USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 9 CYS SG : rot -160:sc= -0.921 USER MOD Set 1.2: A 14 CYS SG : rot 150:sc= 0.139 USER MOD Set 1.3: A 16 GLN : amide:sc= -0.0869 K(o=0.95,f=-2!) USER MOD Set 1.4: A 27 HIS : no HD1:sc= 0.83 K(o=0.95,f=-5.9) USER MOD Set 1.5: A 31 HIS : no HD1:sc= 0.993 K(o=0.95,f=-9.1!) USER MOD Set 2.1: A 20 ASN :FLIP amide:sc= -0.083 X(o=-0.36,f=-0.093) USER MOD Set 2.2: A 23 HIS :FLIP no HD1:sc=-0.00981 X(o=-0.095,f=-0.093) USER MOD Set 3.1: A 10 THR OG1 : rot 180:sc= 0.823 USER MOD Set 3.2: A 28 LYS NZ :NH3+ 165:sc= 0.831 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -141:sc= 1.38 (180deg=0.0161) USER MOD Single : A 2 SER OG : rot -40:sc= 0.028 USER MOD Single : A 5 LYS NZ :NH3+ -123:sc= 1.32 (180deg=-0.157) USER MOD Single : A 19 THR OG1 : rot -38:sc= 0.638 USER MOD Single : A 29 HIS : no HD1:sc= -0.0287 X(o=-0.029,f=-0.33) USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= 0.314 (180deg=-0.24) USER MOD Single : A 33 MET CE :methyl -178:sc= 0 (180deg=-0.008) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0331 USER MOD Single : A 36 LYS NZ :NH3+ 156:sc= 1.79 (180deg=1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.911 -2.457 7.345 1.00 9.28 N ATOM 2 CA MET A 1 -10.947 -3.332 7.925 1.00 7.78 C ATOM 3 C MET A 1 -12.291 -2.601 7.935 1.00 6.01 C ATOM 4 O MET A 1 -12.453 -1.607 7.228 1.00 6.31 O ATOM 5 CB MET A 1 -10.555 -3.779 9.342 1.00 6.76 C ATOM 6 CG MET A 1 -9.145 -4.378 9.339 1.00 7.19 C ATOM 7 SD MET A 1 -8.646 -5.062 10.939 1.00 6.17 S ATOM 8 CE MET A 1 -6.961 -5.563 10.517 1.00 8.53 C ATOM 0 H1 MET A 1 -9.273 -3.022 6.749 1.00 9.28 H new ATOM 0 H2 MET A 1 -10.363 -1.720 6.767 1.00 9.28 H new ATOM 0 H3 MET A 1 -9.365 -2.011 8.110 1.00 9.28 H new ATOM 0 HA MET A 1 -11.038 -4.228 7.310 1.00 7.78 H new ATOM 0 HB2 MET A 1 -10.595 -2.929 10.023 1.00 6.76 H new ATOM 0 HB3 MET A 1 -11.270 -4.516 9.709 1.00 6.76 H new ATOM 0 HG2 MET A 1 -9.095 -5.164 8.585 1.00 7.19 H new ATOM 0 HG3 MET A 1 -8.432 -3.608 9.044 1.00 7.19 H new ATOM 0 HE1 MET A 1 -6.486 -6.012 11.389 1.00 8.53 H new ATOM 0 HE2 MET A 1 -6.990 -6.290 9.705 1.00 8.53 H new ATOM 0 HE3 MET A 1 -6.390 -4.690 10.202 1.00 8.53 H new ATOM 20 N SER A 2 -13.253 -3.094 8.729 1.00 5.11 N ATOM 21 CA SER A 2 -14.574 -2.485 8.807 1.00 3.46 C ATOM 22 C SER A 2 -14.481 -1.138 9.520 1.00 3.24 C ATOM 23 O SER A 2 -14.457 -1.093 10.750 1.00 4.09 O ATOM 24 CB SER A 2 -15.532 -3.425 9.546 1.00 4.82 C ATOM 25 OG SER A 2 -16.851 -2.926 9.451 1.00 3.69 O ATOM 0 H SER A 2 -13.133 -3.914 9.324 1.00 5.11 H new ATOM 0 HA SER A 2 -14.959 -2.317 7.801 1.00 3.46 H new ATOM 0 HB2 SER A 2 -15.479 -4.426 9.117 1.00 4.82 H new ATOM 0 HB3 SER A 2 -15.239 -3.511 10.592 1.00 4.82 H new ATOM 