 0.00 N ATOM 475 CD2 HIS A 33 -5.098 3.619 1.947 1.00 0.00 C ATOM 476 CE1 HIS A 33 -6.715 2.186 2.307 1.00 0.00 C ATOM 477 NE2 HIS A 33 -6.324 3.172 1.524 1.00 0.00 N ATOM 0 H HIS A 33 -2.481 2.199 1.312 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.564 2.035 4.107 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.787 2.588 4.895 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.145 3.913 3.946 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.518 4.416 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.640 1.636 2.215 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.848 3.543 0.732 1.00 0.00 H new ATOM 485 N CYS A 34 -2.365 -0.264 4.209 1.00 0.00 N ATOM 486 CA CYS A 34 -2.719 -1.672 4.250 1.00 0.00 C ATOM 487 C CYS A 34 -4.127 -1.852 4.794 1.00 0.00 C ATOM 488 O CYS A 34 -4.539 -1.138 5.709 1.00 0.00 O ATOM 489 CB CYS A 34 -1.721 -2.436 5.117 1.00 0.00 C ATOM 490 SG CYS A 34 0.007 -2.250 4.579 1.00 0.00 S ATOM 0 H CYS A 34 -1.720 0.029 4.943 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.686 -2.069 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.811 -2.092 6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.983 -3.494 5.110 1.00 0.00 H new ATOM 495 N SER A 35 -4.866 -2.800 4.233 1.00 0.00 N ATOM 496 CA SER A 35 -6.221 -3.059 4.685 1.00 0.00 C ATOM 497 C SER A 35 -6.200 -3.867 5.987 1.00 0.00 C ATOM 498 O SER A 35 -5.176 -3.929 6.675 1.00 0.00 O ATOM 499 CB SER A 35 -7.020 -3.783 3.598 1.00 0.00 C ATOM 500 OG SER A 35 -6.299 -4.884 3.080 1.00 0.00 O ATOM 0 H SER A 35 -4.550 -3.398 3.469 1.00 0.00 H new ATOM 0 HA SER A 35 -6.714 -2.107 4.884 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.969 -4.128 4.009 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.255 -3.088 2.792 1.00 0.00 H new ATOM 0 HG SER A 35 -6.887 -5.421 2.509 1.00 0.00 H new ATOM 506 N LYS A 36 -7.321 -4.479 6.333 1.00 0.00 N ATOM 507 CA LYS A 36 -7.403 -5.259 7.561 1.00 0.00 C ATOM 508 C LYS A 36 -7.469 -6.761 7.290 1.00 0.00 C ATOM 509 O LYS A 36 -6.825 -7.542 7.982 1.00 0.00 O ATOM 510 CB LYS A 36 -8.622 -4.829 8.381 1.00 0.00 C ATOM 511 CG LYS A 36 -8.782 -5.603 9.681 1.00 0.00 C ATOM 512 CD LYS A 36 -10.049 -5.209 10.429 1.00 0.00 C ATOM 513 CE LYS A 36 -10.017 -3.755 10.877 1.00 0.00 C ATOM 514 NZ LYS A 36 -11.244 -3.379 11.633 1.00 0.00 N ATOM 0 H LYS A 36 -8.182 -4.453 5.787 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.491 -5.065 8.125 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.541 -3.766 8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.520 -4.958 7.777 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.806 -6.671 9.466 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.915 -5.425 10.318 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.915 -5.372 9.787 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.172 -5.854 11.299 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.140 -3.587 11.502 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.916 -3.109 10.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.183 -2.381 11.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.079 -3.515 11.