USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.141 K(o=0.14,f=-1.1) USER MOD Set 2.1: A 8 THR OG1 : rot -9:sc= 0.57 USER MOD Set 2.2: A 12 HIS : no HD1:sc= -1.19 K(o=-0.62,f=0.21) USER MOD Single : A 1 GLY N :NH3+ 132:sc= 0.0221 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -33:sc= 0.735 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.208 (180deg=-0.899) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -140:sc= -0.372 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0968 (180deg=-0.0968) USER MOD Single : A 36 THR OG1 : rot 177:sc= -0.962 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 -58:sc= 0.03 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.596 -37.159 -2.255 1.00 0.00 N ATOM 2 CA GLY A 1 -1.507 -35.734 -2.515 1.00 0.00 C ATOM 3 C GLY A 1 -2.844 -35.130 -2.895 1.00 0.00 C ATOM 4 O GLY A 1 -3.679 -35.791 -3.513 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.837 -37.653 -2.766 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.497 -37.333 -1.234 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.518 -37.514 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.122 -35.229 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.791 -35.558 -3.318 1.00 0.00 H new ATOM 8 N SER A 2 -3.049 -33.869 -2.526 1.00 0.00 N ATOM 9 CA SER A 2 -4.296 -33.177 -2.828 1.00 0.00 C ATOM 10 C SER A 2 -4.052 -31.687 -3.047 1.00 0.00 C ATOM 11 O SER A 2 -3.575 -30.987 -2.154 1.00 0.00 O ATOM 12 CB SER A 2 -5.303 -33.378 -1.694 1.00 0.00 C ATOM 13 OG SER A 2 -6.573 -32.853 -2.040 1.00 0.00 O ATOM 0 H SER A 2 -2.367 -33.306 -2.017 1.00 0.00 H new ATOM 0 HA SER A 2 -4.703 -33.600 -3.746 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.394 -34.441 -1.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.939 -32.891 -0.790 1.00 0.00 H new ATOM 0 HG SER A 2 -7.199 -32.996 -1.299 1.00 0.00 H new ATOM 19 N SER A 3 -4.381 -31.210 -4.243 1.00 0.00 N ATOM 20 CA SER A 3 -4.194 -29.804 -4.583 1.00 0.00 C ATOM 21 C SER A 3 -5.538 -29.098 -4.734 1.00 0.00 C ATOM 22 O SER A 3 -6.178 -29.175 -5.781 1.00 0.00 O ATOM 23 CB SER A 3 -3.389 -29.673 -5.877 1.00 0.00 C ATOM 24 OG SER A 3 -3.046 -28.322 -6.130 1.00 0.00 O ATOM 0 H SER A 3 -4.778 -31.776 -4.993 1.00 0.00 H new ATOM 0 HA SER A 3 -3.643 -29.330 -3.771 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.483 -30.275 -5.808 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.970 -30.066 -6.711 1.00 0.00 H new ATOM 0 HG SER A 3 -2.531 -28.266 -6.962 1.00 0.00 H new ATOM 30 N GLY A 4 -5.959 -28.410 -3.677 1.00 0.00 N ATOM 31 CA GLY A 4 -7.225 -27.700 -3.711 1.00 0.00 C ATOM 32 C GLY A 4 -7.047 -26.196 -3.644 1.00 0.00 C ATOM 33 O GLY A 4 -5.931 -25.689 -3.760 1.00 0.00 O ATOM 0 H GLY A 4 -5.447 -28.331 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.759 -27.959 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.844 -28.027 -2.876 1.00 0.00 H new ATOM 37 N SER A 5 -8.151 -25.479 -3.457 1.00 0.00 N ATOM 38 CA SER A 5 -8.114 -24.023 -3.380 1.00 0.00 C ATOM 39 C SER A 5 -8.868 -23.525 -2.151 1.00 0.00 C ATOM 40 O SER A 5 -9.757 -24.203 -1.637 1.00 0.00 O ATOM 41 CB SER A 5 -8.715 -23.409 -4.646 1.00 0.00 C ATOM 42 OG SER A 5 -10.113 -23.631 -4.706 1.00 0.00 O ATOM 0 H SER A 5 -9.082 -25.883 -3.356 1.00 0.00 H new ATOM 0 HA SER A 5 -7.072 -23.714 -3.295 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.512 -22.338 -4.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.237 -23.840 -5.525 1.00 0.00 H new ATOM 0 HG SER A 5 -10.474 -23.228 -5.523 1.00 0.00 H new ATOM 48 N SER A 6 -8.507 -22.333 -1.686 1.00 0.00 N ATOM 49 CA SER A 6 -9.146 -21.744 -0.515 1.00 0.00 C ATOM 50 C SER A 6 -9.863 -20.448 -0.883 1.00 0.00 C ATOM 51 O SER A 6 -11.058 -20.294 -0.631 1.00 0.00 O ATOM 52 CB SER A 6 -8.109 -21.473 0.576 1.00 0.00 C ATOM 53 OG SER A 6 -8.726 -21.002 1.761 1.00 0.00 O ATOM 0 H SER A 6 -7.776 -21.757 -2.102 1.00 0.00 H new ATOM 0 HA SER A 6 -9.883 -22.453 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.554 -22.387 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.387 -20.737 0.221 1.00 0.00 H new ATOM 0 HG SER A 6 -8.042 -20.838 2.443 1.00 0.00 H new ATOM 59 N GLY A 7 -9.125 -19.519 -1.481 1.00 0.00 N ATOM 60 CA GLY A 7 -9.706 -18.248 -1.874 1.00 0.00 C ATOM 61 C GLY A 7 -9.095 -17.077 -1.131 1.00 0.00 C ATOM 62 O GLY A 7 -8.703 -17.203 0.030 1.00 0.00 O ATOM 0 H GLY A 7 -8.134 -19.623 -1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.569 -18.105 -2.946 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.780 -18.271 -1.690 1.00 0.00 H new ATOM 66 N THR A 8 -9.012 -15.931 -1.801 1.00 0.00 N ATOM 67 CA THR A 8 -8.442 -14.733 -1.198 1.00 0.00 C ATOM 68 C THR A 8 -9.432 -14.074 -0.243 1.00 0.00 C ATOM 69 O THR A 8 -9.073 -13.172 0.512 1.00 0.00 O ATOM 70 CB THR A 8 -8.022 -13.710 -2.270 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.613 -12.488 -1.647 