USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 24 GLN : amide:sc= -1.5! C(o=-3.7!,f=-6.6!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -2.2! C(o=-3.7!,f=-7.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0333) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.764 X(o=-0.76,f=-1.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot -72:sc= 0.213 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.222 -20.340 -8.077 1.00 0.00 N ATOM 2 CA GLY A 1 -6.388 -18.912 -7.879 1.00 0.00 C ATOM 3 C GLY A 1 -6.980 -18.579 -6.524 1.00 0.00 C ATOM 4 O GLY A 1 -7.964 -17.845 -6.432 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.814 -20.515 -9.018 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.585 -20.720 -7.348 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.147 -20.810 -8.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.421 -18.420 -7.980 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.033 -18.512 -8.662 1.00 0.00 H new ATOM 8 N SER A 2 -6.380 -19.121 -5.469 1.00 0.00 N ATOM 9 CA SER A 2 -6.858 -18.881 -4.112 1.00 0.00 C ATOM 10 C SER A 2 -6.426 -17.504 -3.619 1.00 0.00 C ATOM 11 O SER A 2 -5.298 -17.071 -3.859 1.00 0.00 O ATOM 12 CB SER A 2 -6.331 -19.962 -3.166 1.00 0.00 C ATOM 13 OG SER A 2 -4.923 -20.085 -3.265 1.00 0.00 O ATOM 0 H SER A 2 -5.563 -19.729 -5.527 1.00 0.00 H new ATOM 0 HA SER A 2 -7.947 -18.917 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.606 -19.717 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.800 -20.917 -3.403 1.00 0.00 H new ATOM 0 HG SER A 2 -4.611 -20.781 -2.649 1.00 0.00 H new ATOM 19 N SER A 3 -7.331 -16.819 -2.928 1.00 0.00 N ATOM 20 CA SER A 3 -7.047 -15.488 -2.404 1.00 0.00 C ATOM 21 C SER A 3 -5.846 -15.520 -1.464 1.00 0.00 C ATOM 22 O SER A 3 -4.830 -14.872 -1.715 1.00 0.00 O ATOM 23 CB SER A 3 -8.269 -14.934 -1.669 1.00 0.00 C ATOM 24 OG SER A 3 -7.936 -13.773 -0.929 1.00 0.00 O ATOM 0 H SER A 3 -8.268 -17.164 -2.718 1.00 0.00 H new ATOM 0 HA SER A 3 -6.812 -14.836 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.054 -14.698 -2.388 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.669 -15.694 -0.998 1.00 0.00 H new ATOM 0 HG SER A 3 -8.734 -13.438 -0.470 1.00 0.00 H new ATOM 30 N GLY A 4 -5.970 -16.279 -0.380 1.00 0.00 N ATOM 31 CA GLY A 4 -4.888 -16.382 0.582 1.00 0.00 C ATOM 32 C GLY A 4 -4.628 -15.074 1.303 1.00 0.00 C ATOM 33 O GLY A 4 -4.144 -14.113 0.706 1.00 0.00 O ATOM 0 H GLY A 4 -6.801 -16.825 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.127 -17.155 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.979 -16.698 0.070 1.00 0.00 H new ATOM 37 N SER A 5 -4.951 -15.037 2.592 1.00 0.00 N ATOM 38 CA SER A 5 -4.755 -13.835 3.395 1.00 0.00 C ATOM 39 C SER A 5 -4.877 -14.150 4.883 1.00 0.00 C ATOM 40 O SER A 5 -5.636 -15.033 5.281 1.00 0.00 O ATOM 41 CB SER A 5 -5.773 -12.762 3.004 1.00 0.00 C ATOM 42 OG SER A 5 -5.694 -11.644 3.871 1.00 0.00 O ATOM 0 H SER A 5 -5.349 -15.825 3.103 1.00 0.00 H new ATOM 0 HA SER A 5 -3.750 -13.459 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.594 -12.443 1.977 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.779 -13.181 3.037 1.00 0.00 H new ATOM 0 HG SER A 5 -6.353 -10.972 3.599 1.00 0.00 H new ATOM 48 N SER A 6 -4.123 -13.420 5.699 1.00 0.00 N ATOM 49 CA SER A 6 -4.143 -13.623 7.143 1.00 0.00 C ATOM 50 C SER A 6 -5.163 -12.702 7.807 1.00 0.00 C ATOM 51 O SER A 6 -4.815 -11.637 8.316 1.00 0.00 O ATOM 52 CB SER A 6 -2.754 -13.375 7.734 1.00 0.00 C ATOM 53 OG SER A 6 -2.648 -13.923 9.036 1.00 0.00 O ATOM 0 H SER A 6 -3.491 -12.683 5.385 1.00 0.00 H new ATOM 0 HA SER A 6 -4.432 -14.656 7.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.996 -13.817 7.087 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.557 -12.304 7.770 1.00 0.00 H new ATOM 0 HG SER A 6 -1.751 -13.752 9.391 1.00 0.00 H new ATOM 59 N GLY A 7 -6.424 -13.122 7.798 1.00 0.00 N ATOM 60 CA GLY A 7 -7.476 -12.324 8.401 1.00 0.00 C ATOM 61 C GLY A 7 -8.493 -11.842 7.386 1.00 0.00 C ATOM 62 O GLY A 7 -8.194 -11.743 6.196 1.00 0.00 O ATOM 0 H GLY A 7 -6.736 -14.000 7.384 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.982 -12.914 9.