USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 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 50:sc= 0.723 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= -1.99 (180deg=-2.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0143 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 -178:sc= -5.66! USER MOD Single : A 23 ASN : amide:sc= -1.04 K(o=-1,f=-5.4!) USER MOD Single : A 27 ASN : amide:sc= -0.89 X(o=-0.89,f=-1.4) USER MOD Single : A 30 MET CE :methyl -174:sc= 0 (180deg=-0.03) USER MOD Single : A 32 GLN : amide:sc= -0.074 K(o=-0.074,f=-1.2) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -177:sc= -0.0731 (180deg=-0.092) USER MOD Single : A 40 THR OG1 : rot 180:sc= 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=-0.00475 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.755 -0.596 -3.131 1.00 0.00 N ATOM 2 CA GLY A 1 -1.043 0.322 -4.217 1.00 0.00 C ATOM 3 C GLY A 1 -0.906 1.773 -3.802 1.00 0.00 C ATOM 4 O GLY A 1 -1.534 2.212 -2.839 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.863 -1.575 -3.466 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.220 -0.448 -2.801 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.416 -0.424 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.367 0.120 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.056 0.145 -4.579 1.00 0.00 H new ATOM 8 N SER A 2 -0.080 2.519 -4.529 1.00 0.00 N ATOM 9 CA SER A 2 0.142 3.929 -4.227 1.00 0.00 C ATOM 10 C SER A 2 0.060 4.775 -5.494 1.00 0.00 C ATOM 11 O SER A 2 0.067 4.249 -6.607 1.00 0.00 O ATOM 12 CB SER A 2 1.505 4.120 -3.559 1.00 0.00 C ATOM 13 OG SER A 2 1.467 3.722 -2.199 1.00 0.00 O ATOM 0 H SER A 2 0.446 2.171 -5.331 1.00 0.00 H new ATOM 0 HA SER A 2 -0.640 4.257 -3.541 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.259 3.539 -4.090 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.803 5.166 -3.627 1.00 0.00 H new ATOM 0 HG SER A 2 2.350 3.852 -1.795 1.00 0.00 H new ATOM 19 N SER A 3 -0.017 6.090 -5.316 1.00 0.00 N ATOM 20 CA SER A 3 -0.104 7.010 -6.443 1.00 0.00 C ATOM 21 C SER A 3 1.062 7.993 -6.433 1.00 0.00 C ATOM 22 O SER A 3 1.609 8.315 -5.379 1.00 0.00 O ATOM 23 CB SER A 3 -1.430 7.773 -6.405 1.00 0.00 C ATOM 24 OG SER A 3 -1.622 8.522 -7.593 1.00 0.00 O ATOM 0 H SER A 3 -0.021 6.542 -4.402 1.00 0.00 H new ATOM 0 HA SER A 3 -0.056 6.426 -7.362 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.254 7.071 -6.277 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.444 8.441 -5.544 1.00 0.00 H new ATOM 0 HG SER A 3 -2.477 8.999 -7.545 1.00 0.00 H new ATOM 30 N GLY A 4 1.439 8.467 -7.617 1.00 0.00 N ATOM 31 CA GLY A 4 2.538 9.409 -7.724 1.00 0.00 C ATOM 32 C GLY A 4 2.287 10.684 -6.944 1.00 0.00 C ATOM 33 O GLY A 4 1.653 10.661 -5.889 1.00 0.00 O ATOM 0 H GLY A 4 1.003 8.215 -8.504 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.452 8.939 -7.361 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.701 9.655 -8.773 1.00 0.00 H new ATOM 37 N SER A 5 2.786 11.802 -7.464 1.00 0.00 N ATOM 38 CA SER A 5 2.616 13.092 -6.807 1.00 0.00 C ATOM 39 C SER A 5 2.700 14.232 -7.818 1.00 0.00 C ATOM 40 O SER A 5 3.567 14.239 -8.692 1.00 0.00 O ATOM 41 CB SER A 5 3.678 13.279 -5.721 1.00 0.00 C ATOM 42 OG SER A 5 4.980 13.068 -6.240 1.00 0.00 O ATOM 0 H SER A 5 3.311 11.839 -8.338 1.00 0.00 H new ATOM 0 HA SER A 5 1.628 13.110 -6.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.607 14.285 -5.307 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.492 12.584 -4.902 1.00 0.00 H new ATOM 0 HG SER A 5 5.641 13.195 -5.527 1.00 0.00 H new ATOM 48 N SER A 6 1.792 15.194 -7.692 1.00 0.00 N ATOM 49 CA SER A 6 1.759 16.338 -8.596 1.00 0.00 C ATOM 50 C SER A 6 1.830 17.648 -7.817 1.00 0.00 C ATOM 51 O SER A 6 0.808 18.193 -7.403 1.00 0.00 O ATOM 52 CB SER A 6 0.489 16.305 -9.448 1.00 0.00 C ATOM 53 OG SER A 6 -0.671 16.299 -8.634 1.00 0.00 O ATOM 0 H SER A 6 1.069 15.204 -6.973 1.00 0.00 H new ATOM 0 HA SER A 6 2.628 16.278 -9.251 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.468 17.171 -10.109 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.496 15.419 -10.083 1.00 0.00 H new ATOM 0 HG SER A 6 -0.610 17.020 -7.973 1.00 0.00 H new ATOM 59 N GLY A 7 3.046 18.149 -7.623 1.00 0.00 N ATOM 60 CA GLY A 7 3.229 19.391 -6.895 1.00 0.00 C ATOM 61 C GLY A 7 4.497 19.395 -6.065 1.00 0.00 C ATOM 62 O GLY A 7 4.906 18.360 -5.539 1.00 0.00 O ATOM 0 H GLY A 7 3.908 17.717 -7.957 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.258 20.221 -7.