USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 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 HE2:sc= -1.51! X(o=-0.54!,f=-0.43) USER MOD Set 1.2: A 44 THR OG1 : rot 47:sc= 0.968 USER MOD Set 2.1: A 9 THR OG1 : rot 48:sc= 2.12 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 175:sc= 1.06 (180deg=-0.26) USER MOD Single : A 1 ALA N :NH3+ 169:sc=-0.00175 (180deg=-0.107) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 1.13 (180deg=0.755) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.11 K(o=0.11,f=-7.9!) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= 1.24! (180deg=0.716) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.153) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -100:sc= -1.58! USER MOD Single : A 35 SER OG : rot 180:sc= -0.116 USER MOD Single : A 36 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0163) USER MOD Single : A 45 LYS NZ :NH3+ -120:sc= 1.74 (180deg=-0.812) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.647 10.703 -8.814 1.00 0.00 N ATOM 2 CA ALA A 1 -11.260 11.132 -9.089 1.00 0.00 C ATOM 3 C ALA A 1 -10.300 10.536 -8.063 1.00 0.00 C ATOM 4 O ALA A 1 -9.375 11.201 -7.596 1.00 0.00 O ATOM 5 CB ALA A 1 -11.169 12.652 -9.087 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.304 11.258 -9.398 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.750 9.693 -9.042 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.864 10.855 -7.808 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.973 10.768 -10.076 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.142 12.955 -9.291 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.826 13.057 -9.856 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.473 13.033 -8.112 1.00 0.00 H new ATOM 13 N THR A 2 -10.527 9.277 -7.708 1.00 0.00 N ATOM 14 CA THR A 2 -9.687 8.589 -6.741 1.00 0.00 C ATOM 15 C THR A 2 -9.708 7.088 -7.010 1.00 0.00 C ATOM 16 O THR A 2 -10.778 6.485 -7.082 1.00 0.00 O ATOM 17 CB THR A 2 -10.160 8.860 -5.297 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.376 10.265 -5.110 1.00 0.00 O ATOM 19 CG2 THR A 2 -9.135 8.365 -4.285 1.00 0.00 C ATOM 0 H THR A 2 -11.290 8.711 -8.079 1.00 0.00 H new ATOM 0 HA THR A 2 -8.671 8.969 -6.847 1.00 0.00 H new ATOM 0 HB THR A 2 -11.094 8.320 -5.139 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.677 10.430 -4.192 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.493 8.568 -3.276 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.990 7.292 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.188 8.880 -4.445 1.00 0.00 H new ATOM 27 N CYS A 3 -8.536 6.497 -7.170 1.00 0.00 N ATOM 28 CA CYS A 3 -8.434 5.073 -7.442 1.00 0.00 C ATOM 29 C CYS A 3 -7.748 4.343 -6.293 1.00 0.00 C ATOM 30 O CYS A 3 -6.762 4.829 -5.735 1.00 0.00 O ATOM 31 CB CYS A 3 -7.693 4.836 -8.761 1.00 0.00 C ATOM 32 SG CYS A 3 -8.729 5.089 -10.237 1.00 0.00 S ATOM 0 H CYS A 3 -7.640 6.982 -7.116 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.442 4.669 -7.535 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.835 5.506 -8.811 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.304 3.818 -8.771 1.00 0.00 H new ATOM 37 N LYS A 4 -8.287 3.181 -5.941 1.00 0.00 N ATOM 38 CA LYS A 4 -7.753 2.371 -4.855 1.00 0.00 C ATOM 39 C LYS A 4 -7.642 0.920 -5.302 1.00 0.00 C ATOM 40 O LYS A 4 -8.605 0.339 -5.802 1.00 0.00 O ATOM 41 CB LYS A 4 -8.673 2.481 -3.622 1.00 0.00 C ATOM 42 CG LYS A 4 -8.101 1.908 -2.321 1.00 0.00 C ATOM 43 CD LYS A 4 -8.017 0.382 -2.326 1.00 0.00 C ATOM 44 CE LYS A 4 -9.383 -0.270 -2.505 1.00 0.00 C ATOM 45 NZ LYS A 4 -9.272 -1.735 -2.748 1.00 0.00 N ATOM 0 H LYS A 4 -9.103 2.776 -6.399 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.761 2.734 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.913 3.532 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.610 1.970 -3.843 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.106 2.320 -2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.722 2.229 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.354 0.059 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.574 0.041 -1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.988 -0.094 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.902 0.198 -3.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.216 -2.168 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.867 -1.901 -3.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.656 -2.161 -2.027 1.00 0.00 H new ATOM 59 N ALA A 5 -6.474 0.343 -5.092 1.00 0.00 N ATOM 60 CA ALA A 5 -6.217 -1.042 -5.441 1.00 0.00 C ATOM 61 C ALA A 5 -5.022 -1.541 -4.651 1.00 0.00 C ATOM 62 O ALA A 5 -4.022 -0.834 -4.536 1.00 0.00 O ATOM 63 CB ALA A 5 -5.967 -1.184 -6.936 1.00 0.00 C ATOM 0 H ALA A 5 -5.676 0.821 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.092 -1.643 -5.192 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.777 -2.230 -7.175 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.843 -0.840 -7.486 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.102 -0.584 -7.219 1.00 0.00 H new ATOM 69 N GLU A 6 -5.128 -2.738 -4.096 1.00 0.00 N ATOM 70 CA GLU A 6 -4.045 -3.306 -3.315 1.00 0.00 C ATOM 71 C GLU A 6 -2.855 -3.543 -4.225 1.00 0.00 C ATOM 72 O GLU A 6 -3.023 -3.973 -5.368 1.00 0.00 O ATOM 73 CB GLU A 6 -4.457 -4.623 -2.634 1.00 0.00 C ATOM 74 CG GLU A 6 -5.586 -4.498 -1.609 1.00 0.00 C ATOM 75 CD GLU A 6 -6.840 -3.833 -2.151 1.00 0.00 C ATOM 76 OE1 GLU A 6 -7.363 -4.276 -3.191 1.00 0.00 O ATOM 77 OE2 GLU A 6 -7.304 -2.852 -1.543 1.00 0.00 O ATOM 0 H GLU A 6 -5.953 -3.333 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.784 -2.601 -2.525 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.763 -5.332 -3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.583 -5.047 -2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.843 -5.492 -1.243 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.225 -3.927 -0.753 1.00 0.00 H new ATOM 84 N CYS A 7 -1.670 -3.234 -3.729 1.00 0.00 N ATOM 85 CA CYS A 7 -0.449 -3.396 -4.515 1.00 0.00 C ATOM 86 C CYS A 7 -0.360 -4.811 -5.083 1.00 0.00 C ATOM 87 O CYS A 7 -0.471 -5.792 -4.346 1.00 0.00 O ATOM 88 CB CYS A 7 0.795 -3.094 -3.672 1.00 0.00 C ATOM 89 SG CYS A 7 2.347 -3.066 -4.636 1.00 0.00 S ATOM 0 H CYS A 7 -1.522 -2.870 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.488 -2.684 -5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.665 -2.129 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.880 -3.843 -2.885 1.00 0.00 H new ATOM 94 N PRO A 8 -0.178 -4.928 -6.412 1.00 0.00 N ATOM 95 CA PRO A 8 -0.091 -6.224 -7.097 1.00 0.00 C ATOM 96 C PRO A 8 0.978 -7.125 -6.494 1.00 0.00 C ATOM 97 O PRO A 8 0.764 -8.320 -6.298 1.00 0.00 O ATOM 98 CB PRO A 8 0.277 -5.846 -8.534 1.00 0.00 C ATOM 99 CG PRO A 8 -0.220 -4.452 -8.698 1.00 0.00 C ATOM 100 CD PRO A 8 -0.065 -3.799 -7.354 1.00 0.00 C ATOM 0 HA PRO A 8 -1.020 -6.789 -7.017 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.353 -5.904 -8.695 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.190 -6.520 -9.252 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.352 -3.920 -9.459 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.262 -4.444 -9.018 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.896 -3.293 -7.261 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.838 -3.051 -7.179 1.00 0.00 H new ATOM 108 N THR A 9 2.126 -6.544 -6.186 1.00 0.00 N ATOM 109 CA THR A 9 3.216 -7.293 -5.590 1.00 0.00 C ATOM 110 C THR A 9 3.126 -7.254 -4.069 1.00 0.00 C ATOM 111 O THR A 9 4.120 -7.012 -3.386 1.00 0.00 O ATOM 112 CB THR A 9 4.585 -6.750 -6.046 1.00 0.00 C ATOM 113 OG1 THR A 9 4.639 -5.323 -5.878 1.00 0.00 O ATOM 114 CG2 THR A 9 4.848 -7.101 -7.503 1.00 0.00 C ATOM 0 H THR A 9 2.326 -5.556 -6.340 1.00 0.00 H new ATOM 0 HA THR A 9 3.126 -8.326 -5.927 1.00 0.00 H new ATOM 0 HB THR A 9 5.353 -7.214 -5.428 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.323 -5.087 -4.981 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.819 -6.708 -7.802 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.843 -8.184 -7.623 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.071 -6.663 -8.129 1.00 0.00 H new ATOM 122 N TRP A 10 1.930 -7.483 -3.546 1.00 0.00 N ATOM 123 CA TRP A 10 1.715 -7.464 -2.112 1.00 0.00 C ATOM 124 C TRP A 10 0.678 -8.505 -1.713 1.00 0.00 C ATOM 125 O TRP A 10 -0.477 -8.442 -2.137 1.00 0.00 O ATOM 126 CB TRP A 10 1.242 -6.080 -1.662 1.00 0.00 C ATOM 127 CG TRP A 10 1.317 -5.886 -0.182 1.00 0.00 C ATOM 128 CD1 TRP A 10 0.359 -6.201 0.737 1.00 0.00 C ATOM 129 CD2 TRP A 10 2.404 -5.310 0.545 1.00 0.00 C ATOM 130 NE1 TRP A 10 0.801 -5.881 2.002 1.00 0.00 N ATOM 131 CE2 TRP A 10 2.055 -5.327 1.907 1.00 0.00 C ATOM 132 CE3 TRP A 10 3.645 -4.789 0.173 1.00 0.00 C ATOM 133 CZ2 TRP A 10 2.909 -4.838 2.898 1.00 0.00 C ATOM 134 CZ3 TRP A 10 4.485 -4.304 1.154 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.114 -4.333 2.501 1.00 0.00 C ATOM 0 H TRP A 10 1.095 -7.684 -4.096 1.00 0.00 H new ATOM 0 HA TRP A 10 2.662 -7.698 -1.625 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.848 -5.318 -2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.213 -5.930 -1.990 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.602 -6.636 0.507 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.282 -6.031 2.867 1.00 0.00 H new ATOM 0 HE3 TRP A 10 3.942 -4.766 -0.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.627 -4.859 3.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.445 -3.895 0.876 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.796 -3.947 3.245 1.00 0.00 H new ATOM 146 N ASP A 11 1.093 -9.445 -0.883 1.00 0.00 N ATOM 147 CA ASP A 11 0.205 -10.495 -0.408 1.00 0.00 C ATOM 148 C ASP A 11 0.650 -10.934 0.977 1.00 0.00 C ATOM 149 O ASP A 11 0.896 -12.109 1.235 1.00 0.00 O ATOM 150 CB ASP A 11 0.199 -11.682 -1.376 1.00 0.00 C ATOM 151 CG ASP A 11 -1.033 -12.550 -1.210 1.00 0.00 C ATOM 152 OD1 ASP A 11 -2.154 -12.018 -1.367 1.00 0.00 O ATOM 153 OD2 ASP A 11 -0.890 -13.754 -0.928 1.00 0.00 O ATOM 0 H ASP A 11 2.045 -9.504 -0.521 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.813 -10.108 -0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.246 -11.313 -2.401 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.092 -12.286 -1.213 1.00 0.00 H new ATOM 158 N SER A 12 0.783 -9.962 1.864 1.00 0.00 N ATOM 159 CA SER A 12 1.226 -10.222 3.219 1.00 0.00 C ATOM 160 C SER A 12 0.670 -9.177 4.178 1.00 0.00 C ATOM 161 O SER A 12 0.077 -8.178 3.754 1.00 0.00 O ATOM 162 CB SER A 12 2.756 -10.232 3.266 1.00 0.00 C ATOM 163 OG SER A 12 3.294 -9.091 2.614 1.00 0.00 O ATOM 0 H SER A 12 0.589 -8.981 1.666 1.00 0.00 H new ATOM 0 HA SER A 12 0.853 -11.197 3.531 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.091 -10.254 4.303 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.132 -11.138 2.790 1.00 0.00 H new ATOM 0 HG SER A 12 4.273 -9.120 2.659 1.00 