0 HG SER A 2 -16.839 -1.951 9.545 1.00 3.69 H new ATOM 31 N ASP A 3 -14.434 -0.050 8.732 1.00 3.57 N ATOM 32 CA ASP A 3 -14.363 1.320 9.242 1.00 4.90 C ATOM 33 C ASP A 3 -13.039 1.553 9.974 1.00 5.65 C ATOM 34 O ASP A 3 -12.141 2.201 9.435 1.00 5.92 O ATOM 35 CB ASP A 3 -15.568 1.615 10.150 1.00 6.30 C ATOM 36 CG ASP A 3 -16.877 1.316 9.430 1.00 6.70 C ATOM 37 OD1 ASP A 3 -17.309 0.140 9.499 1.00 7.45 O ATOM 38 OD2 ASP A 3 -17.421 2.264 8.825 1.00 6.53 O ATOM 0 H ASP A 3 -14.445 -0.103 7.713 1.00 3.57 H new ATOM 0 HA ASP A 3 -14.401 2.012 8.400 1.00 4.90 H new ATOM 0 HB2 ASP A 3 -15.501 1.013 11.057 1.00 6.30 H new ATOM 0 HB3 ASP A 3 -15.549 2.660 10.459 1.00 6.30 H new ATOM 43 N ASP A 4 -12.919 1.029 11.197 1.00 6.47 N ATOM 44 CA ASP A 4 -11.711 1.180 11.988 1.00 7.38 C ATOM 45 C ASP A 4 -10.578 0.377 11.342 1.00 5.96 C ATOM 46 O ASP A 4 -10.826 -0.456 10.468 1.00 5.01 O ATOM 47 CB ASP A 4 -11.988 0.709 13.424 1.00 9.16 C ATOM 48 CG ASP A 4 -10.864 1.110 14.378 1.00 10.15 C ATOM 49 OD1 ASP A 4 -10.080 2.009 14.001 1.00 9.00 O ATOM 50 OD2 ASP A 4 -10.804 0.503 15.469 1.00 12.12 O ATOM 0 H ASP A 4 -13.655 0.493 11.657 1.00 6.47 H new ATOM 0 HA ASP A 4 -11.406 2.226 12.024 1.00 7.38 H new ATOM 0 HB2 ASP A 4 -12.929 1.135 13.771 1.00 9.16 H new ATOM 0 HB3 ASP A 4 -12.105 -0.375 13.435 1.00 9.16 H new ATOM 55 N LYS A 5 -9.335 0.641 11.769 1.00 6.60 N ATOM 56 CA LYS A 5 -8.151 -0.014 11.216 1.00 5.50 C ATOM 57 C LYS A 5 -8.160 0.125 9.686 1.00 3.65 C ATOM 58 O LYS A 5 -8.431 -0.847 8.977 1.00 4.35 O ATOM 59 CB LYS A 5 -8.109 -1.498 11.636 1.00 6.15 C ATOM 60 CG LYS A 5 -7.506 -1.647 13.041 1.00 8.04 C ATOM 61 CD LYS A 5 -8.472 -1.097 14.091 1.00 9.33 C ATOM 62 CE LYS A 5 -8.013 -1.506 15.492 1.00 10.13 C ATOM 63 NZ LYS A 5 -9.049 -1.193 16.493 1.00 11.54 N ATOM 0 H LYS A 5 -9.127 1.314 12.506 1.00 6.60 H new ATOM 0 HA LYS A 5 -7.255 0.467 11.608 1.00 5.50 H new ATOM 0 HB2 LYS A 5 -9.116 -1.914 11.621 1.00 6.15 H new ATOM 0 HB3 LYS A 5 -7.518 -2.068 10.919 1.00 6.15 H new ATOM 0 HG2 LYS A 5 -7.295 -2.697 13.245 1.00 8.04 H new ATOM 0 HG3 LYS A 5 -6.556 -1.115 13.096 1.00 8.04 H new ATOM 0 HD2 LYS A 5 -8.520 -0.011 14.018 1.00 9.33 H new ATOM 0 HD3 LYS A 5 -9.478 -1.474 13.905 1.00 9.33 H new ATOM 0 HE2 LYS A 5 -7.793 -2.573 15.511 1.00 10.13 H new ATOM 0 HE3 LYS A 5 -7.089 -0.986 15.743 1.00 10.13 H new ATOM 0 HZ1 LYS A 5 -8.649 -0.570 17.223 1.00 11.54 H new ATOM 0 HZ2 LYS A 5 -9.847 -0.714 16.029 1.00 11.54 H new ATOM 0 HZ3 LYS A 5 -9.383 -2.074 16.934 1.00 11.54 H new ATOM 77 N PRO A 6 -7.868 1.337 9.172 1.00 1.96 N ATOM 78 CA PRO A 6 -7.850 1.597 7.746 1.00 0.02 C ATOM 79 C PRO A 6 -6.745 0.791 7.060 1.00 0.15 C ATOM 80 O PRO A 6 -5.976 0.089 7.719 1.00 0.37 O ATOM 81 CB PRO