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.371 19.556 -6.243 1.00 0.00 H new ATOM 66 N SER A 8 5.123 20.562 -5.948 1.00 0.00 N ATOM 67 CA SER A 8 6.355 20.695 -5.180 1.00 0.00 C ATOM 68 C SER A 8 6.081 20.562 -3.685 1.00 0.00 C ATOM 69 O SER A 8 6.828 19.902 -2.962 1.00 0.00 O ATOM 70 CB SER A 8 7.019 22.043 -5.470 1.00 0.00 C ATOM 71 OG SER A 8 7.530 22.086 -6.791 1.00 0.00 O ATOM 0 H SER A 8 4.797 21.429 -6.375 1.00 0.00 H new ATOM 0 HA SER A 8 7.029 19.893 -5.481 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.295 22.846 -5.330 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.827 22.215 -4.758 1.00 0.00 H new ATOM 0 HG SER A 8 7.948 22.958 -6.952 1.00 0.00 H new ATOM 77 N VAL A 9 5.004 21.194 -3.228 1.00 0.00 N ATOM 78 CA VAL A 9 4.630 21.146 -1.820 1.00 0.00 C ATOM 79 C VAL A 9 4.463 19.707 -1.345 1.00 0.00 C ATOM 80 O VAL A 9 3.762 18.913 -1.972 1.00 0.00 O ATOM 81 CB VAL A 9 3.321 21.915 -1.561 1.00 0.00 C ATOM 82 CG1 VAL A 9 2.176 21.303 -2.353 1.00 0.00 C ATOM 83 CG2 VAL A 9 3.001 21.936 -0.074 1.00 0.00 C ATOM 0 H VAL A 9 4.376 21.745 -3.813 1.00 0.00 H new ATOM 0 HA VAL A 9 5.438 21.619 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 9 3.452 22.944 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.260 21.860 -2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.406 21.346 -3.418 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.040 20.264 -2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.073 22.483 0.091 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.889 20.914 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.812 22.425 0.466 1.00 0.00 H new ATOM 93 N GLU A 10 5.111 19.378 -0.231 1.00 0.00 N ATOM 94 CA GLU A 10 5.034 18.034 0.328 1.00 0.00 C ATOM 95 C GLU A 10 4.082 17.994 1.521 1.00 0.00 C ATOM 96 O GLU A 10 4.028 18.931 2.318 1.00 0.00 O ATOM 97 CB GLU A 10 6.423 17.554 0.754 1.00 0.00 C ATOM 98 CG GLU A 10 7.350 17.260 -0.414 1.00 0.00 C ATOM 99 CD GLU A 10 8.815 17.360 -0.035 1.00 0.00 C ATOM 100 OE1 GLU A 10 9.233 18.436 0.441 1.00 0.00 O ATOM 101 OE2 GLU A 10 9.543 16.361 -0.216 1.00 0.00 O ATOM 0 H GLU A 10 5.694 20.024 0.301 1.00 0.00 H new ATOM 0 HA GLU A 10 4.649 17.369 -0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.881 18.312 1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.317 16.653 1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.144 16.259 -0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.140 17.958 -1.225 1.00 0.00 H new ATOM 108 N LYS A 11 3.333 16.904 1.636 1.00 0.00 N ATOM 109 CA LYS A 11 2.383 16.739 2.730 1.00 0.00 C ATOM 110 C LYS A 11 3.109 16.488 4.048 1.00 0.00 C ATOM 111 O LYS A 11 4.146 15.825 4.096 1.00 0.00 O ATOM 112 CB LYS A 11 1.427 15.582 2.434 1.00 0.00 C ATOM 113 CG LYS A 11 1.030 15.480 0.971 1.00 0.00 C ATOM 114 CD LYS A 11 -0.362 14.893 0.810 1.00 0.00 C ATOM 115 CE LYS A 11 -1.427 15.978 0.806 1.00 0.00 C ATOM 116 NZ LYS A 11 -1.309 16.875 1.989 1.00 0.00 N ATOM 0 H LYS A 11 3.365 16.120 0.984 1.00 0.00 H new ATOM 0 HA LYS A 11 1.809 17.661 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.896 14.647 2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.528 15.701 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.064 16.469 0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.751 14.859 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.414 14.327 -0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.558 14.192 1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.341 16.568 -0.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.415 15.517 0.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.111 17.537 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.314 16.305 2.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.419 17.411 1.931 1.00 0.00 H new ATOM 130 N PRO A 12 2.554 17.027 5.143 1.00 0.00 N ATOM 131 CA PRO A 12 3.132 16.872 6.481 1.00 0.00 C ATOM 132 C PRO A 12 3.011 15.444 7.003 1.00 0.00 C ATOM 133 O PRO A 12 3.931 14.924 7.634 1.00 0.00 O ATOM 134 CB PRO A 12 2.299 17.827 7.340 1.00 0.00 C ATOM 135 CG PRO A 12 0.997 17.943 6.624 1.00 0.00 C ATOM 136 CD PRO A 12 1.319 17.828 5.159 1.00 0.00 C ATOM 0 HA PRO A 12 4.200 17.089 6.491 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.163 17.436 8.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.785 18.798 7.438 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.309 17.157 6.935 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.514 18.895 6.844 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.516 17.339 4.608 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.469 18.806 4.702 1.00 0.00 H new ATOM 144 N TYR A 13 1.872 14.816 6.736 1.00 0.00 N ATOM 145 CA TYR A 13 1.630 13.449 7.181 1.00 0.00 C ATOM 146 C TYR A 13 1.877 12.456 6.048 1.00 0.00 C ATOM 147 O TYR A 13 1.650 12.762 4.877 1.00 0.00 O ATOM 148 CB TYR A 13 0.198 13.304 7.698 1.00 0.00 C ATOM 149 CG TYR A 13 -0.202 14.379 8.683 1.00 0.00 C ATOM 150 CD1 TYR A 13 0.036 14.227 10.043 1.00 0.00 C ATOM 151 CD2 TYR A 13 -0.816 15.549 8.252 1.00 0.00 C ATOM 152 CE1 TYR A 13 -0.328 15.207 10.946 1.00 0.00 C ATOM 153 CE2 TYR A 13 -1.183 16.535 9.147 1.00 0.00 C ATOM 154 CZ TYR A 13 -0.937 16.359 10.493 1.00 0.00 C ATOM 155 OH TYR A 13 -1.300 17.338 11.389 1.00 0.00 O ATOM 0 H TYR A 13 1.101 15.232 6.213 1.00 0.00 H new ATOM 0 HA TYR A 13 2.325 13.229 7.