USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=11 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 28 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 37 HIS :FLIP no HD1:sc= -3.68! C(o=-4.3!,f=-3.7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -2.84! USER MOD Single : A 30 HIS : no HD1:sc= -14.9! C(o=-15!,f=-16!) USER MOD Single : A 32 THR OG1 : rot -4:sc= 0.789 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 58:sc= 0.638 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -4.06! C(o=-5.8!,f=-4.1!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 168:sc= -0.498 (180deg=-0.772) USER MOD Single : A 58 HIS :FLIP no HD1:sc= -0.107 F(o=-0.87,f=-0.11) USER MOD Single : A 60 ASN : amide:sc=-0.00319 X(o=-0.0032,f=-0.15) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 99.341 -11.012 -1.363 1.00 0.00 N ATOM 2 CA ARG A 16 98.347 -11.490 -0.407 1.00 0.00 C ATOM 3 C ARG A 16 97.595 -10.323 0.224 1.00 0.00 C ATOM 4 O ARG A 16 98.124 -9.628 1.091 1.00 0.00 O ATOM 5 CB ARG A 16 99.021 -12.331 0.681 1.00 0.00 C ATOM 6 CG ARG A 16 98.649 -13.805 0.630 1.00 0.00 C ATOM 7 CD ARG A 16 99.801 -14.664 0.127 1.00 0.00 C ATOM 8 NE ARG A 16 99.507 -15.268 -1.170 1.00 0.00 N ATOM 9 CZ ARG A 16 100.151 -16.326 -1.658 1.00 0.00 C ATOM 10 NH1 ARG A 16 101.125 -16.900 -0.961 1.00 0.00 N ATOM 11 NH2 ARG A 16 99.818 -16.814 -2.846 1.00 0.00 N ATOM 0 HA ARG A 16 97.629 -12.111 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 16 100.102 -12.234 0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 16 98.750 -11.930 1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 16 98.354 -14.140 1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 16 97.785 -13.939 -0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 16 100.701 -14.054 0.047 1.00 0.00 H new ATOM 0 HD3 ARG A 16 100.012 -15.449 0.853 1.00 0.00 H new ATOM 0 HE ARG A 16 98.765 -14.855 -1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 16 101.384 -16.530 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 16 101.614 -17.710 -1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 16 99.069 -16.379 -3.385 1.00 0.00 H new ATOM 0 HH22 ARG A 16 100.311 -17.625 -3.221 1.00 0.00 H new ATOM 25 N GLU A 17 96.357 -10.112 -0.217 1.00 0.00 N ATOM 26 CA GLU A 17 95.535 -9.026 0.306 1.00 0.00 C ATOM 27 C GLU A 17 94.060 -9.253 -0.017 1.00 0.00 C ATOM 28 O GLU A 17 93.683 -10.303 -0.534 1.00 0.00 O ATOM 29 CB GLU A 17 95.999 -7.686 -0.272 1.00 0.00 C ATOM 30 CG GLU A 17 96.911 -6.906 0.663 1.00 0.00 C ATOM 31 CD GLU A 17 98.090 -6.284 -0.060 1.00 0.00 C ATOM 32 OE1 GLU A 17 99.115 -6.977 -0.230 1.00 0.00 O ATOM 33 OE2 GLU A 17 97.988 -5.104 -0.458 1.00 0.00 O ATOM 0 H GLU A 17 95.903 -10.678 -0.934 1.00 0.00 H new ATOM 0 HA GLU A 17 95.649 -9.005 1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 17 96.522 -7.866 -1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 17 95.125 -7.078 -0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 17 96.336 -6.122 1.155 1.00 0.00 H new ATOM 0 HG3 GLU A 17 97.278 -7.571 1.445 1.00 0.00 H new ATOM 40 N SER A 18 93.232 -8.258 0.294 1.00 0.00 N ATOM 41 CA SER A 18 91.797 -8.348 0.037 1.00 0.00 C ATOM 42 C SER A 18 91.277 -7.064 -0.604 1.00 0.00 C ATOM 43 O SER A 18 92.022 -6.102 -0.787 1.00 0.00 O ATOM 44 CB SER A 18 91.041 -8.626 1.337 1.00 0.00 C ATOM 45 OG SER A 18 91.290 -9.942 1.801 1.00 0.00 O ATOM 0 H SER A 18 93.530 -7.382 0.723 1.00 0.00 H new ATOM 0 HA SER A 18 91.628 -9.172 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 18 91.342 -7.906 2.098 1.00 0.00 H new ATOM 0 HB3 SER A 18 89.972 -8.490 1.176 1.00 0.00 H new ATOM 0 HG SER A 18 90.797 -10.094 2.634 1.00 0.00 H new ATOM 51 N LYS A 19 89.991 -7.058 -0.949 1.00 0.00 N ATOM 52 CA LYS A 19 89.378 -5.905 -1.576 1.00 0.00 C ATOM 53 C LYS A 19 89.025 -4.843 -0.547 1.00 0.00 C ATOM 54 O LYS A 19 88.422 -5.122 0.488 1.00 0.00 O ATOM 55 CB LYS A 19 88.132 -6.302 -2.362 1.00 0.00 C ATOM 56 CG LYS A 19 88.275 -7.612 -3.124 1.00 0.00 C ATOM 57 CD LYS A 19 88.407 -7.375 -4.619 1.00 0.00 C ATOM 58 CE LYS A 19 88.082 -8.632 -5.412 1.00 0.00 C ATOM 59 NZ LYS A 19 88.924 -8.754 -6.634 1.00 0.00 N ATOM 0 H LYS A 19 89.358 -7.844 -0.802 1.00 0.00 H new ATOM 0 HA LYS A 19 90.108 -5.488 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 19 87.291 -6.383 -1.674 1.00 0.00 H new ATOM 0 HB3 LYS A 19 87.891 -5.507 -3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.150 -8.151 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 19 87.408 -8.244 -2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 19 87.738 -6.569 -4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 19 89.422 -7.050 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 19 88.231 -9.508 -4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 87.030 -8.619 -5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 88.670 -9.624 -7.