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.328 -3.978 12.479 1.00 0.00 H new ATOM 528 N ILE A 37 -8.280 -7.151 6.310 1.00 0.00 N ATOM 529 CA ILE A 37 -8.473 -8.564 5.974 1.00 0.00 C ATOM 530 C ILE A 37 -7.173 -9.248 5.531 1.00 0.00 C ATOM 531 O ILE A 37 -6.463 -9.832 6.343 1.00 0.00 O ATOM 532 CB ILE A 37 -9.543 -8.727 4.870 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.807 -7.942 5.236 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.877 -10.201 4.663 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.870 -7.958 4.157 1.00 0.00 C ATOM 0 H ILE A 37 -8.818 -6.507 5.730 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.812 -9.052 6.888 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.142 -8.329 3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.227 -8.355 6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.533 -6.908 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.632 -10.297 3.882 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.977 -10.740 4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.261 -10.621 5.593 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.734 -7.382 4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.469 -7.517 3.244 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.174 -8.986 3.961 1.00 0.00 H new ATOM 547 N LEU A 38 -6.877 -9.193 4.237 1.00 0.00 N ATOM 548 CA LEU A 38 -5.677 -9.835 3.703 1.00 0.00 C ATOM 549 C LEU A 38 -4.471 -8.906 3.784 1.00 0.00 C ATOM 550 O LEU A 38 -3.401 -9.204 3.255 1.00 0.00 O ATOM 551 CB LEU A 38 -5.910 -10.248 2.250 1.00 0.00 C ATOM 552 CG LEU A 38 -4.834 -11.160 1.664 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.807 -12.495 2.394 1.00 0.00 C ATOM 554 CD2 LEU A 38 -5.055 -11.367 0.174 1.00 0.00 C ATOM 0 H LEU A 38 -7.447 -8.714 3.540 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.470 -10.718 4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.873 -10.754 2.181 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.978 -9.349 1.638 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.867 -10.676 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.034 -13.130 1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.592 -12.328 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.776 -12.984 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.277 -12.020 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.031 -11.825 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.016 -10.405 -0.337 1.00 0.00 H new ATOM 566 N ARG A 39 -4.666 -7.773 4.438 1.00 0.00 N ATOM 567 CA ARG A 39 -3.619 -6.768 4.591 1.00 0.00 C ATOM 568 C ARG A 39 -3.151 -6.273 3.227 1.00 0.00 C ATOM 569 O ARG A 39 -1.991 -5.900 3.050 1.00 0.00 O ATOM 570 CB ARG A 39 -2.431 -7.317 5.383 1.00 0.00 C ATOM 571 CG ARG A 39 -2.723 -7.566 6.849 1.00 0.00 C ATOM 572 CD ARG A 39 -3.203 -6.301 7.540 1.00 0.00 C ATOM 573 NE ARG A 39 -3.394 -6.496 8.975 1.00 0.00 N ATOM 574 CZ ARG A 39 -3.797 -5.538 9.808 1.00 0.00 C ATOM 575 NH1 ARG A 39 -4.127 -4.338 9.337 1.00 0.00 N ATOM 576 NH2 ARG A 39 -3.895 -5.788 11.110 1.00 0.00 N ATOM 0 H ARG A 39 -5.551 -7.521 4.878 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.042 -5.932 5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.104 -8.251 4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.601 -6.615 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.480 -8.344 6.944 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.824 -7.934 7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.479 -5.503 7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.142 -5.977 7.091 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.208 -7.421 9.362 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.072 -4.150 8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.435 -3.606 9.977 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.662 -6.713 11.471 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.204 -5.055 11.748 1.00 0.00 H new ATOM 590 N ARG A 40 -4.072 -6.264 2.273 1.00 0.00 N ATOM 591 CA ARG A 40 -3.782 -5.802 0.926 1.00 0.00 C ATOM 592 C ARG A 40 -3.367 -4.335 0.958 1.00 0.00 C ATOM 593 O ARG A 40 -3.965 -3.528 1.674 1.00 0.00 