USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=16 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 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 46:sc= 0.742 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -109:sc= -3.55! (180deg=-7.66!) USER MOD Single : A 14 GLN :FLIP amide:sc= 0.932 F(o=-0.56,f=0.93) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.21) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.0774 F(o=-1.2!,f=0.077) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.298 X(o=-0.3,f=-0.45) USER MOD Single : A 29 HIS :FLIP no HD1:sc= -0.0222 F(o=-0.68,f=-0.022) USER MOD Single : A 30 SER OG : rot 82:sc= 0.018 USER MOD Single : A 32 GLN : amide:sc= -0.0742 K(o=-0.074,f=-0.83) 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 -44:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.874 -26.049 1.411 1.00 0.00 N ATOM 2 CA GLY A 1 -12.585 -25.028 2.402 1.00 0.00 C ATOM 3 C GLY A 1 -13.192 -23.686 2.045 1.00 0.00 C ATOM 4 O GLY A 1 -14.365 -23.604 1.680 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.437 -26.947 1.701 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.903 -26.174 1.331 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.488 -25.758 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.965 -25.349 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.505 -24.920 2.503 1.00 0.00 H new ATOM 8 N SER A 2 -12.393 -22.629 2.151 1.00 0.00 N ATOM 9 CA SER A 2 -12.860 -21.283 1.842 1.00 0.00 C ATOM 10 C SER A 2 -12.216 -20.766 0.559 1.00 0.00 C ATOM 11 O SER A 2 -11.218 -20.047 0.598 1.00 0.00 O ATOM 12 CB SER A 2 -12.548 -20.333 3.000 1.00 0.00 C ATOM 13 OG SER A 2 -13.314 -19.145 2.906 1.00 0.00 O ATOM 0 H SER A 2 -11.419 -22.679 2.449 1.00 0.00 H new ATOM 0 HA SER A 2 -13.939 -21.325 1.696 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.756 -20.829 3.948 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.486 -20.086 2.996 1.00 0.00 H new ATOM 0 HG SER A 2 -13.097 -18.556 3.658 1.00 0.00 H new ATOM 19 N SER A 3 -12.796 -21.138 -0.578 1.00 0.00 N ATOM 20 CA SER A 3 -12.278 -20.716 -1.874 1.00 0.00 C ATOM 21 C SER A 3 -12.767 -19.314 -2.224 1.00 0.00 C ATOM 22 O SER A 3 -11.972 -18.389 -2.385 1.00 0.00 O ATOM 23 CB SER A 3 -12.704 -21.703 -2.963 1.00 0.00 C ATOM 24 OG SER A 3 -12.422 -21.191 -4.254 1.00 0.00 O ATOM 0 H SER A 3 -13.625 -21.731 -0.628 1.00 0.00 H new ATOM 0 HA SER A 3 -11.190 -20.698 -1.814 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.184 -22.651 -2.823 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.771 -21.908 -2.875 1.00 0.00 H new ATOM 0 HG SER A 3 -12.702 -21.841 -4.932 1.00 0.00 H new ATOM 30 N GLY A 4 -14.083 -19.164 -2.340 1.00 0.00 N ATOM 31 CA GLY A 4 -14.657 -17.873 -2.670 1.00 0.00 C ATOM 32 C GLY A 4 -15.032 -17.073 -1.438 1.00 0.00 C ATOM 33 O GLY A 4 -14.331 -17.113 -0.427 1.00 0.00 O ATOM 0 H GLY A 4 -14.762 -19.914 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.944 -17.303 -3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.543 -18.020 -3.288 1.00 0.00 H new ATOM 37 N SER A 5 -16.139 -16.342 -1.523 1.00 0.00 N ATOM 38 CA SER A 5 -16.603 -15.525 -0.409 1.00 0.00 C ATOM 39 C SER A 5 -15.427 -14.877 0.316 1.00 0.00 C ATOM 40 O SER A 5 -15.396 -14.820 1.546 1.00 0.00 O ATOM 41 CB SER A 5 -17.415 -16.374 0.571 1.00 0.00 C ATOM 42 OG SER A 5 -18.523 -16.978 -0.075 1.00 0.00 O ATOM 0 H SER A 5 -16.731 -16.299 -2.352 1.00 0.00 H new ATOM 0 HA SER A 5 -17.240 -14.737 -0.810 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.778 -17.145 1.004 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.765 -15.751 1.394 1.00 0.00 H new ATOM 0 HG SER A 5 -19.025 -17.517 0.572 1.00 0.00 H new ATOM 48 N SER A 6 -14.460 -14.390 -0.455 1.00 0.00 N ATOM 49 CA SER A 6 -13.279 -13.750 0.112 1.00 0.00 C ATOM 50 C SER A 6 -13.326 -12.239 -0.098 1.00 0.00 C ATOM 51 O SER A 6 -13.760 -11.760 -1.145 1.00 0.00 O ATOM 52 CB SER A 6 -12.009 -14.324 -0.517 1.00 0.00 C ATOM 53 OG SER A 6 -11.819 -15.677 -0.140 1.00 0.00 O ATOM 0 H SER A 6 -14.471 -14.427 -1.474 1.00 0.00 H new ATOM 0 HA SER A 6 -13.267 -13.951 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.072 -14.251 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.147 -13.733 -0.208 1.00 0.00 H new ATOM 0 HG SER A 6 -12.664 -16.164 -0.234 1.00 0.00 H new ATOM 59 N GLY A 7 -12.876 -11.494 0.907 1.00 0.00 N ATOM 60 CA GLY A 7 -12.876 -10.045 0.813 1.00 0.00 C ATOM 61 C GLY A 7 -13.833 -9.400 1.796 1.00 0.00 C ATOM 62 O GLY A 7 -14.838 -8.812 1.398 1.00 0.00 O ATOM 0 H GLY A 7 -12.512 -11.867 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.868 -9.672 0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.147 -9.750 -0.201 1.00 0.00 H new ATOM 66 N SER A 8 -13.522 -9.513 3.083 1.00 0.00 N ATOM 67 CA SER A 8 -14.365 -8.941 4.126 1.00 0.00 C ATOM 68 C SER A 8 -14.004 -7.479 4.376 1.00 0.00 