USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 40 SER OG : rot 180:sc= 0.0129 USER MOD Set 1.2: A 42 SER OG : rot 98:sc= 0.0159 USER MOD Set 2.1: A 28 THR OG1 : rot 13:sc= 0.907 USER MOD Set 2.2: A 37 HIS :FLIP no HD1:sc= -3.45! C(o=-7.8!,f=-2.5!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.29 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 160:sc= -5.62! USER MOD Single : A 30 HIS : no HD1:sc= -12.8! C(o=-13!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -155:sc= -5.8! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -3.39! C(o=-7.6!,f=-3.4!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= -0.392 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 93.773 -11.338 -6.247 1.00 0.00 N ATOM 2 CA ARG A 16 93.595 -12.233 -5.108 1.00 0.00 C ATOM 3 C ARG A 16 92.582 -11.665 -4.118 1.00 0.00 C ATOM 4 O ARG A 16 92.911 -11.391 -2.965 1.00 0.00 O ATOM 5 CB ARG A 16 94.936 -12.473 -4.410 1.00 0.00 C ATOM 6 CG ARG A 16 95.667 -13.711 -4.902 1.00 0.00 C ATOM 7 CD ARG A 16 96.963 -13.937 -4.140 1.00 0.00 C ATOM 8 NE ARG A 16 97.010 -15.258 -3.517 1.00 0.00 N ATOM 9 CZ ARG A 16 97.373 -16.368 -4.156 1.00 0.00 C ATOM 10 NH1 ARG A 16 97.717 -16.326 -5.437 1.00 0.00 N ATOM 11 NH2 ARG A 16 97.391 -17.526 -3.510 1.00 0.00 N ATOM 0 HA ARG A 16 93.212 -13.183 -5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 16 95.574 -11.602 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 16 94.766 -12.564 -3.337 1.00 0.00 H new ATOM 0 HG2 ARG A 16 95.022 -14.583 -4.791 1.00 0.00 H new ATOM 0 HG3 ARG A 16 95.883 -13.608 -5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 16 97.807 -13.827 -4.821 1.00 0.00 H new ATOM 0 HD3 ARG A 16 97.070 -13.170 -3.373 1.00 0.00 H new ATOM 0 HE ARG A 16 96.749 -15.334 -2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 97.705 -15.438 -5.940 1.00 0.00 H new ATOM 0 HH12 ARG A 16 97.994 -17.181 -5.919 1.00 0.00 H new ATOM 0 HH21 ARG A 16 97.127 -17.565 -2.526 1.00 0.00 H new ATOM 0 HH22 ARG A 16 97.669 -18.378 -3.998 1.00 0.00 H new ATOM 25 N GLU A 17 91.345 -11.495 -4.576 1.00 0.00 N ATOM 26 CA GLU A 17 90.280 -10.964 -3.731 1.00 0.00 C ATOM 27 C GLU A 17 90.558 -9.511 -3.354 1.00 0.00 C ATOM 28 O GLU A 17 91.703 -9.060 -3.381 1.00 0.00 O ATOM 29 CB GLU A 17 90.127 -11.814 -2.466 1.00 0.00 C ATOM 30 CG GLU A 17 88.688 -12.187 -2.154 1.00 0.00 C ATOM 31 CD GLU A 17 88.506 -13.677 -1.924 1.00 0.00 C ATOM 32 OE1 GLU A 17 88.927 -14.467 -2.794 1.00 0.00 O ATOM 33 OE2 GLU A 17 87.943 -14.049 -0.874 1.00 0.00 O ATOM 0 H GLU A 17 91.055 -11.717 -5.528 1.00 0.00 H new ATOM 0 HA GLU A 17 89.349 -11.002 -4.297 1.00 0.00 H new ATOM 0 HB2 GLU A 17 90.714 -12.726 -2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 17 90.544 -11.269 -1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 17 88.360 -11.644 -1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 88.048 -11.870 -2.977 1.00 0.00 H new ATOM 40 N SER A 18 89.501 -8.785 -3.003 1.00 0.00 N ATOM 41 CA SER A 18 89.625 -7.381 -2.620 1.00 0.00 C ATOM 42 C SER A 18 90.195 -7.251 -1.209 1.00 0.00 C ATOM 43 O SER A 18 90.008 -8.134 -0.372 1.00 0.00 O ATOM 44 CB SER A 18 88.259 -6.696 -2.688 1.00 0.00 C ATOM 45 OG SER A 18 87.311 -7.363 -1.873 1.00 0.00 O ATOM 0 H SER A 18 88.547 -9.146 -2.976 1.00 0.00 H new ATOM 0 HA SER A 18 90.308 -6.897 -3.318 1.00 0.00 H new ATOM 0 HB2 SER A 18 88.353 -5.659 -2.367 1.00 0.00 H new ATOM 0 HB3 SER A 18 87.908 -6.680 -3.720 1.00 0.00 H new ATOM 0 HG SER A 18 86.447 -6.904 -1.933 1.00 0.00 H new ATOM 51 N LYS A 19 90.893 -6.147 -0.947 1.00 0.00 N ATOM 52 CA LYS A 19 91.479 -5.918 0.370 1.00 0.00 C ATOM 53 C LYS A 19 90.971 -4.620 0.984 1.00 0.00 C ATOM 54 O LYS A 19 90.913 -4.481 2.206 1.00 0.00 O ATOM 55 CB LYS A 19 93.006 -5.914 0.287 1.00 0.00 C ATOM 56 CG LYS A 19 93.622 -7.299 0.360 1.00 0.00 C ATOM 57 CD LYS A 19 93.838 -7.879 -1.027 1.00 0.00 C ATOM 58 CE LYS A 19 95.234 -7.573 -1.548 1.00 0.00 C ATOM 59 NZ LYS A 19 96.261 -8.476 -0.955 1.00 0.00 N ATOM 0 H LYS A 19 91.065 -5.404 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 19 91.170 -6.737 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 19 93.310 -5.439 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 19 93.404 -5.305 1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 94.574 -7.249 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 19 92.973 -7.959 0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 19 93.688 -8.958 -0.999 1.00 0.00 H new ATOM 0 HD3 LYS A 19 93.095 -7.471 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 19 95.246 -7.673 -2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 19 95.487 -6.537 -1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 97.198 -8.234 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 96.268 -8.362 0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 96.035 -9.463 -1.193 1.00 0.00 H new ATOM 73 N CYS A 20 90.588 -3.681 0.132 1.00 0.00 N ATOM 74 CA CYS A 20 90.072 -2.391 0.582 1.00 0.00 C ATOM 75 C CYS A 20 88.572 -2.213 0.313 1.00 0.00 C ATOM 76 O CYS A 20 88.124 -1.095 0.059 1.00 0.00 O ATOM 77 CB CYS A 20 90.837 -1.267 -0.112 1.00 0.00 C ATOM 78 SG CYS A 20 90.555 0.383 0.615 1.00 0.00 S ATOM 0 H CYS A 20 90.624 -3.787 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 20 90.214 -2.355 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.903 -1.491 