0.00 H new ATOM 169 N VAL A 13 0.862 -9.413 5.468 1.00 0.00 N ATOM 170 CA VAL A 13 0.386 -8.502 6.495 1.00 0.00 C ATOM 171 C VAL A 13 1.323 -7.304 6.616 1.00 0.00 C ATOM 172 O VAL A 13 2.543 -7.462 6.675 1.00 0.00 O ATOM 173 CB VAL A 13 0.276 -9.215 7.863 1.00 0.00 C ATOM 174 CG1 VAL A 13 -0.232 -8.266 8.939 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.626 -10.435 7.757 1.00 0.00 C ATOM 0 H VAL A 13 1.348 -10.234 5.828 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.606 -8.157 6.202 1.00 0.00 H new ATOM 0 HB VAL A 13 1.274 -9.544 8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.299 -8.796 9.889 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.457 -7.427 9.039 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.218 -7.895 8.661 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.692 -10.924 8.729 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.621 -10.125 7.439 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.212 -11.131 7.028 1.00 0.00 H new ATOM 185 N CYS A 14 0.741 -6.114 6.637 1.00 0.00 N ATOM 186 CA CYS A 14 1.504 -4.879 6.742 1.00 0.00 C ATOM 187 C CYS A 14 2.269 -4.788 8.054 1.00 0.00 C ATOM 188 O CYS A 14 1.705 -4.979 9.131 1.00 0.00 O ATOM 189 CB CYS A 14 0.577 -3.675 6.640 1.00 0.00 C ATOM 190 SG CYS A 14 0.496 -2.906 4.996 1.00 0.00 S ATOM 0 H CYS A 14 -0.268 -5.977 6.582 1.00 0.00 H new ATOM 0 HA CYS A 14 2.220 -4.881 5.920 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.427 -3.983 6.930 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.901 -2.924 7.360 1.00 0.00 H new ATOM 195 N ILE A 15 3.547 -4.466 7.949 1.00 0.00 N ATOM 196 CA ILE A 15 4.402 -4.311 9.115 1.00 0.00 C ATOM 197 C ILE A 15 4.537 -2.824 9.446 1.00 0.00 C ATOM 198 O ILE A 15 4.752 -2.436 10.594 1.00 0.00 O ATOM 199 CB ILE A 15 5.804 -4.921 8.869 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.682 -6.385 8.426 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.672 -4.814 10.117 1.00 0.00 C ATOM 202 CD1 ILE A 15 4.990 -7.279 9.435 1.00 0.00 C ATOM 0 H ILE A 15 4.019 -4.305 7.059 1.00 0.00 H new ATOM 0 HA ILE A 15 3.946 -4.841 9.951 1.00 0.00 H new ATOM 0 HB ILE A 15 6.284 -4.354 8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.134 -6.424 7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.679 -6.779 8.231 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.651 -5.250 9.918 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.790 -3.765 10.389 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.197 -5.351 10.938 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.943 -8.297 9.048 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.549 -7.272 10.371 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.979 -6.912 9.613 1.00 0.00 H new ATOM 214 N ASN A 16 4.404 -1.999 8.412 1.00 0.00 N ATOM 215 CA ASN A 16 4.506 -0.551 8.542 1.00 0.00 C ATOM 216 C ASN A 16 3.985 0.098 7.260 1.00 0.00 C ATOM 217 O ASN A 16 3.875 -0.573 6.232 1.00 0.00 O ATOM 218 CB ASN A 16 5.971 -0.155 8.809 1.00 0.00 C ATOM 219 CG ASN A 16 6.155 1.311 9.165 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.025 2.195 8.319 1.00 0.00 O ATOM 221 ND2 ASN A 16 6.460 1.578 10.425 1.00 0.00 N ATOM 0 H ASN A 16 4.222 -2.317 7.460 1.00 0.00 H new ATOM 0 HA ASN A 16 3.905 -0.204 9.382 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.361 -0.768 9.621 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.566 -0.382 7.924 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.596 2.544 10.723 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.559 0.818 11.098 1.00 0.00 H new ATOM 228 N LYS A 17 3.657 1.384 7.317 1.00 0.00 N ATOM 229 CA LYS A 17 3.148 2.099 6.150 1.00 0.00 C ATOM 230 C LYS A 17 4.233 2.239 5.079 1.00 0.00 C ATOM 231 O LYS A 17 3.934 2.216 3.887 1.00 0.00 O ATOM 232 CB LYS A 17 2.626 3.486 6.549 1.00 0.00 C ATOM 233 CG LYS A 17 1.800 4.167 5.462 1.00 0.00 C ATOM 234 CD LYS A 17 1.423 5.592 5.850 1.00 0.00 C ATOM 235 CE LYS A 17 0.425 6.207 4.873 1.00 0.00 C ATOM 236 NZ LYS A 17 0.948 6.260 3.481 1.00 0.00 N ATOM 0 H LYS A 17 3.734 1.954 8.159 1.00 0.00 H new ATOM 0 HA LYS A 17 2.324 1.518 5.737 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.018 3.391 7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.473 4.124 6.803 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.366 4.181 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.895 3.589 5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.996 5.593 6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.322 6.208 5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.498 5.628 4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.174 7.215 5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.369 6.915 2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.934 6.592 3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.908 5.311 3.059 1.00 0.00 H new ATOM 250 N LYS A 18 5.489 2.391 5.515 1.00 0.00 N ATOM 251 CA LYS A 18 6.621 2.547 4.592 1.00 0.00 C ATOM 252 C LYS A 18 6.636 1.430 3.532 1.00 0.00 C ATOM 253 O LYS A 18 6.611 1.727 2.337 1.00 0.00 O ATOM 254 CB LYS A 18 7.949 2.589 5.367 1.00 0.00 C ATOM 255 CG LYS A 18 9.001 3.514 4.759 1.00 0.00 C ATOM 256 CD LYS A 18 9.507 3.019 3.410 1.00 0.00 C ATOM 257 CE LYS A 18 10.287 1.720 3.539 1.00 0.00 C ATOM 258 NZ LYS A 18 10.801 1.249 2.223 1.00 0.00 N ATOM 0 H LYS A 18 5.748 2.409 6.501 1.00 0.00 H new ATOM 0 HA LYS A 18 6.500 3.495 4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.749 