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.033 -11.464 8.903 1.00 0.00 H new ATOM 66 N SER A 8 -9.700 -11.542 7.856 1.00 0.00 N ATOM 67 CA SER A 8 -10.767 -11.074 6.979 1.00 0.00 C ATOM 68 C SER A 8 -11.007 -9.579 7.168 1.00 0.00 C ATOM 69 O SER A 8 -11.804 -9.168 8.011 1.00 0.00 O ATOM 70 CB SER A 8 -12.057 -11.848 7.253 1.00 0.00 C ATOM 71 OG SER A 8 -11.838 -13.246 7.182 1.00 0.00 O ATOM 0 H SER A 8 -9.963 -11.615 8.839 1.00 0.00 H new ATOM 0 HA SER A 8 -10.460 -11.248 5.948 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.439 -11.586 8.240 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.819 -11.559 6.529 1.00 0.00 H new ATOM 0 HG SER A 8 -12.678 -13.718 7.363 1.00 0.00 H new ATOM 77 N GLY A 9 -10.312 -8.769 6.375 1.00 0.00 N ATOM 78 CA GLY A 9 -10.463 -7.329 6.470 1.00 0.00 C ATOM 79 C GLY A 9 -9.522 -6.585 5.543 1.00 0.00 C ATOM 80 O GLY A 9 -8.343 -6.414 5.851 1.00 0.00 O ATOM 0 H GLY A 9 -9.647 -9.085 5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.492 -7.058 6.232 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.280 -7.015 7.497 1.00 0.00 H new ATOM 84 N GLU A 10 -10.044 -6.143 4.402 1.00 0.00 N ATOM 85 CA GLU A 10 -9.241 -5.416 3.427 1.00 0.00 C ATOM 86 C GLU A 10 -9.763 -3.994 3.243 1.00 0.00 C ATOM 87 O GLU A 10 -10.811 -3.779 2.634 1.00 0.00 O ATOM 88 CB GLU A 10 -9.243 -6.149 2.083 1.00 0.00 C ATOM 89 CG GLU A 10 -8.144 -7.190 1.956 1.00 0.00 C ATOM 90 CD GLU A 10 -8.283 -8.036 0.706 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.273 -8.790 0.606 1.00 0.00 O ATOM 92 OE2 GLU A 10 -7.401 -7.943 -0.174 1.00 0.00 O ATOM 0 H GLU A 10 -11.018 -6.276 4.131 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.219 -5.364 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.209 -6.634 1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.135 -5.419 1.281 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.175 -6.691 1.946 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.160 -7.838 2.832 1.00 0.00 H new ATOM 99 N LYS A 11 -9.025 -3.026 3.775 1.00 0.00 N ATOM 100 CA LYS A 11 -9.410 -1.624 3.671 1.00 0.00 C ATOM 101 C LYS A 11 -8.974 -1.037 2.333 1.00 0.00 C ATOM 102 O LYS A 11 -7.997 -1.476 1.724 1.00 0.00 O ATOM 103 CB LYS A 11 -8.796 -0.818 4.818 1.00 0.00 C ATOM 104 CG LYS A 11 -9.677 -0.750 6.053 1.00 0.00 C ATOM 105 CD LYS A 11 -9.389 -1.896 7.008 1.00 0.00 C ATOM 106 CE LYS A 11 -10.256 -3.108 6.702 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.385 -4.009 7.880 1.00 0.00 N ATOM 0 H LYS A 11 -8.156 -3.187 4.283 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.497 -1.567 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.838 -1.261 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.592 0.195 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.516 0.199 6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.725 -0.778 5.755 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.337 -2.173 6.939 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.566 -1.570 8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.246 -2.777 6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.826 -3.661 5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.983 -4.823 7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.443 -4.346 8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.819 -3.489 8.669 1.00 0.00 H new ATOM 121 N PRO A 12 -9.711 -0.020 1.862 1.00 0.00 N ATOM 122 CA PRO A 12 -9.417 0.649 0.592 1.00 0.00 C ATOM 123 C PRO A 12 -8.139 1.477 0.655 1.00 0.00 C ATOM 124 O PRO A 12 -7.376 1.535 -0.310 1.00 0.00 O ATOM 125 CB PRO A 12 -10.632 1.556 0.380 1.00 0.00 C ATOM 126 CG PRO A 12 -11.161 1.807 1.749 1.00 0.00 C ATOM 127 CD PRO A 12 -10.889 0.554 2.535 1.00 0.00 C ATOM 0 HA PRO A 12 -9.253 -0.064 -0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.350 2.487 -0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.379 1.075 -0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.671 2.667 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.228 2.026 1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.686 0.773 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.739 -0.129 2.510 1.00 0.00 H new ATOM 135 N PHE A 13 -7.910 2.117 1.797 1.00 0.00 N ATOM 136 CA PHE A 13 -6.723 2.943 1.986 1.00 0.00 C ATOM 137 C PHE A 13 -5.527 2.090 2.401 1.00 0.00 C ATOM 138 O PHE A 13 -5.423 1.669 3.553 1.00 0.00 O ATOM 139 CB PHE A 13 -6.987 4.019 3.042 1.00 0.00 C ATOM 140 CG PHE A 13 -8.289 4.743 2.847 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.436 5.668 1.826 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.364 4.498 3.685 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.633 6.336 1.644 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.564 5.162 3.507 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.697 6.083 2.487 1.00 0.00 C ATOM 0 H PHE A 13 -8.531 2.080 2.606 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.491 3.425 1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.982 3.557 4.029 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.172 4.742 3.024 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.606 5.870 1.165 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.264 3.781 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.736 7.054 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.396 4.960 4.165 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.632 6.605 2.349 1.00 0.00 H new ATOM 155 N GLN A 14 -4.629 1.840 1.454 1.00 0.00 N ATOM 156 CA GLN A 14 -3.442 1.037 1.721 1.00 0.00 C ATOM 157 C GLN A 14 -2.172 1.823 1.411 1.00 0.00 C ATOM 158 O GLN A 14 -2.132 2.611 0.466 1.00 0.00 O ATOM 159 CB GLN A 14 -3.474 -0.249 0.893 1.00 0.00 C ATOM 160 CG GLN A 14 -4.539 -1.236 1.343 1.00 0.00 C ATOM 161 CD GLN A 14 -4.335 -2.621 0.761 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.078 -3.051 -0.122 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.325 -3.327 1.253 1.00 0.00 N ATOM 0 H GLN A 14 -4.701 2.182 0.496 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.439 0.780 2.780 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.646 0.006 -0.153 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.498 -0.731 0.947 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.534 -1.299 2.431 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.521 -0.864 1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.735 -2.931 1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.139 -4.266 0.900 1.00 0.00 H new ATOM 172 N CYS A 15 -1.136 1.604 2.214 1.00 0.00 N ATOM 173 CA CYS A 15 0.135 2.292 2.028 1.00 0.00 C ATOM 174 C CYS A 15 0.825 1.823 0.750 1.00 0.00 C ATOM 175 O CYS A 15 0.393 0.860 0.118 1.00 0.00 O ATOM 176 CB CYS A 15 1.050 2.053 3.232 1.00 0.00 C ATOM 177 SG CYS A 15 2.309 3.347 3.477 1.00 0.00 S ATOM 0 H CYS A 15 -1.152 0.955 3.000 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.068 3.359 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.438 1.981 4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.551 1.092 3.110 1.00 0.00 H new ATOM 182 N GLU A 16 1.900 2.511 0.378 1.00 0.00 N ATOM 183 CA GLU A 16 2.649 2.164 -0.824 1.00 0.00 C ATOM 184 C GLU A 16 4.052 1.680 -0.470 1.00 0.00 C ATOM 185 O GLU A 16 4.683 0.957 -1.241 1.00 0.00 O ATOM 186 CB GLU A 16 2.736 3.370 -1.763 1.00 0.00 C ATOM 187 CG GLU A 16 1.590 3.450 -2.757 1.00 0.00 C ATOM 188 CD GLU A 16 1.395 2.159 -3.529 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.395 1.626 -4.053 1.00 0.00 O ATOM 190 OE2 GLU A 16 0.243 1.683 -3.608 1.00 0.00 O ATOM 0 H GLU A 16 2.271 3.311 0.891 1.00 0.00 H new ATOM 0 HA GLU A 16 2.121 1.355 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.754 4.283 -1.168 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.678 3.327 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.670 3.694 -2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.778 4.263 -3.458 1.00 0.00 H new ATOM 197 N GLU A 17 4.534 2.084 0.701 1.00 0.00 N ATOM 198 CA GLU A 17 5.863 1.692 1.156 1.00 0.00 C ATOM 199 C GLU A 17 5.787 0.469 2.066 1.00 0.00 C ATOM 200 O GLU A 17 6.742 -0.301 2.170 1.00 0.00 O ATOM 201 CB GLU A 17 6.535 2.851 1.895 1.00 0.00 C ATOM 202 CG GLU A 17 6.838 4.046 1.007 1.00 0.00 C ATOM 203 CD GLU A 17 7.718 3.686 -0.175 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.725 2.976 0.031 1.00 0.00 O ATOM 205 OE2 GLU A 17 7.400 4.114 -1.304 1.00 0.00 O ATOM 0 H GLU A 17 4.025 2.682 1.351 1.00 0.00 H new ATOM 0 HA GLU A 17 6.459 1.435 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.890 3.171 2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.464 2.496 2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.902 4.470 0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.329 4.819 1.599 1.00 0.00 H new ATOM 212 N CYS A 18 4.646 0.298 2.724 1.00 0.00 N ATOM 213 CA CYS A 18 4.444 -0.829 3.626 1.00 0.00 C ATOM 214 C CYS A 18 3.085 -1.480 3.388 1.00 0.00 C ATOM 215 O CYS A 18 2.720 -2.445 4.059 1.00 0.00 O ATOM 216 CB CYS A 18 4.554 -0.370 5.082 1.00 0.00 C ATOM 217 SG CYS A 18 3.157 0.655 5.646 1.00 0.00 S ATOM 0 H CYS A 18 3.846 0.926 2.649 1.00 0.00 H new ATOM 0 HA CYS A 18 5.221 -1.567 3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.629 -1.248 5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.478 0.195 5.205 1.00 0.00 H new ATOM 222 N GLY A 19 2.338 -0.945 2.426 1.00 0.00 N ATOM 223 CA GLY A 19 1.028 -1.486 2.116 1.00 0.00 C ATOM 224 C GLY A 19 0.306 -1.998 3.347 1.00 0.00 C ATOM 225 O GLY A 19 0.238 -3.205 3.579 1.00 0.00 O ATOM 0 H GLY A 19 2.617 -0.146 1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.424 -0.715 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.135 -2.298 1.397 1.00 0.00 H new ATOM 229 N LYS A 20 -0.234 -1.078 4.139 1.00 0.00 N ATOM 230 CA LYS A 20 -0.955 -1.442 5.353 1.00 0.00 C ATOM 231 C LYS A 20 -2.458 -1.260 5.169 1.00 0.00 C ATOM 232 O LYS A 20 -2.923 -0.921 4.080 1.00 0.00 O ATOM 233 CB LYS A 20 -0.469 -0.596 6.532 1.00 0.00 C ATOM 234 CG LYS A 20 0.651 -1.245 7.326 1.00 0.00 C ATOM 235 CD LYS A 20 0.692 -0.731 8.755 1.00 0.00 C ATOM 236 CE LYS A 20 1.830 -1.363 9.543 1.00 0.00 C ATOM 237 NZ LYS A 20 3.158 -0.851 9.106 1.00 0.00 N ATOM 0 H LYS A 20 -0.186 -0.075 3.962 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.757 -2.493 5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.126 0.369 6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.309 -0.400 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.515 -2.326 7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.606 -1.046 6.839 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.810 0.353 8.