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 88.763 -7.931 -7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 89.927 -8.792 -6.362 1.00 0.00 H new ATOM 73 N CYS A 20 89.414 -3.626 -0.863 1.00 0.00 N ATOM 74 CA CYS A 20 89.174 -2.469 -0.010 1.00 0.00 C ATOM 75 C CYS A 20 87.706 -2.044 0.001 1.00 0.00 C ATOM 76 O CYS A 20 87.209 -1.569 1.019 1.00 0.00 O ATOM 77 CB CYS A 20 90.028 -1.292 -0.478 1.00 0.00 C ATOM 78 SG CYS A 20 89.681 0.264 0.400 1.00 0.00 S ATOM 0 H CYS A 20 89.911 -3.404 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 20 89.446 -2.761 1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.080 -1.545 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 20 89.866 -1.140 -1.545 1.00 0.00 H new ATOM 83 N PRO A 21 86.994 -2.159 -1.136 1.00 0.00 N ATOM 84 CA PRO A 21 85.593 -1.750 -1.217 1.00 0.00 C ATOM 85 C PRO A 21 84.760 -2.266 -0.053 1.00 0.00 C ATOM 86 O PRO A 21 84.071 -3.278 -0.169 1.00 0.00 O ATOM 87 CB PRO A 21 85.118 -2.367 -2.528 1.00 0.00 C ATOM 88 CG PRO A 21 86.341 -2.432 -3.372 1.00 0.00 C ATOM 89 CD PRO A 21 87.493 -2.665 -2.429 1.00 0.00 C ATOM 0 HA PRO A 21 85.488 -0.666 -1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 21 84.692 -3.358 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 21 84.344 -1.758 -2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 21 86.267 -3.238 -4.102 1.00 0.00 H new ATOM 0 HG3 PRO A 21 86.477 -1.506 -3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 21 87.756 -3.721 -2.371 1.00 0.00 H new ATOM 0 HD3 PRO A 21 88.387 -2.131 -2.750 1.00 0.00 H new ATOM 97 N THR A 22 84.825 -1.560 1.069 1.00 0.00 N ATOM 98 CA THR A 22 84.064 -1.948 2.247 1.00 0.00 C ATOM 99 C THR A 22 82.674 -1.321 2.174 1.00 0.00 C ATOM 100 O THR A 22 82.381 -0.585 1.230 1.00 0.00 O ATOM 101 CB THR A 22 84.819 -1.529 3.519 1.00 0.00 C ATOM 102 OG1 THR A 22 84.747 -2.542 4.506 1.00 0.00 O ATOM 103 CG2 THR A 22 84.332 -0.237 4.146 1.00 0.00 C ATOM 0 H THR A 22 85.393 -0.721 1.187 1.00 0.00 H new ATOM 0 HA THR A 22 83.946 -3.031 2.281 1.00 0.00 H new ATOM 0 HB THR A 22 85.843 -1.368 3.183 1.00 0.00 H new ATOM 0 HG1 THR A 22 85.235 -2.255 5.306 1.00 0.00 H new ATOM 0 HG21 THR A 22 84.921 -0.020 5.037 1.00 0.00 H new ATOM 0 HG22 THR A 22 84.442 0.578 3.431 1.00 0.00 H new ATOM 0 HG23 THR A 22 83.282 -0.339 4.421 1.00 0.00 H new ATOM 111 N PRO A 23 81.790 -1.593 3.151 1.00 0.00 N ATOM 112 CA PRO A 23 80.433 -1.036 3.158 1.00 0.00 C ATOM 113 C PRO A 23 80.395 0.435 2.744 1.00 0.00 C ATOM 114 O PRO A 23 79.368 0.933 2.281 1.00 0.00 O ATOM 115 CB PRO A 23 80.008 -1.205 4.612 1.00 0.00 C ATOM 116 CG PRO A 23 80.707 -2.445 5.052 1.00 0.00 C ATOM 117 CD PRO A 23 82.027 -2.462 4.323 1.00 0.00 C ATOM 0 HA PRO A 23 79.778 -1.533 2.443 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.301 -0.346 5.216 1.00 0.00 H new ATOM 0 HB3 PRO A 23 78.926 -1.303 4.702 1.00 0.00 H new ATOM 0 HG2 PRO A 23 80.858 -2.445 6.131 1.00 0.00 H new ATOM 0 HG3 PRO A 23 80.118 -3.330 4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 23 82.835 -2.081 4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.306 -3.472 4.023 1.00 0.00 H new ATOM 125 N GLY A 24 81.520 1.126 2.912 1.00 0.00 N ATOM 126 CA GLY A 24 81.595 2.525 2.550 1.00 0.00 C ATOM 127 C GLY A 24 82.371 2.771 1.265 1.00 0.00 C ATOM 128 O GLY A 24 81.790 3.206 0.269 1.00 0.00 O ATOM 0 H GLY A 24 82.382 0.737 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 24 80.585 2.919 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.065 3.079 3.362 1.00 0.00 H new ATOM 132 N CYS A 25 83.690 2.516 1.275 1.00 0.00 N ATOM 133 CA CYS A 25 84.514 2.751 0.081 1.00 0.00 C ATOM 134 C CYS A 25 83.840 2.175 -1.164 1.00 0.00 C ATOM 135 O CYS A 25 83.031 1.252 -1.071 1.00 0.00 O ATOM 136 CB CYS A 25 85.945 2.176 0.200 1.00 0.00 C ATOM 137 SG CYS A 25 86.991 2.691 -1.221 1.00 0.00 S ATOM 0 H CYS A 25 84.200 2.154 2.081 1.00 0.00 H new ATOM 0 HA CYS A 25 84.605 3.834 -0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.399 2.515 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 25 85.900 1.088 0.246 1.00 0.00 H new ATOM 142 N ASP A 26 84.172 2.727 -2.331 1.00 0.00 N ATOM 143 CA ASP A 26 83.590 2.266 -3.583 1.00 0.00 C ATOM 144 C ASP A 26 84.615 1.496 -4.404 1.00 0.00 C ATOM 145 O ASP A 26 84.312 0.449 -4.974 1.00 0.00 O ATOM 146 CB ASP A 26 83.068 3.455 -4.387 1.00 0.00 C ATOM 147 CG ASP A 26 82.088 3.041 -5.468 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.002 2.533 -5.122 1.00 0.00 O ATOM 149 OD2 ASP A 26 82.409 3.225 -6.661 1.00 0.00 O ATOM 0 H ASP A 26 84.839 3.492 -2.431 1.00 0.00 H new ATOM 0 HA ASP A 26 82.761 1.598 -3.350 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.583 4.161 -3.712 1.00 0.00 H new ATOM 0 HB3 ASP A 26 83.908 3.977 -4.844 1.00 0.00 H new ATOM 154 N GLY A 27 85.831 2.024 -4.463 1.00 0.00 N ATOM 155 CA GLY A 27 86.882 1.377 -5.219 1.00 0.00 C ATOM 156 C GLY A 27 87.019 1.956 -6.602 1.00 0.00 C ATOM 157 O GLY A 27 86.834 1.267 -7.607 1.00 0.00 O ATOM 0 H GLY A 27 86.107 2.890 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 27 87.828 1.481 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 27 86.672 0.310 -5.292 1.00 0.00 H new ATOM 161 N THR A 28 87.336 3.233 -6.640 1.00 0.00 N ATOM 162 CA THR A 28 87.506 3.951 -7.884 1.00 0.00 C ATOM 163 C THR A 28 88.441 5.149 -7.708 1.00 0.00 C ATOM 164 O THR A 28 88.270 5.957 -6.794 1.00 0.00 O ATOM 165 CB THR A 28 86.135 4.393 -8.406 1.00 0.00 C ATOM 166 OG1 THR A 28 85.781 3.663 -9.567 1.00 0.00 O ATOM 167 CG2 THR A 28 86.038 5.867 -8.746 1.00 0.00 C ATOM 0 H THR A 28 87.483 3.803 -5.807 1.00 0.00 H new ATOM 0 HA THR A 28 87.968 3.288 -8.615 1.00 0.00 H new ATOM 0 HB THR A 28 85.452 4.195 -7.580 1.00 0.00 H new ATOM 0 HG1 THR A 28 84.902 3.959 -9.884 1.00 0.00 H