2.908 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.357 1.580 5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.578 4.511 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.841 3.604 5.447 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.662 2.870 2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.143 3.781 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.122 1.864 4.225 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.646 0.953 3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.515 0.508 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.015 0.864 1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.233 2.046 1.713 1.00 0.00 H new ATOM 272 N PRO A 19 6.669 0.132 3.935 1.00 0.00 N ATOM 273 CA PRO A 19 6.663 -0.993 2.983 1.00 0.00 C ATOM 274 C PRO A 19 5.533 -0.869 1.965 1.00 0.00 C ATOM 275 O PRO A 19 5.732 -1.073 0.765 1.00 0.00 O ATOM 276 CB PRO A 19 6.413 -2.205 3.885 1.00 0.00 C ATOM 277 CG PRO A 19 7.011 -1.817 5.185 1.00 0.00 C ATOM 278 CD PRO A 19 6.718 -0.351 5.332 1.00 0.00 C ATOM 0 HA PRO A 19 7.584 -1.047 2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.348 -2.416 3.983 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.881 -3.104 3.484 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.577 -2.389 6.005 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.084 -2.007 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.774 -0.180 5.849 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.493 0.158 5.906 1.00 0.00 H new ATOM 286 N CYS A 20 4.353 -0.522 2.464 1.00 0.00 N ATOM 287 CA CYS A 20 3.173 -0.358 1.629 1.00 0.00 C ATOM 288 C CYS A 20 3.380 0.762 0.608 1.00 0.00 C ATOM 289 O CYS A 20 3.186 0.564 -0.592 1.00 0.00 O ATOM 290 CB CYS A 20 1.956 -0.059 2.512 1.00 0.00 C ATOM 291 SG CYS A 20 0.397 0.179 1.602 1.00 0.00 S ATOM 0 H CYS A 20 4.189 -0.347 3.455 1.00 0.00 H new ATOM 0 HA CYS A 20 3.000 -1.284 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.827 -0.878 3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.160 0.838 3.097 1.00 0.00 H new ATOM 296 N VAL A 21 3.794 1.934 1.088 1.00 0.00 N ATOM 297 CA VAL A 21 4.039 3.079 0.216 1.00 0.00 C ATOM 298 C VAL A 21 5.066 2.730 -0.855 1.00 0.00 C ATOM 299 O VAL A 21 4.921 3.123 -2.008 1.00 0.00 O ATOM 300 CB VAL A 21 4.526 4.312 1.013 1.00 0.00 C ATOM 301 CG1 VAL A 21 4.811 5.485 0.086 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.502 4.708 2.063 1.00 0.00 C ATOM 0 H VAL A 21 3.967 2.114 2.077 1.00 0.00 H new ATOM 0 HA VAL A 21 3.090 3.329 -0.258 1.00 0.00 H new ATOM 0 HB VAL A 21 5.455 4.041 1.515 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.152 6.338 0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.584 5.204 -0.629 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.901 5.754 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.863 5.577 2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.558 4.953 1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.350 3.879 2.754 1.00 0.00 H new ATOM 312 N ALA A 22 6.091 1.978 -0.469 1.00 0.00 N ATOM 313 CA ALA A 22 7.129 1.563 -1.406 1.00 0.00 C ATOM 314 C ALA A 22 6.532 0.708 -2.520 1.00 0.00 C ATOM 315 O ALA A 22 6.836 0.902 -3.700 1.00 0.00 O ATOM 316 CB ALA A 22 8.229 0.804 -0.678 1.00 0.00 C ATOM 0 H ALA A 22 6.225 1.644 0.485 1.00 0.00 H new ATOM 0 HA ALA A 22 7.566 2.454 -1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.996 0.501 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.674 1.447 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.807 -0.081 -0.202 1.00 0.00 H new ATOM 322 N CYS A 23 5.663 -0.222 -2.135 1.00 0.00 N ATOM 323 CA CYS A 23 4.998 -1.096 -3.091 1.00 0.00 C ATOM 324 C CYS A 23 4.124 -0.260 -4.018 1.00 0.00 C ATOM 325 O CYS A 23 4.119 -0.440 -5.234 1.00 0.00 O ATOM 326 CB CYS A 23 4.141 -2.129 -2.353 1.00 0.00 C ATOM 327 SG CYS A 23 3.777 -3.639 -3.313 1.00 0.00 S ATOM 0 H CYS A 23 5.403 -0.389 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 23 5.749 -1.623 -3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.651 -2.413 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.199 -1.662 -2.065 1.00 0.00 H new ATOM 332 N CYS A 24 3.394 0.664 -3.427 1.00 0.00 N ATOM 333 CA CYS A 24 2.516 1.542 -4.178 1.00 0.00 C ATOM 334 C CYS A 24 3.307 2.453 -5.113 1.00 0.00 C ATOM 335 O CYS A 24 2.874 2.729 -6.226 1.00 0.00 O ATOM 336 CB CYS A 24 1.663 2.360 -3.216 1.00 0.00 C ATOM 337 SG CYS A 24 0.561 1.338 -2.192 1.00 0.00 S ATOM 0 H CYS A 24 3.391 0.828 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 24 1.863 0.929 -4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.316 2.942 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.064 3.071 -3.786 1.00 0.00 H new ATOM 342 N LYS A 25 4.470 2.914 -4.664 1.00 0.00 N ATOM 343 CA LYS A 25 5.305 3.786 -5.482 1.00 0.00 C ATOM 344 C LYS A 25 5.812 3.060 -6.720 1.00 0.00 C ATOM 345 O LYS A 25 5.773 3.609 -7.818 1.00 0.00 O ATOM 346 CB LYS A 25 6.467 4.359 -4.666 1.00 0.00 C ATOM 347 CG LYS A 25 6.032 5.476 -3.731 1.00 0.00 C ATOM 348 CD LYS A 25 5.464 6.651 -4.511 1.00 0.00 C ATOM 349 CE LYS A 25 4.464 7.449 -3.689 1.00 0.00 C ATOM 350 NZ LYS A 25 5.075 8.060 -2.478 1.00 0.00 N ATOM 0 H LYS A 25 4.854 2.700 -3.744 1.00 0.00 H new ATOM 0 HA LYS A 25 4.687 4.620 -5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.925 3.560 -4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.231 4.736 -5.