USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=15 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -144:sc= 0.0205 (180deg=0) USER MOD Single : A 2 SER OG : rot 29:sc= 0.396 USER MOD Single : A 3 SER OG : rot 28:sc= 0.0656 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 8:sc= 0.745 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.25) USER MOD Single : A 32 HIS : no HE2:sc= -5.94! C(o=-5.9!,f=-7.9!) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -0.167 (180deg=-0.285) USER MOD Single : A 36 THR OG1 : rot -63:sc= 0.639 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.0414 (180deg=-0.288) USER MOD Single : A 41 SER OG : rot 25:sc= 0.556 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.359 5.725 5.313 1.00 0.00 N ATOM 2 CA GLY A 1 -22.680 6.839 5.948 1.00 0.00 C ATOM 3 C GLY A 1 -21.589 7.427 5.075 1.00 0.00 C ATOM 4 O GLY A 1 -21.716 7.462 3.851 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.367 5.742 5.568 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.261 5.802 4.280 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.936 4.831 5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.407 7.615 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.247 6.506 6.891 1.00 0.00 H new ATOM 8 N SER A 2 -20.515 7.892 5.705 1.00 0.00 N ATOM 9 CA SER A 2 -19.400 8.487 4.978 1.00 0.00 C ATOM 10 C SER A 2 -18.178 8.630 5.880 1.00 0.00 C ATOM 11 O SER A 2 -18.246 9.249 6.942 1.00 0.00 O ATOM 12 CB SER A 2 -19.799 9.854 4.419 1.00 0.00 C ATOM 13 OG SER A 2 -20.037 10.782 5.463 1.00 0.00 O ATOM 0 H SER A 2 -20.393 7.868 6.717 1.00 0.00 H new ATOM 0 HA SER A 2 -19.144 7.825 4.151 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.009 10.229 3.768 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.695 9.753 3.807 1.00 0.00 H new ATOM 0 HG SER A 2 -19.485 10.550 6.239 1.00 0.00 H new ATOM 19 N SER A 3 -17.061 8.054 5.449 1.00 0.00 N ATOM 20 CA SER A 3 -15.823 8.113 6.218 1.00 0.00 C ATOM 21 C SER A 3 -14.622 8.320 5.300 1.00 0.00 C ATOM 22 O SER A 3 -14.450 7.605 4.314 1.00 0.00 O ATOM 23 CB SER A 3 -15.642 6.831 7.033 1.00 0.00 C ATOM 24 OG SER A 3 -15.668 5.687 6.196 1.00 0.00 O ATOM 0 H SER A 3 -16.987 7.541 4.571 1.00 0.00 H new ATOM 0 HA SER A 3 -15.888 8.962 6.899 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.696 6.870 7.572 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.432 6.757 7.780 1.00 0.00 H new ATOM 0 HG SER A 3 -15.352 5.929 5.301 1.00 0.00 H new ATOM 30 N GLY A 4 -13.794 9.305 5.633 1.00 0.00 N ATOM 31 CA GLY A 4 -12.619 9.590 4.830 1.00 0.00 C ATOM 32 C GLY A 4 -11.550 10.330 5.608 1.00 0.00 C ATOM 33 O GLY A 4 -11.468 10.211 6.831 1.00 0.00 O ATOM 0 H GLY A 4 -13.916 9.911 6.444 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.206 8.655 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.910 10.184 3.964 1.00 0.00 H new ATOM 37 N SER A 5 -10.726 11.095 4.899 1.00 0.00 N ATOM 38 CA SER A 5 -9.652 11.853 5.531 1.00 0.00 C ATOM 39 C SER A 5 -9.487 13.217 4.868 1.00 0.00 C ATOM 40 O SER A 5 -9.025 13.315 3.731 1.00 0.00 O ATOM 41 CB SER A 5 -8.337 11.074 5.455 1.00 0.00 C ATOM 42 OG SER A 5 -7.397 11.570 6.392 1.00 0.00 O ATOM 0 H SER A 5 -10.781 11.206 3.887 1.00 0.00 H new ATOM 0 HA SER A 5 -9.916 12.007 6.577 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.525 10.018 5.647 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.925 11.146 4.448 1.00 0.00 H new ATOM 0 HG SER A 5 -6.566 11.055 6.325 1.00 0.00 H new ATOM 48 N SER A 6 -9.870 14.267 5.587 1.00 0.00 N ATOM 49 CA SER A 6 -9.769 15.626 5.069 1.00 0.00 C ATOM 50 C SER A 6 -8.430 15.843 4.370 1.00 0.00 C ATOM 51 O SER A 6 -8.372 16.398 3.274 1.00 0.00 O ATOM 52 CB SER A 6 -9.935 16.641 6.202 1.00 0.00 C ATOM 53 OG SER A 6 -9.574 17.944 5.777 1.00 0.00 O ATOM 0 H SER A 6 -10.253 14.203 6.530 1.00 0.00 H new ATOM 0 HA SER A 6 -10.568 15.771 4.341 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.969 16.641 6.546 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.317 16.348 7.051 1.00 0.00 H new ATOM 0 HG SER A 6 -9.690 18.574 6.519 1.00 0.00 H new ATOM 59 N GLY A 7 -7.354 15.400 5.014 1.00 0.00 N ATOM 60 CA GLY A 7 -6.030 15.554 4.441 1.00 0.00 C ATOM 61 C GLY A 7 -5.768 14.574 3.315 1.00 0.00 C ATOM 62 O GLY A 7 -4.942 13.670 3.447 1.00 0.00 O ATOM 0 H GLY A 7 -7.376 14.937 5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.915 16.571 4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.281 15.415 5.221 1.00 0.00 H new ATOM 66 N THR A 8 -6.475 14.750 2.202 1.00 0.00 N ATOM 67 CA THR A 8 -6.317 13.872 1.050 1.00 0.00 C ATOM 68 C THR A 8 -5.138 14.306 0.186 1.00 0.00 C ATOM 69 O THR A 8 -4.174 13.561 0.016 1.00 0.00 O ATOM 70 CB THR A 8 -7.591 13.847 0.184 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.719 13.473 0.984 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.439 12.873 -0.974 