USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0287 (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 8 SER OG : rot -5:sc= 1.07 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.305 X(o=-0.3,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0278) USER MOD Single : A 21 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.036) USER MOD Single : A 25 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.57) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.42) USER MOD Single : A 33 LYS NZ :NH3+ -114:sc= -1.67! (180deg=-5.08!) USER MOD Single : A 39 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0148) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 38:sc= 0.0118 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -52:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.461 36.157 6.630 1.00 0.00 N ATOM 2 CA GLY A 1 5.615 35.228 7.734 1.00 0.00 C ATOM 3 C GLY A 1 5.651 33.784 7.276 1.00 0.00 C ATOM 4 O GLY A 1 6.086 33.490 6.162 1.00 0.00 O ATOM 0 H1 GLY A 1 6.203 36.884 6.682 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.542 35.643 5.730 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.527 36.611 6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.534 35.458 8.273 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.792 35.363 8.436 1.00 0.00 H new ATOM 8 N SER A 2 5.196 32.880 8.137 1.00 0.00 N ATOM 9 CA SER A 2 5.183 31.457 7.816 1.00 0.00 C ATOM 10 C SER A 2 3.790 30.868 8.015 1.00 0.00 C ATOM 11 O SER A 2 3.640 29.769 8.548 1.00 0.00 O ATOM 12 CB SER A 2 6.195 30.708 8.686 1.00 0.00 C ATOM 13 OG SER A 2 7.519 31.133 8.409 1.00 0.00 O ATOM 0 H SER A 2 4.831 33.107 9.062 1.00 0.00 H new ATOM 0 HA SER A 2 5.460 31.343 6.768 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.969 30.876 9.739 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.109 29.636 8.508 1.00 0.00 H new ATOM 0 HG SER A 2 8.146 30.641 8.979 1.00 0.00 H new ATOM 19 N SER A 3 2.775 31.607 7.581 1.00 0.00 N ATOM 20 CA SER A 3 1.393 31.160 7.714 1.00 0.00 C ATOM 21 C SER A 3 0.581 31.531 6.477 1.00 0.00 C ATOM 22 O SER A 3 0.332 32.706 6.213 1.00 0.00 O ATOM 23 CB SER A 3 0.753 31.776 8.960 1.00 0.00 C ATOM 24 OG SER A 3 -0.568 31.297 9.145 1.00 0.00 O ATOM 0 H SER A 3 2.883 32.518 7.134 1.00 0.00 H new ATOM 0 HA SER A 3 1.396 30.075 7.814 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.355 31.539 9.837 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.740 32.862 8.867 1.00 0.00 H new ATOM 0 HG SER A 3 -0.954 31.704 9.948 1.00 0.00 H new ATOM 30 N GLY A 4 0.170 30.517 5.720 1.00 0.00 N ATOM 31 CA GLY A 4 -0.609 30.755 4.519 1.00 0.00 C ATOM 32 C GLY A 4 -1.439 29.552 4.118 1.00 0.00 C ATOM 33 O GLY A 4 -2.584 29.408 4.547 1.00 0.00 O ATOM 0 H GLY A 4 0.363 29.535 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.267 31.609 4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.062 31.019 3.701 1.00 0.00 H new ATOM 37 N SER A 5 -0.861 28.685 3.292 1.00 0.00 N ATOM 38 CA SER A 5 -1.557 27.491 2.829 1.00 0.00 C ATOM 39 C SER A 5 -0.798 26.230 3.231 1.00 0.00 C ATOM 40 O SER A 5 -1.385 25.157 3.373 1.00 0.00 O ATOM 41 CB SER A 5 -1.729 27.533 1.309 1.00 0.00 C ATOM 42 OG SER A 5 -0.476 27.465 0.651 1.00 0.00 O ATOM 0 H SER A 5 0.087 28.788 2.930 1.00 0.00 H new ATOM 0 HA SER A 5 -2.540 27.468 3.299 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.357 26.702 0.988 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.244 28.450 1.024 1.00 0.00 H new ATOM 0 HG SER A 5 -0.614 27.492 -0.319 1.00 0.00 H new ATOM 48 N SER A 6 0.511 26.367 3.413 1.00 0.00 N ATOM 49 CA SER A 6 1.353 25.239 3.796 1.00 0.00 C ATOM 50 C SER A 6 1.247 24.965 5.293 1.00 0.00 C ATOM 51 O SER A 6 1.825 25.681 6.109 1.00 0.00 O ATOM 52 CB SER A 6 2.810 25.511 3.417 1.00 0.00 C ATOM 53 OG SER A 6 3.081 25.087 2.093 1.00 0.00 O ATOM 0 H SER A 6 1.012 27.248 3.301 1.00 0.00 H new ATOM 0 HA SER A 6 1.004 24.358 3.258 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.020 26.576 3.511 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.472 24.993 4.111 1.00 0.00 H new ATOM 0 HG SER A 6 4.018 25.274 1.875 1.00 0.00 H new ATOM 59 N GLY A 7 0.502 23.922 5.646 1.00 0.00 N ATOM 60 CA GLY A 7 0.333 23.570 7.044 1.00 0.00 C ATOM 61 C GLY A 7 -1.046 23.015 7.339 1.00 0.00 C ATOM 62 O GLY A 7 -1.659 23.362 8.349 1.00 0.00 O ATOM 0 H GLY A 7 0.012 23.314 4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.086 22.833 7.323 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.506 24.452 7.661 1.00 0.00 H new ATOM 66 N SER A 8 -1.537 22.152 6.455 1.00 0.00 N ATOM 67 CA SER A 8 -2.855 21.551 6.623 1.00 0.00 C ATOM 68 C SER A 8 -2.989 20.289 5.777 1.00 0.00 C ATOM 69 O SER A 8 -2.939 20.343 4.549 1.00 0.00 O ATOM 70 CB SER A 8 -3.947 22.553 6.242 1.00 0.00 C ATOM 71 OG SER A 8 -3.991 23.633 7.159 1.00 0.00 O ATOM 0 H SER A 8 -1.042 21.853 5.615 1.00 0.00 H new ATOM 0 HA SER A 8 -2.972 21.278 7.672 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.762 22.932 5.237 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.914 