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.489 13.325 6.852 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.089 12.329 8.173 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.514 13.327 10.401 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.010 15.690 7.199 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.137 15.072 12.000 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.660 17.438 8.795 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.716 18.084 10.908 1.00 0.00 H new ATOM 165 N LYS A 14 2.342 11.264 6.406 1.00 0.00 N ATOM 166 CA LYS A 14 2.618 10.223 5.423 1.00 0.00 C ATOM 167 C LYS A 14 2.764 8.863 6.097 1.00 0.00 C ATOM 168 O LYS A 14 3.353 8.752 7.173 1.00 0.00 O ATOM 169 CB LYS A 14 3.891 10.556 4.641 1.00 0.00 C ATOM 170 CG LYS A 14 5.169 10.203 5.382 1.00 0.00 C ATOM 171 CD LYS A 14 6.397 10.440 4.519 1.00 0.00 C ATOM 172 CE LYS A 14 7.612 9.707 5.065 1.00 0.00 C ATOM 173 NZ LYS A 14 8.886 10.290 4.560 1.00 0.00 N ATOM 0 H LYS A 14 2.536 10.995 7.371 1.00 0.00 H new ATOM 0 HA LYS A 14 1.776 10.178 4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.873 10.023 3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.897 11.621 4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.241 10.801 6.291 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.136 9.158 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.197 10.107 3.501 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.607 11.508 4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.601 9.747 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.558 8.655 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.690 9.762 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.908 10.229 3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.950 11.287 4.849 1.00 0.00 H new ATOM 187 N CYS A 15 2.226 7.830 5.458 1.00 0.00 N ATOM 188 CA CYS A 15 2.297 6.476 5.995 1.00 0.00 C ATOM 189 C CYS A 15 3.679 5.872 5.766 1.00 0.00 C ATOM 190 O CYS A 15 4.326 6.145 4.755 1.00 0.00 O ATOM 191 CB CYS A 15 1.228 5.592 5.349 1.00 0.00 C ATOM 192 SG CYS A 15 1.073 3.941 6.103 1.00 0.00 S ATOM 0 H CYS A 15 1.736 7.905 4.567 1.00 0.00 H new ATOM 0 HA CYS A 15 2.116 6.528 7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.266 6.100 5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.459 5.476 4.290 1.00 0.00 H new ATOM 197 N GLU A 16 4.124 5.051 6.711 1.00 0.00 N ATOM 198 CA GLU A 16 5.430 4.408 6.612 1.00 0.00 C ATOM 199 C GLU A 16 5.285 2.933 6.250 1.00 0.00 C ATOM 200 O GLU A 16 6.189 2.133 6.488 1.00 0.00 O ATOM 201 CB GLU A 16 6.193 4.548 7.931 1.00 0.00 C ATOM 202 CG GLU A 16 7.049 5.801 8.008 1.00 0.00 C ATOM 203 CD GLU A 16 7.937 5.978 6.792 1.00 0.00 C ATOM 204 OE1 GLU A 16 8.993 5.315 6.728 1.00 0.00 O ATOM 205 OE2 GLU A 16 7.575 6.778 5.904 1.00 0.00 O ATOM 0 H GLU A 16 3.600 4.815 7.554 1.00 0.00 H new ATOM 0 HA GLU A 16 5.992 4.905 5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.480 4.554 8.755 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.830 3.674 8.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.402 6.672 8.110 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.670 5.758 8.903 1.00 0.00 H new ATOM 212 N ASP A 17 4.140 2.582 5.674 1.00 0.00 N ATOM 213 CA ASP A 17 3.875 1.203 5.278 1.00 0.00 C ATOM 214 C ASP A 17 3.714 1.094 3.765 1.00 0.00 C ATOM 215 O ASP A 17 4.372 0.279 3.117 1.00 0.00 O ATOM 216 CB ASP A 17 2.619 0.682 5.977 1.00 0.00 C ATOM 217 CG ASP A 17 2.873 0.311 7.425 1.00 0.00 C ATOM 218 OD1 ASP A 17 3.975 -0.193 7.723 1.00 0.00 O ATOM 219 OD2 ASP A 17 1.969 0.525 8.259 1.00 0.00 O ATOM 0 H ASP A 17 3.381 3.233 5.471 1.00 0.00 H new ATOM 0 HA ASP A 17 4.727 0.594 5.579 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.840 1.443 5.931 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.245 -0.191 5.442 1.00 0.00 H new ATOM 224 N CYS A 18 2.834 1.918 3.208 1.00 0.00 N ATOM 225 CA CYS A 18 2.584 1.914 1.772 1.00 0.00 C ATOM 226 C CYS A 18 3.268 3.100 1.097 1.00 0.00 C ATOM 227 O CYS A 18 3.831 2.969 0.011 1.00 0.00 O ATOM 228 CB CYS A 18 1.079 1.954 1.495 1.00 0.00 C ATOM 229 SG CYS A 18 0.183 3.228 2.439 1.00 0.00 S ATOM 0 H CYS A 18 2.281 2.598 3.730 1.00 0.00 H new ATOM 0 HA CYS A 18 2.999 0.995 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.921 2.127 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.652 0.978 1.726 1.00 0.00 H new ATOM 234 N GLY A 19 3.215 4.257 1.750 1.00 0.00 N ATOM 235 CA GLY A 19 3.833 5.449 1.199 1.00 0.00 C ATOM 236 C GLY A 19 2.816 6.424 0.640 1.00 0.00 C ATOM 237 O GLY A 19 2.945 6.886 -0.494 1.00 0.00 O ATOM 0 H GLY A 19 2.755 4.390 2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.417 5.943 1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.529 5.162 0.410 1.00 0.00 H new ATOM 241 N LYS A 20 1.800 6.738 1.437 1.00 0.00 N ATOM 242 CA LYS A 20 0.756 7.664 1.016 1.00 0.00 C ATOM 243 C LYS A 20 0.799 8.945 1.843 1.00 0.00 C ATOM 244 O LYS A 20 1.223 8.935 2.998 1.00 0.00 O ATOM 245 CB LYS A 20 -0.620 7.007 1.147 1.00 0.00 C ATOM 246 CG LYS A 20 -1.658 7.573 0.193 1.00 0.00 C ATOM 247 CD LYS A 20 -2.766 6.571 -0.084 1.00 0.00 C ATOM 248 CE LYS A 20 -3.697 6.426 1.110 1.00 0.00 C ATOM 249 NZ LYS A 20 -5.084 6.078 0.693 1.00 0.00 N ATOM 0 H LYS A 20 1.678 6.364 2.378 1.00 0.00 H new ATOM 0 HA LYS A 20 0.932 7.920 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.520 5.936 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.975 7.128 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.086 8.482 0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.177 7.854 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.337 6.890 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.330 5.602 -0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.314 5.654 1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.711 7.358 1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.687 5.988 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.459 6.827 0.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.075 5.176 0.176 1.00 0.00 H new ATOM 263 N GLY A 21 0.357 10.047 1.244 1.00 0.00 N ATOM 264 CA GLY A 21 0.353 11.319 1.941 1.00 0.00 C ATOM 265 C GLY A 21 -1.027 11.705 2.436 1.00 0.00 C ATOM 266 O GLY A 21 -2.033 11.163 1.978 1.00 0.00 O ATOM 0 H GLY A 21 0.002 10.081 0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.038 11.268 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.727 12.096 1.274 1.00 0.00 H new ATOM 270 N TYR A 22 -1.076 12.643 3.375 1.00 0.00 N ATOM 271 CA TYR A 22 -2.342 13.098 3.936 1.00 0.00 C ATOM 272 C TYR A 22 -2.230 14.532 4.445 1.00 0.00 C ATOM 273 O TYR A 22 -1.244 14.900 5.082 1.00 0.00 O ATOM 274 CB TYR A 22 -2.781 12.175 5.074 1.00 0.00 C ATOM 275 CG TYR A 22 -2.698 10.705 4.728 1.00 0.00 C ATOM 276 CD1 TYR A 22 -3.772 10.046 4.143 1.00 0.00 C ATOM 277 CD2 TYR A 22 -1.543 9.975 4.984 1.00 0.00 C ATOM 278 CE1 TYR A 22 -3.701 8.704 3.826 1.00 0.00 C ATOM 279 CE2 TYR A 22 -1.462 8.633 4.669 1.00 0.00 C ATOM 280 CZ TYR A 22 -2.543 8.002 4.091 1.00 0.00 C ATOM 281 OH TYR A 22 -2.467 6.664 3.775 1.00 0.00 O ATOM 0 H TYR A 22 -0.253 13.103 3.764 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.091 13.070 3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.160 12.369 5.948 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.807 12.417 5.352 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.679 10.593 3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.694 10.466 5.437 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.546 8.207 3.374 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.557 8.081 4.874 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.597 6.311 4.055 1.00 0.00 H new ATOM 291 N ASN A 23 -3.248 15.336 4.158 1.00 0.00 N ATOM 292 CA ASN A 23 -3.264 16.731 4.586 1.00 0.00 C ATOM 293 C ASN A 23 -3.607 16.841 6.069 1.00 0.00 C ATOM 294 O ASN A 23 -3.036 17.660 6.789 1.00 0.00 O ATOM 295 CB ASN A 23 -4.274 17.528 3.757 1.00 0.00 C ATOM 296 CG ASN A 23 -5.460 16.687 3.326 1.00 0.00 C ATOM 297 OD1 ASN A 23 -6.334 16.367 4.132 1.00 0.00 O ATOM 298 ND2 ASN A 23 -5.495 16.325 2.049 1.00 0.00 N ATOM 0 H ASN A 23 -4.072 15.047 3.631 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.268 17.145 4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.628 18.378 4.340 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.778 17.931 2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.268 15.759 1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.748 16.613 1.417 1.00 0.00 H new ATOM 305 N ARG A 24 -4.542 16.010 6.518 1.00 0.00 N ATOM 306 CA ARG A 24 -4.960 16.014 7.914 1.00 0.00 C ATOM 307 C ARG A 24 -4.435 14.781 8.643 1.00 0.00 C ATOM 308 O ARG A 24 -4.386 13.688 8.079 1.00 0.00 O ATOM 309 CB ARG A 24 -6.486 16.065 8.011 1.00 0.00 C ATOM 310 CG ARG A 24 -7.107 17.217 7.239 1.00 0.00 C ATOM 311 CD ARG A 24 -6.990 18.527 8.002 1.00 0.00 C ATOM 312 NE ARG A 24 -7.985 19.504 7.569 1.00 0.00 N ATOM 313 CZ ARG A 24 -9.273 19.430 7.884 1.00 0.00 C ATOM 314 NH1 ARG A 24 -9.720 18.430 8.630 1.00 0.00 N ATOM 315 NH2 ARG A 24 -10.117 20.358 7.452 1.00 0.00 N ATOM 0 H ARG A 24 -5.024 15.326 5.935 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.542 16.901 8.389 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.897 15.126 7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.772 16.145 9.