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.166 -13.436 -3.234 1.00 0.00 C ATOM 0 H THR A 8 -9.333 -15.808 -2.761 1.00 0.00 H new ATOM 0 HA THR A 8 -7.559 -15.048 -0.642 1.00 0.00 H new ATOM 0 HB THR A 8 -7.187 -14.128 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.823 -12.522 -0.690 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.846 -12.711 -3.982 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.455 -14.363 -3.728 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.018 -13.037 -2.683 1.00 0.00 H new ATOM 80 N GLY A 9 -10.679 -14.532 -0.282 1.00 0.00 N ATOM 81 CA GLY A 9 -11.701 -13.975 0.585 1.00 0.00 C ATOM 82 C GLY A 9 -11.864 -12.479 0.403 1.00 0.00 C ATOM 83 O GLY A 9 -11.599 -11.703 1.320 1.00 0.00 O ATOM 0 H GLY A 9 -11.000 -15.279 -0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.652 -14.468 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.446 -14.186 1.624 1.00 0.00 H new ATOM 87 N GLY A 10 -12.299 -12.072 -0.786 1.00 0.00 N ATOM 88 CA GLY A 10 -12.487 -10.660 -1.064 1.00 0.00 C ATOM 89 C GLY A 10 -11.706 -10.200 -2.278 1.00 0.00 C ATOM 90 O GLY A 10 -11.195 -11.017 -3.044 1.00 0.00 O ATOM 0 H GLY A 10 -12.524 -12.695 -1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.547 -10.462 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.179 -10.078 -0.196 1.00 0.00 H new ATOM 94 N LYS A 11 -11.615 -8.886 -2.458 1.00 0.00 N ATOM 95 CA LYS A 11 -10.892 -8.317 -3.589 1.00 0.00 C ATOM 96 C LYS A 11 -9.764 -7.408 -3.111 1.00 0.00 C ATOM 97 O LYS A 11 -10.002 -6.418 -2.417 1.00 0.00 O ATOM 98 CB LYS A 11 -11.848 -7.531 -4.489 1.00 0.00 C ATOM 99 CG LYS A 11 -12.519 -8.382 -5.553 1.00 0.00 C ATOM 100 CD LYS A 11 -11.675 -8.465 -6.814 1.00 0.00 C ATOM 101 CE LYS A 11 -11.738 -7.173 -7.613 1.00 0.00 C ATOM 102 NZ LYS A 11 -11.338 -7.379 -9.033 1.00 0.00 N ATOM 0 H LYS A 11 -12.033 -8.195 -1.835 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.457 -9.137 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.615 -7.065 -3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.297 -6.725 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.692 -9.385 -5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.495 -7.962 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.640 -8.679 -6.547 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.022 -9.293 -7.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.751 -6.772 -7.576 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.084 -6.431 -7.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.394 -6.475 -9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.363 -7.738 -9.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.978 -8.068 -9.477 1.00 0.00 H new ATOM 116 N HIS A 12 -8.535 -7.748 -3.487 1.00 0.00 N ATOM 117 CA HIS A 12 -7.371 -6.961 -3.098 1.00 0.00 C ATOM 118 C HIS A 12 -6.669 -6.386 -4.325 1.00 0.00 C ATOM 119 O HIS A 12 -6.430 -7.093 -5.304 1.00 0.00 O ATOM 120 CB HIS A 12 -6.394 -7.819 -2.293 1.00 0.00 C ATOM 121 CG HIS A 12 -5.393 -8.541 -3.141 1.00 0.00 C ATOM 122 ND1 HIS A 12 -5.519 -9.870 -3.487 1.00 0.00 N ATOM 123 CD2 HIS A 12 -4.244 -8.112 -3.713 1.00 0.00 C ATOM 124 CE1 HIS A 12 -4.490 -10.227 -4.235 1.00 0.00 C ATOM 125 NE2 HIS A 12 -3.702 -9.179 -4.388 1.00 0.00 N ATOM 0 H HIS A 12 -8.320 -8.563 -4.061 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.714 -6.134 -2.476 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.865 -7.184 -1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.958 -8.548 -1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.830 -7.116 -3.651 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.322 -11.210 -4.651 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.832 -9.164 -4.921 1.00 0.00 H new ATOM 133 N PHE A 13 -6.344 -5.099 -4.266 1.00 0.00 N ATOM 134 CA PHE A 13 -5.671 -4.429 -5.373 1.00 0.00 C ATOM 135 C PHE A 13 -4.201 -4.181 -5.047 1.00 0.00 C ATOM 136 O PHE A 13 -3.876 -3.545 -4.045 1.00 0.00 O ATOM 137 CB PHE A 13 -6.365 -3.102 -5.691 1.00 0.00 C ATOM 138 CG PHE A 13 -7.793 -3.262 -6.128 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.735 -3.815 -5.276 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.193 -2.860 -7.392 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.049 -3.964 -5.676 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.506 -3.006 -7.798 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.436 -3.558 -6.939 1.00 0.00 C ATOM 0 H PHE A 13 -6.536 -4.499 -3.464 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.726 -5.079 -6.246 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.333 -2.464 -4.808 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.809 -2.589 -6.475 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.439 -4.133 -4.287 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.470 -2.427 -8.068 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.773 -4.397 -5.002 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.805 -2.689 -8.786 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.463 -3.672 -7.253 1.00 0.00 H new ATOM 153 N GLU A 14 -3.318 -4.690 -5.900 1.00 0.00 N ATOM 154 CA GLU A 14 -1.883 -4.526 -5.702 1.00 0.00 C ATOM 155 C GLU A 14 -1.357 -3.335 -6.498 1.00 0.00 C ATOM 156 O GLU A 14 -1.837 -3.045 -7.594 1.00 0.00 O ATOM 157 CB GLU A 14 -1.140 -5.798 -6.115 1.00 0.00 C ATOM 158 CG GLU A 14 0.359 -5.734 -5.870 1.00 0.00 C ATOM 159 CD GLU A 14 1.139 -6.661 -6.781 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.604 -7.034 -7.846 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.284 -7.014 -6.430 1.00 0.00 O ATOM 0 H GLU A 14 -3.571 -5.219 -6.734 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.707 -4.339 -4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.553 -6.644 -5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.319 -5.986 -7.174 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.704 -4.711 -6.018 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.565 -5.993 -4.832 1.00 0.00 H new ATOM 168 N CYS A 15 -0.367 -2.647 -5.937 1.00 0.00 N ATOM 169 CA CYS A 15 0.225 -1.487 -6.592 1.00 0.00 C ATOM 170 C CYS A 15 1.100 -1.913 -7.767 1.00 0.00 C ATOM 171 O CYS A 15 1.946 -2.798 -7.638 1.00 0.00 O ATOM 172 CB CYS A 15 1.053 -0.679 -5.592 1.00 0.00 C ATOM 173 SG CYS A 15 1.705 0.887 -6.259 1.00 0.00 S ATOM 0 H CYS A 15 0.042 -2.873 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.584 -0.863 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.438 -0.461 -4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.887 -1.291 -5.249 1.00 0.00 H new ATOM 178 N THR A 16 0.889 -1.277 -8.916 1.00 0.00 N ATOM 179 CA THR A 16 1.657 -1.590 -10.114 1.00 0.00 C ATOM 180 C THR A 16 2.982 -0.836 -10.131 1.00 0.00 C ATOM 181 O THR A 16 3.534 -0.556 -11.195 1.00 0.00 O ATOM 182 CB THR A 16 0.868 -1.247 -11.392 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.519 -1.550 -11.208 1.00 0.00 O ATOM 184 CG2 THR A 16 1.408 -2.020 -12.585 1.00 0.00 C ATOM 0 H THR A 16 0.193 -0.542 -9.041 1.00 0.00 H new ATOM 0 HA THR A 16 1.853 -2.662 -10.093 1.00 0.00 H new ATOM 0 HB THR A 16 0.983 -0.181 -11.588 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.014 -1.327 -12.024 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.835 -1.761 -13.476 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.456 -1.764 -12.740 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.320 -3.090 -12.395 1.00 0.00 H new ATOM 192 N GLU A 17 3.488 -0.511 -8.945 1.00 0.00 N ATOM 193 CA GLU A 17 4.749 0.211 -8.825 1.00 0.00 C ATOM 194 C GLU A 17 5.693 -0.500 -7.859 1.00 0.00 C ATOM 195 O GLU A 17 6.806 -0.877 -8.226 1.00 0.00 O ATOM 196 CB GLU A 17 4.499 1.644 -8.350 1.00 0.00 C ATOM 197 CG GLU A 17 3.483 2.396 -9.193 1.00 0.00 C ATOM 198 CD GLU A 17 4.017 2.756 -10.566 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.985 3.541 -10.639 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.467 2.252 -11.568 1.00 0.00 O ATOM 0 H GLU A 17 3.044 -0.736 -8.055 1.00 0.00 H new ATOM 0 HA GLU A 17 5.217 0.239 -9.809 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.154 1.620 -7.316 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.442 2.191 -8.359 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.586 1.786 -9.304 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.187 3.307 -8.672 1.00 0.00 H new ATOM 207 N CYS A 18 5.240 -0.679 -6.623 1.00 0.00 N ATOM 208 CA CYS A 18 6.042 -1.342 -5.602 1.00 0.00 C ATOM 209 C CYS A 18 5.548 -2.766 -5.363 1.00 0.00 C ATOM 210 O CYS A 18 6.338 -3.673 -5.103 1.00 0.00 O ATOM 211 CB CYS A 18 5.999 -0.550 -4.295 1.00 0.00 C ATOM 212 SG CYS A 18 4.322 -0.312 -3.624 1.00 0.00 S ATOM 0 H CYS A 18 4.321 -0.374 -6.304 1.00 0.00 H new ATOM 0 HA CYS A 18 7.072 -1.387 -5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.607 -1.065 -3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.455 0.426 -4.459 1.00 0.00 H new ATOM 217 N GLY A 19 4.235 -2.955 -5.454 1.00 0.00 N ATOM 218 CA GLY A 19 3.658 -4.270 -5.245 1.00 0.00 C ATOM 219 C GLY A 19 2.919 -4.376 -3.926 1.00 0.00 C ATOM 220 O GLY A 19 2.776 -5.466 -3.371 1.00 0.00 O ATOM 0 H GLY A 19 3.561 -2.221 -5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.972 -4.496 -6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.449 -5.019 -5.276 1.00 0.00 H new ATOM 224 N LYS A 20 2.449 -3.241 -3.420 1.00 0.00 N ATOM 225 CA LYS A 20 1.722 -3.209 -2.157 1.00 0.00 C ATOM 226 C LYS A 20 0.256 -3.578 -2.364 1.00 0.00 C ATOM 227 O LYS A 20 -0.425 -3.002 -3.212 1.00 0.00 O ATOM 228 CB LYS A 20 1.824 -1.821 -1.520 1.00 0.00 C ATOM 229 CG LYS A 20 1.520 -1.810 -0.032 1.00 0.00 C ATOM 230 CD LYS A 20 2.008 -0.532 0.628 1.00 0.00 C ATOM 231 CE LYS A 20 1.454 -0.384 2.036 1.00 0.00 C ATOM 232 NZ LYS A 20 2.171 -1.255 3.009 1.00 0.00 N ATOM 0 H LYS A 20 