22.051 6.220 1.00 0.00 H new ATOM 0 HG SER A 8 -3.358 23.468 7.889 1.00 0.00 H new ATOM 77 N GLY A 9 -3.159 19.152 6.445 1.00 0.00 N ATOM 78 CA GLY A 9 -3.298 17.891 5.740 1.00 0.00 C ATOM 79 C GLY A 9 -3.036 16.695 6.633 1.00 0.00 C ATOM 80 O GLY A 9 -3.343 16.723 7.824 1.00 0.00 O ATOM 0 H GLY A 9 -3.203 19.082 7.462 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.304 17.818 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.606 17.871 4.898 1.00 0.00 H new ATOM 84 N GLU A 10 -2.467 15.640 6.057 1.00 0.00 N ATOM 85 CA GLU A 10 -2.167 14.428 6.809 1.00 0.00 C ATOM 86 C GLU A 10 -0.827 13.839 6.380 1.00 0.00 C ATOM 87 O GLU A 10 -0.246 14.256 5.378 1.00 0.00 O ATOM 88 CB GLU A 10 -3.277 13.393 6.616 1.00 0.00 C ATOM 89 CG GLU A 10 -4.553 13.721 7.373 1.00 0.00 C ATOM 90 CD GLU A 10 -5.185 15.021 6.917 1.00 0.00 C ATOM 91 OE1 GLU A 10 -5.132 15.314 5.704 1.00 0.00 O ATOM 92 OE2 GLU A 10 -5.733 15.747 7.774 1.00 0.00 O ATOM 0 H GLU A 10 -2.205 15.601 5.072 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.107 14.692 7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.506 13.312 5.553 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.913 12.418 6.939 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.268 12.909 7.242 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.333 13.783 8.439 1.00 0.00 H new ATOM 99 N ARG A 11 -0.342 12.867 7.146 1.00 0.00 N ATOM 100 CA ARG A 11 0.930 12.221 6.846 1.00 0.00 C ATOM 101 C ARG A 11 0.976 11.758 5.393 1.00 0.00 C ATOM 102 O ARG A 11 -0.016 11.291 4.833 1.00 0.00 O ATOM 103 CB ARG A 11 1.154 11.030 7.780 1.00 0.00 C ATOM 104 CG ARG A 11 1.493 11.430 9.207 1.00 0.00 C ATOM 105 CD ARG A 11 0.298 12.056 9.908 1.00 0.00 C ATOM 106 NE ARG A 11 0.374 11.904 11.359 1.00 0.00 N ATOM 107 CZ ARG A 11 -0.586 12.296 12.190 1.00 0.00 C ATOM 108 NH1 ARG A 11 -1.689 12.859 11.716 1.00 0.00 N ATOM 109 NH2 ARG A 11 -0.444 12.123 13.498 1.00 0.00 N ATOM 0 H ARG A 11 -0.811 12.510 7.979 1.00 0.00 H new ATOM 0 HA ARG A 11 1.725 12.950 7.001 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.256 10.412 7.788 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.961 10.414 7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.824 10.553 9.763 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.324 12.136 9.201 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.244 13.115 9.657 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.619 11.595 9.543 1.00 0.00 H new ATOM 0 HE ARG A 11 1.209 11.474 11.756 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.802 12.992 10.711 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.424 13.159 12.356 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.402 11.689 13.866 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.181 12.424 14.135 1.00 0.00 H new ATOM 123 N PRO A 12 2.155 11.888 4.767 1.00 0.00 N ATOM 124 CA PRO A 12 2.359 11.489 3.371 1.00 0.00 C ATOM 125 C PRO A 12 2.319 9.975 3.190 1.00 0.00 C ATOM 126 O PRO A 12 2.377 9.473 2.067 1.00 0.00 O ATOM 127 CB PRO A 12 3.753 12.030 3.047 1.00 0.00 C ATOM 128 CG PRO A 12 4.445 12.107 4.364 1.00 0.00 C ATOM 129 CD PRO A 12 3.380 12.436 5.373 1.00 0.00 C ATOM 0 HA PRO A 12 1.576 11.874 2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.283 11.371 2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.697 13.009 2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.932 11.162 4.605 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.221 12.872 4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.588 11.980 6.341 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.301 13.511 5.538 1.00 0.00 H new ATOM 137 N TYR A 13 2.220 9.254 4.301 1.00 0.00 N ATOM 138 CA TYR A 13 2.175 7.797 4.264 1.00 0.00 C ATOM 139 C TYR A 13 0.812 7.282 4.718 1.00 0.00 C ATOM 140 O TYR A 13 0.696 6.172 5.235 1.00 0.00 O ATOM 141 CB TYR A 13 3.275 7.209 5.150 1.00 0.00 C ATOM 142 CG TYR A 13 4.663 7.686 4.787 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.138 8.912 5.236 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.501 6.909 3.997 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.405 9.352 4.907 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.771 7.340 3.664 1.00 0.00 C ATOM 147 CZ TYR A 13 7.218 8.562 4.121 1.00 0.00 C ATOM 148 OH TYR A 13 8.482 8.996 3.792 1.00 0.00 O ATOM 0 H TYR A 13 2.169 9.654 5.238 1.00 0.00 H new ATOM 0 HA TYR A 13 2.339 7.480 3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.071 7.468 6.189 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.244 6.122 5.081 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.505 9.532 5.853 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.154 5.952 3.637 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.757 10.309 5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.410 6.723 3.049 1.00 0.00 H new ATOM 0 HH TYR A 13 8.924 8.322 3.235 1.00 0.00 H new ATOM 158 N GLY A 14 -0.218 8.099 4.519 1.00 0.00 N ATOM 159 CA GLY A 14 -1.560 7.711 4.912 1.00 0.00 C ATOM 160 C GLY A 14 -2.086 