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.552 -1.243 -1.164 1.00 0.00 H new ATOM 83 N PRO A 21 87.756 -3.283 0.370 1.00 0.00 N ATOM 84 CA PRO A 21 86.319 -3.161 0.130 1.00 0.00 C ATOM 85 C PRO A 21 85.594 -2.582 1.335 1.00 0.00 C ATOM 86 O PRO A 21 84.999 -3.314 2.123 1.00 0.00 O ATOM 87 CB PRO A 21 85.885 -4.603 -0.116 1.00 0.00 C ATOM 88 CG PRO A 21 86.828 -5.413 0.703 1.00 0.00 C ATOM 89 CD PRO A 21 88.142 -4.673 0.680 1.00 0.00 C ATOM 0 HA PRO A 21 86.089 -2.488 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.851 -4.765 0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.950 -4.864 -1.172 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.461 -5.525 1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.938 -6.417 0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 21 88.657 -4.741 1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.817 -5.079 -0.074 1.00 0.00 H new ATOM 97 N THR A 22 85.654 -1.262 1.482 1.00 0.00 N ATOM 98 CA THR A 22 84.999 -0.602 2.603 1.00 0.00 C ATOM 99 C THR A 22 83.542 -0.314 2.260 1.00 0.00 C ATOM 100 O THR A 22 83.225 0.027 1.121 1.00 0.00 O ATOM 101 CB THR A 22 85.722 0.696 2.975 1.00 0.00 C ATOM 102 OG1 THR A 22 87.116 0.588 2.751 1.00 0.00 O ATOM 103 CG2 THR A 22 85.521 1.098 4.418 1.00 0.00 C ATOM 0 H THR A 22 86.145 -0.635 0.845 1.00 0.00 H new ATOM 0 HA THR A 22 85.038 -1.270 3.464 1.00 0.00 H new ATOM 0 HB THR A 22 85.282 1.459 2.333 1.00 0.00 H new ATOM 0 HG1 THR A 22 87.507 1.484 2.682 1.00 0.00 H new ATOM 0 HG21 THR A 22 86.059 2.025 4.616 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.458 1.247 4.609 1.00 0.00 H new ATOM 0 HG23 THR A 22 85.900 0.312 5.071 1.00 0.00 H new ATOM 111 N PRO A 23 82.627 -0.458 3.238 1.00 0.00 N ATOM 112 CA PRO A 23 81.199 -0.217 3.021 1.00 0.00 C ATOM 113 C PRO A 23 80.946 1.044 2.206 1.00 0.00 C ATOM 114 O PRO A 23 79.964 1.133 1.468 1.00 0.00 O ATOM 115 CB PRO A 23 80.661 -0.058 4.440 1.00 0.00 C ATOM 116 CG PRO A 23 81.548 -0.918 5.272 1.00 0.00 C ATOM 117 CD PRO A 23 82.910 -0.872 4.626 1.00 0.00 C ATOM 0 HA PRO A 23 80.723 -1.018 2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.698 0.982 4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.621 -0.377 4.508 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.592 -0.553 6.298 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.171 -1.940 5.313 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.568 -0.163 5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.403 -1.844 4.661 1.00 0.00 H new ATOM 125 N GLY A 24 81.843 2.011 2.341 1.00 0.00 N ATOM 126 CA GLY A 24 81.704 3.254 1.613 1.00 0.00 C ATOM 127 C GLY A 24 82.781 3.447 0.558 1.00 0.00 C ATOM 128 O GLY A 24 82.558 4.145 -0.431 1.00 0.00 O ATOM 0 H GLY A 24 82.665 1.956 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.725 3.281 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 24 81.738 4.086 2.316 1.00 0.00 H new ATOM 132 N CYS A 25 83.954 2.836 0.758 1.00 0.00 N ATOM 133 CA CYS A 25 85.042 2.973 -0.211 1.00 0.00 C ATOM 134 C CYS A 25 84.512 2.629 -1.604 1.00 0.00 C ATOM 135 O CYS A 25 83.661 1.750 -1.752 1.00 0.00 O ATOM 136 CB CYS A 25 86.260 2.082 0.144 1.00 0.00 C ATOM 137 SG CYS A 25 87.313 1.705 -1.316 1.00 0.00 S ATOM 0 H CYS A 25 84.170 2.253 1.566 1.00 0.00 H new ATOM 0 HA CYS A 25 85.393 4.005 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.863 2.583 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.907 1.149 0.583 1.00 0.00 H new ATOM 142 N ASP A 26 85.005 3.330 -2.613 1.00 0.00 N ATOM 143 CA ASP A 26 84.567 3.106 -3.980 1.00 0.00 C ATOM 144 C ASP A 26 85.300 1.927 -4.603 1.00 0.00 C ATOM 145 O ASP A 26 84.687 1.067 -5.232 1.00 0.00 O ATOM 146 CB ASP A 26 84.800 4.365 -4.814 1.00 0.00 C ATOM 147 CG ASP A 26 83.919 4.421 -6.044 1.00 0.00 C ATOM 148 OD1 ASP A 26 83.500 3.348 -6.526 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.643 5.541 -6.527 1.00 0.00 O ATOM 0 H ASP A 26 85.710 4.060 -2.510 1.00 0.00 H new ATOM 0 HA ASP A 26 83.502 2.875 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 26 84.613 5.244 -4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 26 85.846 4.406 -5.119 1.00 0.00 H new ATOM 154 N GLY A 27 86.616 1.901 -4.435 1.00 0.00 N ATOM 155 CA GLY A 27 87.406 0.826 -5.003 1.00 0.00 C ATOM 156 C GLY A 27 87.492 0.935 -6.507 1.00 0.00 C ATOM 157 O GLY A 27 87.702 -0.060 -7.203 1.00 0.00 O ATOM 0 H GLY A 27 87.148 2.601 -3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.409 0.847 -4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.965 -0.133 -4.732 1.00 0.00 H new ATOM 161 N THR A 28 87.304 2.149 -6.999 1.00 0.00 N ATOM 162 CA THR A 28 87.339 2.426 -8.414 1.00 0.00 C ATOM 163 C THR A 28 87.933 3.813 -8.679 1.00 0.00 C ATOM 164 O THR A 28 87.428 4.581 -9.498 1.00 0.00 O ATOM 165 CB THR A 28 85.923 2.283 -8.981 1.00 0.00 C ATOM 166 OG1 THR A 28 85.943 1.643 -10.246 1.00 0.00 O ATOM 167 CG2 THR A 28 85.160 3.587 -9.131 1.00 0.00 C ATOM 0 H THR A 28 87.123 2.969 -6.420 1.00 0.00 H new ATOM 0 HA THR A 28 87.987 1.710 -8.920 1.00 0.00 H new ATOM 0 HB THR A 28 85.400 1.682 -8.236 1.00 0.00 H new ATOM 0 HG1 THR A 28 86.828 1.252 -10.401 1.00 0.00 H new ATOM 0 HG21 THR A 28 84.170 3.384 -9.539 1.00 0.00 H new ATOM 0 HG22 THR A 28 85.060 4.064 -8.156 1.00 0.00 H new ATOM 0 HG23 THR A 28 85.702 4.250 -9.806 1.00 0.00 H new ATOM 175 N GLY A 