USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -133:sc= -0.0781 (180deg=-0.0938) USER MOD Set 1.2: A 19 HIS : no HD1:sc= -0.0474 X(o=-0.13,f=-0.12) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 40:sc= 0.827 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0278) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.354 K(o=0.35,f=-0.6) USER MOD Single : A 36 THR OG1 : rot -54:sc= 0.735 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 30:sc= 0.0634 USER MOD Single : A 45 SER OG : rot -55:sc= 0.468 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.952 2.404 -22.077 1.00 0.00 N ATOM 2 CA GLY A 1 -5.257 1.472 -21.007 1.00 0.00 C ATOM 3 C GLY A 1 -4.024 0.758 -20.490 1.00 0.00 C ATOM 4 O GLY A 1 -3.540 1.052 -19.397 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.828 2.866 -22.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.287 3.124 -21.731 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.523 1.890 -22.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.733 2.009 -20.186 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.976 0.735 -21.365 1.00 0.00 H new ATOM 8 N SER A 2 -3.514 -0.184 -21.278 1.00 0.00 N ATOM 9 CA SER A 2 -2.333 -0.946 -20.891 1.00 0.00 C ATOM 10 C SER A 2 -1.276 -0.035 -20.275 1.00 0.00 C ATOM 11 O SER A 2 -0.537 0.646 -20.986 1.00 0.00 O ATOM 12 CB SER A 2 -1.751 -1.675 -22.104 1.00 0.00 C ATOM 13 OG SER A 2 -1.385 -0.759 -23.122 1.00 0.00 O ATOM 0 H SER A 2 -3.900 -0.437 -22.187 1.00 0.00 H new ATOM 0 HA SER A 2 -2.633 -1.681 -20.144 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.879 -2.254 -21.800 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.483 -2.382 -22.493 1.00 0.00 H new ATOM 0 HG SER A 2 -0.971 0.032 -22.717 1.00 0.00 H new ATOM 19 N SER A 3 -1.211 -0.029 -18.947 1.00 0.00 N ATOM 20 CA SER A 3 -0.247 0.801 -18.234 1.00 0.00 C ATOM 21 C SER A 3 1.100 0.807 -18.950 1.00 0.00 C ATOM 22 O SER A 3 1.637 -0.244 -19.295 1.00 0.00 O ATOM 23 CB SER A 3 -0.073 0.298 -16.799 1.00 0.00 C ATOM 24 OG SER A 3 -1.134 0.742 -15.971 1.00 0.00 O ATOM 0 H SER A 3 -1.814 -0.589 -18.344 1.00 0.00 H new ATOM 0 HA SER A 3 -0.630 1.821 -18.210 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.035 -0.791 -16.794 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.877 0.652 -16.399 1.00 0.00 H new ATOM 0 HG SER A 3 -1.001 0.406 -15.060 1.00 0.00 H new ATOM 30 N GLY A 4 1.642 2.002 -19.169 1.00 0.00 N ATOM 31 CA GLY A 4 2.921 2.124 -19.842 1.00 0.00 C ATOM 32 C GLY A 4 4.092 1.876 -18.912 1.00 0.00 C ATOM 33 O GLY A 4 3.905 1.499 -17.755 1.00 0.00 O ATOM 0 H GLY A 4 1.217 2.887 -18.892 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.962 1.415 -20.669 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.008 3.122 -20.272 1.00 0.00 H new ATOM 37 N SER A 5 5.303 2.085 -19.419 1.00 0.00 N ATOM 38 CA SER A 5 6.509 1.876 -18.627 1.00 0.00 C ATOM 39 C SER A 5 6.839 3.116 -17.801 1.00 0.00 C ATOM 40 O SER A 5 7.373 4.097 -18.319 1.00 0.00 O ATOM 41 CB SER A 5 7.688 1.528 -19.537 1.00 0.00 C ATOM 42 OG SER A 5 8.881 1.370 -18.789 1.00 0.00 O ATOM 0 H SER A 5 5.475 2.399 -20.374 1.00 0.00 H new ATOM 0 HA SER A 5 6.327 1.045 -17.946 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.472 0.609 -20.081 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.822 2.314 -20.280 1.00 0.00 H new ATOM 0 HG SER A 5 9.619 1.146 -19.394 1.00 0.00 H new ATOM 48 N SER A 6 6.516 3.064 -16.512 1.00 0.00 N ATOM 49 CA SER A 6 6.773 4.184 -15.614 1.00 0.00 C ATOM 50 C SER A 6 7.985 3.904 -14.731 1.00 0.00 C ATOM 51 O SER A 6 8.200 2.775 -14.291 1.00 0.00 O ATOM 52 CB SER A 6 5.546 4.459 -14.743 1.00 0.00 C ATOM 53 OG SER A 6 5.500 5.817 -14.342 1.00 0.00 O ATOM 0 H SER A 6 6.076 2.259 -16.067 1.00 0.00 H new ATOM 0 HA SER A 6 6.983 5.064 -16.221 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.640 4.209 -15.296 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.570 3.817 -13.862 1.00 0.00 H new ATOM 0 HG SER A 6 4.706 5.968 -13.788 1.00 0.00 H new ATOM 59 N GLY A 7 8.776 4.942 -14.475 1.00 0.00 N ATOM 60 CA GLY A 7 9.957 4.788 -13.646 1.00 0.00 C ATOM 61 C GLY A 7 9.620 4.365 -12.230 1.00 0.00 C ATOM 62 O GLY A 7 10.220 3.433 -11.693 1.00 0.00 O ATOM 0 H GLY A 7 8.620 5.886 -14.827 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.619 4.047 -14.095 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.504 5.730 -13.620 1.00 0.00 H new ATOM 66 N THR A 8 8.659 5.052 -11.621 1.00 0.00 N ATOM 67 CA THR A 8 8.245 4.744 -10.258 1.00 0.00 C ATOM 68 C THR A 8 6.910 4.008 -10.242 1.00 0.00 C ATOM 69 O THR A 8 5.956 4.418 -10.900 1.00 0.00 O ATOM 70 CB THR A 8 8.124 6.021 -9.405 1.00 0.00 C ATOM 71 OG1 THR A 8 9.348 6.763 -9.459 1.00 0.00 O ATOM 72 CG2 THR A 8 7.797 5.678 -7.960 1.00 0.00 C ATOM 0 H THR A 8 8.152 5.826 -12.051 1.00 0.00 H new ATOM 0 HA THR A 8 9.016 4.103 -9.831 1.00 0.00 H new ATOM 0 HB THR A 8 7.313 6.627 -9.810 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.263 