1.00 0.00 C ATOM 0 H THR A 8 -7.162 15.493 2.075 1.00 0.00 H new ATOM 0 HA THR A 8 -6.131 12.871 1.439 1.00 0.00 H new ATOM 0 HB THR A 8 -7.748 14.846 -0.221 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.453 13.433 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.351 12.873 -1.571 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.598 13.177 -1.597 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.260 11.871 -0.585 1.00 0.00 H new ATOM 80 N GLY A 9 -5.223 15.516 -0.358 1.00 0.00 N ATOM 81 CA GLY A 9 -4.155 16.028 -1.198 1.00 0.00 C ATOM 82 C GLY A 9 -3.015 16.616 -0.391 1.00 0.00 C ATOM 83 O GLY A 9 -2.900 17.835 -0.264 1.00 0.00 O ATOM 0 H GLY A 9 -6.012 16.151 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.774 15.223 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.556 16.791 -1.865 1.00 0.00 H new ATOM 87 N GLU A 10 -2.170 15.748 0.157 1.00 0.00 N ATOM 88 CA GLU A 10 -1.034 16.190 0.958 1.00 0.00 C ATOM 89 C GLU A 10 0.283 15.754 0.321 1.00 0.00 C ATOM 90 O GLU A 10 1.224 16.541 0.213 1.00 0.00 O ATOM 91 CB GLU A 10 -1.136 15.632 2.379 1.00 0.00 C ATOM 92 CG GLU A 10 -2.222 16.289 3.214 1.00 0.00 C ATOM 93 CD GLU A 10 -1.831 17.673 3.696 1.00 0.00 C ATOM 94 OE1 GLU A 10 -0.937 17.769 4.563 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.419 18.659 3.205 1.00 0.00 O ATOM 0 H GLU A 10 -2.250 14.736 0.061 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.054 17.279 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.328 14.560 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.177 15.760 2.880 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.136 16.359 2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.445 15.658 4.075 1.00 0.00 H new ATOM 102 N LYS A 11 0.342 14.495 -0.098 1.00 0.00 N ATOM 103 CA LYS A 11 1.542 13.952 -0.724 1.00 0.00 C ATOM 104 C LYS A 11 1.212 13.315 -2.070 1.00 0.00 C ATOM 105 O LYS A 11 0.405 12.389 -2.165 1.00 0.00 O ATOM 106 CB LYS A 11 2.198 12.919 0.194 1.00 0.00 C ATOM 107 CG LYS A 11 3.003 13.535 1.326 1.00 0.00 C ATOM 108 CD LYS A 11 2.104 14.009 2.455 1.00 0.00 C ATOM 109 CE LYS A 11 1.722 12.865 3.382 1.00 0.00 C ATOM 110 NZ LYS A 11 1.331 13.352 4.733 1.00 0.00 N ATOM 0 H LYS A 11 -0.428 13.831 -0.015 1.00 0.00 H new ATOM 0 HA LYS A 11 2.238 14.774 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.425 12.278 0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.852 12.281 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.714 12.803 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.584 14.375 0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.613 14.786 3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.202 14.458 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.896 12.304 2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.562 12.176 3.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.078 12.542 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.128 13.865 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.514 13.989 4.649 1.00 0.00 H new ATOM 124 N PRO A 12 1.850 13.818 -3.137 1.00 0.00 N ATOM 125 CA PRO A 12 1.642 13.311 -4.496 1.00 0.00 C ATOM 126 C PRO A 12 2.219 11.913 -4.688 1.00 0.00 C ATOM 127 O PRO A 12 1.610 11.063 -5.338 1.00 0.00 O ATOM 128 CB PRO A 12 2.388 14.322 -5.370 1.00 0.00 C ATOM 129 CG PRO A 12 3.428 14.902 -4.475 1.00 0.00 C ATOM 130 CD PRO A 12 2.825 14.921 -3.098 1.00 0.00 C ATOM 0 HA PRO A 12 0.583 13.217 -4.738 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.837 13.839 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.715 15.093 -5.746 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.338 14.302 -4.494 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.702 15.907 -4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.579 14.764 -2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.344 15.875 -2.883 1.00 0.00 H new ATOM 138 N PHE A 13 3.397 11.681 -4.119 1.00 0.00 N ATOM 139 CA PHE A 13 4.057 10.385 -4.228 1.00 0.00 C ATOM 140 C PHE A 13 3.462 9.387 -3.239 1.00 0.00 C ATOM 141 O PHE A 13 3.102 9.745 -2.118 1.00 0.00 O ATOM 142 CB PHE A 13 5.560 10.531 -3.980 1.00 0.00 C ATOM 143 CG PHE A 13 6.274 11.293 -5.060 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.770 10.639 -6.176 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.449 12.664 -4.959 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.428 11.337 -7.170 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.106 13.368 -5.951 1.00 0.00 C ATOM 148 CZ PHE A 13 7.595 12.704 -7.058 1.00 0.00 C ATOM 0 H PHE A 13 3.914 12.373 -3.578 1.00 0.00 H new ATOM 0 HA PHE A 13 3.898 10.008 -5.238 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.716 11.036 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.004 9.539 -3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.641 9.571 -6.270 