29 89.020 4.121 -7.979 1.00 0.00 N ATOM 176 CA GLY A 29 89.662 5.411 -8.149 1.00 0.00 C ATOM 177 C GLY A 29 91.006 5.510 -7.451 1.00 0.00 C ATOM 178 O GLY A 29 91.413 6.593 -7.065 1.00 0.00 O ATOM 0 H GLY A 29 89.466 3.504 -7.300 1.00 0.00 H new ATOM 0 HA2 GLY A 29 89.798 5.604 -9.213 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.003 6.190 -7.766 1.00 0.00 H new ATOM 182 N HIS A 30 91.702 4.382 -7.327 1.00 0.00 N ATOM 183 CA HIS A 30 93.035 4.306 -6.696 1.00 0.00 C ATOM 184 C HIS A 30 93.404 5.537 -5.860 1.00 0.00 C ATOM 185 O HIS A 30 92.575 6.374 -5.559 1.00 0.00 O ATOM 186 CB HIS A 30 94.053 4.097 -7.800 1.00 0.00 C ATOM 187 CG HIS A 30 95.246 3.262 -7.445 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.453 3.833 -7.123 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.385 1.913 -7.453 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.296 2.827 -6.952 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.692 1.645 -7.141 1.00 0.00 N ATOM 0 H HIS A 30 91.361 3.481 -7.662 1.00 0.00 H new ATOM 0 HA HIS A 30 93.024 3.476 -5.989 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.549 3.633 -8.648 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.404 5.074 -8.133 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.613 1.188 -7.665 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.338 2.943 -6.693 1.00 0.00 H new ATOM 0 HE2 HIS A 30 97.123 0.723 -7.067 1.00 0.00 H new ATOM 199 N VAL A 31 94.657 5.608 -5.459 1.00 0.00 N ATOM 200 CA VAL A 31 95.156 6.716 -4.628 1.00 0.00 C ATOM 201 C VAL A 31 95.001 8.110 -5.254 1.00 0.00 C ATOM 202 O VAL A 31 95.005 9.100 -4.526 1.00 0.00 O ATOM 203 CB VAL A 31 96.627 6.496 -4.224 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.547 6.584 -5.434 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.043 7.490 -3.152 1.00 0.00 C ATOM 0 H VAL A 31 95.364 4.911 -5.691 1.00 0.00 H new ATOM 0 HA VAL A 31 94.516 6.701 -3.746 1.00 0.00 H new ATOM 0 HB VAL A 31 96.717 5.491 -3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.578 6.425 -5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.267 5.821 -6.160 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.455 7.570 -5.890 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.085 7.318 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 31 96.930 8.505 -3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.413 7.361 -2.272 1.00 0.00 H new ATOM 215 N THR A 32 94.858 8.213 -6.573 1.00 0.00 N ATOM 216 CA THR A 32 94.695 9.510 -7.205 1.00 0.00 C ATOM 217 C THR A 32 93.534 9.474 -8.187 1.00 0.00 C ATOM 218 O THR A 32 93.314 10.429 -8.923 1.00 0.00 O ATOM 219 CB THR A 32 95.976 9.922 -7.940 1.00 0.00 C ATOM 220 OG1 THR A 32 96.031 9.325 -9.224 1.00 0.00 O ATOM 221 CG2 THR A 32 97.249 9.549 -7.209 1.00 0.00 C ATOM 0 H THR A 32 94.852 7.421 -7.215 1.00 0.00 H new ATOM 0 HA THR A 32 94.487 10.243 -6.425 1.00 0.00 H new ATOM 0 HB THR A 32 95.925 11.009 -8.005 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.965 9.254 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.111 9.873 -7.791 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.265 10.037 -6.234 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.288 8.468 -7.074 1.00 0.00 H new ATOM 229 N GLY A 33 92.795 8.367 -8.209 1.00 0.00 N ATOM 230 CA GLY A 33 91.695 8.248 -9.131 1.00 0.00 C ATOM 231 C GLY A 33 92.188 8.262 -10.551 1.00 0.00 C ATOM 232 O GLY A 33 91.426 8.503 -11.487 1.00 0.00 O ATOM 0 H GLY A 33 92.943 7.558 -7.605 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.151 7.323 -8.939 1.00 0.00 H new ATOM 0 HA3 GLY A 33 90.994 9.068 -8.976 1.00 0.00 H new ATOM 236 N LEU A 34 93.479 7.990 -10.707 1.00 0.00 N ATOM 237 CA LEU A 34 94.094 7.972 -12.023 1.00 0.00 C ATOM 238 C LEU A 34 94.616 6.593 -12.354 1.00 0.00 C ATOM 239 O LEU A 34 95.322 6.405 -13.346 1.00 0.00 O ATOM 240 CB LEU A 34 95.215 8.996 -12.106 1.00 0.00 C ATOM 241 CG LEU A 34 94.824 10.337 -11.529 1.00 0.00 C ATOM 242 CD1 LEU A 34 96.049 11.169 -11.175 1.00 0.00 C ATOM 243 CD2 LEU A 34 93.913 11.092 -12.487 1.00 0.00 C ATOM 0 H LEU A 34 94.116 7.780 -9.939 1.00 0.00 H new ATOM 0 HA LEU A 34 93.330 8.235 -12.755 1.00 0.00 H new ATOM 0 HB2 LEU A 34 96.088 8.617 -11.574 1.00 0.00 H new ATOM 0 HB3 LEU A 34 95.507 9.125 -13.148 1.00 0.00 H new ATOM 0 HG LEU A 34 94.273 10.153 -10.607 1.00 0.00 H new ATOM 0 HD11 LEU A 34 95.732 12.127 -10.763 1.00 0.00 H new ATOM 0 HD12 LEU A 34 96.649 10.637 -10.437 1.00 0.00 H new ATOM 0 HD13 LEU A 34 96.645 11.339 -12.072 1.00 0.00 H new ATOM 0 HD21 LEU A 34 93.644 12.054 -12.051 1.00 0.00 H new ATOM 0 HD22 LEU A 34 94.432 11.254 -13.432 1.00 0.00 H new ATOM 0 HD23 LEU A 34 93.009 10.509 -12.665 1.00 0.00 H new ATOM 255 N TYR A 35 94.249 5.615 -11.528 1.00 0.00 N ATOM 256 CA TYR A 35 94.681 4.248 -11.772 1.00 0.00 C ATOM 257 C TYR A 35 93.471 3.395 -12.119 1.00 0.00 C ATOM 258 O TYR A 35 92.332 3.848 -11.998 1.00 0.00 O ATOM 259 CB TYR A 35 95.399 3.637 -10.565 1.00 0.00 C ATOM 260 CG TYR A 35 96.528 4.464 -9.990 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.336 5.787 -9.641 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.784 3.908 -9.774 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.356 6.539 -9.095 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.812 4.653 -9.234 1.00 0.00 C ATOM 265 CZ TYR A 35 98.592 5.970 -8.897 