7.574 -8.916 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.717 6.596 -7.377 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.851 5.138 -7.919 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.589 5.054 -7.546 1.00 0.00 H new ATOM 80 N GLY A 9 6.850 2.917 -9.483 1.00 0.00 N ATOM 81 CA GLY A 9 5.627 2.141 -9.395 1.00 0.00 C ATOM 82 C GLY A 9 4.884 2.375 -8.094 1.00 0.00 C ATOM 83 O GLY A 9 4.110 3.324 -7.977 1.00 0.00 O ATOM 0 H GLY A 9 7.627 2.557 -8.928 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.977 2.397 -10.232 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.865 1.081 -9.488 1.00 0.00 H new ATOM 87 N GLU A 10 5.120 1.507 -7.116 1.00 0.00 N ATOM 88 CA GLU A 10 4.465 1.623 -5.818 1.00 0.00 C ATOM 89 C GLU A 10 5.067 0.643 -4.815 1.00 0.00 C ATOM 90 O GLU A 10 5.199 -0.549 -5.097 1.00 0.00 O ATOM 91 CB GLU A 10 2.962 1.371 -5.956 1.00 0.00 C ATOM 92 CG GLU A 10 2.126 2.094 -4.915 1.00 0.00 C ATOM 93 CD GLU A 10 0.718 2.386 -5.397 1.00 0.00 C ATOM 94 OE1 GLU A 10 0.012 1.429 -5.779 1.00 0.00 O ATOM 95 OE2 GLU A 10 0.322 3.570 -5.393 1.00 0.00 O ATOM 0 H GLU A 10 5.759 0.716 -7.197 1.00 0.00 H new ATOM 0 HA GLU A 10 4.623 2.636 -5.449 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.640 1.683 -6.949 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.773 0.300 -5.881 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.078 1.489 -4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.616 3.030 -4.647 1.00 0.00 H new ATOM 102 N LYS A 11 5.430 1.153 -3.644 1.00 0.00 N ATOM 103 CA LYS A 11 6.018 0.325 -2.597 1.00 0.00 C ATOM 104 C LYS A 11 5.195 -0.941 -2.380 1.00 0.00 C ATOM 105 O LYS A 11 3.966 -0.931 -2.446 1.00 0.00 O ATOM 106 CB LYS A 11 6.115 1.113 -1.289 1.00 0.00 C ATOM 107 CG LYS A 11 6.756 2.481 -1.449 1.00 0.00 C ATOM 108 CD LYS A 11 8.166 2.375 -2.005 1.00 0.00 C ATOM 109 CE LYS A 11 8.651 3.708 -2.552 1.00 0.00 C ATOM 110 NZ LYS A 11 8.701 4.756 -1.495 1.00 0.00 N ATOM 0 H LYS A 11 5.328 2.137 -3.395 1.00 0.00 H new ATOM 0 HA LYS A 11 7.020 0.037 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.115 1.236 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.691 0.533 -0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.147 3.094 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.782 2.987 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.843 2.034 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.191 1.625 -2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.643 3.583 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.990 4.033 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.147 5.614 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.735 4.978 -1.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.256 4.408 -0.687 1.00 0.00 H new ATOM 124 N PRO A 12 5.887 -2.059 -2.113 1.00 0.00 N ATOM 125 CA PRO A 12 5.241 -3.353 -1.878 1.00 0.00 C ATOM 126 C PRO A 12 4.481 -3.391 -0.556 1.00 0.00 C ATOM 127 O PRO A 12 3.776 -4.357 -0.261 1.00 0.00 O ATOM 128 CB PRO A 12 6.414 -4.336 -1.848 1.00 0.00 C ATOM 129 CG PRO A 12 7.587 -3.513 -1.440 1.00 0.00 C ATOM 130 CD PRO A 12 7.354 -2.145 -2.018 1.00 0.00 C ATOM 0 HA PRO A 12 4.496 -3.580 -2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.234 -5.146 -1.141 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.572 -4.794 -2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.674 -3.468 -0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.515 -3.943 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.761 -1.363 -1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.827 -2.035 -2.994 1.00 0.00 H new ATOM 138 N TYR A 13 4.628 -2.334 0.235 1.00 0.00 N ATOM 139 CA TYR A 13 3.957 -2.248 1.527 1.00 0.00 C ATOM 140 C TYR A 13 3.329 -0.871 1.723 1.00 0.00 C ATOM 141 O TYR A 13 4.013 0.093 2.068 1.00 0.00 O ATOM 142 CB TYR A 13 4.944 -2.537 2.659 1.00 0.00 C ATOM 143 CG TYR A 13 5.754 -3.796 2.449 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.251 -5.038 2.815 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.022 -3.744 1.883 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.988 -6.191 2.626 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.766 -4.892 1.689 1.00 0.00 C ATOM 148 CZ TYR A 13 7.245 -6.113 2.062 1.00 0.00 C ATOM 149 OH TYR A 13 7.981 -7.259 1.871 1.00 0.00 O ATOM 0 H TYR A 13 5.205 -1.525 0.005 1.00 0.00 H new ATOM 0 HA TYR A 13 3.164 -2.996 1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.623 -1.691 2.762 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.394 -2.621 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.267 -5.103 3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.433 -2.789 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.583 -7.148 2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.750 -4.833 1.248 1.00 0.00 H new ATOM 0 HH TYR A 13 8.842 -7.030 1.463 1.00 0.00 H new ATOM 159 N LYS A 14 2.022 -0.787 