2.559 -2.330 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 20 2.173 -3.942 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.829 -1.430 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.135 -1.146 -2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.446 -1.912 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.993 -2.669 0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.097 -0.533 0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.709 0.326 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.536 0.656 2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.393 -0.635 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.764 -1.125 3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.072 -2.250 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.179 -0.999 3.027 1.00 0.00 H new ATOM 246 N ALA A 21 -0.223 -4.540 -1.582 1.00 0.00 N ATOM 247 CA ALA A 21 -1.609 -4.983 -1.678 1.00 0.00 C ATOM 248 C ALA A 21 -2.505 -4.189 -0.733 1.00 0.00 C ATOM 249 O ALA A 21 -2.201 -4.044 0.451 1.00 0.00 O ATOM 250 CB ALA A 21 -1.709 -6.471 -1.378 1.00 0.00 C ATOM 0 H ALA A 21 0.328 -5.027 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.952 -4.805 -2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.749 -6.788 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.107 -7.028 -2.096 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.343 -6.664 -0.370 1.00 0.00 H new ATOM 256 N PHE A 22 -3.610 -3.678 -1.264 1.00 0.00 N ATOM 257 CA PHE A 22 -4.550 -2.897 -0.468 1.00 0.00 C ATOM 258 C PHE A 22 -5.940 -3.528 -0.494 1.00 0.00 C ATOM 259 O PHE A 22 -6.374 -4.061 -1.515 1.00 0.00 O ATOM 260 CB PHE A 22 -4.621 -1.460 -0.987 1.00 0.00 C ATOM 261 CG PHE A 22 -3.286 -0.773 -1.032 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.434 -0.955 -2.110 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.883 0.056 0.003 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.205 -0.325 -2.153 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.655 0.690 -0.035 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.815 0.500 -1.115 1.00 0.00 C ATOM 0 H PHE A 22 -3.877 -3.790 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.193 -2.886 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.052 -1.464 -1.988 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.295 -0.886 -0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.734 -1.596 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.536 0.209 0.849 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.549 -0.477 -2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.353 1.333 0.779 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.144 0.995 -1.148 1.00 0.00 H new ATOM 276 N THR A 23 -6.634 -3.463 0.638 1.00 0.00 N ATOM 277 CA THR A 23 -7.973 -4.028 0.747 1.00 0.00 C ATOM 278 C THR A 23 -9.030 -3.030 0.290 1.00 0.00 C ATOM 279 O THR A 23 -10.228 -3.305 0.359 1.00 0.00 O ATOM 280 CB THR A 23 -8.283 -4.462 2.193 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.534 -5.158 2.237 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.335 -3.257 3.120 1.00 0.00 C ATOM 0 H THR A 23 -6.291 -3.024 1.492 1.00 0.00 H new ATOM 0 HA THR A 23 -8.001 -4.904 0.099 1.00 0.00 H new ATOM 0 HB THR A 23 -7.486 -5.125 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.141 -4.783 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.555 -3.588 4.135 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.373 -2.745 3.106 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.114 -2.573 2.784 1.00 0.00 H new ATOM 290 N ARG A 24 -8.579 -1.871 -0.178 1.00 0.00 N ATOM 291 CA ARG A 24 -9.487 -0.831 -0.646 1.00 0.00 C ATOM 292 C ARG A 24 -8.951 -0.171 -1.913 1.00 0.00 C ATOM 293 O ARG A 24 -8.014 0.627 -1.861 1.00 0.00 O ATOM 294 CB ARG A 24 -9.695 0.223 0.443 1.00 0.00 C ATOM 295 CG ARG A 24 -10.200 -0.350 1.757 1.00 0.00 C ATOM 296 CD ARG A 24 -10.042 0.646 2.896 1.00 0.00 C ATOM 297 NE ARG A 24 -8.685 0.648 3.436 1.00 0.00 N ATOM 298 CZ ARG A 24 -8.283 1.459 4.408 1.00 0.00 C ATOM 299 NH1 ARG A 24 -9.129 2.328 4.944 1.00 0.00 N ATOM 300 NH2 ARG A 24 -7.032 1.401 4.847 1.00 0.00 N ATOM 0 H ARG A 24 -7.590 -1.629 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.445 -1.297 -0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.752 0.741 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.405 0.968 0.085 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.250 -0.625 1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.652 -1.263 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.292 1.646 2.541 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.748 0.404 3.690 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.009 -0.009 3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.092 2.375 4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.817 2.949 5.690 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.378 