1.00 0.00 C ATOM 266 OH TYR A 35 99.612 6.717 -8.352 1.00 0.00 O ATOM 0 H TYR A 35 93.665 5.743 -10.701 1.00 0.00 H new ATOM 0 HA TYR A 35 95.390 4.271 -12.599 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.665 3.460 -9.779 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.796 2.664 -10.855 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.369 6.241 -9.799 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.958 2.874 -10.034 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.184 7.570 -8.824 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.783 4.206 -9.077 1.00 0.00 H new ATOM 0 HH TYR A 35 100.418 6.165 -8.278 1.00 0.00 H new ATOM 276 N PRO A 36 93.683 2.149 -12.547 1.00 0.00 N ATOM 277 CA PRO A 36 92.588 1.256 -12.890 1.00 0.00 C ATOM 278 C PRO A 36 91.876 0.719 -11.648 1.00 0.00 C ATOM 279 O PRO A 36 91.572 -0.473 -11.577 1.00 0.00 O ATOM 280 CB PRO A 36 93.267 0.111 -13.663 1.00 0.00 C ATOM 281 CG PRO A 36 94.699 0.516 -13.825 1.00 0.00 C ATOM 282 CD PRO A 36 94.984 1.503 -12.733 1.00 0.00 C ATOM 0 HA PRO A 36 91.817 1.765 -13.468 1.00 0.00 H new ATOM 0 HB2 PRO A 36 93.187 -0.829 -13.118 1.00 0.00 H new ATOM 0 HB3 PRO A 36 92.792 -0.041 -14.632 1.00 0.00 H new ATOM 0 HG2 PRO A 36 95.358 -0.349 -13.749 1.00 0.00 H new ATOM 0 HG3 PRO A 36 94.869 0.961 -14.805 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.328 1.013 -11.822 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.755 2.217 -13.022 1.00 0.00 H new ATOM 290 N HIS A 37 91.620 1.599 -10.662 1.00 0.00 N ATOM 291 CA HIS A 37 90.954 1.211 -9.429 1.00 0.00 C ATOM 292 C HIS A 37 91.956 0.666 -8.438 1.00 0.00 C ATOM 293 O HIS A 37 93.155 0.639 -8.695 1.00 0.00 O ATOM 294 CB HIS A 37 89.856 0.170 -9.673 1.00 0.00 C ATOM 295 CG HIS A 37 89.086 0.388 -10.939 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.406 1.484 -11.354 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 88.996 -0.589 -11.899 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.886 1.183 -12.586 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 88.268 -0.072 -12.872 1.00 0.00 N flip ATOM 0 H HIS A 37 91.871 2.587 -10.707 1.00 0.00 H new ATOM 0 HA HIS A 37 90.485 2.107 -9.022 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.308 -0.821 -9.700 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.164 0.182 -8.831 1.00 0.00 H new ATOM 0 HD2 HIS A 37 89.431 -1.577 -11.865 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.285 1.831 -13.207 1.00 0.00 H new ATOM 0 HE2 HIS A 37 88.026 -0.564 -13.732 1.00 0.00 H new ATOM 307 N HIS A 38 91.442 0.218 -7.318 1.00 0.00 N ATOM 308 CA HIS A 38 92.268 -0.355 -6.266 1.00 0.00 C ATOM 309 C HIS A 38 91.475 -1.368 -5.455 1.00 0.00 C ATOM 310 O HIS A 38 90.251 -1.274 -5.350 1.00 0.00 O ATOM 311 CB HIS A 38 92.796 0.726 -5.329 1.00 0.00 C ATOM 312 CG HIS A 38 91.733 1.276 -4.443 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.026 2.404 -4.743 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.229 0.798 -3.280 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.108 2.581 -3.771 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.194 1.624 -2.852 1.00 0.00 N ATOM 0 H HIS A 38 90.445 0.237 -7.104 1.00 0.00 H new ATOM 0 HA HIS A 38 93.111 -0.850 -6.748 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.598 0.313 -4.717 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.229 1.534 -5.918 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.166 3.005 -5.555 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.576 -0.086 -2.765 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.397 3.393 -3.743 1.00 0.00 H new ATOM 324 N ARG A 39 92.175 -2.319 -4.863 1.00 0.00 N ATOM 325 CA ARG A 39 91.532 -3.324 -4.042 1.00 0.00 C ATOM 326 C ARG A 39 92.473 -3.776 -2.938 1.00 0.00 C ATOM 327 O ARG A 39 92.524 -4.962 -2.599 1.00 0.00 O ATOM 328 CB ARG A 39 91.083 -4.516 -4.893 1.00 0.00 C ATOM 329 CG ARG A 39 89.573 -4.679 -4.939 1.00 0.00 C ATOM 330 CD ARG A 39 89.161 -5.921 -5.714 1.00 0.00 C ATOM 331 NE ARG A 39 87.760 -5.865 -6.121 1.00 0.00 N ATOM 332 CZ ARG A 39 87.008 -6.938 -6.360 1.00 0.00 C ATOM 333 NH1 ARG A 39 87.518 -8.158 -6.242 1.00 0.00 N ATOM 334 NH2 ARG A 39 85.740 -6.788 -6.717 1.00 0.00 N ATOM 0 H ARG A 39 93.188 -2.415 -4.936 1.00 0.00 H new ATOM 0 HA ARG A 39 90.645 -2.884 -3.586 1.00 0.00 H new ATOM 0 HB2 ARG A 39 91.460 -4.393 -5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 39 91.529 -5.428 -4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 39 89.183 -4.739 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 39 89.126 -3.798 -5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 39 89.792 -6.025 -6.597 1.00 0.00 H new ATOM 0 HD3 ARG A 39 89.326 -6.805 -5.098 1.00 0.00 H new ATOM 0 HE ARG A 39 87.330 -4.946 -6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 39 88.493 -8.279 -5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 39 86.935 -8.974 -6.427 1.00 0.00 H new ATOM 0 HH21 ARG A 39 85.343 -5.853 -6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 39 85.162 -7.608 -6.901 1.00 0.00 H new ATOM 348 N SER A 40 93.234 -2.826 -2.383 1.00 0.00 N ATOM 349 CA SER A 40 94.177 -3.163 -1.327 1.00 0.00 C ATOM 350 C SER A 40 94.802 -1.944 -0.638 1.00 0.00 C ATOM 351 O SER A 40 95.856 -2.075 -0.020 1.00 0.00 O ATOM 352 CB SER A 40 95.283 -4.058 -1.887 1.00 0.00 C ATOM 353 OG