1.502 1.00 0.00 N ATOM 160 CA LYS A 14 1.299 0.470 1.656 1.00 0.00 C ATOM 161 C LYS A 14 0.132 0.311 2.625 1.00 0.00 C ATOM 162 O LYS A 14 -0.628 -0.655 2.545 1.00 0.00 O ATOM 163 CB LYS A 14 0.785 0.956 0.298 1.00 0.00 C ATOM 164 CG LYS A 14 -0.182 2.123 0.396 1.00 0.00 C ATOM 165 CD LYS A 14 -0.439 2.749 -0.964 1.00 0.00 C ATOM 166 CE LYS A 14 -1.557 2.032 -1.705 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.895 2.349 -1.134 1.00 0.00 N ATOM 0 H LYS A 14 1.441 -1.575 1.215 1.00 0.00 H new ATOM 0 HA LYS A 14 1.989 1.210 2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.634 1.250 -0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.292 0.128 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.124 1.781 0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.222 2.875 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.700 3.800 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.473 2.716 -1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.535 2.316 -2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.389 0.956 -1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.435 1.470 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.777 2.819 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.408 2.980 -1.782 1.00 0.00 H new ATOM 181 N CYS A 15 -0.006 1.265 3.539 1.00 0.00 N ATOM 182 CA CYS A 15 -1.081 1.232 4.524 1.00 0.00 C ATOM 183 C CYS A 15 -2.430 1.003 3.849 1.00 0.00 C ATOM 184 O CYS A 15 -2.588 1.251 2.653 1.00 0.00 O ATOM 185 CB CYS A 15 -1.112 2.538 5.320 1.00 0.00 C ATOM 186 SG CYS A 15 -1.594 2.335 7.065 1.00 0.00 S ATOM 0 H CYS A 15 0.614 2.071 3.618 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.890 0.403 5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.126 3.000 5.278 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.807 3.227 4.840 1.00 0.00 H new ATOM 191 N ASP A 16 -3.399 0.528 4.623 1.00 0.00 N ATOM 192 CA ASP A 16 -4.736 0.266 4.102 1.00 0.00 C ATOM 193 C ASP A 16 -5.758 1.208 4.729 1.00 0.00 C ATOM 194 O ASP A 16 -6.959 1.091 4.483 1.00 0.00 O ATOM 195 CB ASP A 16 -5.134 -1.187 4.365 1.00 0.00 C ATOM 196 CG ASP A 16 -4.152 -2.174 3.765 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.000 -2.229 4.244 1.00 0.00 O ATOM 198 OD2 ASP A 16 -4.535 -2.891 2.817 1.00 0.00 O ATOM 0 H ASP A 16 -3.284 0.316 5.614 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.720 0.441 3.026 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.201 -1.353 5.440 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.126 -1.369 3.952 1.00 0.00 H new ATOM 203 N VAL A 17 -5.275 2.142 5.542 1.00 0.00 N ATOM 204 CA VAL A 17 -6.146 3.105 6.205 1.00 0.00 C ATOM 205 C VAL A 17 -5.873 4.522 5.715 1.00 0.00 C ATOM 206 O VAL A 17 -6.795 5.322 5.551 1.00 0.00 O ATOM 207 CB VAL A 17 -5.970 3.060 7.735 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.537 2.702 8.098 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.370 4.390 8.356 1.00 0.00 C ATOM 0 H VAL A 17 -4.284 2.252 5.757 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.171 2.829 5.956 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.625 2.286 8.136 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.432 2.675 9.183 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.291 1.724 7.685 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.860 3.450 7.687 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.240 4.341 9.437 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.743 5.184 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.415 4.599 8.126 1.00 0.00 H new ATOM 219 N CYS A 18 -4.601 4.827 5.481 1.00 0.00 N ATOM 220 CA CYS A 18 -4.205 6.148 5.008 1.00 0.00 C ATOM 221 C CYS A 18 -3.517 6.056 3.649 1.00 0.00 C ATOM 222 O CYS A 18 -3.195 7.073 3.034 1.00 0.00 O ATOM 223 CB CYS A 18 -3.273 6.816 6.020 1.00 0.00 C ATOM 224 SG CYS A 18 -1.582 6.138 6.033 1.00 0.00 S ATOM 0 H CYS A 18 -3.826 4.177 5.611 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.105 6.753 4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.224 7.883 5.803 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.702 6.713 7.017 1.00 0.00 H new ATOM 229 N HIS A 19 -3.296 4.830 3.186 1.00 0.00 N ATOM 230 CA HIS A 19 -2.647 4.604 1.899 1.00 0.00 C ATOM 231 C HIS A 19 -1.222 5.150 1.906 1.00 0.00 C ATOM 232 O HIS A 19 -0.838 5.924 1.030 1.00 0.00 O ATOM 233 CB HIS A 19 -3.451 5.261 0.777 1.00 0.00 C ATOM 234 CG HIS A 19 -4.733 4.551 0.464 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.411 4.711 -0.726 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.459 3.673 1.194 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.499 3.963 -0.713 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.552 3.322 0.441 1.00 0.00 N ATOM 0 H HIS A 19 -3.557 3.978 3.682 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.605 3.529 1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.674 6.291 1.056 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.838 