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.068 13.189 -4.095 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.812 10.815 -8.034 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.236 14.436 -5.860 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.107 13.252 -7.835 1.00 0.00 H new ATOM 158 N LYS A 14 3.361 8.131 -3.664 1.00 0.00 N ATOM 159 CA LYS A 14 2.811 7.079 -2.818 1.00 0.00 C ATOM 160 C LYS A 14 3.283 5.705 -3.282 1.00 0.00 C ATOM 161 O LYS A 14 3.414 5.455 -4.480 1.00 0.00 O ATOM 162 CB LYS A 14 1.281 7.135 -2.828 1.00 0.00 C ATOM 163 CG LYS A 14 0.721 8.516 -2.535 1.00 0.00 C ATOM 164 CD LYS A 14 -0.798 8.506 -2.499 1.00 0.00 C ATOM 165 CE LYS A 14 -1.319 8.018 -1.156 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.758 8.351 -0.965 1.00 0.00 N ATOM 0 H LYS A 14 3.653 7.818 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 14 3.168 7.242 -1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.920 6.805 -3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.895 6.432 -2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.106 8.870 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.063 9.217 -3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.174 9.510 -2.694 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.178 7.864 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.183 6.939 -1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.733 8.467 -0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.075 8.002 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.884 9.382 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.321 7.902 -1.715 1.00 0.00 H new ATOM 180 N CYS A 15 3.536 4.817 -2.326 1.00 0.00 N ATOM 181 CA CYS A 15 3.992 3.468 -2.636 1.00 0.00 C ATOM 182 C CYS A 15 2.941 2.710 -3.441 1.00 0.00 C ATOM 183 O CYS A 15 1.758 2.716 -3.099 1.00 0.00 O ATOM 184 CB CYS A 15 4.312 2.706 -1.348 1.00 0.00 C ATOM 185 SG CYS A 15 5.152 1.113 -1.616 1.00 0.00 S ATOM 0 H CYS A 15 3.433 5.008 -1.329 1.00 0.00 H new ATOM 0 HA CYS A 15 4.898 3.547 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.939 3.333 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.385 2.528 -0.804 1.00 0.00 H new ATOM 190 N VAL A 16 3.381 2.057 -4.513 1.00 0.00 N ATOM 191 CA VAL A 16 2.479 1.293 -5.366 1.00 0.00 C ATOM 192 C VAL A 16 2.188 -0.079 -4.768 1.00 0.00 C ATOM 193 O VAL A 16 1.568 -0.927 -5.410 1.00 0.00 O ATOM 194 CB VAL A 16 3.063 1.111 -6.780 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.217 0.120 -6.757 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.981 0.661 -7.749 1.00 0.00 C ATOM 0 H VAL A 16 4.356 2.042 -4.811 1.00 0.00 H new ATOM 0 HA VAL A 16 1.551 1.861 -5.435 1.00 0.00 H new ATOM 0 HB VAL A 16 3.448 2.072 -7.123 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.617 0.004 -7.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.001 0.489 -6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.861 -0.844 -6.395 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.411 0.537 -8.743 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.564 -0.289 -7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.191 1.411 -7.786 1.00 0.00 H new ATOM 206 N GLU A 17 2.638 -0.289 -3.535 1.00 0.00 N ATOM 207 CA GLU A 17 2.425 -1.559 -2.851 1.00 0.00 C ATOM 208 C GLU A 17 1.475 -1.388 -1.669 1.00 0.00 C ATOM 209 O GLU A 17 0.696 -2.286 -1.349 1.00 0.00 O ATOM 210 CB GLU A 17 3.759 -2.133 -2.368 1.00 0.00 C ATOM 211 CG GLU A 17 4.777 -2.324 -3.479 1.00 0.00 C ATOM 212 CD GLU A 17 4.442 -3.494 -4.383 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.851 -4.476 -3.887 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.772 -3.429 -5.586 1.00 0.00 O ATOM 0 H GLU A 17 3.152 0.403 -2.990 1.00 0.00 H new ATOM 0 HA GLU A 17 1.974 -2.253 -3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.179 -1.469 -1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.578 -3.093 -1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.833 -1.413 -4.075 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.763 -2.479 -3.041 1.00 0.00 H new ATOM 221 N CYS A 18 1.545 -0.228 -1.025 1.00 0.00 N ATOM 222 CA CYS A 18 0.693 0.063 0.122 1.00 0.00 C ATOM 223 C CYS A 18 -0.023 1.398 -0.057 1.00 0.00 C ATOM 224 O CYS A 18 -1.151 1.576 0.402 1.00 0.00 O ATOM 225 CB CYS A 18 1.522 0.084 1.408 1.00 0.00 C ATOM 226 SG CYS A 18 2.816 1.367 1.437 1.00 0.00 S ATOM 0 H CYS A 18 2.183 0.526 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.057 -0.724 0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.854 0.237 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.989 -0.892 1.543 1.00 0.00 H new ATOM 231 N GLY A 19 0.642 2.335 -0.727 1.00 0.00 N ATOM 232 CA GLY A 19 0.054 3.642 -0.955 1.00 0.00 C ATOM 233 C GLY A 19 0.559 4.683 0.023 1.00 0.00 C ATOM 234 O GLY A 19 -0.176 5.594 0.407 1.00 0.00 O ATOM 0 H GLY A 19 1.577 2.212 