6.543 4.101 1.00 0.00 C ATOM 161 O GLY A 14 -2.533 6.717 2.967 1.00 0.00 O ATOM 0 H GLY A 14 -0.147 9.023 4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.564 7.446 5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.230 8.562 4.794 1.00 0.00 H new ATOM 165 N CYS A 15 -2.033 5.350 4.682 1.00 0.00 N ATOM 166 CA CYS A 15 -2.506 4.148 4.006 1.00 0.00 C ATOM 167 C CYS A 15 -3.947 4.320 3.534 1.00 0.00 C ATOM 168 O CYS A 15 -4.800 4.803 4.277 1.00 0.00 O ATOM 169 CB CYS A 15 -2.405 2.939 4.939 1.00 0.00 C ATOM 170 SG CYS A 15 -3.492 1.552 4.480 1.00 0.00 S ATOM 0 H CYS A 15 -1.667 5.189 5.620 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.874 3.980 3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.373 2.589 4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.647 3.256 5.954 1.00 0.00 H new ATOM 175 N ASN A 16 -4.209 3.923 2.293 1.00 0.00 N ATOM 176 CA ASN A 16 -5.546 4.034 1.721 1.00 0.00 C ATOM 177 C ASN A 16 -6.309 2.720 1.863 1.00 0.00 C ATOM 178 O ASN A 16 -7.535 2.711 1.960 1.00 0.00 O ATOM 179 CB ASN A 16 -5.460 4.430 0.246 1.00 0.00 C ATOM 180 CG ASN A 16 -4.290 3.776 -0.462 1.00 0.00 C ATOM 181 OD1 ASN A 16 -3.192 4.331 -0.512 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.520 2.591 -1.014 1.00 0.00 N ATOM 0 H ASN A 16 -3.513 3.522 1.664 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.085 4.808 2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.386 4.152 -0.256 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.368 5.513 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.771 2.103 -1.504 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.446 2.169 -0.948 1.00 0.00 H new ATOM 189 N GLU A 17 -5.573 1.613 1.874 1.00 0.00 N ATOM 190 CA GLU A 17 -6.181 0.294 2.004 1.00 0.00 C ATOM 191 C GLU A 17 -7.220 0.281 3.121 1.00 0.00 C ATOM 192 O GLU A 17 -8.267 -0.356 3.003 1.00 0.00 O ATOM 193 CB GLU A 17 -5.108 -0.762 2.279 1.00 0.00 C ATOM 194 CG GLU A 17 -4.504 -1.359 1.018 1.00 0.00 C ATOM 195 CD GLU A 17 -3.690 -2.608 1.296 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.184 -3.484 2.037 1.00 0.00 O ATOM 197 OE2 GLU A 17 -2.561 -2.709 0.774 1.00 0.00 O ATOM 0 H GLU A 17 -4.556 1.603 1.795 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.680 0.059 1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.313 -0.314 2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.543 -1.562 2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.302 -1.599 0.316 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.869 -0.615 0.537 1.00 0.00 H new ATOM 204 N CYS A 18 -6.923 0.989 4.205 1.00 0.00 N ATOM 205 CA CYS A 18 -7.830 1.060 5.345 1.00 0.00 C ATOM 206 C CYS A 18 -8.020 2.504 5.800 1.00 0.00 C ATOM 207 O CYS A 18 -9.137 2.934 6.085 1.00 0.00 O ATOM 208 CB CYS A 18 -7.294 0.215 6.503 1.00 0.00 C ATOM 209 SG CYS A 18 -5.840 0.931 7.334 1.00 0.00 S ATOM 0 H CYS A 18 -6.061 1.522 4.318 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.797 0.666 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.088 0.078 7.237 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.034 -0.774 6.127 1.00 0.00 H new ATOM 214 N GLY A 19 -6.920 3.248 5.864 1.00 0.00 N ATOM 215 CA GLY A 19 -6.987 4.636 6.285 1.00 0.00 C ATOM 216 C GLY A 19 -6.223 4.890 7.569 1.00 0.00 C ATOM 217 O GLY A 19 -6.803 5.300 8.574 1.00 0.00 O ATOM 0 H GLY A 19 -5.984 2.915 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.586 5.272 5.496 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.030 4.920 6.424 1.00 0.00 H new ATOM 221 N LYS A 20 -4.918 4.644 7.538 1.00 0.00 N ATOM 222 CA LYS A 20 -4.072 4.847 8.708 1.00 0.00 C ATOM 223 C LYS A 20 -2.890 5.752 8.375 1.00 0.00 C ATOM 224 O LYS A 20 -2.268 5.614 7.323 1.00 0.00 O ATOM 225 CB LYS A 20 -3.566 3.503 9.237 1.00 0.00 C ATOM 226 CG LYS A 20 -3.306 3.498 10.734 1.00 0.00 C ATOM 227 CD LYS A 20 -3.391 2.094 11.309 1.00 0.00 C ATOM 228 CE LYS A 20 -2.804 2.029 12.711 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.111 0.736 13.382 1.00 0.00 N ATOM 0 H LYS A 20 -4.422 4.303 6.714 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.672 5.331 9.479 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.298 2.730 9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.645 3.240 8.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.319 3.915 10.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.031 4.141 11.233 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.432 1.772 11.334 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.859 1.400 10.658 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.724 2.163 12.659 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.199 2.851 13.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.122 0.874 14.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.042 0.395 13.