O ATOM 594 CB ARG A 40 -5.003 -6.004 0.032 1.00 0.00 C ATOM 595 CG ARG A 40 -5.232 -7.456 -0.356 1.00 0.00 C ATOM 596 CD ARG A 40 -6.578 -7.656 -1.038 1.00 0.00 C ATOM 597 NE ARG A 40 -6.658 -8.950 -1.721 1.00 0.00 N ATOM 598 CZ ARG A 40 -6.049 -9.218 -2.879 1.00 0.00 C ATOM 599 NH1 ARG A 40 -5.448 -8.251 -3.564 1.00 0.00 N ATOM 600 NH2 ARG A 40 -6.083 -10.450 -3.378 1.00 0.00 N ATOM 0 H ARG A 40 -5.034 -6.575 2.411 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.957 -6.383 0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.887 -5.629 0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.884 -5.408 -0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.435 -7.783 -1.023 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.180 -8.082 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.374 -7.587 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.743 -6.855 -1.758 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.211 -9.689 -1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.450 -7.296 -3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.985 -8.464 -4.448 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.574 -11.190 -2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.618 -10.655 -4.262 1.00 0.00 H new ATOM 614 N CYS A 41 -2.323 -4.010 0.216 1.00 0.00 N ATOM 615 CA CYS A 41 -1.793 -2.656 0.175 1.00 0.00 C ATOM 616 C CYS A 41 -2.623 -1.743 -0.722 1.00 0.00 C ATOM 617 O CYS A 41 -2.374 -1.650 -1.924 1.00 0.00 O ATOM 618 CB CYS A 41 -0.342 -2.688 -0.310 1.00 0.00 C ATOM 619 SG CYS A 41 0.428 -1.052 -0.506 1.00 0.00 S ATOM 0 H CYS A 41 -1.820 -4.673 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.839 -2.249 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.250 -3.271 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.304 -3.210 -1.266 1.00 0.00 H new ATOM 624 N LEU A 42 -3.590 -1.051 -0.130 1.00 0.00 N ATOM 625 CA LEU A 42 -4.424 -0.122 -0.878 1.00 0.00 C ATOM 626 C LEU A 42 -3.691 1.200 -1.045 1.00 0.00 C ATOM 627 O LEU A 42 -3.375 1.866 -0.060 1.00 0.00 O ATOM 628 CB LEU A 42 -5.759 0.116 -0.161 1.00 0.00 C ATOM 629 CG LEU A 42 -6.875 -0.886 -0.475 1.00 0.00 C ATOM 630 CD1 LEU A 42 -6.549 -2.259 0.089 1.00 0.00 C ATOM 631 CD2 LEU A 42 -8.203 -0.390 0.075 1.00 0.00 C ATOM 0 H LEU A 42 -3.814 -1.116 0.863 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.631 -0.555 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.579 0.105 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.112 1.115 -0.415 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.955 -0.975 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.357 -2.951 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.620 -2.622 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.436 -2.190 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.985 -1.113 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.127 -0.271 1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.450 0.569 -0.380 1.00 0.00 H new ATOM 643 N CYS A 43 -3.423 1.578 -2.278 1.00 0.00 N ATOM 644 CA CYS A 43 -2.724 2.818 -2.553 1.00 0.00 C ATOM 645 C CYS A 43 -3.710 3.951 -2.785 1.00 0.00 C ATOM 646 O CYS A 43 -4.766 3.753 -3.390 1.00 0.00 O ATOM 647 CB CYS A 43 -1.809 2.653 -3.764 1.00 0.00 C ATOM 648 SG CYS A 43 -0.540 1.365 -3.565 1.00 0.00 S ATOM 0 H CYS A 43 -3.679 1.043 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.114 3.068 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.418 2.416 -4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.317 3.604 -3.967 1.00 0.00 H new ATOM 653 N THR A 44 -3.367 5.130 -2.298 1.00 0.00 N ATOM 654 CA THR A 44 -4.215 6.298 -2.442 1.00 0.00 