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.277 3.965 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.031 3.568 -0.875 1.00 0.00 H new ATOM 238 N LYS A 20 1.817 4.550 0.430 1.00 0.00 N ATOM 239 CA LYS A 20 2.420 5.486 1.371 1.00 0.00 C ATOM 240 C LYS A 20 2.231 6.926 0.903 1.00 0.00 C ATOM 241 O LYS A 20 1.549 7.182 -0.088 1.00 0.00 O ATOM 242 CB LYS A 20 3.911 5.184 1.537 1.00 0.00 C ATOM 243 CG LYS A 20 4.223 4.289 2.723 1.00 0.00 C ATOM 244 CD LYS A 20 4.419 5.096 3.995 1.00 0.00 C ATOM 245 CE LYS A 20 5.811 5.705 4.060 1.00 0.00 C ATOM 246 NZ LYS A 20 5.949 6.655 5.198 1.00 0.00 N ATOM 0 H LYS A 20 2.439 3.802 0.122 1.00 0.00 H new ATOM 0 HA LYS A 20 1.922 5.367 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.280 4.710 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.453 6.123 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.411 3.576 2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.123 3.710 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.672 5.888 4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.260 4.455 4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.551 4.910 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.024 6.224 3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.912 7.048 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.261 7.427 5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.771 6.154 6.092 1.00 0.00 H new ATOM 260 N GLY A 21 2.841 7.862 1.623 1.00 0.00 N ATOM 261 CA GLY A 21 2.728 9.264 1.265 1.00 0.00 C ATOM 262 C GLY A 21 4.048 10.001 1.382 1.00 0.00 C ATOM 263 O GLY A 21 4.486 10.332 2.484 1.00 0.00 O ATOM 0 H GLY A 21 3.411 7.675 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.359 9.346 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.990 9.742 1.909 1.00 0.00 H new ATOM 267 N PHE A 22 4.685 10.256 0.244 1.00 0.00 N ATOM 268 CA PHE A 22 5.964 10.956 0.224 1.00 0.00 C ATOM 269 C PHE A 22 5.853 12.270 -0.542 1.00 0.00 C ATOM 270 O PHE A 22 4.982 12.431 -1.397 1.00 0.00 O ATOM 271 CB PHE A 22 7.042 10.073 -0.408 1.00 0.00 C ATOM 272 CG PHE A 22 7.033 8.660 0.100 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.227 7.702 -0.493 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.831 8.289 1.170 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.216 6.400 -0.029 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.825 6.988 1.638 1.00 0.00 C ATOM 277 CZ PHE A 22 7.016 6.043 1.039 1.00 0.00 C ATOM 0 H PHE A 22 4.336 9.988 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 22 6.244 11.179 1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.904 10.063 -1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.020 10.514 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.599 7.976 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.465 9.024 1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.583 5.663 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.453 6.711 2.472 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.009 5.027 1.405 1.00 0.00 H new ATOM 287 N SER A 23 6.742 13.208 -0.230 1.00 0.00 N ATOM 288 CA SER A 23 6.742 14.511 -0.885 1.00 0.00 C ATOM 289 C SER A 23 7.532 14.462 -2.189 1.00 0.00 C ATOM 290 O SER A 23 7.241 15.199 -3.132 1.00 0.00 O ATOM 291 CB SER A 23 7.334 15.572 0.044 1.00 0.00 C ATOM 292 OG SER A 23 6.352 16.076 0.933 1.00 0.00 O ATOM 0 H SER A 23 7.472 13.090 0.473 1.00 0.00 H new ATOM 0 HA SER A 23 5.710 14.775 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.158 15.142 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.747 16.389 -0.548 1.00 0.00 H new ATOM 0 HG SER A 23 6.756 16.751 1.517 1.00 0.00 H new ATOM 298 N ARG A 24 8.533 13.589 -2.235 1.00 0.00 N ATOM 299 CA ARG A 24 9.367 13.445 -3.423 1.00 0.00 C ATOM 300 C ARG A 24 9.431 11.986 -3.867 1.00 0.00 C ATOM 301 O ARG A 24 8.970 11.090 -3.160 1.00 0.00 O ATOM 302 CB ARG A 24 10.778 13.968 -3.148 1.00 0.00 C ATOM 303 CG ARG A 24 11.324 13.562 -1.789 1.00 0.00 C ATOM 304 CD ARG A 24 12.748 14.058 -1.590 1.00 0.00 C ATOM 305 NE ARG A 24 13.376 13.462 -0.414 1.00 0.00 N ATOM 306 CZ ARG A 24 13.177 13.897 0.825 1.00 0.00 C ATOM 307 NH1 ARG A 24 12.371 14.926 1.049 1.00 0.00 N ATOM 308 NH2 ARG A 24 13.784 13.303 1.844 1.00 0.00 N ATOM 0 H ARG A 24 8.786 12.971 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 24 8.920 14.032 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.450 13.602 -3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.773 15.056 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.684 13.964 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.299 12.476 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.340 13.824 -2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.743 15.143 -1.487 1.00 0.00 H new ATOM 0 HE ARG A 24 14.002 12.668 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.902 15.386 