new ATOM 0 HG21 THR A 28 85.035 6.092 -9.107 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.244 6.460 -7.855 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.765 6.110 -9.520 1.00 0.00 H new ATOM 175 N GLY A 29 89.417 5.263 -8.607 1.00 0.00 N ATOM 176 CA GLY A 29 90.358 6.371 -8.559 1.00 0.00 C ATOM 177 C GLY A 29 91.586 6.077 -7.717 1.00 0.00 C ATOM 178 O GLY A 29 92.265 7.000 -7.285 1.00 0.00 O ATOM 0 H GLY A 29 89.573 4.605 -9.371 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.672 6.617 -9.574 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.853 7.251 -8.159 1.00 0.00 H new ATOM 182 N HIS A 30 91.893 4.791 -7.531 1.00 0.00 N ATOM 183 CA HIS A 30 93.068 4.339 -6.765 1.00 0.00 C ATOM 184 C HIS A 30 93.548 5.391 -5.766 1.00 0.00 C ATOM 185 O HIS A 30 92.803 6.267 -5.371 1.00 0.00 O ATOM 186 CB HIS A 30 94.157 4.007 -7.766 1.00 0.00 C ATOM 187 CG HIS A 30 95.065 2.864 -7.421 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.393 3.060 -7.126 1.00 0.00 N ATOM 189 CD2 HIS A 30 94.808 1.535 -7.438 1.00 0.00 C ATOM 190 CE1 HIS A 30 96.913 1.851 -6.984 1.00 0.00 C ATOM 191 NE2 HIS A 30 95.988 0.897 -7.160 1.00 0.00 N ATOM 0 H HIS A 30 91.333 4.026 -7.908 1.00 0.00 H new ATOM 0 HA HIS A 30 92.803 3.464 -6.172 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.684 3.788 -8.723 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.770 4.897 -7.909 1.00 0.00 H new ATOM 0 HD2 HIS A 30 93.855 1.067 -7.633 1.00 0.00 H new ATOM 0 HE1 HIS A 30 97.951 1.658 -6.755 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.135 -0.111 -7.099 1.00 0.00 H new ATOM 199 N VAL A 31 94.792 5.287 -5.357 1.00 0.00 N ATOM 200 CA VAL A 31 95.366 6.240 -4.401 1.00 0.00 C ATOM 201 C VAL A 31 95.457 7.663 -4.960 1.00 0.00 C ATOM 202 O VAL A 31 95.276 8.625 -4.216 1.00 0.00 O ATOM 203 CB VAL A 31 96.766 5.800 -3.930 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.722 5.695 -5.109 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.307 6.759 -2.878 1.00 0.00 C ATOM 0 H VAL A 31 95.435 4.557 -5.664 1.00 0.00 H new ATOM 0 HA VAL A 31 94.680 6.247 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 31 96.678 4.813 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.704 5.383 -4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.343 4.961 -5.820 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.804 6.666 -5.598 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.296 6.430 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.377 7.761 -3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.636 6.774 -2.019 1.00 0.00 H new ATOM 215 N THR A 32 95.742 7.811 -6.249 1.00 0.00 N ATOM 216 CA THR A 32 95.855 9.141 -6.838 1.00 0.00 C ATOM 217 C THR A 32 95.019 9.261 -8.109 1.00 0.00 C ATOM 218 O THR A 32 95.251 10.143 -8.931 1.00 0.00 O ATOM 219 CB THR A 32 97.320 9.452 -7.138 1.00 0.00 C ATOM 220 OG1 THR A 32 97.432 10.597 -7.965 1.00 0.00 O ATOM 221 CG2 THR A 32 98.044 8.311 -7.820 1.00 0.00 C ATOM 0 H THR A 32 95.897 7.040 -6.898 1.00 0.00 H new ATOM 0 HA THR A 32 95.471 9.865 -6.119 1.00 0.00 H new ATOM 0 HB THR A 32 97.785 9.625 -6.168 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.537 10.905 -8.220 1.00 0.00 H new ATOM 0 HG21 THR A 32 99.080 8.596 -8.005 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.019 7.430 -7.179 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.555 8.084 -8.767 1.00 0.00 H new ATOM 229 N GLY A 33 94.030 8.386 -8.253 1.00 0.00 N ATOM 230 CA GLY A 33 93.178 8.430 -9.419 1.00 0.00 C ATOM 231 C GLY A 33 93.954 8.238 -10.700 1.00 0.00 C ATOM 232 O GLY A 33 93.453 8.520 -11.787 1.00 0.00 O ATOM 0 H GLY A 33 93.806 7.650 -7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 33 92.415 7.656 -9.339 1.00 0.00 H new ATOM 0 HA3 GLY A 33 92.658 9.388 -9.451 1.00 0.00 H new ATOM 236 N LEU A 34 95.175 7.739 -10.573 1.00 0.00 N ATOM 237 CA LEU A 34 96.017 7.499 -11.734 1.00 0.00 C ATOM 238 C LEU A 34 95.927 6.054 -12.147 1.00 0.00 C ATOM 239 O LEU A 34 96.601 5.614 -13.080 1.00 0.00 O ATOM 240 CB LEU A 34 97.460 7.867 -11.440 1.00 0.00 C ATOM 241 CG LEU A 34 97.619 9.301 -10.996 1.00 0.00 C ATOM 242 CD1 LEU A 34 98.970 9.521 -10.331 1.00 0.00 C ATOM 243 CD2 LEU A 34 97.440 10.247 -12.174 1.00 0.00 C ATOM 0 H LEU A 34 95.603 7.493 -9.680 1.00 0.00 H new ATOM 0 HA LEU A 34 95.662 8.127 -12.551 1.00 0.00 H new ATOM 0 HB2 LEU A 34 97.848 7.206 -10.665 1.00 0.00 H new ATOM 0 HB3 LEU A 34 98.062 7.699 -12.333 1.00 0.00 H new ATOM 0 HG LEU A 34 96.844 9.515 -10.260 1.00 0.00 H new ATOM 0 HD11 LEU A 34 99.058 10.562 -10.021 1.00 0.00 H new ATOM 0 HD12 LEU A 34 99.055 8.874 -9.458 1.00 0.00 H new ATOM 0 HD13 LEU A 34 99.766 9.284 -11.037 1.00 0.00 H new ATOM 0 HD21 LEU A 34 97.558 11.276 -11.835 1.00 0.00 H new ATOM 0 HD22 LEU A 34 98.189 10.027 -12.934 1.00 0.00 H new ATOM 0 HD23 LEU A 34 96.444 10.116 -12.598 1.00 0.00 H new ATOM 255 N TYR A 35 95.088 5.311 -11.438 1.00 0.00 N ATOM 256 CA TYR A 35 94.917 3.904 -11.734 1.00 0.00 C ATOM 257 C TYR A 35 93.458 3.625 -12.061 1.00 0.00 C ATOM 258 O TYR A 35 92.573 4.385 -11.668 1.00 0.00 O ATOM 259 CB TYR A 35 95.369 3.043 -10.553 1.00 0.00 C ATOM 260 CG TYR A 35 96.752 3.370 -10.023 1.00 0.00 C ATOM 261 CD1 TYR A 35 97.094 4.668 -9.685 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.714 2.381 -9.860 1.00 0.00 C