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.384 0.035 13.134 1.00 0.00 H new ATOM 243 N ASN A 21 -2.586 6.678 9.279 1.00 0.00 N ATOM 244 CA ASN A 21 -1.478 7.604 9.080 1.00 0.00 C ATOM 245 C ASN A 21 -0.311 7.263 10.003 1.00 0.00 C ATOM 246 O ASN A 21 -0.510 6.860 11.149 1.00 0.00 O ATOM 247 CB ASN A 21 -1.937 9.042 9.331 1.00 0.00 C ATOM 248 CG ASN A 21 -2.947 9.139 10.458 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.641 8.823 11.608 1.00 0.00 O ATOM 250 ND2 ASN A 21 -4.157 9.576 10.132 1.00 0.00 N ATOM 0 H ASN A 21 -3.091 6.807 10.156 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.141 7.512 8.048 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.071 9.660 9.569 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.376 9.445 8.418 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.878 9.661 10.848 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.365 9.827 9.165 1.00 0.00 H new ATOM 257 N PHE A 22 0.906 7.429 9.495 1.00 0.00 N ATOM 258 CA PHE A 22 2.105 7.139 10.273 1.00 0.00 C ATOM 259 C PHE A 22 3.107 8.285 10.175 1.00 0.00 C ATOM 260 O PHE A 22 3.497 8.871 11.184 1.00 0.00 O ATOM 261 CB PHE A 22 2.750 5.839 9.788 1.00 0.00 C ATOM 262 CG PHE A 22 1.833 4.652 9.859 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.630 3.988 11.058 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.175 4.199 8.727 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.787 2.894 11.125 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.331 3.107 8.788 1.00 0.00 C ATOM 267 CZ PHE A 22 0.136 2.454 9.990 1.00 0.00 C ATOM 0 H PHE A 22 1.088 7.763 8.548 1.00 0.00 H new ATOM 0 HA PHE A 22 1.813 7.024 11.317 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.083 5.970 8.758 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.638 5.638 10.387 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.135 4.328 11.950 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.324 4.706 7.785 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.638 2.384 12.065 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.175 2.764 7.898 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.524 1.601 10.041 1.00 0.00 H new ATOM 277 N GLY A 23 3.520 8.600 8.951 1.00 0.00 N ATOM 278 CA GLY A 23 4.474 9.673 8.743 1.00 0.00 C ATOM 279 C GLY A 23 5.798 9.176 8.197 1.00 0.00 C ATOM 280 O GLY A 23 6.474 9.883 7.450 1.00 0.00 O ATOM 0 H GLY A 23 3.211 8.131 8.100 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.051 10.402 8.052 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.645 10.190 9.687 1.00 0.00 H new ATOM 284 N ARG A 24 6.170 7.956 8.573 1.00 0.00 N ATOM 285 CA ARG A 24 7.423 7.366 8.119 1.00 0.00 C ATOM 286 C ARG A 24 7.167 6.288 7.070 1.00 0.00 C ATOM 287 O ARG A 24 6.032 5.853 6.875 1.00 0.00 O ATOM 288 CB ARG A 24 8.189 6.770 9.301 1.00 0.00 C ATOM 289 CG ARG A 24 8.577 7.796 10.354 1.00 0.00 C ATOM 290 CD ARG A 24 9.924 8.430 10.045 1.00 0.00 C ATOM 291 NE ARG A 24 10.353 9.344 11.100 1.00 0.00 N ATOM 292 CZ ARG A 24 11.564 9.887 11.154 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.461 9.609 10.219 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.880 10.710 12.146 1.00 0.00 N ATOM 0 H ARG A 24 5.621 7.358 9.191 1.00 0.00 H new ATOM 0 HA ARG A 24 8.024 8.155 7.666 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.578 5.997 9.767 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.091 6.283 8.930 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.813 8.571 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.615 7.318 11.333 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.672 7.648 9.917 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.862 8.970 9.100 1.00 0.00 H new ATOM 0 HE ARG A 24 9.686 9.578 11.836 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.222 8.977 9.455 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.390 10.028 10.263 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.193 10.926 12.868 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.810 11.126 12.186 1.00 0.00 H new ATOM 308 N HIS A 25 8.231 5.861 6.395 1.00 0.00 N ATOM 309 CA HIS A 25 8.122 4.834 5.366 1.00 0.00 C ATOM 310 C HIS A 25 7.940 3.454 5.992 1.00 0.00 C ATOM 311 O HIS A 25 6.855 2.875 5.937 1.00 0.00 O ATOM 312 CB HIS A 25 9.363 4.842 4.474 1.00 0.00 C ATOM 313 CG HIS A 25 9.363 3.761 3.437 1.00 0.00 C ATOM 314 ND1 HIS A 25 8.619 3.829 2.278 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.024 2.581 3.389 1.00 0.00 C ATOM 316 CE1 HIS A 25 8.821 2.737 1.563 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.670 1.963 2.215 1.00 0.00 N ATOM 0 H HIS A 25 9.178 6.211 6.543 1.00 0.00 H new ATOM 0 HA HIS A 25 7.245 5.056 4.758 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.437 5.810 3.978 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.250 4.735 5.099 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.704 2.197 4.135 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.369 2.515 0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.008 1.054 1.898 1.00 0.00 H new ATOM 325 N SER A 26 9.009 2.934 6.586 1.00 0.00 N ATOM 326 CA SER A 26 8.968 1.621 7.219 1.00 0.00 C ATOM 327 C SER A 26 7.691 1.450 8.034 1.00 0.00 C ATOM 328 O SER A 26 7.072 0.385 8.025 1.00 0.00 O ATOM 329 CB SER A 26 10.191 1.426 8.118 1.00 0.00 C ATOM 330 OG SER A 26 10.230 2.404 9.143 1.00 0.00 O ATOM 0 H SER A 26 9.914 3.401 6.642 1.00 0.00 H new ATOM 0 HA SER A 26 8.980 0.866 6.