5.300 -0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.223 3.315 2.185 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.223 3.888 -1.511 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.285 2.673 0.726 1.00 0.00 H new ATOM 246 N LYS A 20 -0.442 4.742 2.902 1.00 0.00 N ATOM 247 CA LYS A 20 0.940 5.189 3.024 1.00 0.00 C ATOM 248 C LYS A 20 1.904 4.117 2.526 1.00 0.00 C ATOM 249 O LYS A 20 2.088 3.085 3.172 1.00 0.00 O ATOM 250 CB LYS A 20 1.258 5.539 4.479 1.00 0.00 C ATOM 251 CG LYS A 20 1.008 6.998 4.822 1.00 0.00 C ATOM 252 CD LYS A 20 2.192 7.871 4.443 1.00 0.00 C ATOM 253 CE LYS A 20 3.349 7.693 5.414 1.00 0.00 C ATOM 254 NZ LYS A 20 4.593 8.347 4.920 1.00 0.00 N ATOM 0 H LYS A 20 -0.744 4.102 3.637 1.00 0.00 H new ATOM 0 HA LYS A 20 1.063 6.079 2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.655 4.912 5.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.302 5.301 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.116 7.347 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.812 7.093 5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.521 7.622 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.885 8.917 4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.078 8.113 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.534 6.630 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.358 8.203 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.866 7.929 4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.424 9.366 4.797 1.00 0.00 H new ATOM 268 N SER A 21 2.519 4.369 1.374 1.00 0.00 N ATOM 269 CA SER A 21 3.463 3.424 0.789 1.00 0.00 C ATOM 270 C SER A 21 4.696 3.269 1.674 1.00 0.00 C ATOM 271 O SER A 21 5.068 4.187 2.406 1.00 0.00 O ATOM 272 CB SER A 21 3.878 3.886 -0.609 1.00 0.00 C ATOM 273 OG SER A 21 4.653 5.070 -0.545 1.00 0.00 O ATOM 0 H SER A 21 2.380 5.219 0.828 1.00 0.00 H new ATOM 0 HA SER A 21 2.970 2.455 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.450 3.099 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.990 4.061 -1.216 1.00 0.00 H new ATOM 0 HG SER A 21 4.907 5.344 -1.451 1.00 0.00 H new ATOM 279 N PHE A 22 5.326 2.102 1.600 1.00 0.00 N ATOM 280 CA PHE A 22 6.518 1.825 2.395 1.00 0.00 C ATOM 281 C PHE A 22 7.412 0.805 1.696 1.00 0.00 C ATOM 282 O PHE A 22 7.081 -0.378 1.621 1.00 0.00 O ATOM 283 CB PHE A 22 6.124 1.310 3.781 1.00 0.00 C ATOM 284 CG PHE A 22 5.401 2.328 4.615 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.105 3.265 5.354 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.016 2.348 4.661 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.443 4.203 6.123 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.348 3.285 5.428 1.00 0.00 C ATOM 289 CZ PHE A 22 4.063 4.212 6.160 1.00 0.00 C ATOM 0 H PHE A 22 5.032 1.333 0.998 1.00 0.00 H new ATOM 0 HA PHE A 22 7.075 2.755 2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.491 0.430 3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.022 0.990 4.310 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.185 3.262 5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.452 1.624 4.092 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.004 4.928 6.694 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.268 3.292 5.454 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.543 4.943 6.761 1.00 0.00 H new ATOM 299 N ARG A 23 8.547 1.273 1.186 1.00 0.00 N ATOM 300 CA ARG A 23 9.488 0.403 0.492 1.00 0.00 C ATOM 301 C ARG A 23 9.729 -0.879 1.283 1.00 0.00 C ATOM 302 O ARG A 23 9.977 -1.939 0.707 1.00 0.00 O ATOM 303 CB ARG A 23 10.815 1.131 0.264 1.00 0.00 C ATOM 304 CG ARG A 23 11.930 0.224 -0.230 1.00 0.00 C ATOM 305 CD ARG A 23 13.045 1.021 -0.888 1.00 0.00 C ATOM 306 NE ARG A 23 12.615 1.631 -2.143 1.00 0.00 N ATOM 307 CZ ARG A 23 13.202 2.694 -2.683 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.238 3.260 -2.080 1.00 0.00 N ATOM 309 NH2 ARG A 23 12.752 3.192 -3.827 1.00 0.00 N ATOM 0 H ARG A 23 8.837 2.250 1.241 1.00 0.00 H new ATOM 0 HA ARG A 23 9.055 0.138 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.661 1.931 -0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.127 1.601 1.197 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.334 -0.347 0.606 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.527 -0.496 -0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.386 1.799 -0.205 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.896 0.366 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 23 11.821 1.219 -2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.586 2.880 -1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.687 4.076 -2.496 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.955 2.759 -4.293 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.203 4.008 -4.241 1.00 0.00 H new ATOM 323 N TYR A 24 9.654 -0.775 2.605 1.00 0.00 N ATOM 324 CA TYR A 24 9.867 -1.925 3.476 1.00 0.00 C ATOM 325 C