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.220 15.258 2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.405 12.511 1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.630 13.638 2.795 1.00 0.00 H new ATOM 322 N ARG A 25 10.006 11.757 -5.044 1.00 0.00 N ATOM 323 CA ARG A 25 10.129 10.408 -5.583 1.00 0.00 C ATOM 324 C ARG A 25 11.148 9.596 -4.789 1.00 0.00 C ATOM 325 O ARG A 25 10.885 8.455 -4.408 1.00 0.00 O ATOM 326 CB ARG A 25 10.540 10.461 -7.056 1.00 0.00 C ATOM 327 CG ARG A 25 11.843 11.204 -7.299 1.00 0.00 C ATOM 328 CD ARG A 25 11.867 11.854 -8.673 1.00 0.00 C ATOM 329 NE ARG A 25 11.924 10.864 -9.745 1.00 0.00 N ATOM 330 CZ ARG A 25 11.784 11.165 -11.032 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.581 12.421 -11.404 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.849 10.208 -11.949 1.00 0.00 N ATOM 0 H ARG A 25 10.393 12.487 -5.641 1.00 0.00 H new ATOM 0 HA ARG A 25 9.158 9.920 -5.500 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.636 9.443 -7.434 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.746 10.940 -7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.976 11.967 -6.532 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.680 10.512 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.978 12.472 -8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.729 12.517 -8.745 1.00 0.00 H new ATOM 0 HE ARG A 25 12.080 9.888 -9.492 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.532 13.159 -10.702 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.474 12.649 -12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.006 9.241 -11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.741 10.440 -12.936 1.00 0.00 H new ATOM 346 N SER A 26 12.310 10.191 -4.543 1.00 0.00 N ATOM 347 CA SER A 26 13.370 9.521 -3.798 1.00 0.00 C ATOM 348 C SER A 26 12.811 8.840 -2.552 1.00 0.00 C ATOM 349 O SER A 26 12.904 7.622 -2.403 1.00 0.00 O ATOM 350 CB SER A 26 14.455 10.524 -3.401 1.00 0.00 C ATOM 351 OG SER A 26 15.691 9.871 -3.164 1.00 0.00 O ATOM 0 H SER A 26 12.542 11.136 -4.849 1.00 0.00 H new ATOM 0 HA SER A 26 13.808 8.759 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.577 11.264 -4.191 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.147 11.062 -2.505 1.00 0.00 H new ATOM 0 HG SER A 26 16.368 10.534 -2.914 1.00 0.00 H new ATOM 357 N ALA A 27 12.231 9.636 -1.660 1.00 0.00 N ATOM 358 CA ALA A 27 11.655 9.112 -0.428 1.00 0.00 C ATOM 359 C ALA A 27 10.747 7.919 -0.711 1.00 0.00 C ATOM 360 O ALA A 27 10.693 6.968 0.070 1.00 0.00 O ATOM 361 CB ALA A 27 10.884 10.202 0.301 1.00 0.00 C ATOM 0 H ALA A 27 12.148 10.647 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 27 12.471 8.772 0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.460 9.796 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.558 11.023 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.081 10.569 -0.338 1.00 0.00 H new ATOM 367 N LEU A 28 10.036 7.976 -1.832 1.00 0.00 N ATOM 368 CA LEU A 28 9.130 6.900 -2.217 1.00 0.00 C ATOM 369 C LEU A 28 9.894 5.750 -2.867 1.00 0.00 C ATOM 370 O LEU A 28 9.447 4.604 -2.845 1.00 0.00 O ATOM 371 CB LEU A 28 8.062 7.425 -3.179 1.00 0.00 C ATOM 372 CG LEU A 28 7.424 6.389 -4.105 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.524 5.451 -3.315 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.640 7.076 -5.213 1.00 0.00 C ATOM 0 H LEU A 28 10.069 8.755 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 28 8.646 6.526 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.272 7.894 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.508 8.206 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 28 8.218 5.799 -4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.078 4.720 -3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.113 4.934 -2.558 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.735 6.026 -2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.193 6.324 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.854 7.691 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.311 7.706 -5.796 1.00 0.00 H new ATOM 386 N ASN A 29 11.050 6.065 -3.441 1.00 0.00 N ATOM 387 CA ASN A 29 11.878 5.058 -4.095 1.00 0.00 C ATOM 388 C ASN A 29 12.621 4.213 -3.066 1.00 0.00 C ATOM 389 O ASN A 29 12.868 3.026 -3.283 1.00 0.00 O ATOM 390 CB ASN A 29 12.878 5.726 -5.041 1.00 0.00 C ATOM 391 CG ASN A 29 12.239 6.158 -6.347 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.550 5.376 -7.003 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.465 7.409 -6.730 1.00 0.00 N ATOM 0 H ASN A 29 11.435 7.009 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 29 11.224 4.404 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.315 6.595 -4.549 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.694 5.034 -5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.061 7.757 -7.600 