C ATOM 69 O SER A 8 -14.879 -6.622 4.487 1.00 0.00 O ATOM 70 CB SER A 8 -14.223 -9.741 5.422 1.00 0.00 C ATOM 71 OG SER A 8 -15.164 -9.313 6.392 1.00 0.00 O ATOM 0 H SER A 8 -12.692 -9.995 3.429 1.00 0.00 H new ATOM 0 HA SER A 8 -15.400 -8.989 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.366 -10.802 5.216 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.213 -9.626 5.815 1.00 0.00 H new ATOM 0 HG SER A 8 -15.053 -9.841 7.210 1.00 0.00 H new ATOM 77 N GLY A 9 -12.706 -7.203 4.463 1.00 0.00 N ATOM 78 CA GLY A 9 -12.250 -5.846 4.699 1.00 0.00 C ATOM 79 C GLY A 9 -11.637 -5.217 3.464 1.00 0.00 C ATOM 80 O GLY A 9 -12.104 -4.183 2.990 1.00 0.00 O ATOM 0 H GLY A 9 -11.962 -7.895 4.374 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.090 -5.237 5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.516 -5.848 5.505 1.00 0.00 H new ATOM 84 N GLU A 10 -10.586 -5.843 2.943 1.00 0.00 N ATOM 85 CA GLU A 10 -9.906 -5.336 1.757 1.00 0.00 C ATOM 86 C GLU A 10 -9.916 -3.810 1.735 1.00 0.00 C ATOM 87 O GLU A 10 -10.126 -3.194 0.690 1.00 0.00 O ATOM 88 CB GLU A 10 -10.571 -5.879 0.490 1.00 0.00 C ATOM 89 CG GLU A 10 -9.677 -5.824 -0.738 1.00 0.00 C ATOM 90 CD GLU A 10 -9.806 -4.518 -1.496 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.951 -4.103 -1.774 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.762 -3.909 -1.811 1.00 0.00 O ATOM 0 H GLU A 10 -10.187 -6.701 3.323 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.871 -5.675 1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.874 -6.912 0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.479 -5.309 0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.639 -5.962 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.927 -6.651 -1.402 1.00 0.00 H new ATOM 99 N LYS A 11 -9.687 -3.206 2.896 1.00 0.00 N ATOM 100 CA LYS A 11 -9.668 -1.753 3.013 1.00 0.00 C ATOM 101 C LYS A 11 -9.038 -1.116 1.778 1.00 0.00 C ATOM 102 O LYS A 11 -7.978 -1.531 1.308 1.00 0.00 O ATOM 103 CB LYS A 11 -8.897 -1.331 4.266 1.00 0.00 C ATOM 104 CG LYS A 11 -9.611 -1.673 5.562 1.00 0.00 C ATOM 105 CD LYS A 11 -8.940 -1.018 6.758 1.00 0.00 C ATOM 106 CE LYS A 11 -9.214 -1.787 8.041 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.705 -1.065 9.240 1.00 0.00 N ATOM 0 H LYS A 11 -9.512 -3.701 3.770 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.698 -1.407 3.094 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.920 -1.813 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.722 -0.256 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.650 -1.348 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.623 -2.754 5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.865 -0.963 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.299 0.006 6.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.287 -1.951 8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.746 -2.769 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.877 -1.566 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.432 -0.098 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.450 -1.027 9.965 1.00 0.00 H new ATOM 121 N PRO A 12 -9.704 -0.084 1.239 1.00 0.00 N ATOM 122 CA PRO A 12 -9.226 0.633 0.052 1.00 0.00 C ATOM 123 C PRO A 12 -7.978 1.460 0.339 1.00 0.00 C ATOM 124 O PRO A 12 -7.138 1.658 -0.539 1.00 0.00 O ATOM 125 CB PRO A 12 -10.402 1.545 -0.308 1.00 0.00 C ATOM 126 CG PRO A 12 -11.134 1.744 0.975 1.00 0.00 C ATOM 127 CD PRO A 12 -10.974 0.463 1.746 1.00 0.00 C ATOM 0 HA PRO A 12 -8.937 -0.048 -0.748 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.056 2.494 -0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.042 1.087 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.725 2.588 1.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.187 1.962 0.794 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.934 0.643 2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.805 -0.220 1.568 1.00 0.00 H new ATOM 135 N PHE A 13 -7.863 1.941 1.572 1.00 0.00 N ATOM 136 CA PHE A 13 -6.717 2.748 1.974 1.00 0.00 C ATOM 137 C PHE A 13 -5.559 1.862 2.425 1.00 0.00 C ATOM 138 O PHE A 13 -5.618 1.239 3.485 1.00 0.00 O ATOM 139 CB PHE A 13 -7.110 3.706 3.101 1.00 0.00 C ATOM 140 CG PHE A 13 -8.370 4.475 2.822 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.440 5.351 1.751 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.484 4.321 3.631 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.598 6.059 1.491 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.645 5.026 3.376 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.702 5.897 2.305 1.00 0.00 C ATOM 0 H PHE A 13 -8.549 1.786 2.310 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.393 3.328 1.110 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.237 3.138 4.022 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.295 4.409 3.270 