SER A 40 96.160 -3.323 -2.724 1.00 0.00 O ATOM 0 H SER A 40 93.213 -1.840 -2.644 1.00 0.00 H new ATOM 0 HA SER A 40 93.603 -3.687 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 40 95.846 -4.502 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.840 -4.879 -2.451 1.00 0.00 H new ATOM 0 HG SER A 40 96.859 -3.918 -3.068 1.00 0.00 H new ATOM 359 N LEU A 41 94.173 -0.767 -0.731 1.00 0.00 N ATOM 360 CA LEU A 41 94.707 0.430 -0.080 1.00 0.00 C ATOM 361 C LEU A 41 95.874 1.032 -0.851 1.00 0.00 C ATOM 362 O LEU A 41 96.002 2.254 -0.917 1.00 0.00 O ATOM 363 CB LEU A 41 95.137 0.122 1.359 1.00 0.00 C ATOM 364 CG LEU A 41 94.172 -0.777 2.138 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.816 -2.123 2.449 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.720 -0.097 3.422 1.00 0.00 C ATOM 0 H LEU A 41 93.304 -0.620 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 41 93.903 1.165 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 41 96.117 -0.354 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.251 1.062 1.898 1.00 0.00 H new ATOM 0 HG LEU A 41 93.296 -0.952 1.513 1.00 0.00 H new ATOM 0 HD11 LEU A 41 94.112 -2.744 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 41 95.085 -2.621 1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.712 -1.967 3.049 1.00 0.00 H new ATOM 0 HD21 LEU A 41 93.035 -0.753 3.960 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.588 0.113 4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.213 0.837 3.180 1.00 0.00 H new ATOM 378 N SER A 42 96.721 0.180 -1.444 1.00 0.00 N ATOM 379 CA SER A 42 97.871 0.652 -2.222 1.00 0.00 C ATOM 380 C SER A 42 97.507 1.921 -2.981 1.00 0.00 C ATOM 381 O SER A 42 98.321 2.833 -3.132 1.00 0.00 O ATOM 382 CB SER A 42 98.337 -0.428 -3.198 1.00 0.00 C ATOM 383 OG SER A 42 98.886 -1.538 -2.509 1.00 0.00 O ATOM 0 H SER A 42 96.631 -0.835 -1.399 1.00 0.00 H new ATOM 0 HA SER A 42 98.686 0.874 -1.534 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.497 -0.756 -3.810 1.00 0.00 H new ATOM 0 HB3 SER A 42 99.082 -0.012 -3.876 1.00 0.00 H new ATOM 0 HG SER A 42 98.208 -2.241 -2.428 1.00 0.00 H new ATOM 389 N GLY A 43 96.259 1.974 -3.431 1.00 0.00 N ATOM 390 CA GLY A 43 95.764 3.125 -4.130 1.00 0.00 C ATOM 391 C GLY A 43 94.772 3.887 -3.283 1.00 0.00 C ATOM 392 O GLY A 43 95.150 4.728 -2.469 1.00 0.00 O ATOM 0 H GLY A 43 95.578 1.223 -3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.595 3.777 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.290 2.814 -5.061 1.00 0.00 H new ATOM 396 N CYS A 44 93.503 3.557 -3.465 1.00 0.00 N ATOM 397 CA CYS A 44 92.398 4.186 -2.714 1.00 0.00 C ATOM 398 C CYS A 44 92.507 5.716 -2.721 1.00 0.00 C ATOM 399 O CYS A 44 93.415 6.273 -2.106 1.00 0.00 O ATOM 400 CB CYS A 44 92.367 3.677 -1.271 1.00 0.00 C ATOM 401 SG CYS A 44 90.714 3.747 -0.501 1.00 0.00 S ATOM 0 H CYS A 44 93.198 2.849 -4.133 1.00 0.00 H new ATOM 0 HA CYS A 44 91.470 3.908 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.724 2.647 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.062 4.266 -0.673 1.00 0.00 H new ATOM 406 N PRO A 45 91.583 6.421 -3.420 1.00 0.00 N ATOM 407 CA PRO A 45 91.599 7.889 -3.513 1.00 0.00 C ATOM 408 C PRO A 45 90.882 8.587 -2.370 1.00 0.00 C ATOM 409 O PRO A 45 90.501 9.750 -2.495 1.00 0.00 O ATOM 410 CB PRO A 45 90.830 8.149 -4.804 1.00 0.00 C ATOM 411 CG PRO A 45 89.829 7.041 -4.865 1.00 0.00 C ATOM 412 CD PRO A 45 90.458 5.845 -4.186 1.00 0.00 C ATOM 0 HA PRO A 45 92.620 8.270 -3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.344 9.124 -4.788 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.491 8.136 -5.671 1.00 0.00 H new ATOM 0 HG2 PRO A 45 88.904 7.328 -4.364 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.573 6.808 -5.899 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.748 5.338 -3.533 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.804 5.110 -4.912 1.00 0.00 H new ATOM 420 N HIS A 46 90.667 7.884 -1.275 1.00 0.00 N ATOM 421 CA HIS A 46 89.963 8.459 -0.151 1.00 0.00 C ATOM 422 C HIS A 46 90.944 8.802 0.978 1.00 0.00 C ATOM 423 O HIS A 46 91.477 9.914 1.009 1.00 0.00 O ATOM 424 CB HIS A 46 88.872 7.479 0.264 1.00 0.00 C ATOM 425 CG HIS A 46 88.228 6.795 -0.912 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.171 5.478 -1.209 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.604 7.502 -1.910 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.512 5.361 -2.402 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.190 6.600 -2.786 1.00 0.00 N flip ATOM 0 H HIS A 46 90.969 6.919 -1.142 1.00 0.00 H new ATOM 0 HA HIS A 46 89.489 9.404 -0.417 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.298 6.727 0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.109 8.010 0.833 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.549 4.714 -0.649 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.477 8.573 -1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.294 4.445 -2.931 1.00 0.00 H new ATOM 437 N LYS A 47 91.208 7.862 1.891 1.00 0.00 N ATOM 438 CA LYS A 47 92.158 8.096 2.978 1.00 0.00 C ATOM 439 C LYS A 47 91.576 8.943 4.108 1.00 0.00 C ATOM 440 O LYS A 47 92.080 10.027 4.403 1.00 0.00 O ATOM 441 CB LYS A 47 93.436 8.751 2.436 1.00 0.00 C ATOM 442 CG LYS A 47 94.706 8.007 2.807 1.00 0.00 C ATOM 443 CD LYS A 47 95.948 8.812 2.461 1.00 0.00 C ATOM 444 CE LYS A 