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.282 5.101 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.882 5.808 -3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.278 7.304 -4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.980 6.285 -5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.034 8.235 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.644 6.797 -3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.351 8.592 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.462 7.311 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.840 8.705 -2.763 1.00 0.00 H new ATOM 364 N LYS A 26 6.259 1.817 -6.554 1.00 0.00 N ATOM 365 CA LYS A 26 6.736 1.041 -7.695 1.00 0.00 C ATOM 366 C LYS A 26 5.561 0.697 -8.613 1.00 0.00 C ATOM 367 O LYS A 26 5.734 0.491 -9.813 1.00 0.00 O ATOM 368 CB LYS A 26 7.500 -0.223 -7.246 1.00 0.00 C ATOM 369 CG LYS A 26 6.699 -1.193 -6.386 1.00 0.00 C ATOM 370 CD LYS A 26 5.851 -2.143 -7.223 1.00 0.00 C ATOM 371 CE LYS A 26 6.668 -3.308 -7.752 1.00 0.00 C ATOM 372 NZ LYS A 26 7.053 -4.246 -6.663 1.00 0.00 N ATOM 0 H LYS A 26 6.301 1.333 -5.657 1.00 0.00 H new ATOM 0 HA LYS A 26 7.447 1.648 -8.255 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.849 -0.752 -8.133 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.385 0.085 -6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.381 -1.771 -5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.053 -0.630 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.026 -2.522 -6.620 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.411 -1.598 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.093 -3.843 -8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.565 -2.931 -8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.536 -5.072 -7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.692 -3.764 -5.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.200 -4.559 -6.157 1.00 0.00 H new ATOM 386 N ALA A 27 4.363 0.650 -8.031 1.00 0.00 N ATOM 387 CA ALA A 27 3.148 0.351 -8.781 1.00 0.00 C ATOM 388 C ALA A 27 2.592 1.612 -9.446 1.00 0.00 C ATOM 389 O ALA A 27 1.591 1.554 -10.163 1.00 0.00 O ATOM 390 CB ALA A 27 2.106 -0.278 -7.869 1.00 0.00 C ATOM 0 H ALA A 27 4.210 0.817 -7.036 1.00 0.00 H new ATOM 0 HA ALA A 27 3.398 -0.361 -9.567 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.205 -0.496 -8.442 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.501 -1.203 -7.449 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.864 0.413 -7.062 1.00 0.00 H new ATOM 396 N LYS A 28 3.265 2.740 -9.203 1.00 0.00 N ATOM 397 CA LYS A 28 2.892 4.041 -9.764 1.00 0.00 C ATOM 398 C LYS A 28 1.623 4.606 -9.108 1.00 0.00 C ATOM 399 O LYS A 28 0.727 5.114 -9.785 1.00 0.00 O ATOM 400 CB LYS A 28 2.722 3.940 -11.287 1.00 0.00 C ATOM 401 CG LYS A 28 2.763 5.277 -12.012 1.00 0.00 C ATOM 402 CD LYS A 28 2.591 5.096 -13.512 1.00 0.00 C ATOM 403 CE LYS A 28 3.681 4.209 -14.095 1.00 0.00 C ATOM 404 NZ LYS A 28 3.469 3.945 -15.544 1.00 0.00 N ATOM 0 H LYS A 28 4.091 2.776 -8.606 1.00 0.00 H new ATOM 0 HA LYS A 28 3.702 4.737 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.508 3.299 -11.687 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.772 3.452 -11.503 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.975 5.925 -11.629 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.712 5.774 -11.810 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.615 4.657 -13.717 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.612 6.070 -14.002 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.651 4.685 -13.951 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.707 3.263 -13.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.233 3.337 -15.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.555 3.468 -15.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.470 4.845 -16.065 1.00 0.00 H new ATOM 418 N PHE A 29 1.567 4.540 -7.784 1.00 0.00 N ATOM 419 CA PHE A 29 0.435 5.069 -7.029 1.00 0.00 C ATOM 420 C PHE A 29 0.893 6.236 -6.158 1.00 0.00 C ATOM 421 O PHE A 29 2.042 6.270 -5.710 1.00 0.00 O ATOM 422 CB PHE A 29 -0.229 3.985 -6.171 1.00 0.00 C ATOM 423 CG PHE A 29 -1.108 3.045 -6.951 1.00 0.00 C ATOM 424 CD1 PHE A 29 -0.563 2.125 -7.830 1.00 0.00 C ATOM 425 CD2 PHE A 29 -2.485 3.077 -6.794 1.00 0.00 C ATOM 426 CE1 PHE A 29 -1.372 1.258 -8.539 1.00 0.00 C ATOM 427 CE2 PHE A 29 -3.300 2.212 -7.499 1.00 0.00 C ATOM 428 CZ PHE A 29 -2.742 1.301 -8.374 1.00 0.00 C ATOM 0 H PHE A 29 2.297 4.123 -7.206 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.311 5.423 -7.741 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.547 3.408 -5.667 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.825 4.464 -5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.508 2.084 -7.963 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.927 3.788 -6.111 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.933 0.546 -9.222 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.371 2.248 -7.366 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.376 0.624 -8.928 1.00 0.00 H new ATOM 438 N SER A 30 0.001 7.197 -5.951 1.00 0.00 N ATOM 439 CA SER A 30 0.298 8.396 -5.170 1.00 0.00 C ATOM 440 C SER A 30 0.757 8.066 -3.746 1.00 0.00 C ATOM 441 O SER A 30 1.763 8.602 -3.273 1.00 0.00 O ATOM 442 CB SER A 30 -0.939 9.294 -5.132 1.00 0.00 C ATOM 443 OG SER A 30 -1.597 9.295 -6.391 1.00 0.00 O ATOM 0 H SER A 30 -0.950 7.169 -6.319 1.00 0.00 H new