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.042 8.022 -6.155 1.00 0.00 H new ATOM 400 N VAL A 30 12.975 4.832 -1.944 1.00 0.00 N ATOM 401 CA VAL A 30 13.689 4.136 -0.880 1.00 0.00 C ATOM 402 C VAL A 30 12.761 3.194 -0.121 1.00 0.00 C ATOM 403 O VAL A 30 13.147 2.081 0.237 1.00 0.00 O ATOM 404 CB VAL A 30 14.319 5.129 0.115 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.317 6.207 0.501 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.828 4.397 1.347 1.00 0.00 C ATOM 0 H VAL A 30 12.779 5.814 -1.748 1.00 0.00 H new ATOM 0 HA VAL A 30 14.481 3.557 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 30 15.168 5.612 -0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.780 6.899 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.006 6.750 -0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.447 5.745 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.270 5.114 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.998 3.885 1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.581 3.667 1.051 1.00 0.00 H new ATOM 416 N HIS A 31 11.535 3.646 0.120 1.00 0.00 N ATOM 417 CA HIS A 31 10.550 2.842 0.836 1.00 0.00 C ATOM 418 C HIS A 31 10.061 1.685 -0.030 1.00 0.00 C ATOM 419 O HIS A 31 9.497 0.714 0.475 1.00 0.00 O ATOM 420 CB HIS A 31 9.367 3.710 1.265 1.00 0.00 C ATOM 421 CG HIS A 31 8.145 2.921 1.624 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.804 2.612 2.923 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.180 2.379 0.844 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.683 1.913 2.927 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.284 1.758 1.678 1.00 0.00 N ATOM 0 H HIS A 31 11.199 4.565 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 31 11.029 2.430 1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.663 4.316 2.121 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.120 4.399 0.457 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.334 2.881 3.752 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.125 2.426 -0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.179 1.533 3.803 1.00 0.00 H new ATOM 433 N HIS A 32 10.280 1.796 -1.336 1.00 0.00 N ATOM 434 CA HIS A 32 9.861 0.759 -2.273 1.00 0.00 C ATOM 435 C HIS A 32 10.677 -0.515 -2.073 1.00 0.00 C ATOM 436 O HIS A 32 10.147 -1.623 -2.155 1.00 0.00 O ATOM 437 CB HIS A 32 10.007 1.252 -3.712 1.00 0.00 C ATOM 438 CG HIS A 32 8.790 1.954 -4.232 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.852 3.048 -5.069 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.474 1.711 -4.030 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.627 3.449 -5.358 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.772 2.653 -4.740 1.00 0.00 N ATOM 0 H HIS A 32 10.745 2.593 -1.770 1.00 0.00 H new ATOM 0 HA HIS A 32 8.812 0.532 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.859 1.929 -3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.230 0.402 -4.357 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.710 3.480 -5.412 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.054 0.923 -3.423 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.368 4.285 -5.991 1.00 0.00 H new ATOM 450 N LYS A 33 11.969 -0.349 -1.813 1.00 0.00 N ATOM 451 CA LYS A 33 12.859 -1.484 -1.601 1.00 0.00 C ATOM 452 C LYS A 33 12.389 -2.333 -0.424 1.00 0.00 C ATOM 453 O LYS A 33 12.803 -3.482 -0.270 1.00 0.00 O ATOM 454 CB LYS A 33 14.289 -0.998 -1.354 1.00 0.00 C ATOM 455 CG LYS A 33 15.028 -0.612 -2.624 1.00 0.00 C ATOM 456 CD LYS A 33 14.872 0.868 -2.932 1.00 0.00 C ATOM 457 CE LYS A 33 15.987 1.689 -2.303 1.00 0.00 C ATOM 458 NZ LYS A 33 16.275 2.923 -3.085 1.00 0.00 N ATOM 0 H LYS A 33 12.424 0.562 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 33 12.841 -2.100 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.261 -0.138 -0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.847 -1.782 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.086 -0.853 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.649 -1.200 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.873 1.018 -4.012 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.908 1.218 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.708 1.961 -1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.890 1.083 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.874 3.559 -2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.770 2.670 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.382 3.403 -3.317 1.00 0.00 H new ATOM 472 N LEU A 34 11.521 -1.760 0.403 1.00 0.00 N ATOM 473 CA LEU A 34 10.993 -2.464 1.566 1.00 0.00 C ATOM 474 C LEU A 34 9.858 -3.402 1.165 1.00 0.00 C ATOM 475 O LEU A 34 9.333 -4.147 1.993 1.00 0.00 O ATOM 476 CB LEU A 34 10.498 -1.463 2.611 1.00 0.00 C ATOM 477 CG LEU A 34 11.549 -0.508 3.177 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.883 0.677 