47 96.910 8.891 3.638 1.00 0.00 C ATOM 445 NZ LYS A 47 98.176 9.588 3.276 1.00 0.00 N ATOM 0 H LYS A 47 90.778 6.937 1.898 1.00 0.00 H new ATOM 0 HA LYS A 47 92.393 7.120 3.402 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.368 8.817 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.499 9.771 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 47 94.700 7.787 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.734 7.051 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 47 96.452 8.356 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.658 9.818 2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.430 9.416 4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 47 97.137 7.884 3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 98.804 9.621 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 98.647 9.073 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.962 10.557 2.965 1.00 0.00 H new ATOM 459 N ASP A 48 90.545 8.430 4.776 1.00 0.00 N ATOM 460 CA ASP A 48 89.959 9.144 5.907 1.00 0.00 C ATOM 461 C ASP A 48 89.470 8.149 6.947 1.00 0.00 C ATOM 462 O ASP A 48 88.567 8.438 7.733 1.00 0.00 O ATOM 463 CB ASP A 48 88.830 10.078 5.469 1.00 0.00 C ATOM 464 CG ASP A 48 88.795 11.359 6.280 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.413 11.299 7.467 1.00 0.00 O ATOM 466 OD2 ASP A 48 89.152 12.421 5.728 1.00 0.00 O ATOM 0 H ASP A 48 90.104 7.536 4.558 1.00 0.00 H new ATOM 0 HA ASP A 48 90.733 9.770 6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.952 10.322 4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.875 9.562 5.568 1.00 0.00 H new ATOM 471 N ARG A 49 90.086 6.965 6.926 1.00 0.00 N ATOM 472 CA ARG A 49 89.758 5.877 7.849 1.00 0.00 C ATOM 473 C ARG A 49 88.277 5.831 8.212 1.00 0.00 C ATOM 474 O ARG A 49 87.919 5.607 9.367 1.00 0.00 O ATOM 475 CB ARG A 49 90.601 5.976 9.122 1.00 0.00 C ATOM 476 CG ARG A 49 90.375 7.248 9.927 1.00 0.00 C ATOM 477 CD ARG A 49 91.598 7.604 10.758 1.00 0.00 C ATOM 478 NE ARG A 49 92.193 8.873 10.340 1.00 0.00 N ATOM 479 CZ ARG A 49 93.494 9.151 10.424 1.00 0.00 C ATOM 480 NH1 ARG A 49 94.344 8.257 10.916 1.00 0.00 N ATOM 481 NH2 ARG A 49 93.946 10.328 10.019 1.00 0.00 N ATOM 0 H ARG A 49 90.829 6.733 6.266 1.00 0.00 H new ATOM 0 HA ARG A 49 89.991 4.950 7.325 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.383 5.116 9.755 1.00 0.00 H new ATOM 0 HB3 ARG A 49 91.655 5.914 8.851 1.00 0.00 H new ATOM 0 HG2 ARG A 49 90.140 8.071 9.252 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.514 7.118 10.582 1.00 0.00 H new ATOM 0 HD2 ARG A 49 91.317 7.664 11.809 1.00 0.00 H new ATOM 0 HD3 ARG A 49 92.339 6.810 10.671 1.00 0.00 H new ATOM 0 HE ARG A 49 91.574 9.590 9.961 1.00 0.00 H new ATOM 0 HH11 ARG A 49 94.003 7.350 11.233 1.00 0.00 H new ATOM 0 HH12 ARG A 49 95.338 8.478 10.977 1.00 0.00 H new ATOM 0 HH21 ARG A 49 93.299 11.021 9.643 1.00 0.00 H new ATOM 0 HH22 ARG A 49 94.941 10.542 10.083 1.00 0.00 H new ATOM 495 N VAL A 50 87.424 6.009 7.217 1.00 0.00 N ATOM 496 CA VAL A 50 85.985 5.955 7.436 1.00 0.00 C ATOM 497 C VAL A 50 85.303 5.145 6.338 1.00 0.00 C ATOM 498 O VAL A 50 85.802 5.058 5.213 1.00 0.00 O ATOM 499 CB VAL A 50 85.352 7.356 7.513 1.00 0.00 C ATOM 500 CG1 VAL A 50 85.695 8.024 8.835 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.802 8.214 6.346 1.00 0.00 C ATOM 0 H VAL A 50 87.700 6.192 6.252 1.00 0.00 H new ATOM 0 HA VAL A 50 85.833 5.467 8.398 1.00 0.00 H new ATOM 0 HB VAL A 50 84.269 7.246 7.455 1.00 0.00 H new ATOM 0 HG11 VAL A 50 85.239 9.013 8.872 1.00 0.00 H new ATOM 0 HG12 VAL A 50 85.315 7.419 9.658 1.00 0.00 H new ATOM 0 HG13 VAL A 50 86.777 8.120 8.924 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.343 9.200 6.421 1.00 0.00 H new ATOM 0 HG22 VAL A 50 86.887 8.317 6.367 1.00 0.00 H new ATOM 0 HG23 VAL A 50 85.500 7.743 5.410 1.00 0.00 H new ATOM 511 N PRO A 51 84.136 4.553 6.651 1.00 0.00 N ATOM 512 CA PRO A 51 83.358 3.746 5.724 1.00 0.00 C ATOM 513 C PRO A 51 83.562 4.122 4.257 1.00 0.00 C ATOM 514 O PRO A 51 83.771 3.243 3.423 1.00 0.00 O ATOM 515 CB PRO A 51 81.914 4.012 6.168 1.00 0.00 C ATOM 516 CG PRO A 51 82.000 4.566 7.565 1.00 0.00 C ATOM 517 CD PRO A 51 83.461 4.625 7.946 1.00 0.00 C ATOM 0 HA PRO A 51 83.652 2.697 5.760 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.425 4.719 5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.325 3.095 6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 51 81.552 5.559 7.611 1.00 0.00 H new ATOM 0 HG3 PRO A 51 81.448 3.935 8.262 1.00 0.00 H new ATOM 0 HD2 PRO A 51 83.704 5.545 8.478 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.743 3.797 8.596 1.00 0.00 H new ATOM 525 N PRO A 52 83.486 5.419 3.905 1.00 0.00 N ATOM 526 CA PRO A 52 83.645 5.865 2.526 1.00 0.00 C ATOM 527 C PRO A 52 85.075 6.254 2.147 1.00 0.00 C ATOM 528 O PRO A 52 85.268 7.220 1.410 1.00 0.00 O ATOM 529 CB PRO A 52 82.736 7.088 2.484 1.00 0.00 C ATOM 530 CG PRO A 52 82.814 7.673 3.858 1.00 0.00 C ATOM 531 CD PRO A 52 83.206 6.557 4.801 1.00 0.00 C ATOM 0 HA PRO A 52 83.403 5.072 1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.069 7.802 1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.713 6.811 2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.547 8.479 3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.855 8.102 4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 