C ATOM 655 C THR A 44 -3.426 7.484 -2.982 1.00 0.00 C ATOM 656 O THR A 44 -2.270 7.699 -2.609 1.00 0.00 O ATOM 657 CB THR A 44 -4.862 6.682 -1.099 1.00 0.00 C ATOM 658 OG1 THR A 44 -4.009 6.294 -0.012 1.00 0.00 O ATOM 659 CG2 THR A 44 -6.224 6.026 -0.941 1.00 0.00 C ATOM 0 H THR A 44 -2.497 5.304 -1.794 1.00 0.00 H new ATOM 0 HA THR A 44 -5.001 6.041 -3.153 1.00 0.00 H new ATOM 0 HB THR A 44 -4.997 7.764 -1.086 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.428 6.544 0.838 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.658 6.315 0.016 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.880 6.350 -1.749 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.112 4.942 -0.977 1.00 0.00 H new ATOM 667 N LYS A 45 -4.051 8.246 -3.862 1.00 0.00 N ATOM 668 CA LYS A 45 -3.413 9.412 -4.454 1.00 0.00 C ATOM 669 C LYS A 45 -4.455 10.343 -5.042 1.00 0.00 C ATOM 670 O LYS A 45 -5.594 9.943 -5.277 1.00 0.00 O ATOM 671 CB LYS A 45 -2.410 9.007 -5.538 1.00 0.00 C ATOM 672 CG LYS A 45 -3.033 8.362 -6.765 1.00 0.00 C ATOM 673 CD LYS A 45 -1.972 8.052 -7.804 1.00 0.00 C ATOM 674 CE LYS A 45 -2.540 7.298 -8.992 1.00 0.00 C ATOM 675 NZ LYS A 45 -1.463 6.830 -9.906 1.00 0.00 N ATOM 0 H LYS A 45 -5.004 8.078 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.872 9.931 -3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.855 9.892 -5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.688 8.314 -5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.547 7.445 -6.478 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.783 9.028 -7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.519 8.982 -8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.178 7.462 -7.346 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.117 6.443 -8.640 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.228 7.943 -9.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.750 5.935 -10.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.297 7.546 -10.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.588 6.682 -9.364 1.00 0.00 H new ATOM 689 N GLU A 46 -4.055 11.573 -5.288 1.00 0.00 N ATOM 690 CA GLU A 46 -4.940 12.565 -5.865 1.00 0.00 C ATOM 691 C GLU A 46 -5.072 12.341 -7.367 1.00 0.00 C ATOM 692 O GLU A 46 -4.129 11.888 -8.023 1.00 0.00 O ATOM 693 CB GLU A 46 -4.409 13.967 -5.566 1.00 0.00 C ATOM 694 CG GLU A 46 -2.910 14.106 -5.786 1.00 0.00 C ATOM 695 CD GLU A 46 -2.356 15.411 -5.254 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.154 16.253 -4.791 1.00 0.00 O ATOM 697 OE2 GLU A 46 -1.120 15.589 -5.296 1.00 0.00 O ATOM 0 H GLU A 46 -3.113 11.913 -5.095 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.930 12.468 -5.420 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.930 14.687 -6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.642 14.223 -4.532 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.398 13.275 -5.301 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.696 14.034 -6.852 1.00 0.00 H new ATOM 704 N CYS A 47 -6.244 12.642 -7.903 1.00 0.00 N ATOM 705 CA CYS A 47 -6.508 12.470 -9.322 1.00 0.00 C ATOM 706 C CYS A 47 -7.699 13.324 -9.720 1.00 0.00 C ATOM 707 O CYS A 47 -8.285 13.957 -8.812 1.00 0.00 O ATOM 708 CB CYS A 47 -6.770 10.998 -9.655 1.00 0.00 C ATOM 709 SG CYS A 47 -8.113 10.232 -8.688 1.00 0.00 S ATOM 710 OXT CYS A 47 -8.040 13.369 -10.912 1.00 0.00 O ATOM 0 H CYS A 47 -7.033 13.010 -7.371 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.631 12.788 -9.885 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.010 10.915 -10.715 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.853 10.432 -9.491 1.00 0.00 H new TER 715 CYS A 47