0.733 4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.724 2.024 5.593 1.00 0.00 H new ATOM 314 N LYS A 25 -9.550 -0.509 -3.050 1.00 0.00 N ATOM 315 CA LYS A 25 -9.134 0.051 -4.330 1.00 0.00 C ATOM 316 C LYS A 25 -8.997 1.568 -4.243 1.00 0.00 C ATOM 317 O LYS A 25 -8.061 2.149 -4.791 1.00 0.00 O ATOM 318 CB LYS A 25 -10.140 -0.319 -5.423 1.00 0.00 C ATOM 319 CG LYS A 25 -9.646 -0.025 -6.829 1.00 0.00 C ATOM 320 CD LYS A 25 -10.022 1.380 -7.269 1.00 0.00 C ATOM 321 CE LYS A 25 -11.378 1.404 -7.959 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.497 1.484 -6.980 1.00 0.00 N ATOM 0 H LYS A 25 -10.326 -1.169 -3.111 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.161 -0.370 -4.582 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.375 -1.380 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.068 0.227 -5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.563 -0.142 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.069 -0.750 -7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.042 2.041 -6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.261 1.766 -7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.426 2.257 -8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.492 0.507 -8.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.343 1.865 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.704 0.534 -6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.227 2.109 -6.194 1.00 0.00 H new ATOM 336 N SER A 26 -9.936 2.203 -3.548 1.00 0.00 N ATOM 337 CA SER A 26 -9.921 3.653 -3.391 1.00 0.00 C ATOM 338 C SER A 26 -8.647 4.110 -2.688 1.00 0.00 C ATOM 339 O SER A 26 -8.003 5.073 -3.105 1.00 0.00 O ATOM 340 CB SER A 26 -11.147 4.114 -2.600 1.00 0.00 C ATOM 341 OG SER A 26 -11.426 5.481 -2.844 1.00 0.00 O ATOM 0 H SER A 26 -10.716 1.736 -3.085 1.00 0.00 H new ATOM 0 HA SER A 26 -9.948 4.102 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.010 3.508 -2.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.976 3.959 -1.535 1.00 0.00 H new ATOM 0 HG SER A 26 -12.215 5.751 -2.329 1.00 0.00 H new ATOM 347 N THR A 27 -8.286 3.410 -1.616 1.00 0.00 N ATOM 348 CA THR A 27 -7.090 3.743 -0.852 1.00 0.00 C ATOM 349 C THR A 27 -5.838 3.624 -1.713 1.00 0.00 C ATOM 350 O THR A 27 -5.028 4.550 -1.780 1.00 0.00 O ATOM 351 CB THR A 27 -6.940 2.834 0.381 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.104 2.934 1.209 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.706 3.213 1.186 1.00 0.00 C ATOM 0 H THR A 27 -8.805 2.609 -1.258 1.00 0.00 H new ATOM 0 HA THR A 27 -7.203 4.775 -0.521 1.00 0.00 H new ATOM 0 HB THR A 27 -6.828 1.806 0.035 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.836 2.939 2.151 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.621 2.557 2.052 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.818 3.107 0.562 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.793 4.247 1.521 1.00 0.00 H new ATOM 361 N LEU A 28 -5.685 2.481 -2.371 1.00 0.00 N ATOM 362 CA LEU A 28 -4.530 2.241 -3.230 1.00 0.00 C ATOM 363 C LEU A 28 -4.328 3.395 -4.206 1.00 0.00 C ATOM 364 O LEU A 28 -3.227 3.933 -4.328 1.00 0.00 O ATOM 365 CB LEU A 28 -4.706 0.931 -4.000 1.00 0.00 C ATOM 366 CG LEU A 28 -3.891 0.794 -5.287 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.401 0.833 -4.982 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.255 -0.491 -6.015 1.00 0.00 C ATOM 0 H LEU A 28 -6.346 1.705 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.646 2.167 -2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.444 0.106 -3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.761 0.818 -4.248 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.130 1.636 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.837 0.734 -5.910 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.152 1.781 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.145 0.012 -4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.665 -0.571 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.046 -1.346 -5.371 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.315 -0.478 -6.268 1.00 0.00 H new ATOM 380 N SER A 29 -5.398 3.772 -4.898 1.00 0.00 N ATOM 381 CA SER A 29 -5.339 4.862 -5.865 1.00 0.00 C ATOM 382 C SER A 29 -4.627 6.075 -5.273 1.00 0.00 C ATOM 383 O SER A 29 -4.021 6.866 -5.995 1.00 0.00 O ATOM 384 CB SER A 29 -6.748 5.252 -6.313 1.00 0.00 C ATOM 385 OG SER A 29 -6.705 6.165 -7.397 1.00 0.00 O ATOM 0 H SER A 29 -6.317 3.339 -4.807 1.00 0.00 H new ATOM 0 HA SER A 29 -4.773 4.517 -6.730 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.299 4.359 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.288 5.699 -5.478 1.00 0.00 H new ATOM 0 HG SER A 29 -7.618 6.397 -7.665 1.00 0.00 H new ATOM 391 N MET A 30 -4.707 6.214 -3.954 1.00 0.00 N ATOM 392 CA MET A 30 -4.069 7.330 -3.263 1.00 0.00 C ATOM 393 C MET A 30 -2.599 