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.616 17.314 6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.157 17.001 7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.109 18.337 9.069 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.991 18.940 7.861 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.674 20.286 6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.074 17.715 8.964 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.710 18.376 8.870 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.777 21.129 6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.106 20.300 7.694 1.00 0.00 H new ATOM 329 N ARG A 25 -4.042 14.965 9.899 1.00 0.00 N ATOM 330 CA ARG A 25 -3.518 13.868 10.704 1.00 0.00 C ATOM 331 C ARG A 25 -4.553 12.755 10.845 1.00 0.00 C ATOM 332 O ARG A 25 -4.302 11.609 10.469 1.00 0.00 O ATOM 333 CB ARG A 25 -3.107 14.374 12.088 1.00 0.00 C ATOM 334 CG ARG A 25 -1.962 13.589 12.708 1.00 0.00 C ATOM 335 CD ARG A 25 -2.468 12.367 13.459 1.00 0.00 C ATOM 336 NE ARG A 25 -1.393 11.423 13.754 1.00 0.00 N ATOM 337 CZ ARG A 25 -1.505 10.434 14.634 1.00 0.00 C ATOM 338 NH1 ARG A 25 -2.638 10.260 15.300 1.00 0.00 N ATOM 339 NH2 ARG A 25 -0.482 9.616 14.848 1.00 0.00 N ATOM 0 H ARG A 25 -4.076 15.863 10.381 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.642 13.465 10.197 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.818 15.422 12.011 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.969 14.329 12.753 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.269 13.276 11.927 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.405 14.232 13.390 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.939 12.683 14.390 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.235 11.869 12.866 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.508 11.529 13.257 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.427 10.886 15.137 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.721 9.500 15.975 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.391 9.746 14.337 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.569 8.857 15.524 1.00 0.00 H new ATOM 353 N LEU A 26 -5.714 13.099 11.390 1.00 0.00 N ATOM 354 CA LEU A 26 -6.787 12.130 11.581 1.00 0.00 C ATOM 355 C LEU A 26 -6.843 11.143 10.419 1.00 0.00 C ATOM 356 O LEU A 26 -6.754 9.932 10.615 1.00 0.00 O ATOM 357 CB LEU A 26 -8.131 12.847 11.721 1.00 0.00 C ATOM 358 CG LEU A 26 -9.372 11.954 11.722 1.00 0.00 C ATOM 359 CD1 LEU A 26 -9.533 11.265 13.068 1.00 0.00 C ATOM 360 CD2 LEU A 26 -10.614 12.766 11.385 1.00 0.00 C ATOM 0 H LEU A 26 -5.937 14.042 11.708 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.582 11.575 12.496 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.120 13.420 12.648 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.224 13.564 10.905 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.245 11.188 10.957 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.421 10.634 13.050 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.655 10.651 13.270 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.638 12.016 13.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.487 12.114 11.390 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.745 13.555 12.126 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.500 13.212 10.397 1.00 0.00 H new ATOM 372 N ASN A 27 -6.989 11.671 9.208 1.00 0.00 N ATOM 373 CA ASN A 27 -7.055 10.836 8.014 1.00 0.00 C ATOM 374 C ASN A 27 -6.015 9.722 8.071 1.00 0.00 C ATOM 375 O ASN A 27 -6.318 8.560 7.793 1.00 0.00 O ATOM 376 CB ASN A 27 -6.839 11.686 6.760 1.00 0.00 C ATOM 377 CG ASN A 27 -7.963 12.679 6.534 1.00 0.00 C ATOM 378 OD1 ASN A 27 -9.085 12.480 6.999 1.00 0.00 O ATOM 379 ND2 ASN A 27 -7.666 13.756 5.816 1.00 0.00 N ATOM 0 H ASN A 27 -7.064 12.672 9.028 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.045 10.383 7.972 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.895 12.224 6.847 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.755 11.033 5.892 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.382 14.459 5.631 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.722 13.880 5.450 1.00 0.00 H new ATOM 386 N LEU A 28 -4.789 10.082 8.433 1.00 0.00 N ATOM 387 CA LEU A 28 -3.703 9.112 8.528 1.00 0.00 C ATOM 388 C LEU A 28 -3.991 8.077 9.611 1.00 0.00 C ATOM 389 O LEU A 28 -3.877 6.873 9.378 1.00 0.00 O ATOM 390 CB LEU A 28 -2.382 9.824 8.826 1.00 0.00 C ATOM 391 CG LEU A 28 -1.240 8.938 9.325 1.00 0.00 C ATOM 392 CD1 LEU A 28 -0.666 8.113 8.184 1.00 0.00 C ATOM 393 CD2 LEU A 28 -0.154 9.784 9.974 1.00 0.00 C ATOM 0 H LEU A 28 -4.522 11.038 8.666 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.624 8.597 7.571 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.053 10.330 7.919 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.569 10.596 9.572 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.637 8.254 10.075 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.145 7.489 8.559 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.447 7.479 7.