USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 LYS NZ :NH3+ -122:sc= 0.0131 (180deg=-0.0707) USER MOD Set 1.2: A 32 GLN : amide:sc= -2.28! K(o=-2.3!,f=-0.79) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 46:sc= 1.04 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.555 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc=-0.00519 USER MOD Single : A 23 ASN : amide:sc= -0.0096 X(o=-0.0096,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.189 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= 0.419 (180deg=0.356) USER MOD Single : A 27 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.3) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.0578 (180deg=-0.342) USER MOD Single : A 36 THR OG1 : rot -94:sc= 0.812 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 8.088 -14.528 -3.911 1.00 0.00 N ATOM 2 CA GLY A 1 7.433 -15.401 -4.868 1.00 0.00 C ATOM 3 C GLY A 1 5.924 -15.388 -4.725 1.00 0.00 C ATOM 4 O GLY A 1 5.304 -14.325 -4.699 1.00 0.00 O ATOM 0 H1 GLY A 1 9.118 -14.572 -4.049 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.761 -13.551 -4.052 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.855 -14.835 -2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.702 -15.094 -5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.799 -16.419 -4.736 1.00 0.00 H new ATOM 8 N SER A 2 5.330 -16.574 -4.632 1.00 0.00 N ATOM 9 CA SER A 2 3.883 -16.696 -4.496 1.00 0.00 C ATOM 10 C SER A 2 3.457 -16.515 -3.043 1.00 0.00 C ATOM 11 O SER A 2 3.508 -17.454 -2.248 1.00 0.00 O ATOM 12 CB SER A 2 3.415 -18.058 -5.012 1.00 0.00 C ATOM 13 OG SER A 2 3.980 -19.113 -4.252 1.00 0.00 O ATOM 0 H SER A 2 5.828 -17.464 -4.648 1.00 0.00 H new ATOM 0 HA SER A 2 3.419 -15.911 -5.092 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.327 -18.114 -4.965 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.695 -18.170 -6.059 1.00 0.00 H new ATOM 0 HG SER A 2 3.907 -18.904 -3.297 1.00 0.00 H new ATOM 19 N SER A 3 3.037 -15.301 -2.702 1.00 0.00 N ATOM 20 CA SER A 3 2.605 -14.995 -1.344 1.00 0.00 C ATOM 21 C SER A 3 1.247 -15.625 -1.050 1.00 0.00 C ATOM 22 O SER A 3 1.084 -16.345 -0.066 1.00 0.00 O ATOM 23 CB SER A 3 2.532 -13.480 -1.139 1.00 0.00 C ATOM 24 OG SER A 3 3.826 -12.925 -0.976 1.00 0.00 O ATOM 0 H SER A 3 2.987 -14.513 -3.348 1.00 0.00 H new ATOM 0 HA SER A 3 3.337 -15.414 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.039 -13.017 -1.994 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.924 -13.257 -0.262 1.00 0.00 H new ATOM 0 HG SER A 3 3.753 -11.956 -0.848 1.00 0.00 H new ATOM 30 N GLY A 4 0.274 -15.347 -1.913 1.00 0.00 N ATOM 31 CA GLY A 4 -1.058 -15.894 -1.730 1.00 0.00 C ATOM 32 C GLY A 4 -1.034 -17.333 -1.254 1.00 0.00 C ATOM 33 O GLY A 4 -0.502 -18.210 -1.936 1.00 0.00 O ATOM 0 H GLY A 4 0.384 -14.753 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.601 -15.285 -1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.604 -15.835 -2.672 1.00 0.00 H new ATOM 37 N SER A 5 -1.609 -17.577 -0.081 1.00 0.00 N ATOM 38 CA SER A 5 -1.647 -18.919 0.487 1.00 0.00 C ATOM 39 C SER A 5 -2.835 -19.707 -0.057 1.00 0.00 C ATOM 40 O SER A 5 -3.984 -19.437 0.290 1.00 0.00 O ATOM 41 CB SER A 5 -1.725 -18.848 2.013 1.00 0.00 C ATOM 42 OG SER A 5 -1.659 -20.141 2.589 1.00 0.00 O ATOM 0 H SER A 5 -2.055 -16.863 0.495 1.00 0.00 H new ATOM 0 HA SER A 5 -0.730 -19.433 0.200 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.908 -18.235 2.394 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.654 -18.361 2.310 1.00 0.00 H new ATOM 0 HG SER A 5 -1.709 -20.067 3.565 1.00 0.00 H new ATOM 48 N SER A 6 -2.547 -20.683 -0.913 1.00 0.00 N ATOM 49 CA SER A 6 -3.591 -21.508 -1.509 1.00 0.00 C ATOM 50 C SER A 6 -4.672 -20.641 -2.146 1.00 0.00 C ATOM 51 O SER A 6 -5.863 -20.923 -2.022 1.00 0.00 O ATOM 52 CB SER A 6 -4.212 -22.424 -0.453 1.00 0.00 C ATOM 53 OG SER A 6 -3.252 -23.326 0.068 1.00 0.00 O ATOM 0 H SER A 6 -1.600 -20.921 -1.209 1.00 0.00 H new ATOM 0 HA SER A 6 -3.135 -22.120 -2.288 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.627 -21.823 0.356 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.039 -22.982 -0.892 1.00 0.00 H new ATOM 0 HG SER A 6 -3.674 -23.899 0.742 1.00 0.00 H new ATOM 59 N GLY A 7 -4.247 -19.582 -2.829 1.00 0.00 N ATOM 60 CA GLY A 7 -5.191 -18.688 -3.475 1.00 0.00 C ATOM 61 C GLY A 7 -6.133 -18.028 -2.488 1.00 0.00 C ATOM 62 O GLY A 7 -7.253 -18.496 -2.279 1.00 0.00 O ATOM 0 H GLY A 7 -3.266 -19.327 -2.946 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.644 -17.919 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.772 -19.247 -4.209 1.00 0.00 H new ATOM 66 N THR A 8 -5.680 -16.938 -1.877 1.00 0.00 N ATOM 67 CA THR A 8 -6.489 -16.215 -0.905 1.00 0.00 C ATOM 68 C THR A 8 -5.803 -14.925 -0.469 1.00 0.00 C ATOM 69 O THR A 8 -4.577 -14.826 -0.485 1.00 0.00 O ATOM 70 CB THR A 8 -6.775 -17.076 0.340 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.839 -16.495 1.104 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.532 -17.203 1.208 1.00 0.00 C ATOM 0 H THR A 8 -4.756 -16.537 -2.039 1.00 0.00 H new ATOM 0 HA THR A 8 -7.432 -15.974 -1.396 1.00 0.00 H new ATOM 0 HB THR A 8 -7.069 -18.071 0.006 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.016 -17.049 1.893 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.759 -17.815 2.081 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.733 -17.672 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.212 -16.213 1.533 1.00 0.00 H new ATOM 80 N GLY A 9 -6.603 -13.937 -0.080 1.00 0.00 N ATOM 81 CA GLY A 9 -6.054 -12.666 0.355 1.00 0.00 C ATOM 82 C GLY A 9 -6.171 -11.590 -0.706 1.00 0.00 C ATOM 83 O GLY A 9 -5.165 -11.132 -1.247 1.00 0.00 O ATOM 0 H GLY A 9 -7.621 -13.994 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.572 -12.340 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.005 -12.798 0.620 1.00 0.00 H new ATOM 87 N GLU A 10 -7.402 -11.187 -1.006 1.00 0.00 N ATOM 88 CA GLU A 10 -7.645 -10.160 -2.012 1.00 0.00 C ATOM 89 C GLU A 10 -7.936 -8.814 -1.356 1.00 0.00 C ATOM 90 O GLU A 10 -8.847 -8.693 -0.537 1.00 0.00 O ATOM 91 CB GLU A 10 -8.814 -10.564 -2.913 1.00 0.00 C ATOM 92 CG GLU A 10 -8.734 -9.981 -4.313 1.00 0.00 C ATOM 93 CD GLU A 10 -10.098 -9.809 -4.953 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.065 -9.513 -4.220 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.198 -9.970 -6.187 1.00 0.00 O ATOM 0 H GLU A 10 -8.246 -11.556 -0.567 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.745 -10.062 -2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.849 -11.651 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.747 -10.245 -2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.232 -9.014 -4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.123 -10.631 -4.939 1.00 0.00 H new ATOM 102 N LYS A 11 -7.154 -7.803 -1.722 1.00 0.00 N ATOM 103 CA LYS A 11 -7.326 -6.464 -1.171 1.00 0.00 C ATOM 104 C LYS A 11 -7.193 -5.406 -2.261 1.00 0.00 C ATOM 105 O LYS A 11 -6.282 -5.444 -3.089 1.00 0.00 O ATOM 106 CB LYS A 11 -6.296 -6.208 -0.069 1.00 0.00 C ATOM 107 CG LYS A 11 -4.881 -6.604 -0.454 1.00 0.00 C ATOM 108 CD LYS A 11 -4.608 -8.067 -0.143 1.00 0.00 C ATOM 109 CE LYS A 11 -4.208 -8.262 1.311 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.148 -9.703 1.681 1.00 0.00 N ATOM 0 H LYS A 11 -6.395 -7.886 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.328 -6.399 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.310 -5.149 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.588 -6.759 0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.728 -6.422 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.168 -5.978 0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.498 -8.658 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.814 -8.436 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.235 -7.802 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.923 -7.751 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.872 -9.794 2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.082 -10.137 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.448 -10.186 1.083 1.00 0.00 H new ATOM 124 N PRO A 12 -8.122 -4.438 -2.264 1.00 0.00 N ATOM 125 CA PRO A 12 -8.129 -3.350 -3.246 1.00 0.00 C ATOM 126 C PRO A 12 -6.973 -2.377 -3.041 1.00 0.00 C ATOM 127 O PRO A 12 -6.592 -1.648 -3.958 1.00 0.00 O ATOM 128 CB PRO A 12 -9.467 -2.652 -2.994 1.00 0.00 C ATOM 129 CG PRO A 12 -9.792 -2.959 -1.572 1.00 0.00 C ATOM 130 CD PRO A 12 -9.236 -4.331 -1.307 1.00 0.00 C ATOM 0 HA PRO A 12 -8.012 -3.720 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.390 -1.577 -3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.240 -3.024 -3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.348 -2.222 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.869 -2.935 -1.404 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.893 -4.434 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.984 -5.107 -1.472 1.00 0.00 H new ATOM 138 N TYR A 13 -6.420 -2.369 -1.833 1.00 0.00 N ATOM 139 CA TYR A 13 -5.308 -1.483 -1.508 1.00 0.00 C ATOM 140 C TYR A 13 -4.017 -2.274 -1.324 1.00 0.00 C ATOM 141 O TYR A 13 -3.924 -3.143 -0.456 1.00 0.00 O ATOM 142 CB TYR A 13 -5.618 -0.689 -0.238 1.00 0.00 C ATOM 143 CG TYR A 13 -6.919 0.078 -0.305 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.959 1.378 -0.793 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.110 -0.500 0.118 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.146 2.082 -0.855 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.302 0.196 0.058 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.315 1.486 -0.429 1.00 0.00 C ATOM 149 OH TYR A 13 -10.500 2.184 -0.491 1.00 0.00 O ATOM 0 H TYR A 13 -6.723 -2.966 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.173 -0.790 -2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.653 -1.374 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.803 0.010 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.046 1.847 -1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.104 -1.510 0.500 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.159 3.093 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.219 -0.268 0.391 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.229 1.622 -0.154 1.00 0.00 H new ATOM 159 N LYS A 14 -3.020 -1.967 -2.147 1.00 0.00 N ATOM 160 CA LYS A 14 -1.732 -2.646 -2.077 1.00 0.00 C ATOM 161 C LYS A 14 -0.585 -1.641 -2.113 1.00 0.00 C ATOM 162 O LYS A 14 -0.169 -1.197 -3.184 1.00 0.00 O ATOM 163 CB LYS A 14 -1.591 -3.638 -3.233 1.00 0.00 C ATOM 164 CG LYS A 14 -2.515 -4.838 -3.121 1.00 0.00 C ATOM 165 CD LYS A 14 -2.843 -5.419 -4.486 1.00 0.00 C ATOM 166 CE LYS A 14 -3.925 -4.614 -5.190 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.876 -4.792 -6.667 1.00 0.00 N ATOM 0 H LYS A 14 -3.080 -1.251 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.687 -3.189 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.793 -3.121 -4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.559 -3.987 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.046 -5.603 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.437 -4.543 -2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.943 -5.436 -5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.172 -6.452 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.904 -4.919 -4.820 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.808 -3.558 -4.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.629 -4.227 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.951 -4.477 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.013 -5.796 -6.900 1.00 0.00 H new ATOM 181 N CYS A 15 -0.076 -1.287 -0.937 1.00 0.00 N ATOM 182 CA CYS A 15 1.023 -0.336 -0.834 1.00 0.00 C ATOM 183 C CYS A 15 2.139 -0.686 -1.815 1.00 0.00 C ATOM 184 O CYS A 15 2.622 -1.817 -1.842 1.00 0.00 O ATOM 185 CB CYS A 15 1.573 -0.313 0.594 1.00 0.00 C ATOM 186 SG CYS A 15 2.474 1.212 1.019 1.00 0.00 S ATOM 0 H CYS A 15 -0.408 -1.645 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 15 0.640 0.653 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.746 -0.440 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.239 -1.165 0.729 1.00 0.00 H new ATOM 191 N GLU A 16 2.543 0.294 -2.617 1.00 0.00 N ATOM 192 CA GLU A 16 3.601 0.089 -3.599 1.00 0.00 C ATOM 193 C GLU A 16 4.971 0.374 -2.990 1.00 0.00 C ATOM 194 O GLU A 16 5.985 -0.167 -3.433 1.00 0.00 O ATOM 195 CB GLU A 16 3.376 0.986 -4.819 1.00 0.00 C ATOM 196 CG GLU A 16 2.348 0.440 -5.795 1.00 0.00 C ATOM 197 CD GLU A 16 2.891 -0.697 -6.638 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.757 -1.445 -6.140 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.448 -0.839 -7.797 1.00 0.00 O ATOM 0 H GLU A 16 2.154 1.237 -2.606 1.00 0.00 H new ATOM 0 HA GLU A 16 3.572 -0.954 -3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.056 1.971 -4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.324 1.120 -5.340 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.476 0.093 -5.242 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.011 1.244 -6.449 1.00 0.00 H new ATOM 206 N LYS A 17 4.993 1.226 -1.972 1.00 0.00 N ATOM 207 CA LYS A 17 6.237 1.584 -1.300 1.00 0.00 C ATOM 208 C LYS A 17 6.947 0.341 -0.772 1.00 0.00 C ATOM 209 O LYS A 17 8.150 0.170 -0.971 1.00 0.00 O ATOM 210 CB LYS A 17 5.959 2.552 -0.148 1.00 0.00 C ATOM 211 CG LYS A 17 5.667 3.972 -0.604 1.00 0.00 C ATOM 212 CD LYS A 17 5.024 4.792 0.502 1.00 0.00 C ATOM 213 CE LYS A 17 4.729 6.212 0.043 1.00 0.00 C ATOM 214 NZ LYS A 17 3.651 6.250 -0.983 1.00 0.00 N ATOM 0 H LYS A 17 4.163 1.682 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 17 6.886 2.071 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.111 2.183 0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.819 2.564 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.593 4.451 -0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.007 3.948 -1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.099 4.312 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.685 4.818 1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.436 6.817 0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.636 6.657 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.011 6.700 -1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.343 5.280 -1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.844 6.796 -0.619 1.00 0.00 H new ATOM 228 N CYS A 18 6.195 -0.524 -0.101 1.00 0.00 N ATOM 229 CA CYS A 18 6.751 -1.752 0.454 1.00 0.00 C ATOM 230 C CYS A 18 6.157 -2.978 -0.233 1.00 0.00 C ATOM 231 O CYS A 18 6.883 -3.858 -0.693 1.00 0.00 O ATOM 232 CB CYS A 18 6.489 -1.820 1.960 1.00 0.00 C ATOM 233 SG CYS A 18 4.752 -1.530 2.426 1.00 0.00 S ATOM 0 H CYS A 18 5.198 -0.397 0.072 1.00 0.00 H new ATOM 0 HA CYS A 18 7.827 -1.746 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.794 -2.800 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.116 -1.083 2.461 1.00 0.00 H new ATOM 238 N GLY A 19 4.830 -3.028 -0.299 1.00 0.00 N ATOM 239 CA GLY A 19 4.160 -4.149 -0.931 1.00 0.00 C ATOM 240 C GLY A 19 3.204 -4.858 0.008 1.00 0.00 C ATOM 241 O GLY A 19 3.127 -6.086 0.018 1.00 0.00 O ATOM 0 H GLY A 19 4.207 -2.312 0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.611 -3.795 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.906 -4.859 -1.289 1.00 0.00 H new ATOM 245 N LYS A 20 2.473 -4.082 0.801 1.00 0.00 N ATOM 246 CA LYS A 20 1.517 -4.642 1.749 1.00 0.00 C ATOM 247 C LYS A 20 0.095 -4.555 1.204 1.00 0.00 C ATOM 248 O LYS A 20 -0.123 -4.097 0.083 1.00 0.00 O ATOM 249 CB LYS A 20 1.606 -3.907 3.089 1.00 0.00 C ATOM 250 CG LYS A 20 2.769 -4.360 3.954 1.00 0.00 C ATOM 251 CD LYS A 20 2.551 -5.765 4.491 1.00 0.00 C ATOM 252 CE LYS A 20 3.694 -6.199 5.395 1.00 0.00 C ATOM 253 NZ LYS A 20 3.557 -5.642 6.769 1.00 0.00 N ATOM 0 H LYS A 20 2.524 -3.063 0.806 1.00 0.00 H new ATOM 0 HA LYS A 20 1.766 -5.692 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.698 -2.837 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.676 -4.056 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.690 -4.331 3.371 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.896 -3.667 4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.613 -5.803 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.458 -6.463 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.724 -7.287 5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.641 -5.874 4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.355 -5.961 7.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.554 -4.603 6.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.665 -5.972 7.190 1.00 0.00 H new ATOM 267 N GLY A 21 -0.870 -4.996 2.005 1.00 0.00 N ATOM 268 CA GLY A 21 -2.259 -4.958 1.585 1.00 0.00 C ATOM 269 C GLY A 21 -3.189 -4.517 2.698 1.00 0.00 C ATOM 270 O GLY A 21 -3.046 -4.948 3.843 1.00 0.00 O ATOM 0 H GLY A 21 -0.715 -5.379 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.361 -4.278 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.557 -5.947 1.237 1.00 0.00 H new ATOM 274 N TYR A 22 -4.143 -3.656 2.363 1.00 0.00 N ATOM 275 CA TYR A 22 -5.098 -3.154 3.343 1.00 0.00 C ATOM 276 C TYR A 22 -6.524 -3.233 2.806 1.00 0.00 C ATOM 277 O TYR A 22 -6.738 -3.380 1.604 1.00 0.00 O ATOM 278 CB TYR A 22 -4.762 -1.709 3.719 1.00 0.00 C ATOM 279 CG TYR A 22 -3.423 -1.558 4.406 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.237 -1.676 3.692 1.00 0.00 C ATOM 281 CD2 TYR A 22 -3.345 -1.295 5.768 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.012 -1.539 4.315 1.00 0.00 C ATOM 283 CE2 TYR A 22 -2.124 -1.155 6.399 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.961 -1.279 5.668 1.00 0.00 C ATOM 285 OH TYR A 22 0.258 -1.140 6.292 1.00 0.00 O ATOM 0 H TYR A 22 -4.276 -3.291 1.420 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.030 -3.780 4.233 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.769 -1.097 2.817 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.543 -1.322 4.374 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.274 -1.878 2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.254 -1.198 6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.099 -1.635 3.746 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.080 -0.950 7.458 1.00 0.00 H new ATOM 0 HH TYR A 22 0.119 -0.958 7.245 1.00 0.00 H new ATOM 295 N ASN A 23 -7.495 -3.133 3.707 1.00 0.00 N ATOM 296 CA ASN A 23 -8.901 -3.193 3.325 1.00 0.00 C ATOM 297 C ASN A 23 -9.463 -1.793 3.095 1.00 0.00 C ATOM 298 O ASN A 23 -10.245 -1.571 2.171 1.00 0.00 O ATOM 299 CB ASN A 23 -9.715 -3.909 4.405 1.00 0.00 C ATOM 300 CG ASN A 23 -11.187 -4.001 4.054 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.605 -4.884 3.305 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.982 -3.085 4.596 1.00 0.00 N ATOM 0 H ASN A 23 -7.334 -3.010 4.707 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.974 -3.753 2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.316 -4.913 4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.602 -3.380 5.351 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.982 -3.096 4.397 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.592 -2.371 5.211 1.00 0.00 H new ATOM 309 N SER A 24 -9.057 -0.852 3.942 1.00 0.00 N ATOM 310 CA SER A 24 -9.522 0.526 3.833 1.00 0.00 C ATOM 311 C SER A 24 -8.470 1.402 3.159 1.00 0.00 C ATOM 312 O SER A 24 -7.322 0.993 2.986 1.00 0.00 O ATOM 313 CB SER A 24 -9.856 1.084 5.218 1.00 0.00 C ATOM 314 OG SER A 24 -8.698 1.160 6.031 1.00 0.00 O ATOM 0 H SER A 24 -8.408 -1.019 4.711 1.00 0.00 H new ATOM 0 HA SER A 24 -10.423 0.533 3.219 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.299 