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.256 -0.946 9.247 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.694 -1.159 10.605 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.800 -2.446 9.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.900 -1.241 9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.336 -1.141 8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.167 0.187 9.167 1.00 0.00 H new ATOM 251 N ARG A 21 -3.213 -1.486 6.239 1.00 0.00 N ATOM 252 CA ARG A 21 -4.663 -1.346 6.195 1.00 0.00 C ATOM 253 C ARG A 21 -5.135 -0.260 7.158 1.00 0.00 C ATOM 254 O ARG A 21 -4.653 -0.165 8.287 1.00 0.00 O ATOM 255 CB ARG A 21 -5.336 -2.676 6.540 1.00 0.00 C ATOM 256 CG ARG A 21 -5.234 -3.715 5.435 1.00 0.00 C ATOM 257 CD ARG A 21 -5.269 -5.128 5.995 1.00 0.00 C ATOM 258 NE ARG A 21 -4.135 -5.397 6.875 1.00 0.00 N ATOM 259 CZ ARG A 21 -3.803 -6.612 7.296 1.00 0.00 C ATOM 260 NH1 ARG A 21 -4.514 -7.665 6.919 1.00 0.00 N ATOM 261 NH2 ARG A 21 -2.757 -6.776 8.096 1.00 0.00 N ATOM 0 H ARG A 21 -2.844 -1.767 7.147 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.944 -1.056 5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.884 -3.077 7.447 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.388 -2.495 6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.055 -3.581 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.309 -3.566 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.198 -5.277 6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.267 -5.844 5.173 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.567 -4.608 7.183 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.319 -7.543 6.304 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.257 -8.597 7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.207 -5.968 8.388 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.503 -7.710 8.419 1.00 0.00 H new ATOM 275 N PHE A 22 -6.079 0.557 6.703 1.00 0.00 N ATOM 276 CA PHE A 22 -6.615 1.637 7.524 1.00 0.00 C ATOM 277 C PHE A 22 -8.052 1.960 7.126 1.00 0.00 C ATOM 278 O PHE A 22 -8.392 1.980 5.942 1.00 0.00 O ATOM 279 CB PHE A 22 -5.743 2.887 7.391 1.00 0.00 C ATOM 280 CG PHE A 22 -4.276 2.616 7.565 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.490 2.261 6.480 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.683 2.717 8.813 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.140 2.011 6.638 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.333 2.468 8.977 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.561 2.116 7.887 1.00 0.00 C ATOM 0 H PHE A 22 -6.489 0.492 5.771 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.610 1.308 8.563 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.908 3.333 6.410 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.059 3.621 8.132 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.937 2.179 5.500 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.282 2.993 9.668 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.538 1.734 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.883 2.549 9.955 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.506 1.923 8.012 1.00 0.00 H new ATOM 295 N THR A 23 -8.893 2.214 8.124 1.00 0.00 N ATOM 296 CA THR A 23 -10.294 2.535 7.880 1.00 0.00 C ATOM 297 C THR A 23 -10.534 4.038 7.953 1.00 0.00 C ATOM 298 O THR A 23 -11.590 4.486 8.400 1.00 0.00 O ATOM 299 CB THR A 23 -11.217 1.829 8.891 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.682 0.545 9.229 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.619 1.667 8.324 1.00 0.00 C ATOM 0 H THR A 23 -8.628 2.204 9.109 1.00 0.00 H new ATOM 0 HA THR A 23 -10.529 2.181 6.876 1.00 0.00 H new ATOM 0 HB THR A 23 -11.275 2.446 9.788 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.274 0.103 9.873 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.252 1.166 9.056 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.035 2.648 8.096 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.576 1.070 7.413 1.00 0.00 H new ATOM 309 N GLN A 24 -9.549 4.813 7.509 1.00 0.00 N ATOM 310 CA GLN A 24 -9.655 6.267 7.525 1.00 0.00 C ATOM 311 C GLN A 24 -8.604 6.899 6.618 1.00 0.00 C ATOM 312 O GLN A 24 -7.415 6.893 6.932 1.00 0.00 O ATOM 313 CB GLN A 24 -9.498 6.795 8.952 1.00 0.00 C ATOM 314 CG GLN A 24 -10.811 6.887 9.714 1.00 0.00 C ATOM 315 CD GLN A 24 -10.806 7.990 10.754 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.281 7.818 11.855 1.00 0.00 O ATOM 317 NE2 GLN A 24 -11.391 9.131 10.410 1.00 0.00 N ATOM 0 H GLN A 24 -8.669 4.458 7.134 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.642 6.539 7.151 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.815 6.144 9.498 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.038 7.782 8.917 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.624 7.061 9.