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.166 0.431 8.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.100 1.485 7.519 1.00 0.00 H new ATOM 0 HG SER A 26 11.019 2.257 9.705 1.00 0.00 H new ATOM 336 N HIS A 27 7.301 2.506 8.740 1.00 0.00 N ATOM 337 CA HIS A 27 6.096 2.475 9.562 1.00 0.00 C ATOM 338 C HIS A 27 4.885 2.055 8.734 1.00 0.00 C ATOM 339 O HIS A 27 4.183 1.103 9.080 1.00 0.00 O ATOM 340 CB HIS A 27 5.847 3.845 10.192 1.00 0.00 C ATOM 341 CG HIS A 27 6.583 4.055 11.480 1.00 0.00 C ATOM 342 ND1 HIS A 27 6.583 5.255 12.160 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.344 3.209 12.212 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.314 5.138 13.254 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.787 3.906 13.309 1.00 0.00 N ATOM 0 H HIS A 27 7.802 3.394 8.760 1.00 0.00 H new ATOM 0 HA HIS A 27 6.245 1.741 10.354 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.141 4.620 9.484 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.778 3.965 10.370 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.562 2.178 11.977 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.494 5.917 13.980 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.384 3.533 14.047 1.00 0.00 H new ATOM 353 N LEU A 28 4.644 2.770 7.641 1.00 0.00 N ATOM 354 CA LEU A 28 3.517 2.472 6.764 1.00 0.00 C ATOM 355 C LEU A 28 3.658 1.083 6.149 1.00 0.00 C ATOM 356 O LEU A 28 2.712 0.295 6.149 1.00 0.00 O ATOM 357 CB LEU A 28 3.414 3.524 5.659 1.00 0.00 C ATOM 358 CG LEU A 28 2.541 3.154 4.459 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.095 2.964 4.890 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.642 4.219 3.377 1.00 0.00 C ATOM 0 H LEU A 28 5.214 3.561 7.341 1.00 0.00 H new ATOM 0 HA LEU A 28 2.606 2.493 7.363 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.025 4.444 6.096 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.419 3.742 5.298 1.00 0.00 H new ATOM 0 HG LEU A 28 2.903 2.212 4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.489 2.701 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.038 2.165 5.629 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.721 3.890 5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.014 3.939 2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.307 5.176 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.677 4.306 3.048 1.00 0.00 H new ATOM 372 N ILE A 29 4.845 0.791 5.628 1.00 0.00 N ATOM 373 CA ILE A 29 5.110 -0.504 5.013 1.00 0.00 C ATOM 374 C ILE A 29 4.706 -1.646 5.940 1.00 0.00 C ATOM 375 O ILE A 29 3.797 -2.416 5.632 1.00 0.00 O ATOM 376 CB ILE A 29 6.598 -0.658 4.646 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.014 0.423 3.646 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.861 -2.044 4.075 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.095 0.525 2.449 1.00 0.00 C ATOM 0 H ILE A 29 5.638 1.433 5.619 1.00 0.00 H new ATOM 0 HA ILE A 29 4.512 -0.550 4.103 1.00 0.00 H new ATOM 0 HB ILE A 29 7.195 -0.539 5.550 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.042 1.386 4.155 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.027 0.216 3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.917 -2.138 3.820 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.598 -2.799 4.816 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.257 -2.189 3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.451 1.311 1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.085 -0.426 1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.086 0.763 2.784 1.00 0.00 H new ATOM 391 N GLU A 30 5.388 -1.748 7.077 1.00 0.00 N ATOM 392 CA GLU A 30 5.098 -2.795 8.049 1.00 0.00 C ATOM 393 C GLU A 30 3.594 -2.941 8.260 1.00 0.00 C ATOM 394 O GLU A 30 3.067 -4.054 8.308 1.00 0.00 O ATOM 395 CB GLU A 30 5.784 -2.489 9.382 1.00 0.00 C ATOM 396 CG GLU A 30 7.264 -2.831 9.398 1.00 0.00 C ATOM 397 CD GLU A 30 7.517 -4.325 9.349 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.573 -4.880 8.231 1.00 0.00 O ATOM 399 OE2 GLU A 30 7.660 -4.939 10.427 1.00 0.00 O ATOM 0 H GLU A 30 6.144 -1.119 7.347 1.00 0.00 H new ATOM 0 HA GLU A 30 5.485 -3.736 7.657 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.662 -1.430 9.609 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.283 -3.044 10.175 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.752 -2.355 8.548 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.719 -2.418 10.299 1.00 0.00 H new ATOM 406 N HIS A 31 2.907 -1.810 8.385 1.00 0.00 N ATOM 407 CA HIS A 31 1.463 -1.811 8.590 1.00 0.00 C ATOM 408 C HIS A 31 0.752 -2.527 7.446 1.00 0.00 C ATOM 409 O HIS A 31 -0.071 -3.415 7.672 1.00 0.00 O ATOM 410 CB HIS A 31 0.943 -0.378 8.713 1.00 0.00 C ATOM 411 CG HIS A 31 -0.535 -0.258 8.503 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.463 -0.631 9.452 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.245 