3.857 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.465 -1.238 4.149 1.00 0.00 C ATOM 0 H LEU A 34 11.168 -0.810 0.289 1.00 0.00 H new ATOM 0 HA LEU A 34 11.798 -3.060 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.699 -0.870 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.059 -2.020 3.439 1.00 0.00 H new ATOM 0 HG LEU A 34 12.154 -0.133 2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.647 1.346 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.270 1.215 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.253 0.322 4.673 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.207 -0.543 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.875 -1.642 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.970 -2.053 3.631 1.00 0.00 H new ATOM 491 N HIS A 35 9.486 -3.361 -0.110 1.00 0.00 N ATOM 492 CA HIS A 35 8.416 -4.210 -0.622 1.00 0.00 C ATOM 493 C HIS A 35 8.968 -5.267 -1.573 1.00 0.00 C ATOM 494 O HIS A 35 8.222 -5.878 -2.340 1.00 0.00 O ATOM 495 CB HIS A 35 7.363 -3.363 -1.337 1.00 0.00 C ATOM 496 CG HIS A 35 6.379 -2.719 -0.409 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.283 -3.381 0.102 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.332 -1.467 0.102 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.603 -2.563 0.885 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.219 -1.395 0.903 1.00 0.00 N ATOM 0 H HIS A 35 9.909 -2.749 -0.808 1.00 0.00 H new ATOM 0 HA HIS A 35 7.951 -4.716 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.865 -2.588 -1.916 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.824 -3.991 -2.046 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.036 -4.351 -0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.039 -0.672 -0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.697 -2.808 1.420 1.00 0.00 H new ATOM 508 N THR A 36 10.279 -5.478 -1.519 1.00 0.00 N ATOM 509 CA THR A 36 10.931 -6.460 -2.376 1.00 0.00 C ATOM 510 C THR A 36 11.522 -7.601 -1.556 1.00 0.00 C ATOM 511 O THR A 36 12.627 -8.067 -1.829 1.00 0.00 O ATOM 512 CB THR A 36 12.048 -5.816 -3.219 1.00 0.00 C ATOM 513 OG1 THR A 36 13.148 -5.451 -2.377 1.00 0.00 O ATOM 514 CG2 THR A 36 11.533 -4.586 -3.951 1.00 0.00 C ATOM 0 H THR A 36 10.911 -4.982 -0.890 1.00 0.00 H new ATOM 0 HA THR A 36 10.165 -6.855 -3.043 1.00 0.00 H new ATOM 0 HB THR A 36 12.382 -6.545 -3.957 1.00 0.00 H new ATOM 0 HG1 THR A 36 12.854 -4.778 -1.728 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.340 -4.149 -4.539 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.715 -4.872 -4.612 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.175 -3.855 -3.226 1.00 0.00 H new ATOM 522 N GLY A 37 10.778 -8.046 -0.548 1.00 0.00 N ATOM 523 CA GLY A 37 11.245 -9.130 0.297 1.00 0.00 C ATOM 524 C GLY A 37 10.139 -9.721 1.147 1.00 0.00 C ATOM 525 O GLY A 37 9.288 -10.455 0.647 1.00 0.00 O ATOM 0 H GLY A 37 9.860 -7.675 -0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.677 -9.913 -0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.041 -8.764 0.945 1.00 0.00 H new ATOM 529 N GLU A 38 10.151 -9.401 2.438 1.00 0.00 N ATOM 530 CA GLU A 38 9.141 -9.908 3.359 1.00 0.00 C ATOM 531 C GLU A 38 7.737 -9.672 2.811 1.00 0.00 C ATOM 532 O GLU A 38 7.467 -8.650 2.180 1.00 0.00 O ATOM 533 CB GLU A 38 9.286 -9.239 4.728 1.00 0.00 C ATOM 534 CG GLU A 38 8.335 -9.788 5.777 1.00 0.00 C ATOM 535 CD GLU A 38 8.862 -11.045 6.442 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.097 -11.232 6.462 1.00 0.00 O ATOM 537 OE2 GLU A 38 8.040 -11.840 6.943 1.00 0.00 O ATOM 0 H GLU A 38 10.848 -8.794 2.869 1.00 0.00 H new ATOM 0 HA GLU A 38 9.293 -10.982 3.469 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.311 -9.364 5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.115 -8.168 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.159 -9.026 6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.373 -10.003 5.312 1.00 0.00 H new ATOM 544 N LYS A 39 6.845 -10.626 3.057 1.00 0.00 N ATOM 545 CA LYS A 39 5.467 -10.524 2.590 1.00 0.00 C ATOM 546 C LYS A 39 4.790 -9.281 3.159 1.00 0.00 C ATOM 547 O LYS A 39 4.706 -9.091 4.372 1.00 0.00 O ATOM 548 CB LYS A 39 4.679 -11.774 2.987 1.00 0.00 C ATOM 549 CG LYS A 39 3.374 -11.937 2.227 1.00 0.00 C ATOM 550 CD LYS A 39 3.613 -12.401 0.800 1.00 0.00 C ATOM 551 CE LYS A 39 3.786 -13.911 0.727 1.00 0.00 C ATOM 552 NZ LYS A 39 2.511 -14.629 1.000 1.00 0.00 N ATOM 0 H LYS A 39 7.052 -11.479 3.577 1.00 0.00 H new ATOM 0 HA LYS A 39 5.483 -10.442 1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.300 -12.654 2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.465 -11.735 4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.739 -12.657 2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.837 -10.988 2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.774 -12.099 0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.502 -11.912 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.154 -14.187 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.541 -14.225 1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.569 -15.596 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.348 -14.668 2.