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.011 5.933 10.202 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.813 9.229 9.487 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.418 9.909 11.069 1.00 0.00 H new ATOM 326 N ASN A 25 -9.053 7.444 5.492 1.00 0.00 N ATOM 327 CA ASN A 25 -8.150 8.079 4.538 1.00 0.00 C ATOM 328 C ASN A 25 -7.110 8.931 5.259 1.00 0.00 C ATOM 329 O ASN A 25 -5.929 8.914 4.910 1.00 0.00 O ATOM 330 CB ASN A 25 -8.941 8.944 3.555 1.00 0.00 C ATOM 331 CG ASN A 25 -9.179 10.347 4.079 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.008 10.559 4.964 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.449 11.314 3.534 1.00 0.00 N ATOM 0 H ASN A 25 -10.035 7.459 5.218 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.632 7.294 3.987 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.402 8.999 2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.900 8.469 3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.564 12.278 3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.773 11.092 2.803 1.00 0.00 H new ATOM 340 N SER A 26 -7.556 9.675 6.266 1.00 0.00 N ATOM 341 CA SER A 26 -6.665 10.536 7.034 1.00 0.00 C ATOM 342 C SER A 26 -5.555 9.721 7.691 1.00 0.00 C ATOM 343 O SER A 26 -4.374 10.049 7.572 1.00 0.00 O ATOM 344 CB SER A 26 -7.452 11.299 8.101 1.00 0.00 C ATOM 345 OG SER A 26 -8.120 12.417 7.540 1.00 0.00 O ATOM 0 H SER A 26 -8.530 9.699 6.569 1.00 0.00 H new ATOM 0 HA SER A 26 -6.211 11.251 6.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.179 10.633 8.567 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.775 11.633 8.888 1.00 0.00 H new ATOM 0 HG SER A 26 -8.617 12.887 8.242 1.00 0.00 H new ATOM 351 N HIS A 27 -5.943 8.656 8.386 1.00 0.00 N ATOM 352 CA HIS A 27 -4.982 7.793 9.063 1.00 0.00 C ATOM 353 C HIS A 27 -3.836 7.419 8.128 1.00 0.00 C ATOM 354 O HIS A 27 -2.676 7.374 8.539 1.00 0.00 O ATOM 355 CB HIS A 27 -5.673 6.528 9.573 1.00 0.00 C ATOM 356 CG HIS A 27 -6.489 6.748 10.809 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.470 5.889 11.888 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.352 7.739 11.135 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.286 6.341 12.823 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.833 7.463 12.391 1.00 0.00 N ATOM 0 H HIS A 27 -6.916 8.370 8.495 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.572 8.341 9.911 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.318 6.134 8.787 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.918 5.768 9.776 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.613 8.588 10.521 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.474 5.873 13.778 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.504 8.032 12.907 1.00 0.00 H new ATOM 368 N LEU A 28 -4.168 7.150 6.870 1.00 0.00 N ATOM 369 CA LEU A 28 -3.167 6.779 5.877 1.00 0.00 C ATOM 370 C LEU A 28 -2.229 7.947 5.586 1.00 0.00 C ATOM 371 O LEU A 28 -1.014 7.838 5.755 1.00 0.00 O ATOM 372 CB LEU A 28 -3.846 6.322 4.585 1.00 0.00 C ATOM 373 CG LEU A 28 -2.979 6.345 3.326 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.848 5.334 3.438 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.824 6.067 2.091 1.00 0.00 C ATOM 0 H LEU A 28 -5.123 7.182 6.514 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.578 5.956 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.213 5.306 4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.717 6.954 4.413 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.542 7.339 3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.242 5.365 2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.226 5.577 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.264 4.334 3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.190 6.087 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.289 5.086 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.598 6.829 2.001 1.00 0.00 H new ATOM 387 N HIS A 29 -2.802 9.064 5.149 1.00 0.00 N ATOM 388 CA HIS A 29 -2.018 10.254 4.838 1.00 0.00 C ATOM 389 C HIS A 29 -1.059 10.586 5.977 1.00 0.00 C ATOM 390 O HIS A 29 0.133 10.798 5.756 1.00 0.00 O ATOM 391 CB HIS A 29 -2.940 11.443 4.569 1.00 0.00 C ATOM 392 CG HIS A 29 -3.445 11.503 3.160 1.00 0.00 C ATOM 393 ND1 HIS A 29 -2.838 12.254 2.175 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.504 10.899 2.572 1.00 0.00 C ATOM 395 CE1 HIS A 29 -3.503 12.111 1.043 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.518 