A 6 -7.613 3.102 7.599 1.00 2.14 C ATOM 82 CG PRO A 6 -7.373 3.659 9.008 1.00 3.27 C ATOM 83 CD PRO A 6 -7.551 2.495 9.982 1.00 3.06 C ATOM 0 HA PRO A 6 -8.784 1.297 7.271 1.00 0.02 H new ATOM 0 HB2 PRO A 6 -6.754 3.296 6.956 1.00 2.14 H new ATOM 0 HB3 PRO A 6 -8.474 3.584 7.135 1.00 2.14 H new ATOM 0 HG2 PRO A 6 -6.372 4.082 9.091 1.00 3.27 H new ATOM 0 HG3 PRO A 6 -8.077 4.461 9.231 1.00 3.27 H new ATOM 0 HD2 PRO A 6 -6.642 2.329 10.560 1.00 3.06 H new ATOM 0 HD3 PRO A 6 -8.349 2.702 10.695 1.00 3.06 H new ATOM 91 N PHE A 7 -6.668 0.895 5.729 1.00 0.13 N ATOM 92 CA PHE A 7 -5.674 0.174 4.957 1.00 0.16 C ATOM 93 C PHE A 7 -4.334 0.900 5.052 1.00 0.12 C ATOM 94 O PHE A 7 -3.970 1.659 4.156 1.00 0.14 O ATOM 95 CB PHE A 7 -6.144 0.060 3.501 1.00 0.22 C ATOM 96 CG PHE A 7 -7.462 -0.675 3.352 1.00 0.31 C ATOM 97 CD1 PHE A 7 -8.677 0.034 3.402 1.00 0.36 C ATOM 98 CD2 PHE A 7 -7.473 -2.070 3.167 1.00 0.37 C ATOM 99 CE1 PHE A 7 -9.898 -0.649 3.264 1.00 0.46 C ATOM 100 CE2 PHE A 7 -8.696 -2.751 3.030 1.00 0.46 C ATOM 101 CZ PHE A 7 -9.906 -2.041 3.077 1.00 0.50 C ATOM 0 H PHE A 7 -7.291 1.478 5.169 1.00 0.13 H new ATOM 0 HA PHE A 7 -5.546 -0.833 5.354 1.00 0.16 H new ATOM 0 HB2 PHE A 7 -6.244 1.060 3.079 1.00 0.22 H new ATOM 0 HB3 PHE A 7 -5.380 -0.456 2.919 1.00 0.22 H new ATOM 0 HD1 PHE A 7 -8.671 1.104 3.547 1.00 0.36 H new ATOM 0 HD2 PHE A 7 -6.543 -2.617 3.130 1.00 0.37 H new ATOM 0 HE1 PHE A 7 -10.829 -0.104 3.302 1.00 0.46 H new ATOM 0 HE2 PHE A 7 -8.704 -3.822 2.888 1.00 0.46 H new ATOM 0 HZ PHE A 7 -10.844 -2.566 2.969 1.00 0.50 H new ATOM 111 N LEU A 8 -3.606 0.663 6.151 1.00 0.17 N ATOM 112 CA LEU A 8 -2.305 1.278 6.377 1.00 0.18 C ATOM 113 C LEU A 8 -1.219 0.392 5.763 1.00 0.22 C ATOM 114 O LEU A 8 -1.069 -0.767 6.147 1.00 0.41 O ATOM 115 CB LEU A 8 -2.089 1.456 7.889 1.00 0.39 C ATOM 116 CG LEU A 8 -1.290 2.739 8.172 1.00 0.34 C ATOM 117 CD1 LEU A 8 -1.201 2.953 9.684 1.00 0.62 C ATOM 118 CD2 LEU A 8 0.123 2.626 7.590 1.00 0.21 C ATOM 0 H LEU A 8 -3.907 0.041 6.902 1.00 0.17 H new ATOM 0 HA LEU A 8 -2.257 2.259 5.904 1.00 0.18 H new ATOM 0 HB2 LEU A 8 -3.052 1.501 8.397 1.00 0.39 H new ATOM 0 HB3 LEU A 8 -1.557 0.593 8.290 1.00 0.39 H new ATOM 0 HG LEU A 8 -1.797 3.584 7.705 1.00 0.34 H new ATOM 0 HD11 LEU A 8 -0.635 3.862 9.890 1.00 0.62 H new ATOM 0 HD12 LEU A 8 -2.205 3.049 10.098 1.00 0.62 H new ATOM 0 HD13 LEU A 8 -0.699 2.101 10.143 1.00 0.62 H new ATOM 0 HD21 LEU A 8 0.677 3.542 7.798 1.00 0.21 H new ATOM 0 HD22 LEU A 8 0.637 1.780 8.045 1.00 0.21 H new ATOM 0 HD23 LEU A 8 0.062 2.476 6.512 1.00 0.21 H new ATOM 130 N CYS A 9 -0.466 0.938 4.804 1.00 0.18 N ATOM 131 CA CYS A 9 0.592 0.198 4.131 1.00 0.39 C ATOM 132 C CYS A 9 1.713 -0.143 5.107 1.00 0.48 C ATOM 133 