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.284 8.779 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.651 9.137 10.323 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.240 10.492 9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.574 10.329 10.819 1.00 0.00 H new ATOM 405 N ASP A 29 -4.366 8.553 10.793 1.00 0.00 N ATOM 406 CA ASP A 29 -4.674 7.668 11.911 1.00 0.00 C ATOM 407 C ASP A 29 -5.659 6.583 11.489 1.00 0.00 C ATOM 408 O ASP A 29 -5.411 5.394 11.688 1.00 0.00 O ATOM 409 CB ASP A 29 -5.248 8.469 13.080 1.00 0.00 C ATOM 410 CG ASP A 29 -6.043 7.605 14.039 1.00 0.00 C ATOM 411 OD1 ASP A 29 -5.550 6.518 14.407 1.00 0.00 O ATOM 412 OD2 ASP A 29 -7.158 8.017 14.423 1.00 0.00 O ATOM 0 H ASP A 29 -4.464 9.546 11.002 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.748 7.189 12.229 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.434 8.952 13.620 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.888 9.262 12.694 1.00 0.00 H new ATOM 417 N MET A 30 -6.779 7.000 10.907 1.00 0.00 N ATOM 418 CA MET A 30 -7.802 6.063 10.457 1.00 0.00 C ATOM 419 C MET A 30 -7.278 5.191 9.320 1.00 0.00 C ATOM 420 O MET A 30 -7.612 4.010 9.226 1.00 0.00 O ATOM 421 CB MET A 30 -9.051 6.819 10.002 1.00 0.00 C ATOM 422 CG MET A 30 -9.813 7.476 11.142 1.00 0.00 C ATOM 423 SD MET A 30 -11.532 7.819 10.723 1.00 0.00 S ATOM 424 CE MET A 30 -11.327 8.969 9.365 1.00 0.00 C ATOM 0 H MET A 30 -7.001 7.981 10.736 1.00 0.00 H new ATOM 0 HA MET A 30 -8.063 5.417 11.296 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.761 7.584 9.282 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.715 6.128 9.483 1.00 0.00 H new ATOM 0 HG2 MET A 30 -9.779 6.828 12.017 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.317 8.407 11.416 1.00 0.00 H new ATOM 0 HE1 MET A 30 -12.301 9.356 9.066 1.00 0.00 H new ATOM 0 HE2 MET A 30 -10.689 9.795 9.681 1.00 0.00 H new ATOM 0 HE3 MET A 30 -10.866 8.457 8.521 1.00 0.00 H new ATOM 434 N HIS A 31 -6.457 5.782 8.457 1.00 0.00 N ATOM 435 CA HIS A 31 -5.887 5.058 7.326 1.00 0.00 C ATOM 436 C HIS A 31 -5.111 3.833 7.800 1.00 0.00 C ATOM 437 O HIS A 31 -5.346 2.719 7.331 1.00 0.00 O ATOM 438 CB HIS A 31 -4.971 5.975 6.516 1.00 0.00 C ATOM 439 CG HIS A 31 -3.994 5.236 5.655 1.00 0.00 C ATOM 440 ND1 HIS A 31 -4.320 4.721 4.418 1.00 0.00 N ATOM 441 CD2 HIS A 31 -2.691 4.928 5.857 1.00 0.00 C ATOM 442 CE1 HIS A 31 -3.261 4.126 3.898 1.00 0.00 C ATOM 443 NE2 HIS A 31 -2.259 4.239 4.751 1.00 0.00 N ATOM 0 H HIS A 31 -6.172 6.759 8.519 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.707 4.723 6.691 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.582 6.621 5.886 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.423 6.623 7.200 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.236 4.789 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.101 5.178 6.727 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.221 3.631 2.939 1.00 0.00 H new ATOM 451 N GLN A 32 -4.187 4.047 8.731 1.00 0.00 N ATOM 452 CA GLN A 32 -3.376 2.960 9.266 1.00 0.00 C ATOM 453 C GLN A 32 -4.190 1.675 9.372 1.00 0.00 C ATOM 454 O GLN A 32 -3.683 0.584 9.113 1.00 0.00 O ATOM 455 CB GLN A 32 -2.819 3.340 10.639 1.00 0.00 C ATOM 456 CG GLN A 32 -1.511 4.111 10.573 1.00 0.00 C ATOM 457 CD GLN A 32 -0.341 3.240 10.158 1.00 0.00 C ATOM 458 OE1 GLN A 32 -0.366 2.021 10.334 1.00 0.00 O ATOM 459 NE2 GLN A 32 0.693 3.862 9.604 1.00 0.00 N ATOM 0 H GLN A 32 -3.981 4.963 9.130 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.547 2.787 8.580 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.559 3.941 11.168 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.667 2.433 11.224 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.614 4.935 9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.303 4.551 11.548 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.671 4.874 9.477 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.509 3.328 9.305 1.00 0.00 H new ATOM 468 N ARG A 33 -5.456 1.812 9.756 1.00 0.00 N ATOM 469 CA ARG A 33 -6.339 0.661 9.898 1.00 0.00 C ATOM 470 C ARG A 33 -6.106 -0.345 8.775 1.00 0.00 C ATOM 471 O ARG A 33 -5.841 -1.521 9.026 1.00 0.00 O ATOM 472 CB ARG A 33 -7.802 1.111 9.898 1.00 0.00 C ATOM 473 CG ARG A 33 -8.242 1.747 11.207 1.00 0.00 C ATOM 474 CD ARG A 33 -9.739 2.018 11.218 1.00 0.00 C ATOM 475 NE ARG A 33 -10.510 0.815 11.519 1.00 0.00 N ATOM 476 CZ ARG A 33 -10.630 0.306 12.740 1.00 0.00 C ATOM 477 NH1 ARG A 33 -10.033 0.892 13.768 1.00 0.00 N ATOM 478 NH2 ARG A 33 -11.350 -0.792 12.934 1.00 0.00 N ATOM 0 H ARG A 33 -5.892 2.708 9.974 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.114 0.177 10.849 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.954 1.824 9.088 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.438 0.251 9.689 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.984 1.090 12.037 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.701 2.681 11.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.963 2.787 11.958 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.044 2.411 10.248 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.982 0.340 10.750 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.479 1.736 13.623 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.127 0.499 14.704 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.811 -1.245 12.