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.579 5.482 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.445 3.642 4.470 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.640 6.738 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.507 4.896 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.608 6.450 2.105 1.00 0.00 H new ATOM 155 N GLN A 14 -4.509 1.812 1.612 1.00 0.00 N ATOM 156 CA GLN A 14 -3.338 1.002 1.927 1.00 0.00 C ATOM 157 C GLN A 14 -2.057 1.701 1.485 1.00 0.00 C ATOM 158 O GLN A 14 -1.972 2.219 0.370 1.00 0.00 O ATOM 159 CB GLN A 14 -3.444 -0.368 1.254 1.00 0.00 C ATOM 160 CG GLN A 14 -4.745 -1.094 1.554 1.00 0.00 C ATOM 161 CD GLN A 14 -4.808 -2.467 0.914 1.00 0.00 C ATOM 162 OE1 GLN A 14 -3.726 -3.228 1.034 1.00 0.00 O flip ATOM 163 NE2 GLN A 14 -5.818 -2.840 0.316 1.00 0.00 N flip ATOM 0 H GLN A 14 -4.445 2.322 0.731 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.301 0.867 3.008 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.348 -0.242 0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.608 -0.988 1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.860 -1.195 2.633 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.582 -0.493 1.199 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.627 -2.223 0.248 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.845 -3.766 -0.111 1.00 0.00 H new ATOM 172 N CYS A 15 -1.061 1.713 2.365 1.00 0.00 N ATOM 173 CA CYS A 15 0.216 2.350 2.066 1.00 0.00 C ATOM 174 C CYS A 15 0.823 1.778 0.788 1.00 0.00 C ATOM 175 O CYS A 15 0.284 0.842 0.199 1.00 0.00 O ATOM 176 CB CYS A 15 1.187 2.163 3.233 1.00 0.00 C ATOM 177 SG CYS A 15 2.423 3.492 3.392 1.00 0.00 S ATOM 0 H CYS A 15 -1.114 1.289 3.291 1.00 0.00 H new ATOM 0 HA CYS A 15 0.037 3.415 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.617 2.099 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.705 1.212 3.112 1.00 0.00 H new ATOM 182 N GLU A 16 1.948 2.348 0.367 1.00 0.00 N ATOM 183 CA GLU A 16 2.627 1.896 -0.841 1.00 0.00 C ATOM 184 C GLU A 16 4.007 1.334 -0.510 1.00 0.00 C ATOM 185 O GLU A 16 4.553 0.523 -1.258 1.00 0.00 O ATOM 186 CB GLU A 16 2.759 3.047 -1.840 1.00 0.00 C ATOM 187 CG GLU A 16 2.745 2.597 -3.291 1.00 0.00 C ATOM 188 CD GLU A 16 3.122 3.709 -4.251 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.788 4.878 -3.963 1.00 0.00 O ATOM 190 OE2 GLU A 16 3.750 3.412 -5.288 1.00 0.00 O ATOM 0 H GLU A 16 2.408 3.123 0.845 1.00 0.00 H new ATOM 0 HA GLU A 16 2.028 1.103 -1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.944 3.752 -1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.687 3.583 -1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.437 1.764 -3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.751 2.226 -3.543 1.00 0.00 H new ATOM 197 N GLU A 17 4.565 1.772 0.614 1.00 0.00 N ATOM 198 CA GLU A 17 5.881 1.314 1.042 1.00 0.00 C ATOM 199 C GLU A 17 5.760 0.169 2.044 1.00 0.00 C ATOM 200 O GLU A 17 6.692 -0.616 2.223 1.00 0.00 O ATOM 201 CB GLU A 17 6.670 2.469 1.664 1.00 0.00 C ATOM 202 CG GLU A 17 6.980 3.590 0.687 1.00 0.00 C ATOM 203 CD GLU A 17 7.407 4.868 1.382 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.591 4.968 1.767 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.557 5.769 1.540 1.00 0.00 O ATOM 0 H GLU A 17 4.126 2.443 1.244 1.00 0.00 H new ATOM 0 HA GLU A 17 6.414 0.950 0.164 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.103 2.875 2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.605 2.082 2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.771 3.268 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.099 3.789 0.077 1.00 0.00 H new ATOM 212 N CYS A 18 4.605 0.081 2.695 1.00 0.00 N ATOM 213 CA CYS A 18 4.360 -0.966 3.679 1.00 0.00 C ATOM 214 C CYS A 18 2.997 -1.616 3.455 1.00 0.00 C ATOM 215 O CYS A 18 2.599 -2.519 4.189 1.00 0.00 O ATOM 216 CB CYS A 18 4.437 -0.392 5.095 1.00 0.00 C ATOM 217 SG CYS A 18 3.057 0.718 5.523 1.00 0.00 S ATOM 0 H CYS A 18 3.824 0.723 2.559 1.00 0.00 H new ATOM 0 HA CYS A 18 5.130 -1.728 3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.462 -1.216 5.809 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.375 0.153 5.204 1.00 0.00 H new ATOM 222 N GLY A 19 2.286 -1.148 2.433 1.00 0.00 N ATOM 223 CA GLY A 19 0.976 -1.694 2.130 1.00 0.00 C ATOM 224 C GLY A 19 0.219 -2.111 3.375 1.00 0.00 C ATOM 225 O GLY A 19 0.042 -3.301 3.635 1.00 0.00 O ATOM 0 H GLY A 19 2.594 -0.401 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.393 -0.951 1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.088 -2.555 1.471 1.00 0.00 H new ATOM 229 N LYS A 20 -0.228 -1.128 4.150 1.00 0.00 N ATOM 230 CA LYS A 20 -0.970 -1.397 5.376 1.00 0.00 C ATOM 231 C LYS A 20 -2.472 -1.265 5.143 1.00 0.00 C ATOM 232 O LYS A 20 -2.919 -1.063 4.014 1.00 0.00 O ATOM 233 CB LYS A 20 -0.529 -0.439 6.485 1.00 0.00 C ATOM 234 CG LYS A 20 0.549 -1.011 7.389 1.00 0.00 C ATOM 235 CD LYS A 20 0.455 -0.445 8.796 1.00 0.00 C ATOM 236 CE LYS A 20 1.764 -0.611 9.553 1.00 0.00 C ATOM 237 NZ LYS A 20 1.622 -0.253 10.991 1.00 0.00 N ATOM 0 H LYS A 20 -0.089 -0.137 3.950 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.756 -2.421 5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.161 0.482 6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.396 -0.173 7.090 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.456 -2.096 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.531 -0.789 6.971 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.193 0.612 8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.346 -0.947 9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.105 -1.643 9.468 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.530 0.016 9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.535 -0.379 11.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.321 0.739 11.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.910 -0.868 11.433 1.00 0.00 H new ATOM 251 N ARG A 21 -3.245 -1.379 6.218 1.00 0.00 N ATOM 252 CA ARG A 21 -4.696 -1.272 6.130 1.00 0.00 C ATOM 253 C ARG A 21 -5.219 -0.186 7.066 1.00 0.00 C ATOM 254 O ARG A 21 -4.874 -0.151 8.248 1.00 0.00 O ATOM 255 CB ARG A 21 -5.350 -2.612 6.472 1.00 0.00 C ATOM 256 CG ARG A 21 -5.278 -3.630 5.345 1.00 0.00 C ATOM 257 CD ARG A 21 -5.308 -5.054 5.877 1.00 0.00 C ATOM 258 NE ARG A 21 -6.632 -5.427 6.368 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.963 -6.665 6.720 1.00 0.00 C ATOM 260 NH1 ARG A 21 -6.071 -7.642 6.637 1.00 0.00 N ATOM 261 NH2 ARG A 21 -8.188 -6.926 7.158 1.00 0.00 N ATOM 0 H ARG A 21 -2.891 -1.545 7.160 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.953 -1.001 5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.867 -3.027 7.357 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.395 -2.441 6.730 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.114 -3.478 4.662 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.365 -3.474 4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.007 -5.742 5.087 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.581 -5.155 6.683 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.341 -4.698 6.445 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.128 -7.444 6.302 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.328 -8.591 6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.876 -6.176 7.225 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.441 -7.876 7.428 1.00 0.00 H new ATOM 275 N PHE A 22 -6.053 0.699 6.530 1.00 0.00 N ATOM 276 CA PHE A 22 -6.622 1.787 7.317 1.00 0.00 C ATOM 277 C PHE A 22 -8.093 1.996 6.971 1.00 0.00 C ATOM 278 O PHE A 22 -8.515 1.770 5.836 1.00 0.00 O ATOM 279 CB PHE A 22 -5.841 3.081 7.077 1.00 0.00 C ATOM 280 CG PHE A 22 -4.360 2.933 7.276 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.790 3.143 8.522 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.536 2.583 6.218 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.428 3.007 8.709 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.173 2.445 6.399 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.618 2.659 7.646 1.00 0.00 C ATOM 0 H PHE A 22 -6.350 0.684 5.554 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.549 1.517 8.371 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.030 3.427 6.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.215 3.852 7.751 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.418 3.416 9.357 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.964 2.416 5.241 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.997 3.173 9.685 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.542 2.170 5.567 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.553 2.554 7.789 1.00 0.00 H new ATOM 295 N THR A 23 -8.871 2.430 7.958 1.00 0.00 N ATOM 296 CA THR A 23 -10.295 2.669 7.760 1.00 0.00 C ATOM 297 C THR A 23 -10.561 4.119 7.370 1.00 0.00 C ATOM 298 O THR A 23 -11.479 4.405 6.602 1.00 0.00 O ATOM 299 CB THR A 23 -11.103 2.334 9.028 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.711 3.198 10.101 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.892 0.884 9.436 1.00 0.00 C ATOM 0 H THR A 23 -8.538 2.623 8.903 1.00 0.00 H new ATOM 0 HA THR A 23 -10.615 2.013 6.950 1.00 0.00 H new ATOM 0 HB THR A 23 -12.160 2.484 8.809 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.230 2.980 10.903 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.472 0.670 10.334 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.218 0.228 8.629 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.835 0.713 9.638 1.00 0.00 H new ATOM 309 N GLN A 24 -9.752 5.028 7.904 1.00 0.00 N ATOM 310 CA GLN A 24 -9.901 6.448 7.610 1.00 0.00 C ATOM 311 C GLN A 24 -8.769 6.941 6.715 1.00 0.00 C ATOM 312 O GLN A 24 -7.599 6.653 