11.293 1.256 1.00 0.00 N ATOM 0 H HIS A 29 -3.806 9.170 5.002 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.433 10.049 3.942 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.790 11.394 5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.405 12.365 4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.207 10.232 3.049 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.258 12.583 0.103 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.201 11.001 0.557 1.00 0.00 H new ATOM 404 N SER A 30 -1.588 10.629 7.195 1.00 0.00 N ATOM 405 CA SER A 30 -0.780 10.940 8.369 1.00 0.00 C ATOM 406 C SER A 30 0.142 9.776 8.718 1.00 0.00 C ATOM 407 O SER A 30 1.115 9.938 9.455 1.00 0.00 O ATOM 408 CB SER A 30 -1.680 11.269 9.562 1.00 0.00 C ATOM 409 OG SER A 30 -2.422 10.132 9.969 1.00 0.00 O ATOM 0 H SER A 30 -2.572 10.453 7.395 1.00 0.00 H new ATOM 0 HA SER A 30 -0.166 11.810 8.136 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.072 11.627 10.393 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.362 12.076 9.295 1.00 0.00 H new ATOM 0 HG SER A 30 -3.119 9.942 9.307 1.00 0.00 H new ATOM 415 N HIS A 31 -0.172 8.600 8.183 1.00 0.00 N ATOM 416 CA HIS A 31 0.628 7.407 8.437 1.00 0.00 C ATOM 417 C HIS A 31 1.808 7.328 7.473 1.00 0.00 C ATOM 418 O HIS A 31 2.812 6.678 7.760 1.00 0.00 O ATOM 419 CB HIS A 31 -0.236 6.152 8.307 1.00 0.00 C ATOM 420 CG HIS A 31 0.534 4.935 7.893 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.006 4.001 8.791 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.911 4.502 6.668 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.642 3.047 8.136 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.599 3.326 6.846 1.00 0.00 N ATOM 0 H HIS A 31 -0.974 8.448 7.571 1.00 0.00 H new ATOM 0 HA HIS A 31 1.016 7.469 9.454 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.724 5.956 9.262 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.025 6.338 7.578 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.883 4.041 9.803 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.709 4.990 5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.117 2.185 8.580 1.00 0.00 H new ATOM 432 N GLN A 32 1.677 7.994 6.330 1.00 0.00 N ATOM 433 CA GLN A 32 2.733 7.998 5.324 1.00 0.00 C ATOM 434 C GLN A 32 4.005 8.635 5.872 1.00 0.00 C ATOM 435 O GLN A 32 5.110 8.316 5.431 1.00 0.00 O ATOM 436 CB GLN A 32 2.271 8.747 4.073 1.00 0.00 C ATOM 437 CG GLN A 32 1.379 7.920 3.162 1.00 0.00 C ATOM 438 CD GLN A 32 0.794 8.732 2.023 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.185 9.877 1.797 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.149 8.141 1.298 1.00 0.00 N ATOM 0 H GLN A 32 0.851 8.537 6.078 1.00 0.00 H new ATOM 0 HA GLN A 32 2.952 6.964 5.060 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.733 9.645 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.146 9.073 3.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.954 7.090 2.753 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.568 7.488 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.443 7.190 1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.579 8.638 0.518 1.00 0.00 H new ATOM 449 N ARG A 33 3.843 9.536 6.835 1.00 0.00 N ATOM 450 CA ARG A 33 4.978 10.219 7.442 1.00 0.00 C ATOM 451 C ARG A 33 5.848 9.238 8.224 1.00 0.00 C ATOM 452 O ARG A 33 7.017 9.510 8.498 1.00 0.00 O ATOM 453 CB ARG A 33 4.494 11.337 8.367 1.00 0.00 C ATOM 454 CG ARG A 33 3.772 12.459 7.640 1.00 0.00 C ATOM 455 CD ARG A 33 3.676 13.709 8.500 1.00 0.00 C ATOM 456 NE ARG A 33 2.776 14.704 7.922 1.00 0.00 N ATOM 457 CZ ARG A 33 2.293 15.740 8.599 1.00 0.00 C ATOM 458 NH1 ARG A 33 2.622 15.916 9.871 1.00 0.00 N ATOM 459 NH2 ARG A 33 1.479 16.602 8.003 1.00 0.00 N ATOM 0 H ARG A 33 2.936 9.810 7.212 1.00 0.00 H new ATOM 0 HA ARG A 33 5.578 10.653 6.642 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.826 10.913 9.117 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.350 11.752 8.900 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.299 12.692 6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.771 12.129 7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.325 13.438 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.668 14.144 8.619 1.00 0.00 H new ATOM 0 HE ARG A 33 2.503 14.597 6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.247 15.255 10.332 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.250 16.712 10.389 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.224 16.469 7.