ATOM 0 HA SER A 30 1.124 8.916 -5.656 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.624 8.946 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.649 10.311 -4.867 1.00 0.00 H new ATOM 0 HG SER A 30 -1.348 10.101 -6.889 1.00 0.00 H new ATOM 449 N ASP A 31 0.030 7.186 -3.068 1.00 0.00 N ATOM 450 CA ASP A 31 0.379 6.795 -1.699 1.00 0.00 C ATOM 451 C ASP A 31 -0.350 5.522 -1.293 1.00 0.00 C ATOM 452 O ASP A 31 -1.491 5.288 -1.699 1.00 0.00 O ATOM 453 CB ASP A 31 0.068 7.924 -0.705 1.00 0.00 C ATOM 454 CG ASP A 31 0.378 7.536 0.732 1.00 0.00 C ATOM 455 OD1 ASP A 31 -0.502 6.956 1.405 1.00 0.00 O ATOM 456 OD2 ASP A 31 1.518 7.772 1.186 1.00 0.00 O ATOM 0 H ASP A 31 -0.803 6.728 -3.438 1.00 0.00 H new ATOM 0 HA ASP A 31 1.452 6.602 -1.676 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.646 8.808 -0.972 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.985 8.195 -0.786 1.00 0.00 H new ATOM 461 N GLY A 32 0.323 4.697 -0.502 1.00 0.00 N ATOM 462 CA GLY A 32 -0.257 3.451 -0.056 1.00 0.00 C ATOM 463 C GLY A 32 -0.633 3.467 1.408 1.00 0.00 C ATOM 464 O GLY A 32 0.094 4.008 2.245 1.00 0.00 O ATOM 0 H GLY A 32 1.268 4.873 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.144 3.236 -0.651 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.451 2.642 -0.235 1.00 0.00 H new ATOM 468 N HIS A 33 -1.762 2.854 1.720 1.00 0.00 N ATOM 469 CA HIS A 33 -2.244 2.771 3.087 1.00 0.00 C ATOM 470 C HIS A 33 -2.688 1.353 3.400 1.00 0.00 C ATOM 471 O HIS A 33 -3.432 0.741 2.641 1.00 0.00 O ATOM 472 CB HIS A 33 -3.405 3.746 3.330 1.00 0.00 C ATOM 473 CG HIS A 33 -4.574 3.561 2.402 1.00 0.00 C ATOM 474 ND1 HIS A 33 -4.566 3.960 1.081 1.00 0.00 N ATOM 475 CD2 HIS A 33 -5.783 2.985 2.607 1.00 0.00 C ATOM 476 CE1 HIS A 33 -5.715 3.638 0.519 1.00 0.00 C ATOM 477 NE2 HIS A 33 -6.471 3.048 1.423 1.00 0.00 N ATOM 0 H HIS A 33 -2.368 2.402 1.035 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.423 3.048 3.748 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.750 3.632 4.358 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.034 4.766 3.229 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.792 4.431 0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -6.139 2.556 3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.990 3.826 -0.508 1.00 0.00 H new ATOM 485 N CYS A 34 -2.230 0.842 4.517 1.00 0.00 N ATOM 486 CA CYS A 34 -2.579 -0.504 4.937 1.00 0.00 C ATOM 487 C CYS A 34 -4.012 -0.553 5.453 1.00 0.00 C ATOM 488 O CYS A 34 -4.472 0.377 6.116 1.00 0.00 O ATOM 489 CB CYS A 34 -1.601 -0.979 6.003 1.00 0.00 C ATOM 490 SG CYS A 34 0.135 -0.963 5.449 1.00 0.00 S ATOM 0 H CYS A 34 -1.611 1.337 5.159 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.513 -1.172 4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.699 -0.345 6.884 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.869 -1.991 6.306 1.00 0.00 H new ATOM 495 N SER A 35 -4.721 -1.626 5.127 1.00 0.00 N ATOM 496 CA SER A 35 -6.106 -1.780 5.547 1.00 0.00 C ATOM 497 C SER A 35 -6.206 -2.212 7.015 1.00 0.00 C ATOM 498 O SER A 35 -5.234 -2.130 7.769 1.00 0.00 O ATOM 499 CB SER A 35 -6.817 -2.791 4.645 1.00 0.00 C ATOM 500 OG SER A 35 -6.037 -3.962 4.477 1.00 0.00 O ATOM 0 H SER A 35 -4.359 -2.402 4.573 1.00 0.00 H new ATOM 0 HA SER A 35 -6.595 -0.810 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.783 -3.053 5.077 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.015 -2.340 3.673 1.00 0.00 H new ATOM 0 HG SER A 35 -6.514 -4.593 3.898 1.00 0.00 H new ATOM 506 N LYS A 36 -7.386 -2.675 7.418 1.00 0.00 N ATOM 507 CA LYS A 36 -7.601 -3.110 8.793 1.00 0.00 C ATOM 508 C LYS A 36 -7.946 -4.596 8.869 1.00 0.00 C ATOM 509 O LYS A 36 -7.831 -5.205 9.927 1.00 0.00 O ATOM 510 CB LYS A 36 -8.707 -2.282 9.460 1.00 0.00 C ATOM 511 CG LYS A 36 -10.072 -2.420 8.803 1.00 0.00 C ATOM 512 CD LYS A 36 -11.152 -1.735 9.630 1.00 0.00 C ATOM 513 CE LYS A 36 -12.530 -1.870 8.996 1.00 0.00 C ATOM 514 NZ LYS A 36 -12.653 -1.075 7.742 1.00 0.00 N ATOM 0 H LYS A 36 -8.204 -2.758 6.814 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.665 -2.952 9.330 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.788 -2.580 10.505 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.416 -1.232 9.449 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -10.044 -1.984 7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.316 -3.476 8.684 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.170 -2.166 10.631 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.907 -0.679 9.742 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -12.727 -2.920 8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -13.289 -1.543 9.