6.962 1.00 0.00 O ATOM 313 CB GLN A 24 -9.930 7.258 8.908 1.00 0.00 C ATOM 314 CG GLN A 24 -11.213 7.085 9.704 1.00 0.00 C ATOM 315 CD GLN A 24 -12.450 7.431 8.900 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.654 8.583 8.516 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.285 6.431 8.639 1.00 0.00 N ATOM 0 H GLN A 24 -8.987 4.807 8.542 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.844 6.587 7.081 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.084 6.964 9.529 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.799 8.314 8.671 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.286 6.054 10.049 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.173 7.716 10.592 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.077 5.491 8.977 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.134 6.603 8.101 1.00 0.00 H new ATOM 326 N ASN A 25 -9.126 7.685 5.673 1.00 0.00 N ATOM 327 CA ASN A 25 -8.140 8.217 4.739 1.00 0.00 C ATOM 328 C ASN A 25 -7.074 9.023 5.475 1.00 0.00 C ATOM 329 O ASN A 25 -5.894 8.975 5.126 1.00 0.00 O ATOM 330 CB ASN A 25 -8.823 9.094 3.688 1.00 0.00 C ATOM 331 CG ASN A 25 -9.963 9.910 4.268 1.00 0.00 C ATOM 332 OD1 ASN A 25 -11.154 9.324 4.299 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -9.773 11.053 4.683 1.00 0.00 N flip ATOM 0 H ASN A 25 -10.091 7.933 5.454 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.656 7.376 4.242 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.087 9.766 3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.203 8.464 2.884 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.840 11.463 4.639 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.548 11.590 5.071 1.00 0.00 H new ATOM 340 N SER A 26 -7.498 9.762 6.495 1.00 0.00 N ATOM 341 CA SER A 26 -6.580 10.581 7.279 1.00 0.00 C ATOM 342 C SER A 26 -5.493 9.721 7.915 1.00 0.00 C ATOM 343 O SER A 26 -4.307 10.048 7.849 1.00 0.00 O ATOM 344 CB SER A 26 -7.343 11.343 8.363 1.00 0.00 C ATOM 345 OG SER A 26 -6.483 12.218 9.073 1.00 0.00 O ATOM 0 H SER A 26 -8.471 9.811 6.798 1.00 0.00 H new ATOM 0 HA SER A 26 -6.106 11.297 6.607 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.153 11.914 7.909 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.800 10.636 9.055 1.00 0.00 H new ATOM 0 HG SER A 26 -6.995 12.695 9.759 1.00 0.00 H new ATOM 351 N HIS A 27 -5.905 8.618 8.533 1.00 0.00 N ATOM 352 CA HIS A 27 -4.966 7.709 9.181 1.00 0.00 C ATOM 353 C HIS A 27 -3.798 7.383 8.256 1.00 0.00 C ATOM 354 O HIS A 27 -2.635 7.461 8.655 1.00 0.00 O ATOM 355 CB HIS A 27 -5.677 6.421 9.599 1.00 0.00 C ATOM 356 CG HIS A 27 -6.255 6.476 10.979 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.440 5.862 11.324 1.00 0.00 N ATOM 358 CD2 HIS A 27 -5.802 7.077 12.105 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.693 6.084 12.602 1.00 0.00 C ATOM 360 NE2 HIS A 27 -6.714 6.818 13.099 1.00 0.00 N ATOM 0 H HIS A 27 -6.882 8.333 8.599 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.574 8.204 10.070 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.476 6.210 8.888 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.972 5.592 9.542 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.893 7.652 12.203 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.554 5.726 13.147 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.646 7.140 14.064 1.00 0.00 H new ATOM 368 N LEU A 28 -4.114 7.016 7.019 1.00 0.00 N ATOM 369 CA LEU A 28 -3.091 6.677 6.036 1.00 0.00 C ATOM 370 C LEU A 28 -2.206 7.882 5.733 1.00 0.00 C ATOM 371 O LEU A 28 -1.002 7.861 5.988 1.00 0.00 O ATOM 372 CB LEU A 28 -3.741 6.170 4.748 1.00 0.00 C ATOM 373 CG LEU A 28 -2.833 6.099 3.520 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.785 5.010 3.694 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.654 5.856 2.262 1.00 0.00 C ATOM 0 H LEU A 28 -5.071 6.946 6.673 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.467 5.888 6.455 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.143 5.174 4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.587 6.816 4.513 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.320 7.055 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.148 4.974 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.176 5.228 4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.279 4.047 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.991 5.808 1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.195 4.914 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.365 6.671 2.129 1.00 0.00 H new ATOM 387 N HIS A 29 -2.812 8.932 5.188 1.00 0.00 N ATOM 388 CA HIS A 29 -2.080 10.148 4.853 1.00 0.00 C ATOM 389 C HIS A 29 -1.130 10.539 5.981 1.00 0.00 C ATOM 390 O HIS A 29 0.055 10.780 5.752 1.00 0.00 O ATOM 391 CB HIS A 29 -3.053 11.293 4.571 1.00 0.00 C ATOM 392 CG HIS A 29 -3.877 11.088 3.337 