2.075 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.601 0.450 5.699 1.00 0.00 H new ATOM 0 HG SER A 24 -8.938 1.521 6.910 1.00 0.00 H new ATOM 320 N LYS A 25 -8.871 2.612 2.782 1.00 0.00 N ATOM 321 CA LYS A 25 -7.965 3.549 2.128 1.00 0.00 C ATOM 322 C LYS A 25 -7.241 4.413 3.155 1.00 0.00 C ATOM 323 O LYS A 25 -6.067 4.743 2.987 1.00 0.00 O ATOM 324 CB LYS A 25 -8.737 4.439 1.151 1.00 0.00 C ATOM 325 CG LYS A 25 -9.750 5.347 1.826 1.00 0.00 C ATOM 326 CD LYS A 25 -9.135 6.684 2.205 1.00 0.00 C ATOM 327 CE LYS A 25 -9.281 7.702 1.084 1.00 0.00 C ATOM 328 NZ LYS A 25 -8.513 8.947 1.363 1.00 0.00 N ATOM 0 H LYS A 25 -9.818 2.966 2.918 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.223 2.972 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.029 5.051 0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.253 3.808 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.595 5.511 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.140 4.858 2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.614 7.064 3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.079 6.547 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.935 7.264 0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.335 7.947 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.468 9.528 0.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.985 9.484 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.549 8.700 1.664 1.00 0.00 H new ATOM 342 N PHE A 26 -7.948 4.774 4.221 1.00 0.00 N ATOM 343 CA PHE A 26 -7.372 5.599 5.277 1.00 0.00 C ATOM 344 C PHE A 26 -6.139 4.930 5.878 1.00 0.00 C ATOM 345 O PHE A 26 -5.056 5.513 5.907 1.00 0.00 O ATOM 346 CB PHE A 26 -8.409 5.861 6.371 1.00 0.00 C ATOM 347 CG PHE A 26 -8.072 7.034 7.247 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.100 6.925 8.229 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.727 8.245 7.089 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.788 8.002 9.037 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.418 9.325 7.893 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.448 9.204 8.870 1.00 0.00 C ATOM 0 H PHE A 26 -8.920 4.508 4.376 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.070 6.550 4.838 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.380 6.032 5.907 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.504 4.970 6.991 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.581 5.988 8.364 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.488 8.346 6.329 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.029 7.904 9.799 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.934 10.264 7.758 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.207 10.047 9.501 1.00 0.00 H new ATOM 362 N ASN A 27 -6.314 3.703 6.358 1.00 0.00 N ATOM 363 CA ASN A 27 -5.216 2.955 6.960 1.00 0.00 C ATOM 364 C ASN A 27 -3.961 3.040 6.097 1.00 0.00 C ATOM 365 O ASN A 27 -2.855 3.225 6.606 1.00 0.00 O ATOM 366 CB ASN A 27 -5.616 1.491 7.155 1.00 0.00 C ATOM 367 CG ASN A 27 -4.856 0.829 8.288 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.948 1.422 8.870 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.224 -0.406 8.605 1.00 0.00 N ATOM 0 H ASN A 27 -7.205 3.206 6.342 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.997 3.398 7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.686 1.433 7.356 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.436 0.942 6.231 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.748 -0.902 9.359 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.983 -0.859 8.095 1.00 0.00 H new ATOM 376 N LEU A 28 -4.141 2.905 4.787 1.00 0.00 N ATOM 377 CA LEU A 28 -3.023 2.968 3.852 1.00 0.00 C ATOM 378 C LEU A 28 -2.382 4.352 3.861 1.00 0.00 C ATOM 379 O LEU A 28 -1.181 4.490 4.093 1.00 0.00 O ATOM 380 CB LEU A 28 -3.495 2.622 2.439 1.00 0.00 C ATOM 381 CG LEU A 28 -2.488 2.869 1.315 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.436 1.771 1.290 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.199 2.959 -0.028 1.00 0.00 C ATOM 0 H LEU A 28 -5.049 2.751 4.349 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.276 2.240 4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.779 1.570 2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.395 3.199 2.227 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.988 3.819 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.728 1.964 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.906 1.754 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.919 0.808 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.467 3.135 -0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.726 2.025 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.914 3.781 -0.007 1.00 0.00 H new ATOM 395 N ASP A 29 -3.192 5.375 3.609 1.00 0.00 N ATOM 396 CA ASP A 29 -2.704 6.749 3.592 1.00 0.00 C ATOM 397 C ASP A 29 -1.724 6.993 4.734 1.00 0.00 C ATOM 