O CYS A 9 2.435 0.740 5.555 1.00 0.27 O ATOM 134 CB CYS A 9 1.132 1.036 2.975 1.00 0.44 C ATOM 135 SG CYS A 9 2.642 0.259 2.342 1.00 0.67 S ATOM 0 H CYS A 9 -0.575 1.898 4.478 1.00 0.18 H new ATOM 0 HA CYS A 9 0.186 -0.737 3.744 1.00 0.39 H new ATOM 0 HB2 CYS A 9 0.386 1.111 2.183 1.00 0.44 H new ATOM 0 HB3 CYS A 9 1.343 2.051 3.312 1.00 0.44 H new ATOM 0 HG CYS A 9 3.334 1.134 1.675 1.00 0.67 H new ATOM 140 N THR A 10 1.863 -1.433 5.420 1.00 0.88 N ATOM 141 CA THR A 10 2.911 -1.900 6.309 1.00 1.11 C ATOM 142 C THR A 10 4.234 -1.990 5.539 1.00 1.21 C ATOM 143 O THR A 10 4.646 -3.075 5.137 1.00 1.05 O ATOM 144 CB THR A 10 2.506 -3.269 6.874 1.00 1.29 C ATOM 145 OG1 THR A 10 1.989 -4.082 5.833 1.00 3.10 O ATOM 146 CG2 THR A 10 1.432 -3.083 7.948 1.00 2.34 C ATOM 0 H THR A 10 1.260 -2.174 5.062 1.00 0.88 H new ATOM 0 HA THR A 10 3.047 -1.204 7.136 1.00 1.11 H new ATOM 0 HB THR A 10 3.382 -3.749 7.311 1.00 1.29 H new ATOM 0 HG1 THR A 10 1.733 -4.955 6.196 1.00 3.10 H new ATOM 0 HG21 THR A 10 1.145 -4.056 8.348 1.00 2.34 H new ATOM 0 HG22 THR A 10 1.825 -2.461 8.752 1.00 2.34 H new ATOM 0 HG23 THR A 10 0.559 -2.599 7.510 1.00 2.34 H new ATOM 154 N ALA A 11 4.893 -0.836 5.332 1.00 1.54 N ATOM 155 CA ALA A 11 6.160 -0.775 4.612 1.00 1.69 C ATOM 156 C ALA A 11 7.219 -0.119 5.505 1.00 1.76 C ATOM 157 O ALA A 11 6.875 0.637 6.412 1.00 1.68 O ATOM 158 CB ALA A 11 5.960 0.023 3.318 1.00 1.54 C ATOM 0 H ALA A 11 4.558 0.070 5.660 1.00 1.54 H new ATOM 0 HA ALA A 11 6.501 -1.778 4.355 1.00 1.69 H new ATOM 0 HB1 ALA A 11 6.902 0.074 2.773 1.00 1.54 H new ATOM 0 HB2 ALA A 11 5.209 -0.469 2.700 1.00 1.54 H new ATOM 0 HB3 ALA A 11 5.626 1.032 3.561 1.00 1.54 H new ATOM 164 N PRO A 12 8.512 -0.402 5.256 1.00 1.95 N ATOM 165 CA PRO A 12 9.597 0.171 6.027 1.00 2.08 C ATOM 166 C PRO A 12 9.648 1.680 5.812 1.00 1.94 C ATOM 167 O PRO A 12 9.952 2.140 4.711 1.00 3.91 O ATOM 168 CB PRO A 12 10.869 -0.506 5.510 1.00 2.31 C ATOM 169 CG PRO A 12 10.481 -1.197 4.201 1.00 2.28 C ATOM 170 CD PRO A 12 8.958 -1.296 4.205 1.00 2.07 C ATOM 0 HA PRO A 12 9.474 0.010 7.098 1.00 2.08 H new ATOM 0 HB2 PRO A 12 11.660 0.226 5.345 1.00 2.31 H new ATOM 0 HB3 PRO A 12 11.248 -1.227 6.234 1.00 2.31 H new ATOM 0 HG2 PRO A 12 10.831 -0.626 3.341 1.00 2.28 H new ATOM 0 HG3 PRO A 12 10.935 -2.186 4.134 1.00 2.28 H new ATOM 0 HD2 PRO A 12 8.544 -1.004 3.240 1.00 2.07 H new ATOM 0 HD3 PRO A 12 8.632 -2.319 4.396 1.00 2.07 H new ATOM 178 N GLY A 13 9.345 2.452 6.861 1.00 0.98 N ATOM 179 CA GLY A 13 9.370 3.906 6.787 1.00 1.23 C ATOM 180 C GLY A 13 8.103 4.437 6.116 1.00 1.32 C ATOM 181 O GLY A 13 7.455 5.339 6.642 1.00 2.87 O ATOM 0 H GLY A 13 9.079 2.085 7.775 1.00 0.98 H new ATOM 0 HA2 GLY A 13 9.459 4.324 7.790 1.00 1.23 H