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.724 -14.125 0.543 1.00 0.00 H new ATOM 566 N PRO A 40 4.294 -8.415 2.263 1.00 0.00 N ATOM 567 CA PRO A 40 3.613 -7.176 2.653 1.00 0.00 C ATOM 568 C PRO A 40 2.257 -7.438 3.298 1.00 0.00 C ATOM 569 O PRO A 40 1.855 -6.739 4.228 1.00 0.00 O ATOM 570 CB PRO A 40 3.440 -6.433 1.326 1.00 0.00 C ATOM 571 CG PRO A 40 3.437 -7.504 0.290 1.00 0.00 C ATOM 572 CD PRO A 40 4.358 -8.577 0.801 1.00 0.00 C ATOM 0 HA PRO A 40 4.179 -6.618 3.399 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.511 -5.863 1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.251 -5.724 1.160 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.431 -7.894 0.135 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.781 -7.119 -0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.029 -9.569 0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.373 -8.447 0.426 1.00 0.00 H new ATOM 580 N SER A 41 1.555 -8.450 2.798 1.00 0.00 N ATOM 581 CA SER A 41 0.241 -8.802 3.324 1.00 0.00 C ATOM 582 C SER A 41 -0.081 -10.267 3.044 1.00 0.00 C ATOM 583 O SER A 41 0.130 -10.760 1.937 1.00 0.00 O ATOM 584 CB SER A 41 -0.835 -7.905 2.709 1.00 0.00 C ATOM 585 OG SER A 41 -0.933 -6.675 3.406 1.00 0.00 O ATOM 0 H SER A 41 1.874 -9.040 2.030 1.00 0.00 H new ATOM 0 HA SER A 41 0.256 -8.651 4.403 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.600 -7.715 1.662 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.797 -8.417 2.732 1.00 0.00 H new ATOM 0 HG SER A 41 -0.079 -6.479 3.845 1.00 0.00 H new ATOM 591 N GLY A 42 -0.595 -10.958 4.057 1.00 0.00 N ATOM 592 CA GLY A 42 -0.938 -12.359 3.902 1.00 0.00 C ATOM 593 C GLY A 42 -2.030 -12.798 4.857 1.00 0.00 C ATOM 594 O GLY A 42 -2.537 -12.012 5.657 1.00 0.00 O ATOM 0 H GLY A 42 -0.780 -10.572 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.262 -12.539 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.049 -12.968 4.067 1.00 0.00 H new ATOM 598 N PRO A 43 -2.409 -14.083 4.778 1.00 0.00 N ATOM 599 CA PRO A 43 -3.453 -14.654 5.635 1.00 0.00 C ATOM 600 C PRO A 43 -3.009 -14.771 7.089 1.00 0.00 C ATOM 601 O PRO A 43 -1.944 -15.315 7.381 1.00 0.00 O ATOM 602 CB PRO A 43 -3.686 -16.041 5.033 1.00 0.00 C ATOM 603 CG PRO A 43 -2.404 -16.379 4.352 1.00 0.00 C ATOM 604 CD PRO A 43 -1.848 -15.076 3.848 1.00 0.00 C ATOM 0 HA PRO A 43 -4.347 -14.030 5.661 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.929 -16.772 5.804 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.518 -16.032 4.329 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.710 -16.859 5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.570 -17.076 3.531 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.758 -15.071 3.864 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.152 -14.880 2.820 1.00 0.00 H new ATOM 612 N SER A 44 -3.833 -14.259 7.998 1.00 0.00 N ATOM 613 CA SER A 44 -3.523 -14.304 9.422 1.00 0.00 C ATOM 614 C SER A 44 -2.031 -14.097 9.660 1.00 0.00 C ATOM 615 O SER A 44 -1.423 -14.777 10.487 1.00 0.00 O ATOM 616 CB SER A 44 -3.966 -15.641 10.020 1.00 0.00 C ATOM 617 OG SER A 44 -5.337 -15.611 10.377 1.00 0.00 O ATOM 0 H SER A 44 -4.720 -13.808 7.773 1.00 0.00 H new ATOM 0 HA SER A 44 -4.067 -13.497 9.913 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.792 -16.440 9.300 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.363 -15.867 10.899 1.00 0.00 H new ATOM 0 HG SER A 44 -5.596 -16.477 10.755 1.00 0.00 H new ATOM 623 N SER A 45 -1.446 -13.154 8.929 1.00 0.00 N ATOM 624 CA SER A 45 -0.024 -12.859 9.057 1.00 0.00 C ATOM 625 C SER A 45 0.220 -11.822 10.150 1.00 0.00 C ATOM 626 O SER A 45 -0.707 -11.150 10.601 1.00 0.00 O ATOM 627 CB SER A 45 0.536 -12.354 7.726 1.00 0.00 C ATOM 628 OG SER A 45 0.195 -10.995 7.512 1.00 0.00 O ATOM 0 H SER A 45 -1.935 -12.581 8.242 1.00 0.00 H new ATOM 0 HA SER A 45 0.489 -13.780 9.333 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.620 -12.466 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.147 -12.963 6.910 1.00 0.00 H new ATOM 0 HG SER A 45 0.566 -10.696 6.656 1.00 0.00 H new ATOM 634 N GLY A 46 1.475 -11.699 10.571 1.00 0.00 N ATOM 635 CA GLY A 46 1.819 -10.744 11.608 1.00 0.00 C ATOM 636 C GLY A 46 2.651 -9.591 11.081 1.00 0.00 C ATOM 637 O GLY A 46 3.250 -8.871 11.878 1.00 0.00 O ATOM 0 H GLY A 46 2.259 -12.244 10.212 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.905 -10.354 12.056 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.369 -11.254 12.399 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.909 0.621 0.671 1.00 0.00 ZN