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.626 -1.143 7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.425 -0.080 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.994 -1.447 7.029 1.00 0.00 H new ATOM 528 N ILE A 37 -8.381 -5.168 7.750 1.00 0.00 N ATOM 529 CA ILE A 37 -8.749 -6.581 7.709 1.00 0.00 C ATOM 530 C ILE A 37 -7.498 -7.459 7.641 1.00 0.00 C ATOM 531 O ILE A 37 -6.833 -7.686 8.649 1.00 0.00 O ATOM 532 CB ILE A 37 -9.667 -6.893 6.504 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.757 -5.825 6.371 1.00 0.00 C ATOM 534 CG2 ILE A 37 -10.299 -8.272 6.662 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.614 -5.983 5.133 1.00 0.00 C ATOM 0 H ILE A 37 -8.487 -4.677 6.862 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.297 -6.802 8.625 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.061 -6.887 5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.397 -5.860 7.252 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.289 -4.841 6.355 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.942 -8.478 5.806 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.515 -9.027 6.716 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.892 -8.298 7.576 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.363 -5.192 5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.986 -5.918 4.245 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.111 -6.953 5.156 1.00 0.00 H new ATOM 547 N LEU A 38 -7.175 -7.938 6.442 1.00 0.00 N ATOM 548 CA LEU A 38 -5.999 -8.781 6.237 1.00 0.00 C ATOM 549 C LEU A 38 -4.726 -7.945 6.318 1.00 0.00 C ATOM 550 O LEU A 38 -3.613 -8.462 6.219 1.00 0.00 O ATOM 551 CB LEU A 38 -6.077 -9.477 4.879 1.00 0.00 C ATOM 552 CG LEU A 38 -5.039 -10.578 4.661 1.00 0.00 C ATOM 553 CD1 LEU A 38 -5.194 -11.677 5.702 1.00 0.00 C ATOM 554 CD2 LEU A 38 -5.153 -11.153 3.259 1.00 0.00 C ATOM 0 H LEU A 38 -7.713 -7.756 5.595 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.975 -9.537 7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.072 -9.907 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.961 -8.728 4.096 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.048 -10.138 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.446 -12.450 5.529 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.057 -11.256 6.698 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.190 -12.112 5.626 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.406 -11.935 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.148 -11.575 3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.987 -10.363 2.527 1.00 0.00 H new ATOM 566 N ARG A 39 -4.923 -6.646 6.494 1.00 0.00 N ATOM 567 CA ARG A 39 -3.840 -5.681 6.599 1.00 0.00 C ATOM 568 C ARG A 39 -3.100 -5.560 5.268 1.00 0.00 C ATOM 569 O ARG A 39 -1.901 -5.290 5.229 1.00 0.00 O ATOM 570 CB ARG A 39 -2.882 -6.076 7.729 1.00 0.00 C ATOM 571 CG ARG A 39 -2.184 -4.900 8.389 1.00 0.00 C ATOM 572 CD ARG A 39 -3.169 -4.022 9.142 1.00 0.00 C ATOM 573 NE ARG A 39 -3.914 -4.774 10.152 1.00 0.00 N ATOM 574 CZ ARG A 39 -4.817 -4.233 10.971 1.00 0.00 C ATOM 575 NH1 ARG A 39 -5.087 -2.933 10.900 1.00 0.00 N ATOM 576 NH2 ARG A 39 -5.457 -4.996 11.850 1.00 0.00 N ATOM 0 H ARG A 39 -5.851 -6.229 6.569 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.263 -4.705 6.838 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.439 -6.626 8.487 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.128 -6.755 7.331 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.422 -5.267 9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.671 -4.307 7.631 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.632 -3.204 9.622 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.868 -3.573 8.436 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.731 -5.774 10.235 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.603 -2.348 10.219 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.778 -2.521 11.527 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.258 -5.995 11.898 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.148 -4.583 12.477 1.00 0.00 H new ATOM 590 N ARG A 40 -3.844 -5.738 4.177 1.00 0.00 N ATOM 591 CA ARG A 40 -3.286 -5.621 2.834 1.00 0.00 C ATOM 592 C ARG A 40 -2.925 -4.172 2.539 1.00 0.00 C ATOM 593 O ARG A 40 -3.532 -3.251 3.093 1.00 0.00 O ATOM 594 CB ARG A 40 -4.276 -6.116 1.775 1.00 0.00 C ATOM 595 CG ARG A 40 -4.352 -7.626 1.644 1.00 0.00 C ATOM 596 CD ARG A 40 -5.302 -8.032 0.524 1.00 0.00 C ATOM 597 NE ARG A 40 -5.346 -9.482 0.330 1.00 0.00 N ATOM 598 CZ ARG A 40 -4.364 -10.198 -0.232 1.00 0.00 C ATOM 599 NH1 ARG A 40 -3.308 -9.600 -0.769 1.00 0.00 N ATOM 600 NH2 ARG A 40 -4.450 -11.518 -0.289 1.00 0.00 N ATOM 0 H ARG A 40 -4.838 -5.965 4.199 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.391 -6.241 2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.268 -5.734 2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.998 -5.693 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.358 -8.027 1.446 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.689 -8.059 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.304 -7.668 0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.991 -7.553 -0.404 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.179 -9.980 0.643 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.237 -8.583 -0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.567 -10.158 -1.194 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.266 -11.993 0.096 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.700 -12.060 -0.718 1.00 0.00 H new ATOM 614 N CYS A 41 -1.947 -3.979 1.671 1.00 0.00 N ATOM 615 CA CYS A 41 -1.508 -2.646 1.293 1.00 0.00 C ATOM 616 C CYS A 41 -2.415 -2.063 0.216 1.00 0.00 C ATOM 617 O CYS A 41 -2.327 -2.441 -0.954 1.00 0.00 O ATOM 618 CB CYS A 41 -0.066 -2.697 0.788 1.00 0.00 C ATOM 619 SG CYS A 41 0.533 -1.139 0.070 1.00 0.00 S ATOM 0 H CYS A 41 -1.438 -4.734 1.212 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.560 -2.004 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.586 -2.976 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.016 -3.484 0.038 1.00 0.00 H new ATOM 624 N LEU A 42 -3.275 -1.136 0.613 1.00 0.00 N ATOM 