ATOM 263 CE1 TYR A 35 98.350 4.978 -9.204 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.973 2.681 -9.378 1.00 0.00 C ATOM 265 CZ TYR A 35 99.286 3.982 -9.054 1.00 0.00 C ATOM 266 OH TYR A 35 100.540 4.286 -8.576 1.00 0.00 O ATOM 0 H TYR A 35 94.523 5.658 -10.663 1.00 0.00 H new ATOM 0 HA TYR A 35 95.534 3.649 -12.595 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.648 3.155 -9.743 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.349 1.996 -10.855 1.00 0.00 H new ATOM 0 HD1 TYR A 35 96.363 5.455 -9.800 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.473 1.360 -10.115 1.00 0.00 H new ATOM 0 HE1 TYR A 35 98.596 5.998 -8.947 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.708 1.899 -9.256 1.00 0.00 H new ATOM 0 HH TYR A 35 101.079 3.469 -8.529 1.00 0.00 H new ATOM 276 N PRO A 36 93.171 2.532 -12.773 1.00 0.00 N ATOM 277 CA PRO A 36 91.801 2.177 -13.112 1.00 0.00 C ATOM 278 C PRO A 36 91.040 1.701 -11.880 1.00 0.00 C ATOM 279 O PRO A 36 90.374 0.665 -11.920 1.00 0.00 O ATOM 280 CB PRO A 36 91.951 1.034 -14.132 1.00 0.00 C ATOM 281 CG PRO A 36 93.408 0.976 -14.467 1.00 0.00 C ATOM 282 CD PRO A 36 94.134 1.554 -13.287 1.00 0.00 C ATOM 0 HA PRO A 36 91.238 3.023 -13.507 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.608 0.088 -13.713 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.352 1.224 -15.023 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.724 -0.051 -14.653 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.622 1.545 -15.372 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.375 0.792 -12.545 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.074 2.023 -13.578 1.00 0.00 H new ATOM 290 N HIS A 37 91.181 2.446 -10.769 1.00 0.00 N ATOM 291 CA HIS A 37 90.552 2.104 -9.506 1.00 0.00 C ATOM 292 C HIS A 37 91.496 1.228 -8.727 1.00 0.00 C ATOM 293 O HIS A 37 92.577 0.885 -9.202 1.00 0.00 O ATOM 294 CB HIS A 37 89.207 1.383 -9.662 1.00 0.00 C ATOM 295 CG HIS A 37 88.369 1.863 -10.806 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.293 3.095 -11.357 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 87.512 1.021 -11.471 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.380 3.020 -12.376 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 86.936 1.755 -12.405 1.00 0.00 N flip ATOM 0 H HIS A 37 91.737 3.300 -10.734 1.00 0.00 H new ATOM 0 HA HIS A 37 90.342 3.039 -8.986 1.00 0.00 H new ATOM 0 HB2 HIS A 37 89.394 0.317 -9.789 1.00 0.00 H new ATOM 0 HB3 HIS A 37 88.639 1.499 -8.739 1.00 0.00 H new ATOM 0 HD2 HIS A 37 87.344 -0.027 -11.271 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.077 3.824 -13.030 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.242 1.404 -13.065 1.00 0.00 H new ATOM 307 N HIS A 38 91.071 0.844 -7.552 1.00 0.00 N ATOM 308 CA HIS A 38 91.867 -0.032 -6.707 1.00 0.00 C ATOM 309 C HIS A 38 91.054 -1.255 -6.329 1.00 0.00 C ATOM 310 O HIS A 38 91.487 -2.388 -6.536 1.00 0.00 O ATOM 311 CB HIS A 38 92.377 0.704 -5.459 1.00 0.00 C ATOM 312 CG HIS A 38 91.308 1.322 -4.609 1.00 0.00 C ATOM 313 ND1 HIS A 38 90.745 2.554 -4.852 1.00 0.00 N ATOM 314 CD2 HIS A 38 90.717 0.851 -3.486 1.00 0.00 C ATOM 315 CE1 HIS A 38 89.828 2.783 -3.887 1.00 0.00 C ATOM 316 NE2 HIS A 38 89.774 1.773 -3.024 1.00 0.00 N ATOM 0 H HIS A 38 90.175 1.121 -7.150 1.00 0.00 H new ATOM 0 HA HIS A 38 92.744 -0.353 -7.268 1.00 0.00 H new ATOM 0 HB2 HIS A 38 92.946 0.003 -4.849 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.068 1.486 -5.773 1.00 0.00 H new ATOM 0 HD1 HIS A 38 90.978 3.181 -5.622 1.00 0.00 H new ATOM 0 HD2 HIS A 38 90.941 -0.096 -3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.218 3.672 -3.825 1.00 0.00 H new ATOM 324 N ARG A 39 89.865 -1.022 -5.793 1.00 0.00 N ATOM 325 CA ARG A 39 88.972 -2.106 -5.403 1.00 0.00 C ATOM 326 C ARG A 39 89.709 -3.204 -4.640 1.00 0.00 C ATOM 327 O ARG A 39 89.221 -4.330 -4.543 1.00 0.00 O ATOM 328 CB ARG A 39 88.306 -2.699 -6.649 1.00 0.00 C ATOM 329 CG ARG A 39 87.049 -3.498 -6.354 1.00 0.00 C ATOM 330 CD ARG A 39 86.616 -4.322 -7.554 1.00 0.00 C ATOM 331 NE ARG A 39 85.519 -5.231 -7.230 1.00 0.00 N ATOM 332 CZ ARG A 39 85.124 -6.227 -8.019 1.00 0.00 C ATOM 333 NH1 ARG A 39 85.729 -6.446 -9.178 1.00 0.00 N ATOM 334 NH2 ARG A 39 84.117 -7.007 -7.647 1.00 0.00 N ATOM 0 H ARG A 39 89.494 -0.088 -5.617 1.00 0.00 H new ATOM 0 HA ARG A 39 88.215 -1.691 -4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 39 88.057 -1.890 -7.336 1.00 0.00 H new ATOM 0 HB3 ARG A 39 89.022 -3.342 -7.160 1.00 0.00 H new ATOM 0 HG2 ARG A 39 87.227 -4.157 -5.504 1.00 0.00 H new ATOM 0 HG3 ARG A 39 86.245 -2.820 -6.068 1.00 0.00 H new ATOM 0 HD2 ARG A 39 86.308 -3.655 -8.359 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.465 -4.897 -7.924 1.00 0.00 H new ATOM 0 HE ARG A 39 85.027 -5.094 -6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 39 86.503 -5.849 -9.470 1.00 0.00 H new ATOM 0 HH12 ARG A 39 85.421 -7.211 -9.778 1.00 0.00 H new ATOM 0 HH21 ARG A 39 83.647 -6.843 -6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 39 83.813 -7.771 -8.251 1.00 0.00 H new ATOM 348 N SER A 40 90.883 -2.885 -4.096 1.00 0.00 N ATOM 349 CA SER A 40 91.652 -3.874 -3.355 1.00 0.00 C ATOM 350 C SER A 40 92.761 -3.245 -2.521 1.00 0.00 C ATOM 351 O SER A 40 93.735 -3.921 -2.186 1.00 0.00 O ATOM 352 CB SER A 40 92.237 -4.924 -4.302 1.00 0.00 C ATOM 353 OG SER A 40 91.866 -4.670 -5.646 1.00 0.00 O ATOM 0 H SER A 40 91.314 -1.963 -4.155 1.00 0.00 H new ATOM 0 HA SER A 40 90.960 -4.357 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.324 -4.928 -4.217 1.00 0.00 H new ATOM 0 HB3 SER A 40 91.891 -5.915 -4.008 1.00 0.00 H new ATOM 0 HG SER A 40 92.174 -3.777 -5.907 1.00 0.00 H new ATOM 359 N LEU A 41 92.624 -1.961 -2.178 1.00 0.00 N ATOM 360 CA LEU A 41 93.629 -1.287 -1.372 1.00 0.00 C ATOM 361 C LEU A 41 94.818 -0.921 -2.234 1.00 0.00 C ATOM 362 O LEU A 41 94.698 -0.856 -3.455 1.00 0.00 O ATOM 363 CB LEU A 41 94.060 -2.163 -0.188 1.00 0.00 C ATOM 364 CG LEU A 41 92.927 -2.950 0.481 1.00 0.00 C ATOM 365 CD1 LEU A 41 93.418 -4.314 0.939 1.00 0.00 C ATOM 366 CD2 LEU A 41 92.350 -2.170 1.653 1.00 0.00 C ATOM 0 H LEU A 41 91.832 -1.377 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 41 93.196 -0.373 -0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 41 94.817 -2.867 -0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 41 94.533 -1.528 0.561 1.00 0.00 H new ATOM 0 HG LEU A 41 92.136 -3.099 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 41 92.599 -4.856 1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 41 93.779 -4.878 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 41 94.229 -4.187 1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 41 91.548 -2.746 2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 41 93.133 -1.986 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 41 91.955 -1.218 1.298 1.00 0.00 H new ATOM 378 N SER A 42 95.961 -0.659 -1.612 1.00 0.00 N ATOM 379 CA SER A 42 97.153 -0.271 -2.356 1.00 0.00 C ATOM 380 C SER A 42 96.973 1.144 -2.889 1.00 0.00 C ATOM 381 O SER A 42 97.804 2.021 -2.649 1.00 0.00 O ATOM 382 CB SER A 42 97.416 -1.241 -3.512 1.00 0.00 C ATOM 383 OG SER A 42 97.205 -2.583 -3.111 1.00 0.00 O ATOM 0 H SER A 42 96.088 -0.708 -0.601 1.00 0.00 H new ATOM 0 HA SER A 42 98.013 -0.305 -1.687 1.00 0.00 H new ATOM 0 HB2 SER A 42 96.760 -1.001 -4.348 1.00 0.00 H new ATOM 0 HB3 SER A 42 98.440 -1.121 -3.866 1.00 0.00 H new ATOM 0 HG SER A 42 97.378 -3.182 -3.868 1.00 0.00 H new ATOM 389 N GLY A 43 95.866 1.360 -3.594 1.00 0.00 N ATOM 390 CA GLY A 43 95.567 2.660 -4.124 1.00 0.00 C ATOM 391 C GLY A 43 94.628 3.413 -3.221 1.00 0.00 C ATOM 392 O GLY A 43 95.055 4.091 -2.286 1.00 0.00 O ATOM 0 H GLY A 43 95.170 0.644 -3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.490 3.227 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.121 2.558 -5.113 1.00 0.00 H new ATOM 396 N CYS A 44 93.341 3.260 -3.487 1.00 0.00 N ATOM 397 CA CYS A 44 92.303 3.920 -2.679 1.00 0.00 C ATOM 398 C CYS A 44 92.544 5.434 -2.592 1.00 0.00 C ATOM 399 O CYS A 44 93.486 5.869 -1.932 1.00 0.00 O ATOM 400 CB CYS A 44 92.268 3.321 -1.275 1.00 0.00 C ATOM 401 SG CYS A 44 90.679 3.545 -0.423 1.00 0.00 S ATOM 0 H CYS A 44 92.981 2.689 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 44 91.343 3.754 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.489 2.255 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.058 3.775 -0.676 1.00 0.00 H new ATOM 406 N PRO A 45 91.707 6.260 -3.267 1.00 0.00 N ATOM 407 CA PRO A 45 91.860 7.723 -3.279 1.00 0.00 C ATOM 408 C PRO A 45 91.108 8.443 -2.171 1.00 0.00 C ATOM 409 O PRO A 45 90.714 9.595 -2.345 1.00 0.00 O ATOM 410 CB PRO A 45 91.239 8.109 -4.618 1.00 0.00 C ATOM 411 CG PRO A 45 90.176 7.083 -4.860 1.00 0.00 C ATOM 412 CD PRO A 45 90.561 5.836 -4.091 1.00 0.00 C ATOM 0 HA PRO A 45 92.904 8.001 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.818 9.114 -4.583 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.983 8.103 -5.415 1.00 0.00 H new ATOM 0 HG2 PRO A 45 89.205 7.452 -4.530 1.00 0.00 H new ATOM 0 HG3 PRO A 45 90.089 6.865 -5.924 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.737 5.478 -3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.833 5.022 -4.763 1.00 0.00 H new ATOM 420 N HIS A 46 90.879 7.779 -1.055 1.00 0.00 N ATOM 421 CA HIS A 46 90.140 8.399 0.033 1.00 0.00 C ATOM 422 C HIS A 46 91.031 8.667 1.253 1.00 0.00 C ATOM 423 O HIS A 46 91.393 9.816 1.503 1.00 0.00 O ATOM 424 CB HIS A 46 88.945 7.528 0.379 1.00 0.00 C ATOM 425 CG HIS A 46 88.275 6.933 -0.828 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.158 5.635 -1.185 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.658 7.714 -1.774 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.460 5.605 -2.363 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.183 6.875 -2.679 1.00 0.00 N flip ATOM 0 H HIS A 46 91.188 6.823 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 46 89.782 9.376 -0.292 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.269 6.724 1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.219 8.123 0.933 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.521 4.830 -0.674 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.577 8.791 -1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.186 4.726 -2.928 1.00 0.00 H new ATOM 437 N LYS A 47 91.360 7.624 2.028 1.00 0.00 N ATOM 438 CA LYS A 47 92.197 7.775 3.213 1.00 0.00 C ATOM 439 C LYS A 47 91.633 8.831 4.143 1.00 0.00 C ATOM 440 O LYS A 47 92.219 9.895 4.333 1.00 0.00 O ATOM 441 CB LYS A 47 93.663 8.075 2.836 1.00 0.00 C ATOM 442 CG LYS A 47 93.940 9.490 2.343 1.00 