398 O ASP A 29 -0.590 7.416 4.512 1.00 0.00 O ATOM 399 CB ASP A 29 -3.875 7.729 3.690 1.00 0.00 C ATOM 400 CG ASP A 29 -4.425 8.112 2.330 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.682 7.991 1.333 1.00 0.00 O ATOM 402 OD2 ASP A 29 -5.599 8.531 2.262 1.00 0.00 O ATOM 0 H ASP A 29 -4.189 5.279 3.414 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.181 6.911 2.649 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.670 7.282 4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.550 8.628 4.213 1.00 0.00 H new ATOM 407 N MET A 30 -2.170 6.724 5.957 1.00 0.00 N ATOM 408 CA MET A 30 -1.331 6.914 7.135 1.00 0.00 C ATOM 409 C MET A 30 -0.094 6.025 7.070 1.00 0.00 C ATOM 410 O MET A 30 1.018 6.469 7.358 1.00 0.00 O ATOM 411 CB MET A 30 -2.125 6.612 8.407 1.00 0.00 C ATOM 412 CG MET A 30 -2.892 7.810 8.944 1.00 0.00 C ATOM 413 SD MET A 30 -1.811 9.068 9.650 1.00 0.00 S ATOM 414 CE MET A 30 -2.979 10.007 10.630 1.00 0.00 C ATOM 0 H MET A 30 -3.107 6.374 6.158 1.00 0.00 H new ATOM 0 HA MET A 30 -1.008 7.955 7.156 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.827 5.803 8.204 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.441 6.255 9.176 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.479 8.251 8.138 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.597 7.474 9.705 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.460 10.824 11.131 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.755 10.413 9.981 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.435 9.356 11.376 1.00 0.00 H new ATOM 424 N HIS A 31 -0.294 4.766 6.692 1.00 0.00 N ATOM 425 CA HIS A 31 0.807 3.814 6.589 1.00 0.00 C ATOM 426 C HIS A 31 1.948 4.390 5.756 1.00 0.00 C ATOM 427 O HIS A 31 3.110 4.335 6.157 1.00 0.00 O ATOM 428 CB HIS A 31 0.319 2.504 5.971 1.00 0.00 C ATOM 429 CG HIS A 31 1.429 1.605 5.519 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.440 1.179 6.355 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.683 1.050 4.311 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.268 0.402 5.680 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.831 0.307 4.438 1.00 0.00 N ATOM 0 H HIS A 31 -1.208 4.381 6.452 1.00 0.00 H new ATOM 0 HA HIS A 31 1.179 3.616 7.594 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.293 1.973 6.700 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.324 2.730 5.120 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.534 1.425 7.340 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.093 1.169 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.152 -0.075 6.077 1.00 0.00 H new ATOM 441 N GLN A 32 1.607 4.942 4.596 1.00 0.00 N ATOM 442 CA GLN A 32 2.604 5.526 3.707 1.00 0.00 C ATOM 443 C GLN A 32 3.641 6.318 4.497 1.00 0.00 C ATOM 444 O GLN A 32 4.840 6.227 4.233 1.00 0.00 O ATOM 445 CB GLN A 32 1.929 6.433 2.676 1.00 0.00 C ATOM 446 CG GLN A 32 1.022 5.687 1.711 1.00 0.00 C ATOM 447 CD GLN A 32 0.232 6.619 0.813 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.789 7.536 0.208 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.072 6.389 0.722 1.00 0.00 N ATOM 0 H GLN A 32 0.649 4.997 4.250 1.00 0.00 H new ATOM 0 HA GLN A 32 3.113 4.713 3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.345 7.191 3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.697 6.958 2.108 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.624 5.019 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.331 5.062 2.277 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.491 5.618 1.241 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.655 6.984 0.133 1.00 0.00 H new ATOM 458 N LYS A 33 3.171 7.095 5.467 1.00 0.00 N ATOM 459 CA LYS A 33 4.056 7.903 6.297 1.00 0.00 C ATOM 460 C LYS A 33 5.203 7.062 6.848 1.00 0.00 C ATOM 461 O LYS A 33 6.355 7.497 6.862 1.00 0.00 O ATOM 462 CB LYS A 33 3.273 8.534 7.450 1.00 0.00 C ATOM 463 CG LYS A 33 2.067 9.340 6.997 1.00 0.00 C ATOM 464 CD LYS A 33 2.484 10.609 6.272 1.00 0.00 C ATOM 465 CE LYS A 33 1.413 11.684 6.371 1.00 0.00 C ATOM 466 NZ LYS A 33 1.285 12.215 7.756 1.00 0.00 N ATOM 0 H LYS A 33 2.181 7.182 5.698 1.00 0.00 H new ATOM 0 HA LYS A 33 4.475 8.694 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.940 7.746 8.126 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.940 9.182 8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.448 8.731 6.339 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.455 9.598 7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.416 10.982 6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.679 10.383 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.654 12.500 5.690 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.456 11.273 6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.832 13.151 7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.704 11.566 8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.229 12.300 8.184 1.00 0.00 H new ATOM 480 N VAL A 34 4.881 5.854 7.300 1.00 0.00 N ATOM 481 CA VAL A 34 5.885 4.951 7.850 1.00 0.00 C ATOM 482 C VAL A 34 7.162 4.977 7.018 1.00 0.00 C ATOM 483 O VAL A 34 8.267 5.036 7.559 1.00 0.00 O ATOM 484 CB VAL A 34 5.361 3.504 7.920 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.436 2.571 8.454 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.107 3.434 8.779 1.00 0.00 C ATOM 0 H VAL A 34 3.933 5.478 7.296 1.00 0.00 H new ATOM 0 HA VAL A 34 6.105 5.299 8.859 1.00 0.00 H new ATOM 0 HB VAL A 34 5.103 3.180 6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.047 1.554 8.496 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.304 2.601 7.795 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.729 2.889 9.