7.031 -2.990 1.00 0.00 C ATOM 394 O MET A 30 -1.762 7.935 -2.986 1.00 0.00 O ATOM 395 CB MET A 30 -4.795 7.626 -1.949 1.00 0.00 C ATOM 396 CG MET A 30 -6.254 8.010 -2.134 1.00 0.00 C ATOM 397 SD MET A 30 -6.845 9.131 -0.852 1.00 0.00 S ATOM 398 CE MET A 30 -6.931 8.024 0.553 1.00 0.00 C ATOM 0 H MET A 30 -5.207 5.569 -3.342 1.00 0.00 H new ATOM 0 HA MET A 30 -4.129 8.207 -3.908 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.738 6.748 -1.306 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.278 8.434 -1.432 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.381 8.480 -3.109 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.866 7.108 -2.133 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.282 8.572 1.427 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.622 7.210 0.333 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.941 7.615 0.755 1.00 0.00 H new ATOM 408 N HIS A 31 -2.291 5.759 -2.761 1.00 0.00 N ATOM 409 CA HIS A 31 -0.920 5.342 -2.486 1.00 0.00 C ATOM 410 C HIS A 31 -0.085 5.347 -3.763 1.00 0.00 C ATOM 411 O HIS A 31 1.072 5.766 -3.756 1.00 0.00 O ATOM 412 CB HIS A 31 -0.905 3.947 -1.859 1.00 0.00 C ATOM 413 CG HIS A 31 0.371 3.199 -2.093 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.472 3.312 -1.271 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.716 2.321 -3.064 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.441 2.538 -1.727 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.007 1.925 -2.814 1.00 0.00 N ATOM 0 H HIS A 31 -2.971 4.999 -2.760 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.484 6.053 -1.784 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.071 4.038 -0.786 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.735 3.367 -2.262 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.530 3.901 -0.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.092 1.993 -3.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.421 2.426 -1.286 1.00 0.00 H new ATOM 425 N GLN A 32 -0.679 4.878 -4.855 1.00 0.00 N ATOM 426 CA GLN A 32 0.012 4.827 -6.138 1.00 0.00 C ATOM 427 C GLN A 32 0.542 6.204 -6.526 1.00 0.00 C ATOM 428 O GLN A 32 1.441 6.324 -7.358 1.00 0.00 O ATOM 429 CB GLN A 32 -0.927 4.304 -7.227 1.00 0.00 C ATOM 430 CG GLN A 32 -1.291 2.837 -7.062 1.00 0.00 C ATOM 431 CD GLN A 32 -1.664 2.178 -8.375 1.00 0.00 C ATOM 432 OE1 GLN A 32 -0.929 1.337 -8.892 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.814 2.557 -8.922 1.00 0.00 N ATOM 0 H GLN A 32 -1.637 4.528 -4.877 1.00 0.00 H new ATOM 0 HA GLN A 32 0.858 4.146 -6.040 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.840 4.899 -7.224 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.457 4.446 -8.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.449 2.305 -6.619 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.125 2.749 -6.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.393 3.258 -8.459 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.118 2.147 -9.805 1.00 0.00 H new ATOM 442 N LYS A 33 -0.023 7.242 -5.918 1.00 0.00 N ATOM 443 CA LYS A 33 0.392 8.612 -6.198 1.00 0.00 C ATOM 444 C LYS A 33 1.818 8.858 -5.714 1.00 0.00 C ATOM 445 O LYS A 33 2.455 9.837 -6.103 1.00 0.00 O ATOM 446 CB LYS A 33 -0.563 9.603 -5.529 1.00 0.00 C ATOM 447 CG LYS A 33 -1.885 9.761 -6.259 1.00 0.00 C ATOM 448 CD LYS A 33 -2.616 11.020 -5.822 1.00 0.00 C ATOM 449 CE LYS A 33 -3.551 10.744 -4.655 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.921 10.384 -5.115 1.00 0.00 N ATOM 0 H LYS A 33 -0.770 7.161 -5.228 1.00 0.00 H new ATOM 0 HA LYS A 33 0.362 8.761 -7.277 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.758 9.274 -4.508 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.076 10.576 -5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.706 9.797 -7.334 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.513 8.890 -6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.891 11.782 -5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.187 11.420 -6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.146 9.933 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.603 11.625 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.528 10.203 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.317 11.168 -5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.876 9.529 -5.705 1.00 0.00 H new ATOM 464 N ILE A 34 2.313 7.963 -4.866 1.00 0.00 N ATOM 465 CA ILE A 34 3.664 8.083 -4.332 1.00 0.00 C ATOM 466 C ILE A 34 4.704 7.705 -5.381 1.00 0.00 C ATOM 467 O ILE A 34 5.899 7.944 -5.200 1.00 0.00 O ATOM 468 CB ILE A 34 3.859 7.195 -3.089 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.087 5.740 -3.504 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.654 7.305 -2.166 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.340 4.811 -2.337 1.00 0.00 C ATOM 0 H ILE A 34 1.799 7.147 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 