new ATOM 0 HA3 GLY A 13 10.247 4.231 6.227 1.00 1.23 H new ATOM 185 N CYS A 14 7.751 3.882 4.948 1.00 0.51 N ATOM 186 CA CYS A 14 6.573 4.324 4.213 1.00 0.50 C ATOM 187 C CYS A 14 5.322 3.750 4.866 1.00 0.65 C ATOM 188 O CYS A 14 5.289 2.575 5.209 1.00 0.87 O ATOM 189 CB CYS A 14 6.681 3.874 2.759 1.00 0.56 C ATOM 190 SG CYS A 14 5.230 4.470 1.857 1.00 0.59 S ATOM 0 H CYS A 14 8.269 3.127 4.498 1.00 0.51 H new ATOM 0 HA CYS A 14 6.508 5.412 4.235 1.00 0.50 H new ATOM 0 HB2 CYS A 14 7.593 4.266 2.309 1.00 0.56 H new ATOM 0 HB3 CYS A 14 6.740 2.787 2.703 1.00 0.56 H new ATOM 0 HG CYS A 14 5.548 4.683 0.615 1.00 0.59 H new ATOM 195 N GLY A 15 4.290 4.580 5.041 1.00 0.52 N ATOM 196 CA GLY A 15 3.057 4.142 5.670 1.00 0.62 C ATOM 197 C GLY A 15 1.869 4.947 5.161 1.00 0.49 C ATOM 198 O GLY A 15 1.154 5.558 5.951 1.00 0.46 O ATOM 0 H GLY A 15 4.291 5.559 4.753 1.00 0.52 H new ATOM 0 HA2 GLY A 15 2.897 3.083 5.467 1.00 0.62 H new ATOM 0 HA3 GLY A 15 3.138 4.250 6.752 1.00 0.62 H new ATOM 202 N GLN A 16 1.647 4.939 3.840 1.00 0.46 N ATOM 203 CA GLN A 16 0.515 5.638 3.258 1.00 0.35 C ATOM 204 C GLN A 16 -0.762 4.863 3.579 1.00 0.28 C ATOM 205 O GLN A 16 -0.723 3.640 3.749 1.00 0.37 O ATOM 206 CB GLN A 16 0.707 5.785 1.747 1.00 0.38 C ATOM 207 CG GLN A 16 1.847 6.770 1.466 1.00 0.39 C ATOM 208 CD GLN A 16 1.951 7.090 -0.023 1.00 0.56 C ATOM 209 OE1 GLN A 16 1.293 6.462 -0.847 1.00 2.32 O ATOM 210 NE2 GLN A 16 2.783 8.074 -0.366 1.00 1.84 N ATOM 0 H GLN A 16 2.239 4.456 3.164 1.00 0.46 H new ATOM 0 HA GLN A 16 0.437 6.640 3.681 1.00 0.35 H new ATOM 0 HB2 GLN A 16 0.933 4.815 1.303 1.00 0.38 H new ATOM 0 HB3 GLN A 16 -0.215 6.139 1.286 1.00 0.38 H new ATOM 0 HG2 GLN A 16 1.682 7.690 2.027 1.00 0.39 H new ATOM 0 HG3 GLN A 16 2.789 6.348 1.816 1.00 0.39 H new ATOM 0 HE21 GLN A 16 3.311 8.570 0.353 1.00 1.84 H new ATOM 0 HE22 GLN A 16 2.892 8.331 -1.347 1.00 1.84 H new ATOM 219 N ARG A 17 -1.884 5.582 3.669 1.00 0.13 N ATOM 220 CA ARG A 17 -3.170 4.993 4.007 1.00 0.08 C ATOM 221 C ARG A 17 -4.147 5.221 2.870 1.00 0.10 C ATOM 222 O ARG A 17 -4.076 6.236 2.178 1.00 0.21 O ATOM 223 CB ARG A 17 -3.682 5.628 5.301 1.00 0.20 C ATOM 224 CG ARG A 17 -4.969 4.936 5.774 1.00 0.37 C ATOM 225 CD ARG A 17 -6.197 5.772 5.389 1.00 1.03 C ATOM 226 NE ARG A 17 -6.287 6.985 6.212 1.00 2.03 N ATOM 227 CZ ARG A 17 -7.299 7.864 6.113 1.00 2.97 C ATOM 228 NH1 ARG A 17 -8.286 7.660 5.229 1.00 2.82 N ATOM 229 NH2 ARG A 17 -7.321 8.948 6.900 1.00 5.05 N ATOM 0 H ARG A 17 -1.920 6.589 3.508 1.00 0.13 H new ATOM 0 HA ARG A 17 -3.065 3.919 4.158 1.00 0.08 H new ATOM 0 HB2 ARG A 17 -2.918 5.554 6.075 1.00 0.20 H new ATOM 0 HB3 ARG A 17 -3.872 6.689 5.141 1.00 0.20 H new ATOM 0 HG2 ARG A 17 -5.042 3.944 5.328 1.00 0.37 H