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.750 2.405 8.818 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.337 3.777 9.788 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.334 4.070 8.347 1.00 0.00 H new ATOM 496 N HIS A 35 7.004 4.934 5.699 1.00 0.00 N ATOM 497 CA HIS A 35 8.145 4.954 4.791 1.00 0.00 C ATOM 498 C HIS A 35 8.723 6.362 4.675 1.00 0.00 C ATOM 499 O HIS A 35 8.441 7.083 3.717 1.00 0.00 O ATOM 500 CB HIS A 35 7.734 4.443 3.410 1.00 0.00 C ATOM 501 CG HIS A 35 6.874 3.218 3.456 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.354 1.975 3.810 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.557 3.051 3.192 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.369 1.095 3.760 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.268 1.723 3.388 1.00 0.00 N ATOM 0 H HIS A 35 6.097 4.885 5.235 1.00 0.00 H new ATOM 0 HA HIS A 35 8.914 4.297 5.199 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.198 5.233 2.884 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.631 4.225 2.830 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.318 1.767 4.070 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.863 3.819 2.885 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.450 0.042 3.985 1.00 0.00 H new ATOM 513 N THR A 36 9.531 6.748 5.657 1.00 0.00 N ATOM 514 CA THR A 36 10.146 8.069 5.666 1.00 0.00 C ATOM 515 C THR A 36 11.512 8.036 6.343 1.00 0.00 C ATOM 516 O THR A 36 11.628 7.664 7.510 1.00 0.00 O ATOM 517 CB THR A 36 9.254 9.099 6.385 1.00 0.00 C ATOM 518 OG1 THR A 36 8.860 8.595 7.666 1.00 0.00 O ATOM 519 CG2 THR A 36 8.019 9.417 5.557 1.00 0.00 C ATOM 0 H THR A 36 9.775 6.164 6.457 1.00 0.00 H new ATOM 0 HA THR A 36 10.267 8.368 4.625 1.00 0.00 H new ATOM 0 HB THR A 36 9.829 10.016 6.517 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.991 8.150 7.589 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.405 10.146 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.322 9.828 4.594 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.443 8.505 5.398 1.00 0.00 H new ATOM 527 N GLY A 37 12.544 8.427 5.603 1.00 0.00 N ATOM 528 CA GLY A 37 13.888 8.435 6.149 1.00 0.00 C ATOM 529 C GLY A 37 14.732 7.288 5.629 1.00 0.00 C ATOM 530 O GLY A 37 15.287 6.515 6.408 1.00 0.00 O ATOM 0 H GLY A 37 12.473 8.739 4.634 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.372 9.380 5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.835 8.380 7.236 1.00 0.00 H new ATOM 534 N GLU A 38 14.828 7.178 4.308 1.00 0.00 N ATOM 535 CA GLU A 38 15.609 6.116 3.685 1.00 0.00 C ATOM 536 C GLU A 38 16.827 6.686 2.965 1.00 0.00 C ATOM 537 O GLU A 38 16.730 7.686 2.254 1.00 0.00 O ATOM 538 CB GLU A 38 14.743 5.327 2.699 1.00 0.00 C ATOM 539 CG GLU A 38 14.218 6.165 1.546 1.00 0.00 C ATOM 540 CD GLU A 38 15.236 6.331 0.434 1.00 0.00 C ATOM 541 OE1 GLU A 38 15.992 5.372 0.173 1.00 0.00 O ATOM 542 OE2 GLU A 38 15.275 7.420 -0.175 1.00 0.00 O ATOM 0 H GLU A 38 14.375 7.811 3.649 1.00 0.00 H new ATOM 0 HA GLU A 38 15.955 5.446 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.326 4.498 2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.899 4.893 3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.319 5.699 1.143 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.929 7.148 1.918 1.00 0.00 H new ATOM 549 N ARG A 39 17.974 6.042 3.156 1.00 0.00 N ATOM 550 CA ARG A 39 19.213 6.486 2.527 1.00 0.00 C ATOM 551 C ARG A 39 18.950 7.009 1.117 1.00 0.00 C ATOM 552 O ARG A 39 18.103 6.496 0.386 1.00 0.00 O ATOM 553 CB ARG A 39 20.223 5.339 2.476 1.00 0.00 C ATOM 554 CG ARG A 39 20.935 5.095 3.797 1.00 0.00 C ATOM 555 CD ARG A 39 21.936 6.198 4.102 1.00 0.00 C ATOM 556 NE ARG A 39 22.605 5.991 5.383 1.00 0.00 N ATOM 557 CZ ARG A 39 23.624 5.155 5.554 1.00 0.00 C ATOM 558 NH1 ARG A 39 24.088 4.453 4.530 1.00 0.00 N ATOM 559 NH2 ARG A 39 24.180 5.022 6.751 1.00 0.00 N ATOM 0 H ARG A 39 18.071 5.212 3.741 1.00 0.00 H new ATOM 0 HA ARG A 39 19.625 7.298 3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.708 4.426 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.965 5.554 1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.202 5.035 4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.449 