TYR A 24 8.608 -2.242 4.277 1.00 0.00 C ATOM 326 O TYR A 24 7.884 -1.342 4.700 1.00 0.00 O ATOM 327 CB TYR A 24 11.037 -1.663 4.426 1.00 0.00 C ATOM 328 CG TYR A 24 12.309 -1.251 3.721 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.423 -0.001 3.125 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.398 -2.112 3.652 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.584 0.379 2.479 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.563 -1.740 3.009 1.00 0.00 C ATOM 333 CZ TYR A 24 14.651 -0.494 2.424 1.00 0.00 C ATOM 334 OH TYR A 24 15.809 -0.119 1.783 1.00 0.00 O ATOM 0 H TYR A 24 9.447 0.094 3.097 1.00 0.00 H new ATOM 0 HA TYR A 24 10.103 -2.785 2.849 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.753 -0.882 5.131 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.230 -2.564 5.008 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.590 0.685 3.167 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.332 -3.088 4.109 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.656 1.354 2.020 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.400 -2.421 2.965 1.00 0.00 H new ATOM 0 HH TYR A 24 16.463 -0.847 1.836 1.00 0.00 H new ATOM 344 N GLY A 25 8.353 -3.531 4.482 1.00 0.00 N ATOM 345 CA GLY A 25 7.182 -3.946 5.232 1.00 0.00 C ATOM 346 C GLY A 25 7.230 -3.496 6.678 1.00 0.00 C ATOM 347 O GLY A 25 6.224 -3.053 7.232 1.00 0.00 O ATOM 0 H GLY A 25 8.937 -4.295 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.288 -3.540 4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.097 -5.032 5.195 1.00 0.00 H new ATOM 351 N SER A 26 8.403 -3.610 7.293 1.00 0.00 N ATOM 352 CA SER A 26 8.577 -3.217 8.687 1.00 0.00 C ATOM 353 C SER A 26 8.134 -1.773 8.903 1.00 0.00 C ATOM 354 O SER A 26 7.403 -1.471 9.846 1.00 0.00 O ATOM 355 CB SER A 26 10.039 -3.381 9.106 1.00 0.00 C ATOM 356 OG SER A 26 10.346 -4.741 9.361 1.00 0.00 O ATOM 0 H SER A 26 9.247 -3.971 6.848 1.00 0.00 H new ATOM 0 HA SER A 26 7.955 -3.866 9.303 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.691 -2.999 8.321 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.234 -2.787 9.999 1.00 0.00 H new ATOM 0 HG SER A 26 11.286 -4.820 9.625 1.00 0.00 H new ATOM 362 N SER A 27 8.582 -0.885 8.021 1.00 0.00 N ATOM 363 CA SER A 27 8.235 0.529 8.117 1.00 0.00 C ATOM 364 C SER A 27 6.723 0.713 8.205 1.00 0.00 C ATOM 365 O SER A 27 6.221 1.411 9.086 1.00 0.00 O ATOM 366 CB SER A 27 8.784 1.293 6.910 1.00 0.00 C ATOM 367 OG SER A 27 10.196 1.192 6.842 1.00 0.00 O ATOM 0 H SER A 27 9.185 -1.119 7.233 1.00 0.00 H new ATOM 0 HA SER A 27 8.685 0.928 9.026 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.343 0.898 5.995 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.494 2.342 6.977 1.00 0.00 H new ATOM 0 HG SER A 27 10.522 1.687 6.062 1.00 0.00 H new ATOM 373 N LEU A 28 6.003 0.081 7.285 1.00 0.00 N ATOM 374 CA LEU A 28 4.547 0.174 7.257 1.00 0.00 C ATOM 375 C LEU A 28 3.959 -0.066 8.644 1.00 0.00 C ATOM 376 O LEU A 28 3.351 0.826 9.236 1.00 0.00 O ATOM 377 CB LEU A 28 3.971 -0.838 6.264 1.00 0.00 C ATOM 378 CG LEU A 28 2.456 -1.041 6.317 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.732 0.264 6.028 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.029 -2.120 5.332 1.00 0.00 C ATOM 0 H LEU A 28 6.403 -0.501 6.549 1.00 0.00 H new ATOM 0 HA LEU A 28 4.278 1.181 6.938 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.240 -0.522 5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.453 -1.800 6.436 1.00 0.00 H new ATOM 0 HG LEU A 28 2.187 -1.366 7.322 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.655 0.100 6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.015 1.009 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.006 0.620 5.035 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.948 -2.252 5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.311 -1.823 4.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.521 -3.059 5.585 1.00 0.00 H new ATOM 392 N THR A 29 4.147 -1.277 9.159 1.00 0.00 N ATOM 393 CA THR A 29 3.637 -1.635 10.477 1.00 0.00 C ATOM 394 C THR A 29 4.023 -0.590 11.518 1.00 0.00 C ATOM 395 O THR A 29 3.164 -0.034 12.202 1.00 0.00 O ATOM 396 CB THR A 29 4.162 -3.010 10.928 1.00 0.00 C ATOM 397 OG1 THR A 29 3.714 -4.026 10.023 1.00 0.00 O ATOM 398 CG2 THR A 29 3.688 -3.335 12.337 1.00 0.00 C ATOM 0 H THR A 29 4.649 -2.027 8.683 1.00 0.00 H new ATOM 0 HA THR A 29 2.551 -1.678 10.395 1.00 0.00 H new ATOM 0 HB THR A 29 5.251 -2.977 10.927 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.053 -4.898 10.316 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.071 -4.311 12.634 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.054 -2.576 13.028 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.598 -3.351 12.360 1.00 0.00 H new ATOM 406 N VAL A 30 5.321 -0.326 11.632 1.00 0.00 N ATOM 407 CA VAL A 30 5.820 0.654 12.589 1.00 0.00 C ATOM 408 C VAL A 30 5.084 1.982 12.451 1.00 0.00 C