new ATOM 0 HG3 ARG A 17 -4.939 4.798 6.855 1.00 0.37 H new ATOM 0 HD2 ARG A 17 -6.139 6.046 4.336 1.00 1.03 H new ATOM 0 HD3 ARG A 17 -7.101 5.176 5.514 1.00 1.03 H new ATOM 0 HE ARG A 17 -5.547 7.169 6.890 1.00 2.03 H new ATOM 0 HH11 ARG A 17 -8.271 6.836 4.629 1.00 2.82 H new ATOM 0 HH12 ARG A 17 -9.052 8.329 5.157 1.00 2.82 H new ATOM 0 HH21 ARG A 17 -6.571 9.105 7.573 1.00 5.05 H new ATOM 0 HH22 ARG A 17 -8.088 9.616 6.826 1.00 5.05 H new ATOM 243 N PHE A 18 -5.062 4.270 2.685 1.00 0.17 N ATOM 244 CA PHE A 18 -6.061 4.345 1.635 1.00 0.33 C ATOM 245 C PHE A 18 -7.391 3.822 2.168 1.00 0.52 C ATOM 246 O PHE A 18 -7.442 3.257 3.261 1.00 0.57 O ATOM 247 CB PHE A 18 -5.585 3.525 0.430 1.00 0.29 C ATOM 248 CG PHE A 18 -4.157 3.841 0.024 1.00 0.29 C ATOM 249 CD1 PHE A 18 -3.086 3.198 0.670 1.00 0.21 C ATOM 250 CD2 PHE A 18 -3.900 4.791 -0.980 1.00 0.43 C ATOM 251 CE1 PHE A 18 -1.764 3.501 0.313 1.00 0.32 C ATOM 252 CE2 PHE A 18 -2.574 5.092 -1.337 1.00 0.48 C ATOM 253 CZ PHE A 18 -1.506 4.446 -0.689 1.00 0.43 C ATOM 0 H PHE A 18 -5.126 3.430 3.261 1.00 0.17 H new ATOM 0 HA PHE A 18 -6.202 5.378 1.316 1.00 0.33 H new ATOM 0 HB2 PHE A 18 -5.663 2.464 0.666 1.00 0.29 H new ATOM 0 HB3 PHE A 18 -6.247 3.713 -0.415 1.00 0.29 H new ATOM 0 HD1 PHE A 18 -3.282 2.469 1.443 1.00 0.21 H new ATOM 0 HD2 PHE A 18 -4.720 5.289 -1.476 1.00 0.43 H new ATOM 0 HE1 PHE A 18 -0.944 3.005 0.811 1.00 0.32 H new ATOM 0 HE2 PHE A 18 -2.375 5.820 -2.110 1.00 0.48 H new ATOM 0 HZ PHE A 18 -0.488 4.678 -0.963 1.00 0.43 H new ATOM 263 N THR A 19 -8.466 4.012 1.395 1.00 0.72 N ATOM 264 CA THR A 19 -9.797 3.555 1.783 1.00 0.95 C ATOM 265 C THR A 19 -10.126 2.234 1.078 1.00 0.52 C ATOM 266 O THR A 19 -11.285 1.822 1.042 1.00 0.55 O ATOM 267 CB THR A 19 -10.828 4.645 1.440 1.00 1.46 C ATOM 268 OG1 THR A 19 -12.086 4.287 1.970 1.00 3.93 O ATOM 269 CG2 THR A 19 -10.950 4.818 -0.080 1.00 1.77 C ATOM 0 H THR A 19 -8.435 4.483 0.491 1.00 0.72 H new ATOM 0 HA THR A 19 -9.828 3.374 2.857 1.00 0.95 H new ATOM 0 HB THR A 19 -10.494 5.587 1.875 1.00 1.46 H new ATOM 0 HG1 THR A 19 -12.218 3.321 1.875 1.00 3.93 H new ATOM 0 HG21 THR A 19 -11.684 5.593 -0.300 1.00 1.77 H new ATOM 0 HG22 THR A 19 -9.983 5.106 -0.492 1.00 1.77 H new ATOM 0 HG23 THR A 19 -11.270 3.878 -0.529 1.00 1.77 H new ATOM 277 N ASN A 20 -9.105 1.572 0.517 1.00 0.77 N ATOM 278 CA ASN A 20 -9.286 0.317 -0.193 1.00 0.37 C ATOM 279 C ASN A 20 -7.944 -0.390 -0.340 1.00 0.31 C ATOM 280 O ASN A 20 -6.896 0.259 -0.407 1.00 0.32 O ATOM 281 CB ASN A 20 -9.906 0.579 -1.576 1.00 0.34 C ATOM 282 CG ASN A 20 -9.410 1.889 -2.190 1.00 1.92 C ATOM 283 OD1 ASN A 20 -8.093 2.089 -2.221 1.00 2.87 O flip ATOM 284 ND2 ASN A 20 -10.210 2.709 -2.630 1.00 3.04 N flip ATOM 0 H ASN