4.135 3.762 1.00 0.00 H new ATOM 0 HD2 ARG A 39 22.681 6.242 3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 39 21.424 7.160 4.112 1.00 0.00 H new ATOM 0 HE ARG A 39 22.272 6.517 6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 39 23.663 4.554 3.608 1.00 0.00 H new ATOM 0 HH12 ARG A 39 24.870 3.812 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 39 23.826 5.561 7.541 1.00 0.00 H new ATOM 0 HH22 ARG A 39 24.962 4.380 6.882 1.00 0.00 H new ATOM 573 N PRO A 40 19.692 8.056 0.726 1.00 0.00 N ATOM 574 CA PRO A 40 19.558 8.671 -0.597 1.00 0.00 C ATOM 575 C PRO A 40 20.070 7.766 -1.712 1.00 0.00 C ATOM 576 O PRO A 40 19.925 8.079 -2.894 1.00 0.00 O ATOM 577 CB PRO A 40 20.421 9.931 -0.492 1.00 0.00 C ATOM 578 CG PRO A 40 21.422 9.617 0.566 1.00 0.00 C ATOM 579 CD PRO A 40 20.721 8.718 1.546 1.00 0.00 C ATOM 0 HA PRO A 40 18.517 8.871 -0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.906 10.159 -1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.821 10.801 -0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.297 9.125 0.142 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.773 10.527 1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.406 7.996 1.991 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.279 9.284 2.366 1.00 0.00 H new ATOM 587 N SER A 41 20.668 6.643 -1.329 1.00 0.00 N ATOM 588 CA SER A 41 21.205 5.693 -2.297 1.00 0.00 C ATOM 589 C SER A 41 20.108 4.769 -2.817 1.00 0.00 C ATOM 590 O SER A 41 20.036 3.600 -2.441 1.00 0.00 O ATOM 591 CB SER A 41 22.326 4.867 -1.665 1.00 0.00 C ATOM 592 OG SER A 41 23.384 5.699 -1.220 1.00 0.00 O ATOM 0 H SER A 41 20.793 6.368 -0.355 1.00 0.00 H new ATOM 0 HA SER A 41 21.609 6.258 -3.137 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.931 4.295 -0.825 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.705 4.148 -2.391 1.00 0.00 H new ATOM 0 HG SER A 41 24.087 5.147 -0.818 1.00 0.00 H new ATOM 598 N GLY A 42 19.254 5.303 -3.685 1.00 0.00 N ATOM 599 CA GLY A 42 18.172 4.514 -4.243 1.00 0.00 C ATOM 600 C GLY A 42 17.834 4.916 -5.665 1.00 0.00 C ATOM 601 O GLY A 42 16.739 5.399 -5.952 1.00 0.00 O ATOM 0 H GLY A 42 19.293 6.269 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.448 3.460 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.286 4.624 -3.617 1.00 0.00 H new ATOM 605 N PRO A 43 18.791 4.717 -6.583 1.00 0.00 N ATOM 606 CA PRO A 43 18.613 5.057 -7.998 1.00 0.00 C ATOM 607 C PRO A 43 17.618 4.136 -8.694 1.00 0.00 C ATOM 608 O PRO A 43 17.355 4.280 -9.888 1.00 0.00 O ATOM 609 CB PRO A 43 20.015 4.872 -8.586 1.00 0.00 C ATOM 610 CG PRO A 43 20.677 3.888 -7.684 1.00 0.00 C ATOM 611 CD PRO A 43 20.121 4.146 -6.311 1.00 0.00 C ATOM 0 HA PRO A 43 18.210 6.061 -8.129 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.969 4.502 -9.610 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.561 5.815 -8.612 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.471 2.866 -8.003 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.760 4.014 -7.697 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.052 3.229 -5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.747 4.837 -5.747 1.00 0.00 H new ATOM 619 N SER A 44 17.066 3.191 -7.941 1.00 0.00 N ATOM 620 CA SER A 44 16.100 2.244 -8.487 1.00 0.00 C ATOM 621 C SER A 44 16.782 1.257 -9.430 1.00 0.00 C ATOM 622 O SER A 44 16.321 1.031 -10.549 1.00 0.00 O ATOM 623 CB SER A 44 14.987 2.988 -9.227 1.00 0.00 C ATOM 624 OG SER A 44 13.814 2.197 -9.312 1.00 0.00 O ATOM 0 H SER A 44 17.271 3.060 -6.950 1.00 0.00 H new ATOM 0 HA SER A 44 15.665 1.687 -7.657 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.763 3.921 -8.710 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.325 3.251 -10.229 1.00 0.00 H new ATOM 0 HG SER A 44 13.117 2.695 -9.788 1.00 0.00 H new ATOM 630 N SER A 45 17.882 0.671 -8.969 1.00 0.00 N ATOM 631 CA SER A 45 18.631 -0.289 -9.772 1.00 0.00 C ATOM 632 C SER A 45 18.110 -1.706 -9.549 1.00 0.00 C ATOM 633 O SER A 45 17.869 -2.447 -10.501 1.00 0.00 O ATOM 634 CB SER A 45 20.120 -0.222 -9.428 1.00 0.00 C ATOM 635 OG SER A 45 20.757 0.833 -10.127 1.00 0.00 O ATOM 0 H SER A 45 18.275 0.844 -8.044 1.00 0.00 H new ATOM 0 HA SER A 45 18.496 -0.031 -10.822 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.242 -0.078 -8.355 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.598 -1.169 -9.679 1.00 0.00 H new ATOM 0 HG SER A 45 21.707 0.856 -9.889 1.00 0.00 H new ATOM 641 N GLY A 46 17.938 -2.075 -8.284 1.00 0.00 N ATOM 642 CA GLY A 46 17.447 -3.401 -7.958 1.00 0.00 C ATOM 643 C GLY A 46 18.553 -4.334 -7.505 1.00 0.00 C ATOM 644 O GLY A 46 19.203 -4.947 -8.350 1.00 0.00 O ATOM 0 H GLY A 46 18.130 -1.479 -7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.696 -3.324 -7.172 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.952 -3.826 -8.831 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 3.956 0.497 2.688 1.00 0.00 ZN