34 3.800 9.126 -4.048 1.00 0.00 H new ATOM 0 HB ILE A 34 4.740 7.541 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.216 5.387 -4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.937 5.694 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.806 6.672 -1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.533 8.340 -1.848 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.758 6.982 -2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.493 3.797 -2.706 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.228 5.139 -1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.481 4.827 -1.666 1.00 0.00 H new ATOM 483 N HIS A 35 4.243 7.114 -6.478 1.00 0.00 N ATOM 484 CA HIS A 35 5.134 6.705 -7.558 1.00 0.00 C ATOM 485 C HIS A 35 4.954 7.600 -8.780 1.00 0.00 C ATOM 486 O HIS A 35 5.863 7.743 -9.599 1.00 0.00 O ATOM 487 CB HIS A 35 4.874 5.246 -7.938 1.00 0.00 C ATOM 488 CG HIS A 35 4.950 4.303 -6.777 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.136 3.960 -6.163 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.978 3.630 -6.118 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.890 3.116 -5.177 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.588 2.899 -5.128 1.00 0.00 N ATOM 0 H HIS A 35 3.258 6.907 -6.643 1.00 0.00 H new ATOM 0 HA HIS A 35 6.161 6.804 -7.205 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.887 5.168 -8.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.599 4.940 -8.692 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.059 4.304 -6.429 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.920 3.662 -6.331 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.628 2.678 -4.522 1.00 0.00 H new ATOM 500 N THR A 36 3.774 8.202 -8.898 1.00 0.00 N ATOM 501 CA THR A 36 3.474 9.082 -10.020 1.00 0.00 C ATOM 502 C THR A 36 4.326 10.346 -9.971 1.00 0.00 C ATOM 503 O THR A 36 4.703 10.892 -11.007 1.00 0.00 O ATOM 504 CB THR A 36 1.986 9.480 -10.040 1.00 0.00 C ATOM 505 OG1 THR A 36 1.582 9.929 -8.742 1.00 0.00 O ATOM 506 CG2 THR A 36 1.118 8.308 -10.470 1.00 0.00 C ATOM 0 H THR A 36 3.011 8.096 -8.230 1.00 0.00 H new ATOM 0 HA THR A 36 3.706 8.526 -10.928 1.00 0.00 H new ATOM 0 HB THR A 36 1.858 10.289 -10.760 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.649 10.227 -8.775 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.072 8.613 -10.476 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.409 7.988 -11.470 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.251 7.482 -9.772 1.00 0.00 H new ATOM 514 N GLY A 37 4.626 10.805 -8.760 1.00 0.00 N ATOM 515 CA GLY A 37 5.432 12.001 -8.599 1.00 0.00 C ATOM 516 C GLY A 37 6.886 11.773 -8.961 1.00 0.00 C ATOM 517 O GLY A 37 7.409 12.401 -9.881 1.00 0.00 O ATOM 0 H GLY A 37 4.325 10.370 -7.888 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.026 12.796 -9.224 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.367 12.343 -7.566 1.00 0.00 H new ATOM 521 N GLU A 38 7.542 10.873 -8.235 1.00 0.00 N ATOM 522 CA GLU A 38 8.945 10.567 -8.483 1.00 0.00 C ATOM 523 C GLU A 38 9.237 10.529 -9.981 1.00 0.00 C ATOM 524 O GLU A 38 10.368 10.755 -10.411 1.00 0.00 O ATOM 525 CB GLU A 38 9.319 9.227 -7.846 1.00 0.00 C ATOM 526 CG GLU A 38 8.491 8.059 -8.355 1.00 0.00 C ATOM 527 CD GLU A 38 9.132 6.717 -8.059 1.00 0.00 C ATOM 528 OE1 GLU A 38 10.038 6.313 -8.818 1.00 0.00 O ATOM 529 OE2 GLU A 38 8.728 6.070 -7.071 1.00 0.00 O ATOM 0 H GLU A 38 7.124 10.343 -7.470 1.00 0.00 H new ATOM 0 HA GLU A 38 9.547 11.356 -8.032 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.373 9.025 -8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.200 9.302 -6.765 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.502 8.094 -7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.349 8.160 -9.431 1.00 0.00 H new ATOM 536 N LYS A 39 8.208 10.239 -10.770 1.00 0.00 N ATOM 537 CA LYS A 39 8.351 10.172 -12.220 1.00 0.00 C ATOM 538 C LYS A 39 8.553 11.562 -12.812 1.00 0.00 C ATOM 539 O LYS A 39 7.880 12.525 -12.442 1.00 0.00 O ATOM 540 CB LYS A 39 7.119 9.513 -12.844 1.00 0.00 C ATOM 541 CG LYS A 39 7.070 9.627 -14.358 1.00 0.00 C ATOM 542 CD LYS A 39 5.751 9.117 -14.913 1.00 0.00 C ATOM 543 CE LYS A 39 5.734 7.598 -15.003 1.00 0.00 C ATOM 544 NZ LYS A 39 4.436 7.088 -15.526 1.00 0.00 N ATOM 0 H LYS A 39 7.266 10.047 -10.430 1.00 0.00 H new ATOM 0 HA LYS A 39 9.231 9.570 -12.446 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.101 8.459 -12.567 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.222 9.968 -12.424 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.211 10.668 -14.650 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.893 9.060 -14.793 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.933 9.454 -14.277 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.582 9.543 -15.902 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.544 7.264 -15.652 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.920 7.174 -14.