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.442 -1.183 13.872 1.00 0.00 H new ATOM 492 N VAL A 34 -6.208 0.125 7.536 1.00 0.00 N ATOM 493 CA VAL A 34 -6.008 -0.734 6.374 1.00 0.00 C ATOM 494 C VAL A 34 -4.911 -1.761 6.632 1.00 0.00 C ATOM 495 O VAL A 34 -5.026 -2.921 6.236 1.00 0.00 O ATOM 496 CB VAL A 34 -5.642 0.089 5.125 1.00 0.00 C ATOM 497 CG1 VAL A 34 -6.735 1.099 4.810 1.00 0.00 C ATOM 498 CG2 VAL A 34 -4.303 0.785 5.319 1.00 0.00 C ATOM 0 H VAL A 34 -6.428 1.095 7.311 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.951 -1.251 6.196 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.554 -0.591 4.278 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.458 1.671 3.924 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.672 0.575 4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.859 1.776 5.655 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.060 1.362 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.361 1.453 6.178 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.527 0.039 5.491 1.00 0.00 H new ATOM 508 N HIS A 35 -3.846 -1.327 7.299 1.00 0.00 N ATOM 509 CA HIS A 35 -2.728 -2.209 7.612 1.00 0.00 C ATOM 510 C HIS A 35 -3.000 -3.000 8.888 1.00 0.00 C ATOM 511 O HIS A 35 -2.750 -4.204 8.948 1.00 0.00 O ATOM 512 CB HIS A 35 -1.440 -1.400 7.764 1.00 0.00 C ATOM 513 CG HIS A 35 -1.146 -0.515 6.592 1.00 0.00 C ATOM 514 ND1 HIS A 35 -0.642 -0.988 5.399 1.00 0.00 N ATOM 515 CD2 HIS A 35 -1.289 0.822 6.434 1.00 0.00 C ATOM 516 CE1 HIS A 35 -0.487 0.019 4.558 1.00 0.00 C ATOM 517 NE2 HIS A 35 -0.873 1.129 5.162 1.00 0.00 N ATOM 0 H HIS A 35 -3.734 -0.370 7.633 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.611 -2.913 6.788 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.510 -0.787 8.663 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.605 -2.086 7.909 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.423 -1.964 5.197 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.661 1.518 7.171 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.109 -0.053 3.549 1.00 0.00 H new ATOM 525 N MET A 36 -3.512 -2.315 9.905 1.00 0.00 N ATOM 526 CA MET A 36 -3.817 -2.954 11.179 1.00 0.00 C ATOM 527 C MET A 36 -4.855 -4.058 10.999 1.00 0.00 C ATOM 528 O MET A 36 -4.590 -5.225 11.284 1.00 0.00 O ATOM 529 CB MET A 36 -4.327 -1.919 12.184 1.00 0.00 C ATOM 530 CG MET A 36 -4.903 -2.533 13.450 1.00 0.00 C ATOM 531 SD MET A 36 -3.638 -2.906 14.679 1.00 0.00 S ATOM 532 CE MET A 36 -3.847 -1.531 15.807 1.00 0.00 C ATOM 0 H MET A 36 -3.724 -1.318 9.871 1.00 0.00 H new ATOM 0 HA MET A 36 -2.899 -3.401 11.562 1.00 0.00 H new ATOM 0 HB2 MET A 36 -3.508 -1.252 12.454 1.00 0.00 H new ATOM 0 HB3 MET A 36 -5.092 -1.307 11.706 1.00 0.00 H new ATOM 0 HG2 MET A 36 -5.633 -1.848 13.882 1.00 0.00 H new ATOM 0 HG3 MET A 36 -5.437 -3.448 13.195 1.00 0.00 H new ATOM 0 HE1 MET A 36 -3.132 -1.620 16.625 1.00 0.00 H new ATOM 0 HE2 MET A 36 -3.676 -0.595 15.275 1.00 0.00 H new ATOM 0 HE3 MET A 36 -4.860 -1.540 16.208 1.00 0.00 H new ATOM 542 N GLY A 37 -6.038 -3.681 10.523 1.00 0.00 N ATOM 543 CA GLY A 37 -7.097 -4.650 10.313 1.00 0.00 C ATOM 544 C GLY A 37 -6.721 -5.708 9.294 1.00 0.00 C ATOM 545 O GLY A 37 -5.652 -6.310 9.382 1.00 0.00 O ATOM 0 H GLY A 37 -6.282 -2.721 10.279 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.338 -5.132 11.261 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.997 -4.133 9.981 1.00 0.00 H new ATOM 549 N GLU A 38 -7.603 -5.934 8.326 1.00 0.00 N ATOM 550 CA GLU A 38 -7.359 -6.928 7.287 1.00 0.00 C ATOM 551 C GLU A 38 -7.548 -6.322 5.899 1.00 0.00 C ATOM 552 O GLU A 38 -8.387 -5.444 5.701 1.00 0.00 O ATOM 553 CB GLU A 38 -8.295 -8.125 7.465 1.00 0.00 C ATOM 554 CG GLU A 38 -7.825 -9.378 6.745 1.00 0.00 C ATOM 555 CD GLU A 38 -6.792 -10.153 7.538 1.00 0.00 C ATOM 556 OE1 GLU A 38 -7.188 -10.900 8.458 1.00 0.00 O ATOM 557 OE2 GLU A 38 -5.587 -10.014 7.240 1.00 0.00 O ATOM 0 H GLU A 38 -8.493 -5.443 8.239 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.327 -7.267 7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.394 -8.343 8.528 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.287 -7.857 7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.682 -10.021 6.546 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.403 -9.101 5.779 1.00 0.00 H new ATOM 564 N LYS A 39 -6.760 -6.798 4.941 1.00 0.00 N ATOM 565 CA LYS A 39 -6.839 -6.306 3.571 1.00 0.00 C ATOM 566 C LYS A 39 -7.383 -7.383 2.636 1.00 0.00 C ATOM 567 O LYS A 39 -7.416 -8.563 2.985 1.00 0.00 O ATOM 568 CB LYS A 39 -5.460 -5.849 3.091 1.00 0.00 C ATOM 569 CG LYS A 39 -4.800 -4.838 4.012 1.00 0.00 C ATOM 570 CD LYS A 39 -3.358 -4.574 3.610 1.00 0.00 C ATOM 571 CE LYS A 39 -2.431 -5.671 4.109 1.00 0.00 C ATOM 572 NZ LYS A 39 -2.207 -5.582 5.579 1.00 0.00 N ATOM 0 H LYS A 39 -6.059 -7.524 5.088 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.522 -5.457 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.811 -6.719 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.557 -5.413 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.361 -3.904 3.990 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.831 -5.205 5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.289 -4.504 2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.037 -3.613 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.856 -6.645 3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.474 -5.602 3.