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.295 9.953 2.730 1.00 0.00 N flip ATOM 394 CD2 HIS A 29 -4.368 12.130 2.578 1.00 0.00 C flip ATOM 395 CE1 HIS A 29 -5.025 10.326 1.628 1.00 0.00 C flip ATOM 396 NE2 HIS A 29 -5.054 11.645 1.559 1.00 0.00 N flip ATOM 0 H HIS A 29 -3.808 8.965 4.969 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.491 9.952 3.957 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.718 11.413 5.426 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.490 12.221 4.472 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.215 13.179 2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.499 9.651 0.931 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.526 12.195 0.841 1.00 0.00 H new ATOM 404 N SER A 30 -1.658 10.599 7.199 1.00 0.00 N ATOM 405 CA SER A 30 -0.858 10.965 8.362 1.00 0.00 C ATOM 406 C SER A 30 0.109 9.844 8.730 1.00 0.00 C ATOM 407 O SER A 30 1.128 10.076 9.382 1.00 0.00 O ATOM 408 CB SER A 30 -1.765 11.283 9.552 1.00 0.00 C ATOM 409 OG SER A 30 -2.647 12.350 9.250 1.00 0.00 O ATOM 0 H SER A 30 -2.636 10.399 7.406 1.00 0.00 H new ATOM 0 HA SER A 30 -0.279 11.853 8.109 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.340 10.397 9.822 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.156 11.544 10.418 1.00 0.00 H new ATOM 0 HG SER A 30 -3.420 12.006 8.755 1.00 0.00 H new ATOM 415 N HIS A 31 -0.218 8.626 8.309 1.00 0.00 N ATOM 416 CA HIS A 31 0.621 7.467 8.593 1.00 0.00 C ATOM 417 C HIS A 31 1.874 7.477 7.722 1.00 0.00 C ATOM 418 O HIS A 31 2.975 7.208 8.201 1.00 0.00 O ATOM 419 CB HIS A 31 -0.163 6.175 8.366 1.00 0.00 C ATOM 420 CG HIS A 31 0.693 5.021 7.943 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.233 4.118 8.834 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.101 4.625 6.714 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.937 3.217 8.172 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.872 3.502 6.884 1.00 0.00 N ATOM 0 H HIS A 31 -1.058 8.416 7.770 1.00 0.00 H new ATOM 0 HA HIS A 31 0.926 7.518 9.638 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.686 5.911 9.285 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.924 6.350 7.605 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.108 4.142 9.846 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.864 5.103 5.775 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.474 2.389 8.610 1.00 0.00 H new ATOM 432 N GLN A 32 1.696 7.787 6.442 1.00 0.00 N ATOM 433 CA GLN A 32 2.812 7.829 5.505 1.00 0.00 C ATOM 434 C GLN A 32 3.975 8.631 6.079 1.00 0.00 C ATOM 435 O GLN A 32 5.113 8.504 5.626 1.00 0.00 O ATOM 436 CB GLN A 32 2.365 8.438 4.174 1.00 0.00 C ATOM 437 CG GLN A 32 1.427 7.543 3.380 1.00 0.00 C ATOM 438 CD GLN A 32 1.451 7.844 1.895 1.00 0.00 C ATOM 439 OE1 GLN A 32 2.511 8.085 1.315 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.280 7.833 1.269 1.00 0.00 N ATOM 0 H GLN A 32 0.790 8.013 6.030 1.00 0.00 H new ATOM 0 HA GLN A 32 3.149 6.807 5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.869 9.389 4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.246 8.655 3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.703 6.501 3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.411 7.665 3.755 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.574 7.628 1.788 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.234 8.029 0.269 1.00 0.00 H new ATOM 449 N ARG A 33 3.682 9.455 7.079 1.00 0.00 N ATOM 450 CA ARG A 33 4.704 10.279 7.715 1.00 0.00 C ATOM 451 C ARG A 33 5.835 9.415 8.264 1.00 0.00 C ATOM 452 O ARG A 33 6.995 9.825 8.274 1.00 0.00 O ATOM 453 CB ARG A 33 4.090 11.111 8.842 1.00 0.00 C ATOM 454 CG ARG A 33 3.043 12.104 8.365 1.00 0.00 C ATOM 455 CD ARG A 33 2.635 13.060 9.476 1.00 0.00 C ATOM 456 NE ARG A 33 2.030 14.281 8.952 1.00 0.00 N ATOM 457 CZ ARG A 33 1.386 15.165 9.706 1.00 0.00 C ATOM 458 NH1 ARG A 33 1.264 14.963 11.011 1.00 0.00 N ATOM 459 NH2 ARG A 33 0.862 16.252 9.156 1.00 0.00 N ATOM 0 H ARG A 33 2.746 9.570 7.467 1.00 0.00 H new ATOM 0 HA ARG A 33 5.116 10.949 6.961 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.637 10.440 9.572 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.884 11.652 9.357 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.436 12.671 7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.166 11.565 8.006 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.929 12.563 10.141 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.510 13.316 10.073 1.00 0.00 H new ATOM 0 HE ARG A 33 2.106 14.465 7.952 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.665 14.128 11.437 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.769 15.643 11.588 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.953 16.410 8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.368 16.930 9.736 1.00 0.00 H new ATOM 473 N VAL A 34 5.488 8.215 8.720 1.00 0.00 N