ATOM 409 O VAL A 30 5.043 2.782 13.386 1.00 0.00 O ATOM 410 CB VAL A 30 7.331 0.895 12.408 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.814 1.988 13.350 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.107 -0.394 12.631 1.00 0.00 C ATOM 0 H VAL A 30 6.046 -0.777 11.074 1.00 0.00 H new ATOM 0 HA VAL A 30 5.641 0.245 13.583 1.00 0.00 H new ATOM 0 HB VAL A 30 7.508 1.226 11.385 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.883 2.144 13.208 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.280 2.914 13.137 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.625 1.689 14.381 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.172 -0.205 12.499 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.926 -0.758 13.642 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.780 -1.145 11.912 1.00 0.00 H new ATOM 422 N HIS A 31 4.503 2.210 11.277 1.00 0.00 N ATOM 423 CA HIS A 31 3.766 3.442 11.016 1.00 0.00 C ATOM 424 C HIS A 31 2.306 3.300 11.434 1.00 0.00 C ATOM 425 O HIS A 31 1.762 4.163 12.122 1.00 0.00 O ATOM 426 CB HIS A 31 3.851 3.807 9.534 1.00 0.00 C ATOM 427 CG HIS A 31 2.627 4.497 9.016 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.539 5.866 8.873 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.438 4.000 8.604 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.347 6.180 8.397 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.660 5.066 8.225 1.00 0.00 N ATOM 0 H HIS A 31 4.528 1.559 10.492 1.00 0.00 H new ATOM 0 HA HIS A 31 4.219 4.239 11.606 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.716 4.452 9.376 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.020 2.900 8.954 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.278 6.532 9.099 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.154 2.958 8.578 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.995 7.179 8.185 1.00 0.00 H new ATOM 439 N GLN A 32 1.678 2.207 11.013 1.00 0.00 N ATOM 440 CA GLN A 32 0.280 1.954 11.343 1.00 0.00 C ATOM 441 C GLN A 32 0.039 2.107 12.841 1.00 0.00 C ATOM 442 O GLN A 32 -1.103 2.228 13.286 1.00 0.00 O ATOM 443 CB GLN A 32 -0.127 0.552 10.889 1.00 0.00 C ATOM 444 CG GLN A 32 0.193 0.268 9.430 1.00 0.00 C ATOM 445 CD GLN A 32 -0.480 -0.991 8.920 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.018 -2.100 9.119 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.619 -0.827 8.257 1.00 0.00 N ATOM 0 H GLN A 32 2.115 1.483 10.443 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.330 2.689 10.818 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.379 -0.184 11.513 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.198 0.424 11.049 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.121 1.116 8.821 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.272 0.173 9.310 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.996 0.110 8.115 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.117 -1.638 7.890 1.00 0.00 H new ATOM 456 N ARG A 33 1.120 2.100 13.614 1.00 0.00 N ATOM 457 CA ARG A 33 1.025 2.236 15.062 1.00 0.00 C ATOM 458 C ARG A 33 0.104 3.393 15.440 1.00 0.00 C ATOM 459 O ARG A 33 -0.621 3.322 16.434 1.00 0.00 O ATOM 460 CB ARG A 33 2.412 2.456 15.667 1.00 0.00 C ATOM 461 CG ARG A 33 3.367 1.296 15.440 1.00 0.00 C ATOM 462 CD ARG A 33 4.648 1.462 16.243 1.00 0.00 C ATOM 463 NE ARG A 33 5.484 0.266 16.195 1.00 0.00 N ATOM 464 CZ ARG A 33 5.147 -0.889 16.758 1.00 0.00 C ATOM 465 NH1 ARG A 33 3.998 -1.003 17.409 1.00 0.00 N ATOM 466 NH2 ARG A 33 5.961 -1.933 16.671 1.00 0.00 N ATOM 0 H ARG A 33 2.072 2.002 13.261 1.00 0.00 H new ATOM 0 HA ARG A 33 0.604 1.313 15.462 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.845 3.361 15.241 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.309 2.626 16.739 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.880 0.362 15.720 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.608 1.224 14.379 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.210 2.312 15.857 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.399 1.689 17.280 1.00 0.00 H new ATOM 0 HE ARG A 33 6.375 0.320 15.702 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.370 -0.202 17.479 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.742 -1.891 17.840 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.846 -1.849 16.172 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.701 -2.819 17.104 1.00 0.00 H new ATOM 480 N ILE A 34 0.138 4.455 14.643 1.00 0.00 N ATOM 481 CA ILE A 34 -0.694 5.625 14.894 1.00 0.00 C ATOM 482 C ILE A 34 -2.168 5.312 14.661 1.00 0.00 C ATOM 483 O ILE A 34 -3.047 5.921 15.272 1.00 0.00 O ATOM 484 CB ILE A 34 -0.284 6.809 13.998 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.966 6.703 12.632 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.228 6.855 13.839 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.407 5.598 11.762 1.00 0.00 C ATOM 0 H ILE A 34 0.733 4.529 13.818 