52 84.081 6.824 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 52 82.404 6.326 5.502 1.00 0.00 H new ATOM 539 N GLU A 53 86.083 5.514 2.627 1.00 0.00 N ATOM 540 CA GLU A 53 87.462 5.830 2.291 1.00 0.00 C ATOM 541 C GLU A 53 88.337 4.578 2.133 1.00 0.00 C ATOM 542 O GLU A 53 88.312 3.920 1.094 1.00 0.00 O ATOM 543 CB GLU A 53 88.061 6.798 3.320 1.00 0.00 C ATOM 544 CG GLU A 53 87.295 8.106 3.469 1.00 0.00 C ATOM 545 CD GLU A 53 87.791 9.199 2.546 1.00 0.00 C ATOM 546 OE1 GLU A 53 88.991 9.534 2.613 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.979 9.718 1.753 1.00 0.00 O ATOM 0 H GLU A 53 85.965 4.707 3.239 1.00 0.00 H new ATOM 0 HA GLU A 53 87.448 6.320 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 53 88.100 6.301 4.289 1.00 0.00 H new ATOM 0 HB3 GLU A 53 89.089 7.023 3.035 1.00 0.00 H new ATOM 0 HG2 GLU A 53 86.238 7.925 3.271 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.372 8.449 4.501 1.00 0.00 H new ATOM 554 N ILE A 54 89.143 4.281 3.146 1.00 0.00 N ATOM 555 CA ILE A 54 90.052 3.127 3.116 1.00 0.00 C ATOM 556 C ILE A 54 89.888 2.274 4.367 1.00 0.00 C ATOM 557 O ILE A 54 90.638 1.321 4.584 1.00 0.00 O ATOM 558 CB ILE A 54 91.537 3.551 3.031 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.681 4.935 2.387 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.344 2.501 2.276 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.090 5.265 1.938 1.00 0.00 C ATOM 0 H ILE A 54 89.190 4.825 4.008 1.00 0.00 H new ATOM 0 HA ILE A 54 89.787 2.560 2.223 1.00 0.00 H new ATOM 0 HB ILE A 54 91.934 3.622 4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.014 4.995 1.527 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.352 5.691 3.099 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.387 2.812 2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.276 1.546 2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.947 2.393 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.107 6.260 1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.761 5.240 2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.418 4.533 1.200 1.00 0.00 H new ATOM 573 N LEU A 55 88.933 2.654 5.208 1.00 0.00 N ATOM 574 CA LEU A 55 88.687 1.946 6.465 1.00 0.00 C ATOM 575 C LEU A 55 88.464 0.443 6.271 1.00 0.00 C ATOM 576 O LEU A 55 88.519 -0.321 7.235 1.00 0.00 O ATOM 577 CB LEU A 55 87.491 2.557 7.196 1.00 0.00 C ATOM 578 CG LEU A 55 87.262 2.032 8.616 1.00 0.00 C ATOM 579 CD1 LEU A 55 88.403 2.452 9.532 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.930 2.527 9.162 1.00 0.00 C ATOM 0 H LEU A 55 88.314 3.448 5.045 1.00 0.00 H new ATOM 0 HA LEU A 55 89.588 2.062 7.067 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.626 3.638 7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.592 2.373 6.608 1.00 0.00 H new ATOM 0 HG LEU A 55 87.234 0.943 8.578 1.00 0.00 H new ATOM 0 HD11 LEU A 55 88.223 2.070 10.537 1.00 0.00 H new ATOM 0 HD12 LEU A 55 89.342 2.048 9.153 1.00 0.00 H new ATOM 0 HD13 LEU A 55 88.463 3.540 9.563 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.786 2.143 10.172 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.928 3.617 9.184 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.121 2.176 8.521 1.00 0.00 H new ATOM 592 N ALA A 56 88.202 0.030 5.035 1.00 0.00 N ATOM 593 CA ALA A 56 87.964 -1.381 4.706 1.00 0.00 C ATOM 594 C ALA A 56 88.737 -2.338 5.608 1.00 0.00 C ATOM 595 O ALA A 56 88.148 -3.155 6.318 1.00 0.00 O ATOM 596 CB ALA A 56 88.342 -1.649 3.255 1.00 0.00 C ATOM 0 H ALA A 56 88.148 0.657 4.232 1.00 0.00 H new ATOM 0 HA ALA A 56 86.901 -1.564 4.865 1.00 0.00 H new ATOM 0 HB1 ALA A 56 88.162 -2.698 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 56 87.738 -1.022 2.600 1.00 0.00 H new ATOM 0 HB3 ALA A 56 89.397 -1.419 3.105 1.00 0.00 H new ATOM 602 N MET A 57 90.058 -2.243 5.558 1.00 0.00 N ATOM 603 CA MET A 57 90.917 -3.112 6.350 1.00 0.00 C ATOM 604 C MET A 57 90.713 -2.887 7.845 1.00 0.00 C ATOM 605 O MET A 57 90.431 -1.773 8.284 1.00 0.00 O ATOM 606 CB MET A 57 92.383 -2.887 5.974 1.00 0.00 C ATOM 607 CG MET A 57 92.795 -3.598 4.693 1.00 0.00 C ATOM 608 SD MET A 57 94.325 -4.538 4.879 1.00 0.00 S ATOM 609 CE MET A 57 93.688 -6.210 4.948 1.00 0.00 C ATOM 0 H MET A 57 90.559 -1.572 4.976 1.00 0.00 H new ATOM 0 HA MET A 57 90.645 -4.144 6.130 1.00 0.00 H new ATOM 0 HB2 MET A 57 92.561 -1.818 5.861 1.00 0.00 H new ATOM 0 HB3 MET A 57 93.017 -3.231 6.791 1.00 0.00 H new ATOM 0 HG2 MET A 57 91.996 -4.271 4.383 1.00 0.00 H new ATOM 0 HG3 MET A 57 92.920 -2.863 3.898 1.00 0.00 H new ATOM 0 HE1 MET A 57 94.516 -6.910 5.062 1.00 0.00 H new ATOM 0 HE2 MET A 57 93.011 -6.307 5.797 1.00 0.00 H new ATOM 0 HE3 MET A 57 93.149 -6.432 4.027 1.00 0.00 H new ATOM 619 N HIS A 58 90.856 -3.960 8.620 1.00 0.00 N ATOM 620 CA HIS A 58 90.689 -3.890 10.067 1.00 0.00 C ATOM 621 C HIS A 58 91.990 -3.462 10.736 1.00 0.00 C ATOM 622 O HIS A 58 93.076 -3.860 10.314 1.00 0.00 O ATOM 623 CB HIS A 58 90.239 -5.247 10.615 1.00 0.00 C ATOM 624 CG HIS A 58 88.830 -5.253 11.126 1.00 0.00 C ATOM 625 ND1 HIS A 58 87.819 -5.862 10.427 1.00 0.00 N ATOM 626 CD2 HIS A 58 88.324 -4.714 12.262 1.00 0.00 C ATOM 627 CE1 HIS A 58 86.724 -5.685 11.146 1.00 0.00 C ATOM 628 NE2 HIS A 58 86.980 -4.995 12.268 1.00 0.00 N ATOM 0 H HIS A 58 91.088 -4.889 8.268 1.00 0.00 H new ATOM 0 HA HIS A 58 