ATOM 474 CA VAL A 34 6.474 7.292 9.271 1.00 0.00 C ATOM 475 C VAL A 34 7.576 6.998 8.259 1.00 0.00 C ATOM 476 O VAL A 34 8.658 6.535 8.621 1.00 0.00 O ATOM 477 CB VAL A 34 5.821 5.966 9.703 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.676 6.224 10.671 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.338 5.190 8.487 1.00 0.00 C ATOM 0 H VAL A 34 4.532 7.859 8.719 1.00 0.00 H new ATOM 0 HA VAL A 34 6.908 7.776 10.146 1.00 0.00 H new ATOM 0 HB VAL A 34 6.569 5.363 10.217 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.227 5.275 10.965 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.056 6.735 11.556 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.924 6.847 10.187 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.879 4.256 8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.604 5.785 7.943 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.184 4.972 7.835 1.00 0.00 H new ATOM 489 N HIS A 35 7.294 7.270 6.989 1.00 0.00 N ATOM 490 CA HIS A 35 8.262 7.036 5.924 1.00 0.00 C ATOM 491 C HIS A 35 8.963 8.332 5.531 1.00 0.00 C ATOM 492 O HIS A 35 9.499 8.453 4.429 1.00 0.00 O ATOM 493 CB HIS A 35 7.572 6.426 4.703 1.00 0.00 C ATOM 494 CG HIS A 35 6.713 5.243 5.029 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.203 4.098 5.621 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.389 5.032 4.844 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.218 3.234 5.785 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.106 3.776 5.321 1.00 0.00 N ATOM 0 H HIS A 35 6.403 7.653 6.672 1.00 0.00 H new ATOM 0 HA HIS A 35 9.011 6.337 6.296 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.959 7.189 4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.330 6.126 3.980 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.175 3.943 5.890 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.686 5.723 4.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.306 2.251 6.224 1.00 0.00 H new ATOM 506 N THR A 36 8.956 9.302 6.441 1.00 0.00 N ATOM 507 CA THR A 36 9.590 10.591 6.190 1.00 0.00 C ATOM 508 C THR A 36 10.826 10.434 5.313 1.00 0.00 C ATOM 509 O THR A 36 10.810 10.779 4.132 1.00 0.00 O ATOM 510 CB THR A 36 9.991 11.285 7.505 1.00 0.00 C ATOM 511 OG1 THR A 36 10.295 10.305 8.503 1.00 0.00 O ATOM 512 CG2 THR A 36 8.876 12.193 8.000 1.00 0.00 C ATOM 0 H THR A 36 8.518 9.219 7.359 1.00 0.00 H new ATOM 0 HA THR A 36 8.857 11.209 5.671 1.00 0.00 H new ATOM 0 HB THR A 36 10.875 11.894 7.314 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.551 10.754 9.336 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.183 12.672 8.930 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.668 12.956 7.250 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.977 11.603 8.175 1.00 0.00 H new ATOM 520 N GLY A 37 11.899 9.909 5.898 1.00 0.00 N ATOM 521 CA GLY A 37 13.130 9.715 5.154 1.00 0.00 C ATOM 522 C GLY A 37 14.361 10.053 5.971 1.00 0.00 C ATOM 523 O GLY A 37 15.366 10.512 5.429 1.00 0.00 O ATOM 0 H GLY A 37 11.937 9.615 6.874 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.191 8.678 4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.111 10.335 4.258 1.00 0.00 H new ATOM 527 N GLU A 38 14.281 9.828 7.279 1.00 0.00 N ATOM 528 CA GLU A 38 15.398 10.115 8.172 1.00 0.00 C ATOM 529 C GLU A 38 16.258 8.873 8.384 1.00 0.00 C ATOM 530 O GLU A 38 16.915 8.726 9.415 1.00 0.00 O ATOM 531 CB GLU A 38 14.884 10.628 9.519 1.00 0.00 C ATOM 532 CG GLU A 38 15.838 11.589 10.208 1.00 0.00 C ATOM 533 CD GLU A 38 15.148 12.450 11.248 1.00 0.00 C ATOM 534 OE1 GLU A 38 14.623 11.888 12.231 1.00 0.00 O ATOM 535 OE2 GLU A 38 15.134 13.688 11.078 1.00 0.00 O ATOM 0 H GLU A 38 13.456 9.449 7.743 1.00 0.00 H new ATOM 0 HA GLU A 38 16.012 10.886 7.707 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.926 11.126 9.367 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.700 9.778 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.638 11.022 10.684 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.303 12.231 9.461 1.00 0.00 H new ATOM 542 N LYS A 39 16.249 7.979 7.400 1.00 0.00 N ATOM 543 CA LYS A 39 17.028 6.749 7.476 1.00 0.00 C ATOM 544 C LYS A 39 18.522 7.045 7.395 1.00 0.00 C ATOM 545 O LYS A 39 18.967 7.915 6.646 1.00 0.00 O ATOM 546 CB LYS A 39 16.625 5.795 6.349 1.00 0.00 C ATOM 547 CG LYS A 39 17.194 6.179 4.995 1.00 0.00 C ATOM 548 CD LYS A 39 16.275 5.751 3.862 1.00 0.00 C ATOM 549 CE LYS A 39 16.986 5.801 2.519 1.00 0.00 C ATOM 550 NZ LYS A 39 16.038 6.055 1.399 1.00 0.00 N ATOM 0 H LYS A 39 15.710 8.084 6.540 1.00 0.00 H new ATOM 0 HA LYS A 39 16.820 6.276 8.436 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.957 4.788 6.601 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.538 5.765 6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.344 7.258 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.172 5.716 4.866 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.915 4.739 4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.400 6.401 3.836 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.744 6.584 2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.506 4.858 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.561 6.082 0.