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.545 5.901 15.938 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.608 7.735 14.474 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.033 6.534 12.780 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.863 7.654 12.109 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.502 7.697 13.203 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.693 6.973 14.818 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.574 5.928 13.382 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.937 5.581 10.810 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.653 5.776 11.584 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.534 4.639 12.265 1.00 0.00 H new ATOM 499 N HIS A 35 -2.432 4.356 13.776 1.00 0.00 N ATOM 500 CA HIS A 35 -3.800 3.960 13.464 1.00 0.00 C ATOM 501 C HIS A 35 -4.376 3.078 14.569 1.00 0.00 C ATOM 502 O HIS A 35 -5.593 2.943 14.700 1.00 0.00 O ATOM 503 CB HIS A 35 -3.847 3.218 12.128 1.00 0.00 C ATOM 504 CG HIS A 35 -3.496 4.079 10.953 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.069 5.312 10.726 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.623 3.878 9.938 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.565 5.832 9.621 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.685 4.982 9.124 1.00 0.00 N ATOM 0 H HIS A 35 -1.716 3.841 13.262 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.405 4.863 13.391 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.160 2.373 12.167 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.847 2.810 11.983 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.772 5.754 11.318 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.995 3.011 9.795 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.828 6.790 9.196 1.00 0.00 H new ATOM 516 N THR A 36 -3.492 2.478 15.361 1.00 0.00 N ATOM 517 CA THR A 36 -3.912 1.609 16.453 1.00 0.00 C ATOM 518 C THR A 36 -3.670 2.268 17.805 1.00 0.00 C ATOM 519 O THR A 36 -3.246 1.616 18.758 1.00 0.00 O ATOM 520 CB THR A 36 -3.170 0.259 16.412 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.698 -0.620 17.411 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.678 0.455 16.639 1.00 0.00 C ATOM 0 H THR A 36 -2.481 2.578 15.266 1.00 0.00 H new ATOM 0 HA THR A 36 -4.980 1.433 16.325 1.00 0.00 H new ATOM 0 HB THR A 36 -3.317 -0.182 15.426 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.675 -0.175 18.284 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.175 -0.511 16.606 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.273 1.102 15.860 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.516 0.915 17.614 1.00 0.00 H new ATOM 530 N GLY A 37 -3.942 3.567 17.882 1.00 0.00 N ATOM 531 CA GLY A 37 -3.749 4.294 19.124 1.00 0.00 C ATOM 532 C GLY A 37 -4.803 3.962 20.161 1.00 0.00 C ATOM 533 O GLY A 37 -4.521 3.281 21.146 1.00 0.00 O ATOM 0 H GLY A 37 -4.293 4.129 17.107 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.763 4.063 19.527 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.768 5.365 18.921 1.00 0.00 H new ATOM 537 N GLU A 38 -6.022 4.445 19.939 1.00 0.00 N ATOM 538 CA GLU A 38 -7.121 4.196 20.864 1.00 0.00 C ATOM 539 C GLU A 38 -8.422 3.943 20.108 1.00 0.00 C ATOM 540 O GLU A 38 -8.663 4.526 19.050 1.00 0.00 O ATOM 541 CB GLU A 38 -7.294 5.382 21.816 1.00 0.00 C ATOM 542 CG GLU A 38 -7.586 6.694 21.106 1.00 0.00 C ATOM 543 CD GLU A 38 -7.506 7.890 22.036 1.00 0.00 C ATOM 544 OE1 GLU A 38 -8.292 7.940 23.005 1.00 0.00 O ATOM 545 OE2 GLU A 38 -6.660 8.775 21.793 1.00 0.00 O ATOM 0 H GLU A 38 -6.273 5.010 19.128 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.879 3.305 21.444 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.106 5.165 22.510 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.388 5.494 22.412 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.877 6.826 20.288 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.580 6.649 20.662 1.00 0.00 H new ATOM 552 N LYS A 39 -9.259 3.069 20.658 1.00 0.00 N ATOM 553 CA LYS A 39 -10.536 2.737 20.037 1.00 0.00 C ATOM 554 C LYS A 39 -11.699 3.164 20.927 1.00 0.00 C ATOM 555 O LYS A 39 -11.743 2.863 22.120 1.00 0.00 O ATOM 556 CB LYS A 39 -10.616 1.235 19.760 1.00 0.00 C ATOM 557 CG LYS A 39 -11.758 0.847 18.836 1.00 0.00 C ATOM 558 CD LYS A 39 -11.630 -0.592 18.365 1.00 0.00 C ATOM 559 CE LYS A 39 -12.626 -0.906 17.258 1.00 0.00 C ATOM 560 NZ LYS A 39 -12.228 -2.112 16.481 1.00 0.00 N ATOM 0 H LYS A 39 -9.076 2.578 21.533 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.605 3.278 19.093 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.675 0.905 19.320 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.729 0.705 20.706 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -12.708 0.978 19.355 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.772 1.513 17.973 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.616 -0.770 18.005 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.793 -1.267 19.205 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.614 -1.063 17.692 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -12.705 -0.051 16.