A 20 -8.138 1.897 0.547 1.00 0.77 H new ATOM 0 HA ASN A 20 -9.961 -0.322 0.376 1.00 0.37 H new ATOM 0 HB2 ASN A 20 -9.665 -0.248 -2.244 1.00 0.34 H new ATOM 0 HB3 ASN A 20 -10.992 0.610 -1.486 1.00 0.34 H new ATOM 0 HD21 ASN A 20 -11.211 2.518 -2.588 1.00 3.04 H new ATOM 0 HD22 ASN A 20 -9.874 3.581 -3.038 1.00 3.04 H new ATOM 291 N GLU A 21 -7.980 -1.724 -0.399 1.00 0.26 N ATOM 292 CA GLU A 21 -6.779 -2.527 -0.559 1.00 0.25 C ATOM 293 C GLU A 21 -6.251 -2.425 -1.996 1.00 0.14 C ATOM 294 O GLU A 21 -5.104 -2.770 -2.252 1.00 0.12 O ATOM 295 CB GLU A 21 -7.083 -3.985 -0.188 1.00 0.30 C ATOM 296 CG GLU A 21 -8.141 -4.577 -1.129 1.00 0.30 C ATOM 297 CD GLU A 21 -8.593 -5.943 -0.633 1.00 0.53 C ATOM 298 OE1 GLU A 21 -9.308 -5.964 0.394 1.00 0.66 O ATOM 299 OE2 GLU A 21 -8.216 -6.939 -1.285 1.00 0.63 O ATOM 0 H GLU A 21 -8.840 -2.269 -0.337 1.00 0.26 H new ATOM 0 HA GLU A 21 -6.004 -2.150 0.108 1.00 0.25 H new ATOM 0 HB2 GLU A 21 -6.169 -4.577 -0.242 1.00 0.30 H new ATOM 0 HB3 GLU A 21 -7.436 -4.037 0.842 1.00 0.30 H new ATOM 0 HG2 GLU A 21 -8.997 -3.905 -1.192 1.00 0.30 H new ATOM 0 HG3 GLU A 21 -7.732 -4.666 -2.135 1.00 0.30 H new ATOM 306 N ASP A 22 -7.089 -1.949 -2.929 1.00 0.09 N ATOM 307 CA ASP A 22 -6.697 -1.804 -4.326 1.00 0.04 C ATOM 308 C ASP A 22 -5.484 -0.878 -4.442 1.00 0.05 C ATOM 309 O ASP A 22 -4.452 -1.264 -4.994 1.00 0.13 O ATOM 310 CB ASP A 22 -7.880 -1.251 -5.125 1.00 0.12 C ATOM 311 CG ASP A 22 -7.490 -1.019 -6.580 1.00 2.53 C ATOM 312 OD1 ASP A 22 -7.646 -1.975 -7.368 1.00 2.50 O ATOM 313 OD2 ASP A 22 -7.042 0.110 -6.874 1.00 4.49 O ATOM 0 H ASP A 22 -8.047 -1.658 -2.733 1.00 0.09 H new ATOM 0 HA ASP A 22 -6.418 -2.777 -4.730 1.00 0.04 H new ATOM 0 HB2 ASP A 22 -8.716 -1.948 -5.075 1.00 0.12 H new ATOM 0 HB3 ASP A 22 -8.219 -0.315 -4.681 1.00 0.12 H new ATOM 318 N HIS A 23 -5.606 0.345 -3.917 1.00 0.09 N ATOM 319 CA HIS A 23 -4.519 1.310 -3.966 1.00 0.10 C ATOM 320 C HIS A 23 -3.355 0.800 -3.128 1.00 0.08 C ATOM 321 O HIS A 23 -2.194 1.039 -3.457 1.00 0.08 O ATOM 322 CB HIS A 23 -4.999 2.669 -3.449 1.00 0.17 C ATOM 323 CG HIS A 23 -5.914 3.377 -4.416 1.00 0.91 C ATOM 324 ND1 HIS A 23 -7.035 2.977 -5.101 1.00 2.19 N flip ATOM 325 CD2 HIS A 23 -5.723 4.702 -4.790 1.00 1.99 C flip ATOM 326 CE1 HIS A 23 -7.551 4.000 -5.884 1.00 2.31 C flip ATOM 327 NE2 HIS A 23 -6.714 5.011 -5.652 1.00 2.13 N flip ATOM 0 H HIS A 23 -6.449 0.684 -3.454 1.00 0.09 H new ATOM 0 HA HIS A 23 -4.188 1.434 -4.997 1.00 0.10 H new ATOM 0 HB2 HIS A 23 -5.519 2.528 -2.502 1.00 0.17 H new ATOM 0 HB3 HIS A 23 -4.134 3.301 -3.247 1.00 0.17 H new ATOM 0 HD2 HIS A 23 -4.933 5.358 -4.455 1.00 1.99 H new ATOM 0 HE1 HIS A 23 -8.420 3.981 -6.525 1.00 2.31 H new ATOM 0 HE2 HIS A 23 -6.813 5.930 -6.084 