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.330 5.294 1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.560 6.966 1.549 1.00 0.00 H new ATOM 564 N PRO A 40 19.317 6.306 8.183 1.00 0.00 N ATOM 565 CA PRO A 40 20.773 6.470 8.217 1.00 0.00 C ATOM 566 C PRO A 40 21.440 5.993 6.931 1.00 0.00 C ATOM 567 O PRO A 40 22.656 6.101 6.774 1.00 0.00 O ATOM 568 CB PRO A 40 21.201 5.595 9.397 1.00 0.00 C ATOM 569 CG PRO A 40 20.128 4.569 9.518 1.00 0.00 C ATOM 570 CD PRO A 40 18.854 5.252 9.102 1.00 0.00 C ATOM 0 HA PRO A 40 21.063 7.516 8.317 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.171 5.133 9.216 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.293 6.181 10.311 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.336 3.709 8.881 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.056 4.198 10.540 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.170 4.561 8.609 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.324 5.669 9.958 1.00 0.00 H new ATOM 578 N SER A 41 20.636 5.466 6.013 1.00 0.00 N ATOM 579 CA SER A 41 21.149 4.970 4.741 1.00 0.00 C ATOM 580 C SER A 41 21.117 6.063 3.678 1.00 0.00 C ATOM 581 O SER A 41 20.250 6.071 2.805 1.00 0.00 O ATOM 582 CB SER A 41 20.332 3.763 4.273 1.00 0.00 C ATOM 583 OG SER A 41 21.047 3.005 3.313 1.00 0.00 O ATOM 0 H SER A 41 19.627 5.371 6.126 1.00 0.00 H new ATOM 0 HA SER A 41 22.184 4.664 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.085 3.133 5.128 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.389 4.102 3.844 1.00 0.00 H new ATOM 0 HG SER A 41 20.505 2.239 3.031 1.00 0.00 H new ATOM 589 N GLY A 42 22.069 6.988 3.760 1.00 0.00 N ATOM 590 CA GLY A 42 22.133 8.074 2.799 1.00 0.00 C ATOM 591 C GLY A 42 22.406 9.413 3.456 1.00 0.00 C ATOM 592 O GLY A 42 21.905 9.710 4.540 1.00 0.00 O ATOM 0 H GLY A 42 22.797 7.005 4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.915 7.864 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.192 8.126 2.251 1.00 0.00 H new ATOM 596 N PRO A 43 23.221 10.246 2.792 1.00 0.00 N ATOM 597 CA PRO A 43 23.579 11.574 3.300 1.00 0.00 C ATOM 598 C PRO A 43 22.402 12.543 3.270 1.00 0.00 C ATOM 599 O PRO A 43 21.688 12.637 2.272 1.00 0.00 O ATOM 600 CB PRO A 43 24.677 12.037 2.339 1.00 0.00 C ATOM 601 CG PRO A 43 24.416 11.288 1.077 1.00 0.00 C ATOM 602 CD PRO A 43 23.854 9.957 1.494 1.00 0.00 C ATOM 0 HA PRO A 43 23.893 11.540 4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.633 13.114 2.177 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.668 11.815 2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.713 11.827 0.442 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.333 11.161 0.502 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.132 9.581 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.635 9.202 1.587 1.00 0.00 H new ATOM 610 N SER A 44 22.206 13.262 4.371 1.00 0.00 N ATOM 611 CA SER A 44 21.113 14.222 4.472 1.00 0.00 C ATOM 612 C SER A 44 21.218 15.282 3.380 1.00 0.00 C ATOM 613 O SER A 44 22.147 15.266 2.571 1.00 0.00 O ATOM 614 CB SER A 44 21.119 14.890 5.849 1.00 0.00 C ATOM 615 OG SER A 44 22.293 15.660 6.037 1.00 0.00 O ATOM 0 H SER A 44 22.790 13.198 5.205 1.00 0.00 H new ATOM 0 HA SER A 44 20.175 13.682 4.341 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.241 15.528 5.951 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.051 14.129 6.626 1.00 0.00 H new ATOM 0 HG SER A 44 22.272 16.078 6.923 1.00 0.00 H new ATOM 621 N SER A 45 20.260 16.203 3.363 1.00 0.00 N ATOM 622 CA SER A 45 20.241 17.269 2.368 1.00 0.00 C ATOM 623 C SER A 45 20.217 16.693 0.955 1.00 0.00 C ATOM 624 O SER A 45 20.918 17.173 0.065 1.00 0.00 O ATOM 625 CB SER A 45 21.460 18.177 2.540 1.00 0.00 C ATOM 626 OG SER A 45 21.441 19.239 1.602 1.00 0.00 O ATOM 0 H SER A 45 19.486 16.233 4.027 1.00 0.00 H new ATOM 0 HA SER A 45 19.335 17.856 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.476 18.582 3.552 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.372 17.594 2.415 1.00 0.00 H new ATOM 0 HG SER A 45 21.201 18.891 0.718 1.00 0.00 H new ATOM 632 N GLY A 46 19.405 15.659 0.757 1.00 0.00 N ATOM 633 CA GLY A 46 19.304 15.034 -0.548 1.00 0.00 C ATOM 634 C GLY A 46 18.469 15.847 -1.518 1.00 0.00 C ATOM 635 O GLY A 46 18.373 15.473 -2.686 1.00 0.00 O ATOM 0 H GLY A 46 18.815 15.243 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.304 14.897 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.866 14.042 -0.439 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.363 2.923 5.520 1.00 0.00 ZN