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -12.931 -2.293 15.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.297 -1.953 16.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.178 -2.934 17.117 1.00 0.00 H new ATOM 574 N PRO A 40 -12.666 3.881 20.334 1.00 0.00 N ATOM 575 CA PRO A 40 -13.849 4.362 21.054 1.00 0.00 C ATOM 576 C PRO A 40 -14.792 3.229 21.443 1.00 0.00 C ATOM 577 O PRO A 40 -15.509 2.689 20.600 1.00 0.00 O ATOM 578 CB PRO A 40 -14.522 5.296 20.046 1.00 0.00 C ATOM 579 CG PRO A 40 -14.073 4.803 18.714 1.00 0.00 C ATOM 580 CD PRO A 40 -12.679 4.277 18.916 1.00 0.00 C ATOM 0 HA PRO A 40 -13.585 4.846 21.994 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -15.608 5.260 20.136 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.223 6.332 20.206 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.736 4.021 18.344 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -14.084 5.606 17.977 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -12.470 3.431 18.261 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.928 5.038 18.704 1.00 0.00 H new ATOM 588 N SER A 41 -14.786 2.873 22.723 1.00 0.00 N ATOM 589 CA SER A 41 -15.640 1.801 23.223 1.00 0.00 C ATOM 590 C SER A 41 -17.053 2.311 23.489 1.00 0.00 C ATOM 591 O SER A 41 -17.659 1.988 24.509 1.00 0.00 O ATOM 592 CB SER A 41 -15.050 1.206 24.503 1.00 0.00 C ATOM 593 OG SER A 41 -13.821 0.551 24.242 1.00 0.00 O ATOM 0 H SER A 41 -14.199 3.311 23.433 1.00 0.00 H new ATOM 0 HA SER A 41 -15.691 1.024 22.460 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.896 1.996 25.237 1.00 0.00 H new ATOM 0 HB3 SER A 41 -15.757 0.500 24.939 1.00 0.00 H new ATOM 0 HG SER A 41 -13.464 0.181 25.076 1.00 0.00 H new ATOM 599 N GLY A 42 -17.572 3.110 22.561 1.00 0.00 N ATOM 600 CA GLY A 42 -18.909 3.652 22.713 1.00 0.00 C ATOM 601 C GLY A 42 -19.921 2.956 21.824 1.00 0.00 C ATOM 602 O GLY A 42 -19.576 2.112 20.997 1.00 0.00 O ATOM 0 H GLY A 42 -17.090 3.391 21.707 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -19.219 3.559 23.754 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.895 4.716 22.478 1.00 0.00 H new ATOM 606 N PRO A 43 -21.204 3.310 21.992 1.00 0.00 N ATOM 607 CA PRO A 43 -22.296 2.724 21.209 1.00 0.00 C ATOM 608 C PRO A 43 -22.263 3.166 19.749 1.00 0.00 C ATOM 609 O PRO A 43 -23.110 2.765 18.951 1.00 0.00 O ATOM 610 CB PRO A 43 -23.553 3.256 21.900 1.00 0.00 C ATOM 611 CG PRO A 43 -23.120 4.522 22.554 1.00 0.00 C ATOM 612 CD PRO A 43 -21.687 4.309 22.960 1.00 0.00 C ATOM 0 HA PRO A 43 -22.238 1.636 21.179 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -24.353 3.435 21.182 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -23.934 2.543 22.631 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -23.211 5.366 21.870 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -23.742 4.746 23.421 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -21.112 5.233 22.905 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -21.609 3.946 23.985 1.00 0.00 H new ATOM 620 N SER A 44 -21.280 3.993 19.408 1.00 0.00 N ATOM 621 CA SER A 44 -21.139 4.491 18.045 1.00 0.00 C ATOM 622 C SER A 44 -19.671 4.720 17.699 1.00 0.00 C ATOM 623 O SER A 44 -18.811 4.746 18.579 1.00 0.00 O ATOM 624 CB SER A 44 -21.925 5.792 17.871 1.00 0.00 C ATOM 625 OG SER A 44 -23.255 5.533 17.454 1.00 0.00 O ATOM 0 H SER A 44 -20.570 4.332 20.057 1.00 0.00 H new ATOM 0 HA SER A 44 -21.541 3.739 17.366 1.00 0.00 H new ATOM 0 HB2 SER A 44 -21.936 6.342 18.812 1.00 0.00 H new ATOM 0 HB3 SER A 44 -21.427 6.426 17.137 1.00 0.00 H new ATOM 0 HG SER A 44 -23.544 4.664 17.803 1.00 0.00 H new ATOM 631 N SER A 45 -19.392 4.887 16.410 1.00 0.00 N ATOM 632 CA SER A 45 -18.028 5.110 15.946 1.00 0.00 C ATOM 633 C SER A 45 -17.166 3.874 16.179 1.00 0.00 C ATOM 634 O SER A 45 -16.010 3.977 16.589 1.00 0.00 O ATOM 635 CB SER A 45 -17.415 6.316 16.660 1.00 0.00 C ATOM 636 OG SER A 45 -16.163 6.662 16.093 1.00 0.00 O ATOM 0 H SER A 45 -20.093 4.872 15.669 1.00 0.00 H new ATOM 0 HA SER A 45 -18.063 5.310 14.875 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.095 7.166 16.594 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.288 6.090 17.719 1.00 0.00 H new ATOM 0 HG SER A 45 -15.575 5.878 16.095 1.00 0.00 H new ATOM 642 N GLY A 46 -17.737 2.702 15.914 1.00 0.00 N ATOM 643 CA GLY A 46 -17.007 1.462 16.100 1.00 0.00 C ATOM 644 C GLY A 46 -17.253 0.470 14.981 1.00 0.00 C ATOM 645 O GLY A 46 -17.737 0.870 13.923 1.00 0.00 O ATOM 0 H GLY A 46 -18.692 2.590 15.574 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.940 1.678 16.162 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.297 1.013 17.050 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.344 4.585 7.832 1.00 0.00 ZN