625 CA LEU A 42 -4.185 -0.486 -0.318 1.00 0.00 C ATOM 626 C LEU A 42 -3.499 0.714 -0.951 1.00 0.00 C ATOM 627 O LEU A 42 -3.142 1.666 -0.257 1.00 0.00 O ATOM 628 CB LEU A 42 -5.456 -0.019 0.409 1.00 0.00 C ATOM 629 CG LEU A 42 -6.552 -1.070 0.608 1.00 0.00 C ATOM 630 CD1 LEU A 42 -6.035 -2.268 1.385 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.748 -0.455 1.320 1.00 0.00 C ATOM 0 H LEU A 42 -3.361 -0.816 1.578 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.462 -1.203 -1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.168 0.364 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.881 0.816 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.865 -1.419 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.837 -2.995 1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.210 -2.727 0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.686 -1.943 2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.520 -1.213 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.437 -0.076 2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.145 0.365 0.722 1.00 0.00 H new ATOM 643 N CYS A 43 -3.321 0.684 -2.255 1.00 0.00 N ATOM 644 CA CYS A 43 -2.681 1.787 -2.939 1.00 0.00 C ATOM 645 C CYS A 43 -3.717 2.755 -3.474 1.00 0.00 C ATOM 646 O CYS A 43 -4.687 2.353 -4.119 1.00 0.00 O ATOM 647 CB CYS A 43 -1.794 1.283 -4.076 1.00 0.00 C ATOM 648 SG CYS A 43 -0.440 0.196 -3.536 1.00 0.00 S ATOM 0 H CYS A 43 -3.608 -0.086 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.052 2.310 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.413 0.745 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.371 2.140 -4.599 1.00 0.00 H new ATOM 653 N THR A 44 -3.504 4.027 -3.209 1.00 0.00 N ATOM 654 CA THR A 44 -4.402 5.062 -3.671 1.00 0.00 C ATOM 655 C THR A 44 -3.685 5.962 -4.659 1.00 0.00 C ATOM 656 O THR A 44 -2.486 6.218 -4.519 1.00 0.00 O ATOM 657 CB THR A 44 -4.948 5.906 -2.508 1.00 0.00 C ATOM 658 OG1 THR A 44 -4.174 5.666 -1.321 1.00 0.00 O ATOM 659 CG2 THR A 44 -6.412 5.585 -2.246 1.00 0.00 C ATOM 0 H THR A 44 -2.708 4.370 -2.671 1.00 0.00 H new ATOM 0 HA THR A 44 -5.247 4.574 -4.157 1.00 0.00 H new ATOM 0 HB THR A 44 -4.870 6.958 -2.782 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.219 5.702 -1.540 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.776 6.195 -1.419 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.997 5.800 -3.140 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.513 4.530 -1.991 1.00 0.00 H new ATOM 667 N LYS A 45 -4.410 6.430 -5.655 1.00 0.00 N ATOM 668 CA LYS A 45 -3.835 7.295 -6.666 1.00 0.00 C ATOM 669 C LYS A 45 -4.915 8.120 -7.339 1.00 0.00 C ATOM 670 O LYS A 45 -6.107 7.821 -7.224 1.00 0.00 O ATOM 671 CB LYS A 45 -3.074 6.481 -7.719 1.00 0.00 C ATOM 672 CG LYS A 45 -3.968 5.847 -8.777 1.00 0.00 C ATOM 673 CD LYS A 45 -3.156 5.176 -9.877 1.00 0.00 C ATOM 674 CE LYS A 45 -2.105 6.113 -10.461 1.00 0.00 C ATOM 675 NZ LYS A 45 -2.688 7.392 -10.950 1.00 0.00 N ATOM 0 H LYS A 45 -5.401 6.225 -5.786 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.133 7.964 -6.169 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.350 7.130 -8.211 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.509 5.695 -7.217 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.621 5.111 -8.307 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.611 6.611 -9.215 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.668 4.287 -9.477 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.825 4.842 -10.670 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.353 6.327 -9.702 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.594 5.613 -11.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.495 7.495 -11.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.716 7.388 -10.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.261 8.188 -10.434 1.00 0.00 H new ATOM 689 N GLU A 46 -4.482 9.144 -8.042 1.00 0.00 N ATOM 690 CA GLU A 46 -5.376 10.028 -8.760 1.00 0.00 C ATOM 691 C GLU A 46 -5.810 9.394 -10.080 1.00 0.00 C ATOM 692 O GLU A 46 -5.041 8.668 -10.721 1.00 0.00 O ATOM 693 CB GLU A 46 -4.712 11.396 -8.998 1.00 0.00 C ATOM 694 CG GLU A 46 -3.430 11.374 -9.837 1.00 0.00 C ATOM 695 CD GLU A 46 -2.286 10.609 -9.190 1.00 0.00 C ATOM 696 OE1 GLU A 46 -2.197 9.379 -9.401 1.00 0.00 O ATOM 697 OE2 GLU A 46 -1.500 11.220 -8.445 1.00 0.00 O ATOM 0 H GLU A 46 -3.496 9.388 -8.132 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.266 10.187 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.434 12.050 -9.488 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.484 11.842 -8.030 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.650 10.929 -10.807 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.110 12.400 -10.022 1.00 0.00 H new ATOM 704 N CYS A 47 -7.042 9.666 -10.471 1.00 0.00 N ATOM 705 CA CYS A 47 -7.606 9.140 -11.704 1.00 0.00 C ATOM 706 C CYS A 47 -8.929 9.836 -11.981 1.00 0.00 C ATOM 707 O CYS A 47 -9.376 10.597 -11.094 1.00 0.00 O ATOM 708 CB CYS A 47 -7.818 7.626 -11.617 1.00 0.00 C ATOM 709 SG CYS A 47 -8.979 7.101 -10.315 1.00 0.00 S ATOM 710 OXT CYS A 47 -9.508 9.623 -13.060 1.00 0.00 O ATOM 0 H CYS A 47 -7.682 10.259 -9.942 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.907 9.331 -12.518 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.184 7.267 -12.579 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.855 7.146 -11.443 1.00 0.00 H new TER 715 CYS A 47