0.00 C ATOM 443 CD LYS A 47 95.298 9.585 1.662 1.00 0.00 C ATOM 444 CE LYS A 47 95.159 9.936 0.188 1.00 0.00 C ATOM 445 NZ LYS A 47 96.420 10.495 -0.373 1.00 0.00 N ATOM 0 H LYS A 47 91.055 6.667 1.850 1.00 0.00 H new ATOM 0 HA LYS A 47 92.192 6.825 3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 47 94.290 7.884 3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.971 7.373 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.159 9.793 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 47 93.903 10.183 3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 47 95.905 10.340 2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.824 8.636 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 47 94.877 9.044 -0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 47 94.354 10.660 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 96.282 10.721 -1.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.676 11.360 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.183 9.795 -0.277 1.00 0.00 H new ATOM 459 N ASP A 48 90.492 8.517 4.738 1.00 0.00 N ATOM 460 CA ASP A 48 89.863 9.438 5.667 1.00 0.00 C ATOM 461 C ASP A 48 89.445 8.711 6.933 1.00 0.00 C ATOM 462 O ASP A 48 88.718 9.262 7.752 1.00 0.00 O ATOM 463 CB ASP A 48 88.661 10.132 5.027 1.00 0.00 C ATOM 464 CG ASP A 48 88.435 11.525 5.583 1.00 0.00 C ATOM 465 OD1 ASP A 48 87.841 11.638 6.676 1.00 0.00 O ATOM 466 OD2 ASP A 48 88.853 12.501 4.925 1.00 0.00 O ATOM 0 H ASP A 48 89.989 7.641 4.595 1.00 0.00 H new ATOM 0 HA ASP A 48 90.593 10.204 5.929 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.812 10.194 3.949 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.768 9.529 5.190 1.00 0.00 H new ATOM 471 N ARG A 49 89.902 7.463 7.078 1.00 0.00 N ATOM 472 CA ARG A 49 89.577 6.650 8.248 1.00 0.00 C ATOM 473 C ARG A 49 88.082 6.628 8.537 1.00 0.00 C ATOM 474 O ARG A 49 87.646 6.838 9.670 1.00 0.00 O ATOM 475 CB ARG A 49 90.366 7.093 9.493 1.00 0.00 C ATOM 476 CG ARG A 49 90.124 8.528 9.943 1.00 0.00 C ATOM 477 CD ARG A 49 91.369 9.394 9.774 1.00 0.00 C ATOM 478 NE ARG A 49 92.162 9.015 8.602 1.00 0.00 N ATOM 479 CZ ARG A 49 93.495 8.953 8.584 1.00 0.00 C ATOM 480 NH1 ARG A 49 94.202 9.267 9.662 1.00 0.00 N ATOM 481 NH2 ARG A 49 94.121 8.582 7.476 1.00 0.00 N ATOM 0 H ARG A 49 90.499 6.995 6.396 1.00 0.00 H new ATOM 0 HA ARG A 49 89.880 5.632 8.005 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.117 6.425 10.317 1.00 0.00 H new ATOM 0 HB3 ARG A 49 91.430 6.968 9.292 1.00 0.00 H new ATOM 0 HG2 ARG A 49 89.303 8.956 9.367 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.817 8.534 10.989 1.00 0.00 H new ATOM 0 HD2 ARG A 49 91.071 10.439 9.685 1.00 0.00 H new ATOM 0 HD3 ARG A 49 91.987 9.314 10.668 1.00 0.00 H new ATOM 0 HE ARG A 49 91.663 8.783 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 49 93.727 9.559 10.516 1.00 0.00 H new ATOM 0 HH12 ARG A 49 95.220 9.216 9.637 1.00 0.00 H new ATOM 0 HH21 ARG A 49 93.584 8.345 6.642 1.00 0.00 H new ATOM 0 HH22 ARG A 49 95.140 8.533 7.458 1.00 0.00 H new ATOM 495 N VAL A 50 87.317 6.326 7.502 1.00 0.00 N ATOM 496 CA VAL A 50 85.869 6.207 7.596 1.00 0.00 C ATOM 497 C VAL A 50 85.417 5.174 6.573 1.00 0.00 C ATOM 498 O VAL A 50 86.100 4.962 5.571 1.00 0.00 O ATOM 499 CB VAL A 50 85.123 7.548 7.359 1.00 0.00 C ATOM 500 CG1 VAL A 50 84.110 7.798 8.467 1.00 0.00 C ATOM 501 CG2 VAL A 50 86.092 8.717 7.256 1.00 0.00 C ATOM 0 H VAL A 50 87.684 6.155 6.566 1.00 0.00 H new ATOM 0 HA VAL A 50 85.621 5.902 8.613 1.00 0.00 H new ATOM 0 HB VAL A 50 84.595 7.468 6.409 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.597 8.742 8.284 1.00 0.00 H new ATOM 0 HG12 VAL A 50 83.382 6.987 8.484 1.00 0.00 H new ATOM 0 HG13 VAL A 50 84.625 7.844 9.427 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.534 9.639 7.090 1.00 0.00 H new ATOM 0 HG22 VAL A 50 86.662 8.800 8.181 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.775 8.551 6.423 1.00 0.00 H new ATOM 511 N PRO A 51 84.281 4.497 6.795 1.00 0.00 N ATOM 512 CA PRO A 51 83.803 3.476 5.871 1.00 0.00 C ATOM 513 C PRO A 51 84.034 3.849 4.404 1.00 0.00 C ATOM 514 O PRO A 51 84.687 3.103 3.678 1.00 0.00 O ATOM 515 CB PRO A 51 82.317 3.365 6.211 1.00 0.00 C ATOM 516 CG PRO A 51 82.235 3.718 7.662 1.00 0.00 C ATOM 517 CD PRO A 51 83.385 4.655 7.956 1.00 0.00 C ATOM 0 HA PRO A 51 84.337 2.532 5.981 1.00 0.00 H new ATOM 0 HB2 PRO A 51 81.719 4.044 5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.942 2.358 6.026 1.00 0.00 H new ATOM 0 HG2 PRO A 51 81.282 4.195 7.889 1.00 0.00 H new ATOM 0 HG3 PRO A 51 82.299 2.823 8.281 1.00 0.00 H new ATOM 0 HD2 PRO A 51 83.044 5.685 8.059 1.00 0.00 H new ATOM 0 HD3 PRO A 51 83.887 4.391 8.887 1.00 0.00 H new ATOM 525 N PRO A 52 83.522 5.012 3.945 1.00 0.00 N ATOM 526 CA PRO A 52 83.686 5.458 2.550 1.00 0.00 C ATOM 527 C PRO A 52 85.093 5.947 2.213 1.00 0.00 C ATOM 528 O PRO A 52 85.255 7.068 1.735 1.00 0.00 O ATOM 529 CB PRO A 52 82.690 6.613 2.444 1.00 0.00 C ATOM 530 CG PRO A 52 82.629 7.171 3.822 1.00 0.00 C ATOM 531 CD PRO A 52 82.747 5.988 4.742 1.00 0.00 C ATOM 0 HA PRO A 52 83.518 4.637 1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.024 7.362 1.726 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.712 6.266 2.111 1.00 0.00 H new ATOM 0 HG2 PRO A 52 83.437 7.883 3.993 