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.109 17.397 8.523 1.00 0.00 H new ATOM 473 N VAL A 34 5.268 8.096 8.581 1.00 0.00 N ATOM 474 CA VAL A 34 5.990 7.075 9.331 1.00 0.00 C ATOM 475 C VAL A 34 7.258 6.650 8.600 1.00 0.00 C ATOM 476 O VAL A 34 8.193 6.127 9.208 1.00 0.00 O ATOM 477 CB VAL A 34 5.111 5.833 9.576 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.146 4.908 8.370 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.561 5.103 10.833 1.00 0.00 C ATOM 0 H VAL A 34 4.301 7.855 8.363 1.00 0.00 H new ATOM 0 HA VAL A 34 6.258 7.517 10.291 1.00 0.00 H new ATOM 0 HB VAL A 34 4.081 6.160 9.722 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.520 4.037 8.561 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.772 5.438 7.494 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.171 4.585 8.189 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.930 4.229 10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.598 4.786 10.718 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.478 5.770 11.691 1.00 0.00 H new ATOM 489 N HIS A 35 7.285 6.877 7.291 1.00 0.00 N ATOM 490 CA HIS A 35 8.440 6.519 6.476 1.00 0.00 C ATOM 491 C HIS A 35 9.206 7.764 6.042 1.00 0.00 C ATOM 492 O HIS A 35 9.970 7.732 5.076 1.00 0.00 O ATOM 493 CB HIS A 35 7.997 5.724 5.247 1.00 0.00 C ATOM 494 CG HIS A 35 6.887 4.758 5.526 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.081 3.556 6.175 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.565 4.822 5.243 1.00 0.00 C ATOM 497 CE1 HIS A 35 5.927 2.922 6.276 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.990 3.669 5.719 1.00 0.00 N ATOM 0 H HIS A 35 6.520 7.307 6.772 1.00 0.00 H new ATOM 0 HA HIS A 35 9.102 5.899 7.081 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.676 6.419 4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.852 5.177 4.851 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.976 3.211 6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.057 5.629 4.737 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.775 1.957 6.736 1.00 0.00 H new ATOM 506 N THR A 36 8.997 8.863 6.761 1.00 0.00 N ATOM 507 CA THR A 36 9.666 10.120 6.449 1.00 0.00 C ATOM 508 C THR A 36 11.181 9.961 6.493 1.00 0.00 C ATOM 509 O THR A 36 11.708 9.142 7.245 1.00 0.00 O ATOM 510 CB THR A 36 9.249 11.235 7.426 1.00 0.00 C ATOM 511 OG1 THR A 36 9.939 12.449 7.107 1.00 0.00 O ATOM 512 CG2 THR A 36 9.550 10.837 8.863 1.00 0.00 C ATOM 0 H THR A 36 8.369 8.908 7.564 1.00 0.00 H new ATOM 0 HA THR A 36 9.362 10.399 5.440 1.00 0.00 H new ATOM 0 HB THR A 36 8.175 11.391 7.327 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.667 13.154 7.732 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.247 11.640 9.534 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.000 9.929 9.112 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.619 10.656 8.974 1.00 0.00 H new ATOM 520 N GLY A 37 11.878 10.752 5.683 1.00 0.00 N ATOM 521 CA GLY A 37 13.327 10.684 5.646 1.00 0.00 C ATOM 522 C GLY A 37 13.954 11.953 5.103 1.00 0.00 C ATOM 523 O GLY A 37 14.887 12.495 5.694 1.00 0.00 O ATOM 0 H GLY A 37 11.465 11.439 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.705 10.497 6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.632 9.839 5.029 1.00 0.00 H new ATOM 527 N GLU A 38 13.440 12.428 3.972 1.00 0.00 N ATOM 528 CA GLU A 38 13.958 13.639 3.348 1.00 0.00 C ATOM 529 C GLU A 38 13.413 14.884 4.042 1.00 0.00 C ATOM 530 O GLU A 38 12.224 14.969 4.348 1.00 0.00 O ATOM 531 CB GLU A 38 13.593 13.670 1.862 1.00 0.00 C ATOM 532 CG GLU A 38 14.500 14.562 1.031 1.00 0.00 C ATOM 533 CD GLU A 38 13.841 15.032 -0.251 1.00 0.00 C ATOM 534 OE1 GLU A 38 12.867 15.808 -0.169 1.00 0.00 O ATOM 535 OE2 GLU A 38 14.300 14.622 -1.338 1.00 0.00 O ATOM 0 H GLU A 38 12.666 11.992 3.470 1.00 0.00 H new ATOM 0 HA GLU A 38 15.043 13.633 3.448 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.633 12.655 1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.564 14.013 1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.793 15.429 1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.413 14.019 0.788 1.00 0.00 H new ATOM 542 N LYS A 39 14.293 15.849 4.289 1.00 0.00 N ATOM 543 CA LYS A 39 13.903 17.091 4.947 1.00 0.00 C ATOM 544 C LYS A 39 13.561 18.166 3.921 1.00 0.00 C ATOM 545 O LYS A 39 14.096 18.192 2.812 1.00 0.00 O ATOM 546 CB LYS A 39 15.027 17.582 5.861 1.00 0.00 C ATOM 547 CG LYS A 39 16.301 17.944 5.118 1.00 0.00 C ATOM 548 CD LYS A 39 16.300 19.401 4.686 1.00 0.00 C ATOM 549 CE LYS A 39 17.254 19.640 3.526 1.00 0.00 C ATOM 550 NZ LYS A 39 18.659 19.809 3.988 1.00 0.00 N ATOM 0 H LYS A 39 15.281 15.795 4.043 1.00 0.00 H new ATOM 0 HA LYS A 39 13.015 16.892 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.679 18.454 6.414 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.252 16.808 6.595 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.163 17.754 5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.407 17.304 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.291 19.694 4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.585 