0.200 7.445 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.679 -0.410 8.987 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.575 0.095 7.771 1.00 0.00 N ATOM 0 H HIS A 31 3.327 -0.881 8.348 1.00 0.00 H new ATOM 0 HA HIS A 31 1.253 -2.346 9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.194 0.007 9.701 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.457 0.250 7.986 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.244 -1.017 10.370 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.841 0.578 6.517 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.602 -0.608 9.512 1.00 0.00 H new ATOM 423 N LEU A 32 1.073 -2.135 6.219 1.00 0.00 N ATOM 424 CA LEU A 32 0.465 -2.739 5.038 1.00 0.00 C ATOM 425 C LEU A 32 0.548 -4.260 5.101 1.00 0.00 C ATOM 426 O LEU A 32 -0.369 -4.962 4.674 1.00 0.00 O ATOM 427 CB LEU A 32 1.151 -2.230 3.769 1.00 0.00 C ATOM 428 CG LEU A 32 0.593 -0.936 3.177 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.637 -0.254 2.305 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.671 -1.217 2.378 1.00 0.00 C ATOM 0 H LEU A 32 1.751 -1.401 6.015 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.586 -2.452 5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.208 -2.080 3.987 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.090 -3.009 3.009 1.00 0.00 H new ATOM 0 HG LEU A 32 0.339 -0.264 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.222 0.665 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.515 -0.018 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.923 -0.920 1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.055 -0.285 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.442 -1.908 1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.423 -1.660 3.031 1.00 0.00 H new ATOM 442 N LYS A 33 1.654 -4.765 5.636 1.00 0.00 N ATOM 443 CA LYS A 33 1.858 -6.204 5.759 1.00 0.00 C ATOM 444 C LYS A 33 0.627 -6.879 6.354 1.00 0.00 C ATOM 445 O LYS A 33 0.094 -7.832 5.785 1.00 0.00 O ATOM 446 CB LYS A 33 3.083 -6.494 6.629 1.00 0.00 C ATOM 447 CG LYS A 33 4.347 -5.800 6.152 1.00 0.00 C ATOM 448 CD LYS A 33 5.139 -6.678 5.198 1.00 0.00 C ATOM 449 CE LYS A 33 4.721 -6.451 3.754 1.00 0.00 C ATOM 450 NZ LYS A 33 3.637 -7.384 3.338 1.00 0.00 N ATOM 0 H LYS A 33 2.424 -4.199 5.992 1.00 0.00 H new ATOM 0 HA LYS A 33 2.025 -6.609 4.761 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.873 -6.184 7.653 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.256 -7.570 6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.085 -4.866 5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.967 -5.542 7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.203 -6.468 5.307 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.992 -7.726 5.460 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.382 -5.422 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.584 -6.582 3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.997 -8.030 2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.319 -7.935 4.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.838 -6.839 2.956 1.00 0.00 H new ATOM 464 N ARG A 34 0.179 -6.378 7.501 1.00 0.00 N ATOM 465 CA ARG A 34 -0.990 -6.933 8.172 1.00 0.00 C ATOM 466 C ARG A 34 -2.138 -7.134 7.188 1.00 0.00 C ATOM 467 O ARG A 34 -2.641 -8.246 7.023 1.00 0.00 O ATOM 468 CB ARG A 34 -1.435 -6.013 9.311 1.00 0.00 C ATOM 469 CG ARG A 34 -0.618 -6.177 10.582 1.00 0.00 C ATOM 470 CD ARG A 34 -1.440 -5.852 11.819 1.00 0.00 C ATOM 471 NE ARG A 34 -1.774 -4.433 11.897 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.055 -3.805 13.033 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.042 -4.469 14.181 1.00 0.00 N ATOM 474 NH2 ARG A 34 -2.350 -2.512 13.023 1.00 0.00 N ATOM 0 H ARG A 34 0.608 -5.589 7.985 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.714 -7.904 8.584 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.368 -4.977 8.977 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.484 -6.208 9.536 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.248 -7.200 10.648 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.254 -5.525 10.542 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.358 -6.440 11.809 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.884 -6.143 12.710 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.793 -3.894 11.031 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.816 -5.464 14.192 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.258 -3.985 15.053 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.361 -1.998 12.142 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.566 -2.031 13.896 1.00 0.00 H new ATOM 488 N HIS A 35 -2.548 -6.051 6.536 1.00 0.00 N ATOM 489 CA HIS A 35 -3.637 -6.108 5.567 1.00 0.00 C ATOM 490 C HIS A 35 -3.618 -7.430 4.805 1.00 0.00 C ATOM 491 O HIS A 35 -4.622 -8.139 4.746 1.00 0.00 O ATOM 492 CB HIS A 35 -3.538 -4.939 4.587 1.00 0.00 C ATOM 493 CG HIS A 35 -3.904 -3.618 5.190 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.523 -3.497 6.416 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.733 -2.357 4.731 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.719 -2.218 6.684 1.00 0.00 C ATOM 497 NE2 HIS A 35 -4.247 -1.505 5.677 1.00 0.00 N ATOM 0 H HIS A 35 -2.143 -5.123 6.661 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.579 -6.037 6.111 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.520 -4.884 4.202 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.190 -5.133 3.736 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.788 -4.274 7.022 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.277 -2.073 3.794 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.185 -1.823 7.574 1.00 0.00 H new ATOM 505 N PHE A 36 -2.468 -7.754 4.223 1.00 0.00 N ATOM 506 CA PHE A 36 -2.318 -8.990 3.463 1.00 0.00 C ATOM 507 C PHE A 36 -2.836 -10.184 4.259 1.00 0.00 C ATOM 508 O PHE A 36 -3.795 -10.844 3.856 1.00 0.00 O ATOM 509 CB PHE A 36 -0.851 -9.209 3.090 1.00 0.00 C ATOM 510 CG PHE A 36 -0.640 -10.339 2.122 1.00 0.00 C ATOM 511 CD1 PHE A 36 -0.919 -11.645 2.490 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.164 -10.094 0.844 1.00 0.00 C ATOM 513 CE1 PHE A 36 -0.727 -12.686 1.602 1.00 0.00 C ATOM 514 CE2 PHE A 36 0.030 -11.131 -0.048 1.00 0.00 C ATOM 515 CZ PHE A 36 -0.251 -12.429 0.331 1.00 0.00 C ATOM 0 H PHE A 36 -1.627 -7.178 4.263 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.908 -8.900 2.551 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.454 -8.291 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.280 -9.407 3.997 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -1.291 -11.852 3.483 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.058 -9.081 0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.949 -13.700 1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 36 0.401 -10.927 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.099 -13.241 -0.365 1.00 0.00 H new ATOM 525 N ARG A 37 -2.195 -10.457 5.390 1.00 0.00 N ATOM 526 CA ARG A 37 -2.589 -11.572 6.242 1.00 0.00 C ATOM 527 C ARG A 37 -4.102 -11.599 6.438 1.00 0.00 C ATOM 528 O ARG A 37 -4.699 -10.615 6.873 1.00 0.00 O ATOM 529 CB ARG A 37 -1.891 -11.476 7.600 1.00 0.00 C ATOM 530 CG ARG A 37 -1.785 -12.807 8.326 1.00 0.00 C ATOM 531 CD ARG A 37 -0.757 -13.718 7.674 1.00 0.00 C ATOM 532 NE ARG A 37 -0.627 -14.991 8.379 1.00 0.00 N ATOM 533 CZ ARG A 37 0.117 -15.155 9.467 1.00 0.00 C ATOM 534 NH1 ARG A 37 0.794 -14.133 9.972 1.00 0.00 N ATOM 535 NH2 ARG A 37 0.184 -16.344 10.052 1.00 0.00 N ATOM 0 H ARG A 37 -1.400 -9.921 5.738 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.287 -12.496 5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.890 -11.069 7.456 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.434 -10.771 8.229 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.511 -12.634 9.367 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.758 -13.299 8.330 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.043 -13.905 6.639 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.210 -13.216 7.652 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.135 -15.798 8.016 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.744 -13.218 9.525 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.364 -14.262 10.808 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.336 -17.132 9.666 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.755 -16.470 10.888 1.00 0.00 H new ATOM 549 N GLU A 38 -4.716 -12.732 6.112 1.00 0.00 N ATOM 550 CA GLU A 38 -6.160 -12.886 6.250 1.00 0.00 C ATOM 551 C GLU A 38 -6.518 -14.312 6.658 1.00 0.00 C ATOM 552 O GLU A 38 -5.969 -15.278 6.129 1.00 0.00 O ATOM 553 CB GLU A 38 -6.861 -12.527 4.939 1.00 0.00 C ATOM 554 CG GLU A 38 -8.264 -11.974 5.131 1.00 0.00 C ATOM 555 CD GLU A 38 -8.869 -11.460 3.839 1.00 0.00 C ATOM 556 OE1 GLU A 38 -8.105 -10.975 2.978 1.00 0.00 O ATOM 557 OE2 GLU A 38 -10.106 -11.541 3.690 1.00 0.00 O ATOM 0 H GLU A 38 -4.236 -13.557 5.751 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.499 -12.207 7.032 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.260 -11.792 4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.913 -13.415 4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.905 -12.754 5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.235 -11.166 5.862 1.00 0.00 H new ATOM 564 N LYS A 39 -7.444 -14.436 7.603 1.00 0.00 N ATOM 565 CA LYS A 39 -7.878 -15.742 8.083 1.00 0.00 C ATOM 566 C LYS A 39 -8.439 -16.583 6.940 1.00 0.00 C ATOM 567 O LYS A 39 -9.472 -16.249 6.360 1.00 0.00 O ATOM 568 CB LYS A 39 -8.936 -15.580 9.177 1.00 0.00 C ATOM 569 CG LYS A 39 -10.139 -14.760 8.745 1.00 0.00 C ATOM 570 CD LYS A 39 -10.979 -14.332 9.936 1.00 0.00 C ATOM 571 CE LYS A 39 -12.168 -13.487 9.504 1.00 0.00 C ATOM 572 NZ LYS A 39 -13.201 -14.300 8.804 1.00 0.00 N ATOM 0 H LYS A 39 -7.909 -13.647 8.052 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.011 -16.256 8.497 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.274 -16.567 9.492 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.478 -15.107 10.046 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.802 -13.878 8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.751 -15.344 8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.333 -15.214 10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.362 -13.765 10.633 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.612 -13.011 10.378 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.826 -12.689 8.