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.464 6.049 -15.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.666 7.385 -14.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.270 7.473 -16.478 1.00 0.00 H new ATOM 558 N PRO A 40 9.500 11.673 -13.756 1.00 0.00 N ATOM 559 CA PRO A 40 9.810 12.942 -14.421 1.00 0.00 C ATOM 560 C PRO A 40 8.692 13.397 -15.352 1.00 0.00 C ATOM 561 O PRO A 40 8.264 14.551 -15.306 1.00 0.00 O ATOM 562 CB PRO A 40 11.076 12.623 -15.221 1.00 0.00 C ATOM 563 CG PRO A 40 11.014 11.153 -15.456 1.00 0.00 C ATOM 564 CD PRO A 40 10.341 10.568 -14.246 1.00 0.00 C ATOM 0 HA PRO A 40 9.934 13.756 -13.707 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.100 13.174 -16.161 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.974 12.898 -14.668 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.453 10.926 -16.362 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.013 10.736 -15.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.745 9.692 -14.502 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.066 10.252 -13.496 1.00 0.00 H new ATOM 572 N SER A 41 8.222 12.484 -16.195 1.00 0.00 N ATOM 573 CA SER A 41 7.154 12.793 -17.140 1.00 0.00 C ATOM 574 C SER A 41 5.823 12.971 -16.416 1.00 0.00 C ATOM 575 O SER A 41 5.654 12.520 -15.284 1.00 0.00 O ATOM 576 CB SER A 41 7.035 11.685 -18.187 1.00 0.00 C ATOM 577 OG SER A 41 6.182 12.077 -19.249 1.00 0.00 O ATOM 0 H SER A 41 8.563 11.524 -16.244 1.00 0.00 H new ATOM 0 HA SER A 41 7.403 13.729 -17.640 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.023 11.444 -18.580 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.648 10.779 -17.720 1.00 0.00 H new ATOM 0 HG SER A 41 6.124 11.352 -19.906 1.00 0.00 H new ATOM 583 N GLY A 42 4.879 13.632 -17.079 1.00 0.00 N ATOM 584 CA GLY A 42 3.575 13.859 -16.485 1.00 0.00 C ATOM 585 C GLY A 42 2.441 13.566 -17.447 1.00 0.00 C ATOM 586 O GLY A 42 2.600 13.630 -18.666 1.00 0.00 O ATOM 0 H GLY A 42 4.994 14.014 -18.018 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.468 13.232 -15.600 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.506 14.895 -16.152 1.00 0.00 H new ATOM 590 N PRO A 43 1.264 13.234 -16.897 1.00 0.00 N ATOM 591 CA PRO A 43 0.075 12.922 -17.697 1.00 0.00 C ATOM 592 C PRO A 43 -0.489 14.152 -18.400 1.00 0.00 C ATOM 593 O PRO A 43 -0.014 15.269 -18.194 1.00 0.00 O ATOM 594 CB PRO A 43 -0.921 12.394 -16.662 1.00 0.00 C ATOM 595 CG PRO A 43 -0.495 13.014 -15.376 1.00 0.00 C ATOM 596 CD PRO A 43 1.002 13.138 -15.451 1.00 0.00 C ATOM 0 HA PRO A 43 0.296 12.214 -18.496 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.943 12.674 -16.917 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.893 11.306 -16.605 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.961 13.990 -15.240 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.793 12.398 -14.528 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.359 14.019 -14.918 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.499 12.275 -15.009 1.00 0.00 H new ATOM 604 N SER A 44 -1.505 13.940 -19.230 1.00 0.00 N ATOM 605 CA SER A 44 -2.132 15.031 -19.967 1.00 0.00 C ATOM 606 C SER A 44 -3.189 15.725 -19.114 1.00 0.00 C ATOM 607 O SER A 44 -4.309 15.962 -19.565 1.00 0.00 O ATOM 608 CB SER A 44 -2.765 14.506 -21.257 1.00 0.00 C ATOM 609 OG SER A 44 -3.018 15.563 -22.167 1.00 0.00 O ATOM 0 H SER A 44 -1.912 13.022 -19.409 1.00 0.00 H new ATOM 0 HA SER A 44 -1.360 15.757 -20.220 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.103 13.774 -21.719 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.697 13.990 -21.025 1.00 0.00 H new ATOM 0 HG SER A 44 -3.602 16.226 -21.744 1.00 0.00 H new ATOM 615 N SER A 45 -2.824 16.047 -17.877 1.00 0.00 N ATOM 616 CA SER A 45 -3.742 16.711 -16.958 1.00 0.00 C ATOM 617 C SER A 45 -2.995 17.692 -16.059 1.00 0.00 C ATOM 618 O SER A 45 -1.810 17.517 -15.780 1.00 0.00 O ATOM 619 CB SER A 45 -4.477 15.676 -16.103 1.00 0.00 C ATOM 620 OG SER A 45 -3.583 14.694 -15.609 1.00 0.00 O ATOM 0 H SER A 45 -1.900 15.859 -17.488 1.00 0.00 H new ATOM 0 HA SER A 45 -4.470 17.268 -17.548 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.972 16.174 -15.269 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.256 15.197 -16.696 1.00 0.00 H new ATOM 0 HG SER A 45 -4.077 14.046 -15.065 1.00 0.00 H new ATOM 626 N GLY A 46 -3.700 18.726 -15.608 1.00 0.00 N ATOM 627 CA GLY A 46 -3.089 19.720 -14.746 1.00 0.00 C ATOM 628 C GLY A 46 -4.083 20.349 -13.791 1.00 0.00 C ATOM 629 O GLY A 46 -5.244 20.520 -14.161 1.00 0.00 O ATOM 0 H GLY A 46 -4.683 18.892 -15.825 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.285 19.256 -14.175 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.636 20.499 -15.359 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 3.188 1.523 -4.494 1.00 0.00 ZN