20.031 5.528 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.199 18.801 2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.943 20.529 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.277 19.970 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.717 20.625 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.965 18.951 4.489 1.00 0.00 H new ATOM 564 N PRO A 40 12.651 19.076 4.297 1.00 0.00 N ATOM 565 CA PRO A 40 12.219 20.172 3.424 1.00 0.00 C ATOM 566 C PRO A 40 13.315 21.211 3.213 1.00 0.00 C ATOM 567 O PRO A 40 13.851 21.764 4.173 1.00 0.00 O ATOM 568 CB PRO A 40 11.039 20.785 4.181 1.00 0.00 C ATOM 569 CG PRO A 40 11.287 20.445 5.610 1.00 0.00 C ATOM 570 CD PRO A 40 11.972 19.106 5.603 1.00 0.00 C ATOM 0 HA PRO A 40 11.965 19.821 2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.992 21.864 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.091 20.374 3.835 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.911 21.200 6.088 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.352 20.403 6.169 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.680 19.013 6.426 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.258 18.289 5.703 1.00 0.00 H new ATOM 578 N SER A 41 13.642 21.473 1.952 1.00 0.00 N ATOM 579 CA SER A 41 14.676 22.444 1.616 1.00 0.00 C ATOM 580 C SER A 41 14.231 23.858 1.975 1.00 0.00 C ATOM 581 O SER A 41 13.037 24.145 2.047 1.00 0.00 O ATOM 582 CB SER A 41 15.014 22.366 0.125 1.00 0.00 C ATOM 583 OG SER A 41 13.979 22.929 -0.662 1.00 0.00 O ATOM 0 H SER A 41 13.205 21.026 1.146 1.00 0.00 H new ATOM 0 HA SER A 41 15.567 22.204 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.949 22.892 -0.067 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.169 21.326 -0.162 1.00 0.00 H new ATOM 0 HG SER A 41 14.219 22.869 -1.610 1.00 0.00 H new ATOM 589 N GLY A 42 15.202 24.739 2.198 1.00 0.00 N ATOM 590 CA GLY A 42 14.891 26.113 2.547 1.00 0.00 C ATOM 591 C GLY A 42 14.048 26.802 1.493 1.00 0.00 C ATOM 592 O GLY A 42 14.180 26.546 0.296 1.00 0.00 O ATOM 0 H GLY A 42 16.198 24.526 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.362 26.132 3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.819 26.668 2.686 1.00 0.00 H new ATOM 596 N PRO A 43 13.155 27.700 1.937 1.00 0.00 N ATOM 597 CA PRO A 43 12.269 28.446 1.039 1.00 0.00 C ATOM 598 C PRO A 43 13.024 29.468 0.196 1.00 0.00 C ATOM 599 O PRO A 43 13.397 30.535 0.685 1.00 0.00 O ATOM 600 CB PRO A 43 11.304 29.150 1.996 1.00 0.00 C ATOM 601 CG PRO A 43 12.060 29.270 3.275 1.00 0.00 C ATOM 602 CD PRO A 43 12.943 28.055 3.350 1.00 0.00 C ATOM 0 HA PRO A 43 11.776 27.793 0.319 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.012 30.129 1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.388 28.574 2.130 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.653 30.185 3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.381 29.312 4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.884 28.273 3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.466 27.245 3.901 1.00 0.00 H new ATOM 610 N SER A 44 13.246 29.136 -1.071 1.00 0.00 N ATOM 611 CA SER A 44 13.960 30.024 -1.981 1.00 0.00 C ATOM 612 C SER A 44 13.186 30.204 -3.283 1.00 0.00 C ATOM 613 O SER A 44 13.396 29.470 -4.249 1.00 0.00 O ATOM 614 CB SER A 44 15.356 29.472 -2.276 1.00 0.00 C ATOM 615 OG SER A 44 16.203 29.598 -1.147 1.00 0.00 O ATOM 0 H SER A 44 12.942 28.258 -1.491 1.00 0.00 H new ATOM 0 HA SER A 44 14.057 30.997 -1.499 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.282 28.423 -2.564 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.790 30.005 -3.122 1.00 0.00 H new ATOM 0 HG SER A 44 17.089 29.237 -1.360 1.00 0.00 H new ATOM 621 N SER A 45 12.290 31.186 -3.302 1.00 0.00 N ATOM 622 CA SER A 45 11.481 31.461 -4.483 1.00 0.00 C ATOM 623 C SER A 45 12.276 32.262 -5.511 1.00 0.00 C ATOM 624 O SER A 45 13.075 33.127 -5.157 1.00 0.00 O ATOM 625 CB SER A 45 10.214 32.224 -4.094 1.00 0.00 C ATOM 626 OG SER A 45 9.486 32.624 -5.242 1.00 0.00 O ATOM 0 H SER A 45 12.106 31.805 -2.512 1.00 0.00 H new ATOM 0 HA SER A 45 11.199 30.508 -4.930 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.586 31.595 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.481 33.101 -3.505 1.00 0.00 H new ATOM 0 HG SER A 45 8.680 33.108 -4.966 1.00 0.00 H new ATOM 632 N GLY A 46 12.049 31.965 -6.787 1.00 0.00 N ATOM 633 CA GLY A 46 12.750 32.665 -7.847 1.00 0.00 C ATOM 634 C GLY A 46 11.850 33.621 -8.605 1.00 0.00 C ATOM 635 O GLY A 46 12.235 34.082 -9.678 1.00 0.00 O ATOM 0 H GLY A 46 11.392 31.252 -7.105 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.586 33.219 -7.421 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.170 31.938 -8.542 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.237 2.842 5.621 1.00 0.00 ZN