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.024 -13.703 8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.804 -14.679 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.497 -15.087 9.416 1.00 0.00 H new ATOM 586 N SER A 40 -7.752 -17.676 6.623 1.00 0.00 N ATOM 587 CA SER A 40 -8.180 -18.563 5.548 1.00 0.00 C ATOM 588 C SER A 40 -8.305 -19.999 6.047 1.00 0.00 C ATOM 589 O SER A 40 -7.403 -20.521 6.703 1.00 0.00 O ATOM 590 CB SER A 40 -7.192 -18.500 4.382 1.00 0.00 C ATOM 591 OG SER A 40 -7.804 -18.908 3.172 1.00 0.00 O ATOM 0 H SER A 40 -6.897 -17.968 7.096 1.00 0.00 H new ATOM 0 HA SER A 40 -9.159 -18.230 5.203 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.813 -17.483 4.277 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.335 -19.139 4.593 1.00 0.00 H new ATOM 0 HG SER A 40 -7.152 -18.857 2.442 1.00 0.00 H new ATOM 597 N SER A 41 -9.429 -20.633 5.730 1.00 0.00 N ATOM 598 CA SER A 41 -9.676 -22.008 6.149 1.00 0.00 C ATOM 599 C SER A 41 -8.398 -22.839 6.065 1.00 0.00 C ATOM 600 O SER A 41 -7.663 -22.769 5.081 1.00 0.00 O ATOM 601 CB SER A 41 -10.766 -22.640 5.281 1.00 0.00 C ATOM 602 OG SER A 41 -10.398 -22.632 3.913 1.00 0.00 O ATOM 0 H SER A 41 -10.183 -20.217 5.184 1.00 0.00 H new ATOM 0 HA SER A 41 -10.011 -21.991 7.186 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.946 -23.665 5.606 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.701 -22.095 5.412 1.00 0.00 H new ATOM 0 HG SER A 41 -9.439 -22.815 3.831 1.00 0.00 H new ATOM 608 N GLY A 42 -8.141 -23.625 7.106 1.00 0.00 N ATOM 609 CA GLY A 42 -6.953 -24.457 7.131 1.00 0.00 C ATOM 610 C GLY A 42 -6.036 -24.124 8.291 1.00 0.00 C ATOM 611 O GLY A 42 -5.687 -22.966 8.522 1.00 0.00 O ATOM 0 H GLY A 42 -8.734 -23.700 7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.248 -25.504 7.194 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.408 -24.335 6.195 1.00 0.00 H new ATOM 615 N PRO A 43 -5.632 -25.156 9.047 1.00 0.00 N ATOM 616 CA PRO A 43 -4.746 -24.992 10.203 1.00 0.00 C ATOM 617 C PRO A 43 -3.327 -24.608 9.796 1.00 0.00 C ATOM 618 O PRO A 43 -2.694 -25.293 8.993 1.00 0.00 O ATOM 619 CB PRO A 43 -4.758 -26.375 10.858 1.00 0.00 C ATOM 620 CG PRO A 43 -5.089 -27.316 9.752 1.00 0.00 C ATOM 621 CD PRO A 43 -6.009 -26.563 8.830 1.00 0.00 C ATOM 0 HA PRO A 43 -5.080 -24.190 10.862 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.791 -26.611 11.302 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.497 -26.428 11.657 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.188 -27.636 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.571 -28.215 10.136 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.869 -26.861 7.791 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.056 -26.741 9.074 1.00 0.00 H new ATOM 629 N SER A 44 -2.834 -23.507 10.355 1.00 0.00 N ATOM 630 CA SER A 44 -1.491 -23.030 10.047 1.00 0.00 C ATOM 631 C SER A 44 -0.458 -23.693 10.954 1.00 0.00 C ATOM 632 O SER A 44 0.434 -23.031 11.484 1.00 0.00 O ATOM 633 CB SER A 44 -1.420 -21.509 10.201 1.00 0.00 C ATOM 634 OG SER A 44 -1.821 -20.857 9.008 1.00 0.00 O ATOM 0 H SER A 44 -3.344 -22.929 11.023 1.00 0.00 H new ATOM 0 HA SER A 44 -1.265 -23.295 9.014 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.060 -21.193 11.025 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.403 -21.213 10.457 1.00 0.00 H new ATOM 0 HG SER A 44 -1.769 -19.886 9.132 1.00 0.00 H new ATOM 640 N SER A 45 -0.586 -25.004 11.126 1.00 0.00 N ATOM 641 CA SER A 45 0.333 -25.758 11.971 1.00 0.00 C ATOM 642 C SER A 45 0.354 -25.194 13.389 1.00 0.00 C ATOM 643 O SER A 45 1.404 -25.125 14.026 1.00 0.00 O ATOM 644 CB SER A 45 1.743 -25.730 11.378 1.00 0.00 C ATOM 645 OG SER A 45 2.577 -26.691 12.002 1.00 0.00 O ATOM 0 H SER A 45 -1.317 -25.567 10.691 1.00 0.00 H new ATOM 0 HA SER A 45 -0.015 -26.790 12.014 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.695 -25.926 10.307 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.173 -24.736 11.501 1.00 0.00 H new ATOM 0 HG SER A 45 2.541 -26.573 12.974 1.00 0.00 H new ATOM 651 N GLY A 46 -0.815 -24.790 13.876 1.00 0.00 N ATOM 652 CA GLY A 46 -0.910 -24.237 15.214 1.00 0.00 C ATOM 653 C GLY A 46 -0.827 -22.724 15.223 1.00 0.00 C ATOM 654 O GLY A 46 -0.192 -22.153 14.338 1.00 0.00 O ATOM 0 H GLY A 46 -1.698 -24.836 13.368 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.851 -24.549 15.667 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.109 -24.645 15.830 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -3.925 0.376 6.385 1.00 0.00 ZN