89.923 -3.147 10.289 1.00 0.00 H new ATOM 0 HB2 HIS A 58 90.334 -5.996 9.829 1.00 0.00 H new ATOM 0 HB3 HIS A 58 90.910 -5.544 11.421 1.00 0.00 H new ATOM 0 HD2 HIS A 58 88.872 -4.169 13.016 1.00 0.00 H new ATOM 0 HE1 HIS A 58 85.747 -6.050 10.866 1.00 0.00 H new ATOM 0 HE2 HIS A 58 86.306 -4.730 12.987 1.00 0.00 H new ATOM 636 N GLU A 59 91.876 -2.648 11.780 1.00 0.00 N ATOM 637 CA GLU A 59 93.046 -2.161 12.508 1.00 0.00 C ATOM 638 C GLU A 59 93.783 -1.102 11.695 1.00 0.00 C ATOM 639 O GLU A 59 93.905 0.047 12.121 1.00 0.00 O ATOM 640 CB GLU A 59 93.993 -3.317 12.844 1.00 0.00 C ATOM 641 CG GLU A 59 94.964 -3.000 13.969 1.00 0.00 C ATOM 642 CD GLU A 59 96.406 -3.280 13.592 1.00 0.00 C ATOM 643 OE1 GLU A 59 96.865 -2.745 12.562 1.00 0.00 O ATOM 644 OE2 GLU A 59 97.076 -4.035 14.330 1.00 0.00 O ATOM 0 H GLU A 59 90.985 -2.310 12.143 1.00 0.00 H new ATOM 0 HA GLU A 59 92.701 -1.710 13.438 1.00 0.00 H new ATOM 0 HB2 GLU A 59 93.403 -4.191 13.120 1.00 0.00 H new ATOM 0 HB3 GLU A 59 94.559 -3.584 11.951 1.00 0.00 H new ATOM 0 HG2 GLU A 59 94.862 -1.951 14.247 1.00 0.00 H new ATOM 0 HG3 GLU A 59 94.701 -3.589 14.848 1.00 0.00 H new ATOM 651 N ASN A 60 94.270 -1.492 10.520 1.00 0.00 N ATOM 652 CA ASN A 60 94.988 -0.569 9.650 1.00 0.00 C ATOM 653 C ASN A 60 94.039 0.484 9.089 1.00 0.00 C ATOM 654 O ASN A 60 93.532 0.351 7.977 1.00 0.00 O ATOM 655 CB ASN A 60 95.663 -1.329 8.507 1.00 0.00 C ATOM 656 CG ASN A 60 96.620 -0.455 7.718 1.00 0.00 C ATOM 657 OD1 ASN A 60 97.707 -0.121 8.191 1.00 0.00 O ATOM 658 ND2 ASN A 60 96.220 -0.083 6.509 1.00 0.00 N ATOM 0 H ASN A 60 94.180 -2.438 10.150 1.00 0.00 H new ATOM 0 HA ASN A 60 95.755 -0.068 10.240 1.00 0.00 H new ATOM 0 HB2 ASN A 60 96.205 -2.183 8.912 1.00 0.00 H new ATOM 0 HB3 ASN A 60 94.900 -1.725 7.837 1.00 0.00 H new ATOM 0 HD21 ASN A 60 96.822 0.504 5.931 1.00 0.00 H new ATOM 0 HD22 ASN A 60 95.311 -0.384 6.158 1.00 0.00 H new ATOM 665 N VAL A 61 93.802 1.528 9.875 1.00 0.00 N ATOM 666 CA VAL A 61 92.912 2.608 9.471 1.00 0.00 C ATOM 667 C VAL A 61 93.637 3.620 8.590 1.00 0.00 C ATOM 668 O VAL A 61 94.795 3.955 8.846 1.00 0.00 O ATOM 669 CB VAL A 61 92.333 3.335 10.697 1.00 0.00 C ATOM 670 CG1 VAL A 61 91.396 2.417 11.470 1.00 0.00 C ATOM 671 CG2 VAL A 61 93.452 3.849 11.594 1.00 0.00 C ATOM 0 H VAL A 61 94.216 1.649 10.799 1.00 0.00 H new ATOM 0 HA VAL A 61 92.099 2.156 8.902 1.00 0.00 H new ATOM 0 HB VAL A 61 91.757 4.193 10.349 1.00 0.00 H new ATOM 0 HG11 VAL A 61 90.996 2.949 12.334 1.00 0.00 H new ATOM 0 HG12 VAL A 61 90.575 2.107 10.823 1.00 0.00 H new ATOM 0 HG13 VAL A 61 91.945 1.538 11.807 1.00 0.00 H new ATOM 0 HG21 VAL A 61 93.022 4.360 12.455 1.00 0.00 H new ATOM 0 HG22 VAL A 61 94.059 3.010 11.935 1.00 0.00 H new ATOM 0 HG23 VAL A 61 94.077 4.545 11.034 1.00 0.00 H new ATOM 681 N LEU A 62 92.954 4.108 7.554 1.00 0.00 N ATOM 682 CA LEU A 62 93.547 5.083 6.643 1.00 0.00 C ATOM 683 C LEU A 62 94.664 4.451 5.816 1.00 0.00 C ATOM 684 O LEU A 62 94.546 4.304 4.600 1.00 0.00 O ATOM 685 CB LEU A 62 94.094 6.283 7.425 1.00 0.00 C ATOM 686 CG LEU A 62 94.147 7.601 6.644 1.00 0.00 C ATOM 687 CD1 LEU A 62 93.385 8.695 7.380 1.00 0.00 C ATOM 688 CD2 LEU A 62 95.589 8.028 6.410 1.00 0.00 C ATOM 0 H LEU A 62 91.995 3.845 7.327 1.00 0.00 H new ATOM 0 HA LEU A 62 92.766 5.425 5.965 1.00 0.00 H new ATOM 0 HB2 LEU A 62 93.478 6.429 8.312 1.00 0.00 H new ATOM 0 HB3 LEU A 62 95.100 6.043 7.771 1.00 0.00 H new ATOM 0 HG LEU A 62 93.671 7.441 5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 62 93.436 9.622 6.808 1.00 0.00 H new ATOM 0 HD12 LEU A 62 92.343 8.397 7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 62 93.830 8.850 8.363 1.00 0.00 H new ATOM 0 HD21 LEU A 62 95.605 8.965 5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 62 96.088 8.166 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 62 96.108 7.258 5.839 1.00 0.00 H new ATOM 700 N LYS A 63 95.750 4.073 6.486 1.00 0.00 N ATOM 701 CA LYS A 63 96.887 3.456 5.814 1.00 0.00 C ATOM 702 C LYS A 63 97.900 2.935 6.831 1.00 0.00 C ATOM 703 O LYS A 63 97.613 3.011 8.044 1.00 0.00 O ATOM 704 CB LYS A 63 97.557 4.462 4.875 1.00 0.00 C ATOM 705 CG LYS A 63 97.344 4.151 3.401 1.00 0.00 C ATOM 706 CD LYS A 63 98.577 3.514 2.781 1.00 0.00 C ATOM 707 CE LYS A 63 99.515 4.561 2.203 1.00 0.00 C ATOM 708 NZ LYS A 63 100.110 5.422 3.264 1.00 0.00 N ATOM 709 OXT LYS A 63 98.972 2.455 6.404 1.00 0.00 O ATOM 0 H LYS A 63 95.865 4.184 7.493 1.00 0.00 H new ATOM 0 HA LYS A 63 96.521 2.613 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 63 97.170 5.459 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 63 98.627 4.484 5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 63 96.492 3.481 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 63 97.100 5.069 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 63 99.104 2.929 3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 63 98.274 2.822 1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 63 100.312 4.067 1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 63 98.970 5.184 1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 100.877 5.994 2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 99.378 6.051 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 100.491 4.823 4.024 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.577 1.794 -0.923 1.00 0.00 ZN