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.693 7.705 3.988 1.00 0.00 H new ATOM 0 HD2 PRO A 52 83.260 6.248 5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 52 81.769 5.595 5.019 1.00 0.00 H new ATOM 539 N GLU A 53 86.102 5.103 2.431 1.00 0.00 N ATOM 540 CA GLU A 53 87.473 5.466 2.131 1.00 0.00 C ATOM 541 C GLU A 53 88.367 4.224 2.063 1.00 0.00 C ATOM 542 O GLU A 53 88.337 3.479 1.088 1.00 0.00 O ATOM 543 CB GLU A 53 87.996 6.461 3.178 1.00 0.00 C ATOM 544 CG GLU A 53 87.395 7.854 3.063 1.00 0.00 C ATOM 545 CD GLU A 53 86.250 8.086 4.030 1.00 0.00 C ATOM 546 OE1 GLU A 53 85.734 7.099 4.588 1.00 0.00 O ATOM 547 OE2 GLU A 53 85.861 9.259 4.217 1.00 0.00 O ATOM 0 H GLU A 53 85.988 4.165 2.815 1.00 0.00 H new ATOM 0 HA GLU A 53 87.498 5.945 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.788 6.068 4.173 1.00 0.00 H new ATOM 0 HB3 GLU A 53 89.079 6.535 3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 53 88.173 8.596 3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.040 8.008 2.044 1.00 0.00 H new ATOM 554 N ILE A 54 89.160 4.019 3.103 1.00 0.00 N ATOM 555 CA ILE A 54 90.067 2.867 3.189 1.00 0.00 C ATOM 556 C ILE A 54 89.919 2.200 4.542 1.00 0.00 C ATOM 557 O ILE A 54 90.678 1.291 4.883 1.00 0.00 O ATOM 558 CB ILE A 54 91.561 3.241 3.004 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.718 4.691 2.556 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.235 2.295 2.017 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.152 5.089 2.275 1.00 0.00 C ATOM 0 H ILE A 54 89.199 4.639 3.912 1.00 0.00 H new ATOM 0 HA ILE A 54 89.784 2.200 2.375 1.00 0.00 H new ATOM 0 HB ILE A 54 92.053 3.137 3.971 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.123 4.851 1.657 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.313 5.346 3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.282 2.575 1.902 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.172 1.273 2.391 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.734 2.359 1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.185 6.132 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.748 4.962 3.178 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.556 4.459 1.482 1.00 0.00 H new ATOM 573 N LEU A 55 88.968 2.695 5.334 1.00 0.00 N ATOM 574 CA LEU A 55 88.731 2.166 6.677 1.00 0.00 C ATOM 575 C LEU A 55 88.864 0.645 6.719 1.00 0.00 C ATOM 576 O LEU A 55 89.260 0.071 7.733 1.00 0.00 O ATOM 577 CB LEU A 55 87.349 2.584 7.189 1.00 0.00 C ATOM 578 CG LEU A 55 86.943 1.969 8.534 1.00 0.00 C ATOM 579 CD1 LEU A 55 86.371 3.029 9.463 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.940 0.844 8.326 1.00 0.00 C ATOM 0 H LEU A 55 88.349 3.461 5.069 1.00 0.00 H new ATOM 0 HA LEU A 55 89.496 2.589 7.328 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.325 3.670 7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.604 2.311 6.442 1.00 0.00 H new ATOM 0 HG LEU A 55 87.836 1.554 9.001 1.00 0.00 H new ATOM 0 HD11 LEU A 55 86.090 2.569 10.411 1.00 0.00 H new ATOM 0 HD12 LEU A 55 87.121 3.799 9.642 1.00 0.00 H new ATOM 0 HD13 LEU A 55 85.491 3.479 9.003 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.664 0.420 9.291 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.050 1.236 7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 55 86.387 0.069 7.704 1.00 0.00 H new ATOM 592 N ALA A 56 88.533 0.008 5.612 1.00 0.00 N ATOM 593 CA ALA A 56 88.612 -1.439 5.502 1.00 0.00 C ATOM 594 C ALA A 56 90.053 -1.924 5.619 1.00 0.00 C ATOM 595 O ALA A 56 90.335 -2.922 6.283 1.00 0.00 O ATOM 596 CB ALA A 56 88.005 -1.905 4.188 1.00 0.00 C ATOM 0 H ALA A 56 88.203 0.474 4.767 1.00 0.00 H new ATOM 0 HA ALA A 56 88.043 -1.869 6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 56 88.072 -2.991 4.121 1.00 0.00 H new ATOM 0 HB2 ALA A 56 86.959 -1.603 4.143 1.00 0.00 H new ATOM 0 HB3 ALA A 56 88.549 -1.456 3.357 1.00 0.00 H new ATOM 602 N MET A 57 90.962 -1.209 4.965 1.00 0.00 N ATOM 603 CA MET A 57 92.378 -1.558 4.993 1.00 0.00 C ATOM 604 C MET A 57 92.902 -1.561 6.426 1.00 0.00 C ATOM 605 O MET A 57 92.187 -1.181 7.354 1.00 0.00 O ATOM 606 CB MET A 57 93.179 -0.574 4.129 1.00 0.00 C ATOM 607 CG MET A 57 94.439 -1.172 3.520 1.00 0.00 C ATOM 608 SD MET A 57 95.949 -0.427 4.165 1.00 0.00 S ATOM 609 CE MET A 57 96.445 0.592 2.779 1.00 0.00 C ATOM 0 H MET A 57 90.743 -0.383 4.408 1.00 0.00 H new ATOM 0 HA MET A 57 92.499 -2.562 4.585 1.00 0.00 H new ATOM 0 HB2 MET A 57 92.539 -0.206 3.327 1.00 0.00 H new ATOM 0 HB3 MET A 57 93.455 0.287 4.738 1.00 0.00 H new ATOM 0 HG2 MET A 57 94.457 -2.244 3.714 1.00 0.00 H new ATOM 0 HG3 MET A 57 94.410 -1.044 2.438 1.00 0.00 H new ATOM 0 HE1 MET A 57 97.235 1.274 3.093 1.00 0.00 H new ATOM 0 HE2 MET A 57 96.813 -0.043 1.973 1.00 0.00 H new ATOM 0 HE3 MET A 57 95.589 1.167 2.425 1.00 0.00 H new ATOM 619 N HIS A 58 94.148 -1.992 6.608 1.00 0.00 N ATOM 620 CA HIS A 58 94.746 -2.043 7.940 1.00 0.00 C ATOM 621 C HIS A 58 96.164 -1.470 7.939 1.00 0.00 C ATOM 622 O HIS A 58 96.622 -0.925 6.937 1.00 0.00 O ATOM 623 CB HIS A 58 94.765 -3.485 8.450 1.00 0.00 C ATOM 624 CG HIS A 58 93.544 -3.857 9.233 1.00 0.00 C ATOM 625 ND1 HIS A 58 92.688 -3.065 9.922 1.00 0.00 N flip ATOM 626 CD2 HIS A 58 93.131 -5.163 9.337 1.00 0.00 C flip ATOM 627 CE1 HIS A 58 91.732 -3.888 10.460 1.00 0.00 C flip ATOM 628 NE2 