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.530 -6.315 5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.825 -4.644 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.109 -5.725 6.077 1.00 0.00 H new ATOM 586 N THR A 40 -7.807 -6.968 1.447 1.00 0.00 N ATOM 587 CA THR A 40 -8.349 -7.897 0.462 1.00 0.00 C ATOM 588 C THR A 40 -7.705 -7.687 -0.903 1.00 0.00 C ATOM 589 O THR A 40 -8.353 -7.222 -1.841 1.00 0.00 O ATOM 590 CB THR A 40 -9.875 -7.744 0.326 1.00 0.00 C ATOM 591 OG1 THR A 40 -10.490 -7.802 1.618 1.00 0.00 O ATOM 592 CG2 THR A 40 -10.451 -8.834 -0.564 1.00 0.00 C ATOM 0 H THR A 40 -7.786 -5.995 1.142 1.00 0.00 H new ATOM 0 HA THR A 40 -8.123 -8.902 0.817 1.00 0.00 H new ATOM 0 HB THR A 40 -10.082 -6.776 -0.132 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.460 -7.702 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.530 -8.705 -0.645 1.00 0.00 H new ATOM 0 HG22 THR A 40 -10.002 -8.769 -1.555 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.234 -9.810 -0.131 1.00 0.00 H new ATOM 600 N SER A 41 -6.426 -8.034 -1.009 1.00 0.00 N ATOM 601 CA SER A 41 -5.694 -7.881 -2.261 1.00 0.00 C ATOM 602 C SER A 41 -5.444 -9.238 -2.914 1.00 0.00 C ATOM 603 O SER A 41 -4.323 -9.552 -3.309 1.00 0.00 O ATOM 604 CB SER A 41 -4.362 -7.169 -2.013 1.00 0.00 C ATOM 605 OG SER A 41 -4.522 -5.762 -2.052 1.00 0.00 O ATOM 0 H SER A 41 -5.876 -8.423 -0.243 1.00 0.00 H new ATOM 0 HA SER A 41 -6.301 -7.278 -2.937 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.962 -7.466 -1.044 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.636 -7.477 -2.765 1.00 0.00 H new ATOM 0 HG SER A 41 -3.658 -5.330 -1.889 1.00 0.00 H new ATOM 611 N GLY A 42 -6.500 -10.038 -3.023 1.00 0.00 N ATOM 612 CA GLY A 42 -6.377 -11.351 -3.628 1.00 0.00 C ATOM 613 C GLY A 42 -5.345 -12.216 -2.931 1.00 0.00 C ATOM 614 O GLY A 42 -4.989 -11.984 -1.775 1.00 0.00 O ATOM 0 H GLY A 42 -7.439 -9.800 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.345 -11.852 -3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.105 -11.240 -4.678 1.00 0.00 H new ATOM 618 N PRO A 43 -4.850 -13.241 -3.640 1.00 0.00 N ATOM 619 CA PRO A 43 -3.847 -14.165 -3.101 1.00 0.00 C ATOM 620 C PRO A 43 -2.485 -13.502 -2.922 1.00 0.00 C ATOM 621 O PRO A 43 -2.188 -12.491 -3.558 1.00 0.00 O ATOM 622 CB PRO A 43 -3.771 -15.264 -4.163 1.00 0.00 C ATOM 623 CG PRO A 43 -4.207 -14.603 -5.425 1.00 0.00 C ATOM 624 CD PRO A 43 -5.229 -13.576 -5.022 1.00 0.00 C ATOM 0 HA PRO A 43 -4.118 -14.529 -2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.759 -15.659 -4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.419 -16.103 -3.911 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.363 -14.136 -5.933 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.634 -15.328 -6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.196 -12.701 -5.671 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.242 -13.975 -5.075 1.00 0.00 H new ATOM 632 N SER A 44 -1.661 -14.079 -2.053 1.00 0.00 N ATOM 633 CA SER A 44 -0.332 -13.542 -1.788 1.00 0.00 C ATOM 634 C SER A 44 0.748 -14.533 -2.210 1.00 0.00 C ATOM 635 O SER A 44 0.491 -15.730 -2.341 1.00 0.00 O ATOM 636 CB SER A 44 -0.181 -13.207 -0.302 1.00 0.00 C ATOM 637 OG SER A 44 -0.363 -14.360 0.501 1.00 0.00 O ATOM 0 H SER A 44 -1.891 -14.918 -1.521 1.00 0.00 H new ATOM 0 HA SER A 44 -0.212 -12.630 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.807 -12.785 -0.120 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.909 -12.446 -0.022 1.00 0.00 H new ATOM 0 HG SER A 44 -0.260 -14.120 1.446 1.00 0.00 H new ATOM 643 N SER A 45 1.958 -14.025 -2.421 1.00 0.00 N ATOM 644 CA SER A 45 3.078 -14.864 -2.833 1.00 0.00 C ATOM 645 C SER A 45 4.048 -15.082 -1.675 1.00 0.00 C ATOM 646 O SER A 45 5.263 -14.992 -1.842 1.00 0.00 O ATOM 647 CB SER A 45 3.812 -14.227 -4.014 1.00 0.00 C ATOM 648 OG SER A 45 4.465 -13.031 -3.625 1.00 0.00 O ATOM 0 H SER A 45 2.188 -13.037 -2.314 1.00 0.00 H new ATOM 0 HA SER A 45 2.682 -15.832 -3.140 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.543 -14.930 -4.414 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.103 -14.014 -4.814 1.00 0.00 H new ATOM 0 HG SER A 45 4.928 -12.645 -4.398 1.00 0.00 H new ATOM 654 N GLY A 46 3.499 -15.371 -0.498 1.00 0.00 N ATOM 655 CA GLY A 46 4.328 -15.598 0.671 1.00 0.00 C ATOM 656 C GLY A 46 5.602 -16.349 0.341 1.00 0.00 C ATOM 657 O GLY A 46 5.639 -17.053 -0.667 1.00 0.00 O ATOM 0 H GLY A 46 2.496 -15.452 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.582 -14.640 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.760 -16.160 1.412 1.00 0.00 H new TER 661 GLY A 46 HETATM 662 ZN ZN A 200 -0.564 3.091 4.657 1.00 0.00 ZN