HIS A 58 92.040 -5.139 10.082 1.00 0.00 N flip ATOM 0 H HIS A 58 94.760 -2.309 5.856 1.00 0.00 H new ATOM 0 HA HIS A 58 94.137 -1.431 8.605 1.00 0.00 H new ATOM 0 HB2 HIS A 58 94.862 -4.161 7.601 1.00 0.00 H new ATOM 0 HB3 HIS A 58 95.646 -3.629 9.075 1.00 0.00 H new ATOM 0 HD2 HIS A 58 93.601 -6.031 8.900 1.00 0.00 H new ATOM 0 HE1 HIS A 58 90.893 -3.588 11.070 1.00 0.00 H new ATOM 0 HE2 HIS A 58 91.500 -5.966 10.338 1.00 0.00 H new ATOM 636 N GLU A 59 96.846 -1.603 9.079 1.00 0.00 N ATOM 637 CA GLU A 59 98.214 -1.110 9.245 1.00 0.00 C ATOM 638 C GLU A 59 98.244 0.412 9.404 1.00 0.00 C ATOM 639 O GLU A 59 98.227 0.923 10.523 1.00 0.00 O ATOM 640 CB GLU A 59 99.108 -1.545 8.076 1.00 0.00 C ATOM 641 CG GLU A 59 99.698 -2.935 8.250 1.00 0.00 C ATOM 642 CD GLU A 59 100.700 -3.004 9.385 1.00 0.00 C ATOM 643 OE1 GLU A 59 101.774 -2.376 9.269 1.00 0.00 O ATOM 644 OE2 GLU A 59 100.411 -3.686 10.390 1.00 0.00 O ATOM 0 H GLU A 59 96.466 -2.055 9.911 1.00 0.00 H new ATOM 0 HA GLU A 59 98.608 -1.553 10.159 1.00 0.00 H new ATOM 0 HB2 GLU A 59 98.526 -1.518 7.154 1.00 0.00 H new ATOM 0 HB3 GLU A 59 99.919 -0.826 7.962 1.00 0.00 H new ATOM 0 HG2 GLU A 59 98.894 -3.647 8.436 1.00 0.00 H new ATOM 0 HG3 GLU A 59 100.183 -3.239 7.322 1.00 0.00 H new ATOM 651 N ASN A 60 98.292 1.133 8.286 1.00 0.00 N ATOM 652 CA ASN A 60 98.328 2.593 8.320 1.00 0.00 C ATOM 653 C ASN A 60 97.123 3.184 7.596 1.00 0.00 C ATOM 654 O ASN A 60 97.261 3.847 6.568 1.00 0.00 O ATOM 655 CB ASN A 60 99.625 3.107 7.692 1.00 0.00 C ATOM 656 CG ASN A 60 100.196 4.296 8.439 1.00 0.00 C ATOM 657 OD1 ASN A 60 100.391 4.246 9.653 1.00 0.00 O ATOM 658 ND2 ASN A 60 100.468 5.376 7.714 1.00 0.00 N ATOM 0 H ASN A 60 98.307 0.732 7.348 1.00 0.00 H new ATOM 0 HA ASN A 60 98.290 2.910 9.362 1.00 0.00 H new ATOM 0 HB2 ASN A 60 100.361 2.303 7.676 1.00 0.00 H new ATOM 0 HB3 ASN A 60 99.437 3.388 6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 60 100.854 6.207 8.162 1.00 0.00 H new ATOM 0 HD22 ASN A 60 100.291 5.374 6.710 1.00 0.00 H new ATOM 665 N VAL A 61 95.938 2.931 8.141 1.00 0.00 N ATOM 666 CA VAL A 61 94.698 3.425 7.553 1.00 0.00 C ATOM 667 C VAL A 61 93.590 3.473 8.598 1.00 0.00 C ATOM 668 O VAL A 61 93.838 3.239 9.780 1.00 0.00 O ATOM 669 CB VAL A 61 94.245 2.529 6.390 1.00 0.00 C ATOM 670 CG1 VAL A 61 95.271 2.543 5.266 1.00 0.00 C ATOM 671 CG2 VAL A 61 94.000 1.113 6.886 1.00 0.00 C ATOM 0 H VAL A 61 95.810 2.384 8.993 1.00 0.00 H new ATOM 0 HA VAL A 61 94.892 4.430 7.178 1.00 0.00 H new ATOM 0 HB VAL A 61 93.310 2.922 5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 61 94.929 1.902 4.453 1.00 0.00 H new ATOM 0 HG12 VAL A 61 95.393 3.562 4.898 1.00 0.00 H new ATOM 0 HG13 VAL A 61 96.226 2.176 5.641 1.00 0.00 H new ATOM 0 HG21 VAL A 61 93.679 0.486 6.054 1.00 0.00 H new ATOM 0 HG22 VAL A 61 94.921 0.711 7.309 1.00 0.00 H new ATOM 0 HG23 VAL A 61 93.224 1.125 7.651 1.00 0.00 H new ATOM 681 N LEU A 62 92.366 3.766 8.155 1.00 0.00 N ATOM 682 CA LEU A 62 91.219 3.834 9.055 1.00 0.00 C ATOM 683 C LEU A 62 91.564 4.555 10.359 1.00 0.00 C ATOM 684 O LEU A 62 92.593 5.224 10.459 1.00 0.00 O ATOM 685 CB LEU A 62 90.689 2.422 9.346 1.00 0.00 C ATOM 686 CG LEU A 62 91.369 1.676 10.504 1.00 0.00 C ATOM 687 CD1 LEU A 62 90.397 1.472 11.656 1.00 0.00 C ATOM 688 CD2 LEU A 62 91.916 0.338 10.027 1.00 0.00 C ATOM 0 H LEU A 62 92.146 3.960 7.178 1.00 0.00 H new ATOM 0 HA LEU A 62 90.440 4.412 8.558 1.00 0.00 H new ATOM 0 HB2 LEU A 62 89.623 2.492 9.561 1.00 0.00 H new ATOM 0 HB3 LEU A 62 90.793 1.822 8.442 1.00 0.00 H new ATOM 0 HG LEU A 62 92.201 2.283 10.861 1.00 0.00 H new ATOM 0 HD11 LEU A 62 90.899 0.942 12.466 1.00 0.00 H new ATOM 0 HD12 LEU A 62 90.051 2.441 12.016 1.00 0.00 H new ATOM 0 HD13 LEU A 62 89.544 0.887 11.313 1.00 0.00 H new ATOM 0 HD21 LEU A 62 92.394 -0.177 10.860 1.00 0.00 H new ATOM 0 HD22 LEU A 62 91.099 -0.273 9.643 1.00 0.00 H new ATOM 0 HD23 LEU A 62 92.647 0.505 9.236 1.00 0.00 H new ATOM 700 N LYS A 63 90.696 4.411 11.355 1.00 0.00 N ATOM 701 CA LYS A 63 90.906 5.042 12.653 1.00 0.00 C ATOM 702 C LYS A 63 92.093 4.413 13.378 1.00 0.00 C ATOM 703 O LYS A 63 92.938 3.794 12.700 1.00 0.00 O ATOM 704 CB LYS A 63 89.643 4.921 13.511 1.00 0.00 C ATOM 705 CG LYS A 63 89.235 6.223 14.182 1.00 0.00 C ATOM 706 CD LYS A 63 89.847 6.352 15.567 1.00 0.00 C ATOM 707 CE LYS A 63 89.247 5.348 16.538 1.00 0.00 C ATOM 708 NZ LYS A 63 89.682 5.600 17.941 1.00 0.00 N ATOM 709 OXT LYS A 63 92.166 4.546 14.617 1.00 0.00 O ATOM 0 H LYS A 63 89.839 3.862 11.288 1.00 0.00 H new ATOM 0 HA LYS A 63 91.124 6.097 12.487 1.00 0.00 H new ATOM 0 HB2 LYS A 63 88.821 4.571 12.886 1.00 0.00 H new ATOM 0 HB3 LYS A 63 89.806 4.163 14.277 1.00 0.00 H new ATOM 0 HG2 LYS A 63 89.548 7.065 13.565 1.00 0.00 H new ATOM 0 HG3 LYS A 63 88.149 6.270 14.257 1.00 0.00 H new ATOM 0 HD2 LYS A 63 90.925 6.200 15.505 1.00 0.00 H new ATOM 0 HD3 LYS A 63 89.688 7.363 15.943 1.00 0.00 H new ATOM 0 HE2 LYS A 63 88.159 5.395 16.482 1.00 0.00 H new ATOM 0 HE3 LYS A 63 89.539 4.340 16.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 89.250 4.893 18.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 90.718 5.530 18.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 89.382 6.552 18.232 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.165 1.926 -1.100 1.00 0.00 ZN