1.00 2.13 H new ATOM 335 N LEU A 24 -3.669 0.091 -2.043 1.00 0.10 N ATOM 336 CA LEU A 24 -2.655 -0.469 -1.172 1.00 0.11 C ATOM 337 C LEU A 24 -1.842 -1.520 -1.929 1.00 0.10 C ATOM 338 O LEU A 24 -0.654 -1.666 -1.683 1.00 0.11 O ATOM 339 CB LEU A 24 -3.328 -1.095 0.045 1.00 0.12 C ATOM 340 CG LEU A 24 -2.316 -1.234 1.197 1.00 0.11 C ATOM 341 CD1 LEU A 24 -2.329 0.037 2.035 1.00 0.17 C ATOM 342 CD2 LEU A 24 -2.706 -2.423 2.076 1.00 0.12 C ATOM 0 H LEU A 24 -4.627 -0.106 -1.752 1.00 0.10 H new ATOM 0 HA LEU A 24 -1.979 0.320 -0.842 1.00 0.11 H new ATOM 0 HB2 LEU A 24 -4.169 -0.479 0.362 1.00 0.12 H new ATOM 0 HB3 LEU A 24 -3.730 -2.074 -0.216 1.00 0.12 H new ATOM 0 HG LEU A 24 -1.318 -1.394 0.788 1.00 0.11 H new ATOM 0 HD11 LEU A 24 -1.613 -0.058 2.852 1.00 0.17 H new ATOM 0 HD12 LEU A 24 -2.056 0.887 1.410 1.00 0.17 H new ATOM 0 HD13 LEU A 24 -3.327 0.193 2.444 1.00 0.17 H new ATOM 0 HD21 LEU A 24 -1.990 -2.522 2.892 1.00 0.12 H new ATOM 0 HD22 LEU A 24 -3.703 -2.261 2.486 1.00 0.12 H new ATOM 0 HD23 LEU A 24 -2.703 -3.334 1.478 1.00 0.12 H new ATOM 354 N ALA A 25 -2.493 -2.252 -2.845 1.00 0.09 N ATOM 355 CA ALA A 25 -1.840 -3.302 -3.614 1.00 0.10 C ATOM 356 C ALA A 25 -0.777 -2.711 -4.534 1.00 0.08 C ATOM 357 O ALA A 25 0.389 -3.082 -4.445 1.00 0.10 O ATOM 358 CB ALA A 25 -2.890 -4.066 -4.424 1.00 0.09 C ATOM 0 H ALA A 25 -3.481 -2.128 -3.067 1.00 0.09 H new ATOM 0 HA ALA A 25 -1.345 -3.992 -2.930 1.00 0.10 H new ATOM 0 HB1 ALA A 25 -2.403 -4.853 -5.001 1.00 0.09 H new ATOM 0 HB2 ALA A 25 -3.619 -4.511 -3.747 1.00 0.09 H new ATOM 0 HB3 ALA A 25 -3.397 -3.379 -5.102 1.00 0.09 H new ATOM 364 N VAL A 26 -1.176 -1.793 -5.425 1.00 0.05 N ATOM 365 CA VAL A 26 -0.238 -1.175 -6.361 1.00 0.07 C ATOM 366 C VAL A 26 0.865 -0.447 -5.589 1.00 0.11 C ATOM 367 O VAL A 26 2.029 -0.476 -5.987 1.00 0.14 O ATOM 368 CB VAL A 26 -0.979 -0.217 -7.314 1.00 0.11 C ATOM 369 CG1 VAL A 26 -1.993 -1.007 -8.147 1.00 0.12 C ATOM 370 CG2 VAL A 26 -1.711 0.877 -6.528 1.00 0.13 C ATOM 0 H VAL A 26 -2.138 -1.466 -5.514 1.00 0.05 H new ATOM 0 HA VAL A 26 0.225 -1.953 -6.968 1.00 0.07 H new ATOM 0 HB VAL A 26 -0.246 0.255 -7.968 1.00 0.11 H new ATOM 0 HG11 VAL A 26 -2.517 -0.329 -8.821 1.00 0.12 H new ATOM 0 HG12 VAL A 26 -1.472 -1.767 -8.729 1.00 0.12 H new ATOM 0 HG13 VAL A 26 -2.713 -1.488 -7.484 1.00 0.12 H new ATOM 0 HG21 VAL A 26 -2.226 1.541 -7.222 1.00 0.13 H new ATOM 0 HG22 VAL A 26 -2.437 0.419 -5.857 1.00 0.13 H new ATOM 0 HG23 VAL A 26 -0.990 1.450 -5.945 1.00 0.13 H new ATOM 380 N HIS A 27 0.497 0.202 -4.481 1.00 0.11 N ATOM 381 CA HIS A 27 1.446 0.921 -3.655 1.00 0.16 C ATOM 382 C HIS A 27 2.433 -0.065 -3.025 1.00 0.11 C ATOM 383 O HIS A 27 3.636 0.186 -3.006 1.00 0.09 O ATOM 384 CB HIS A 27 0.674 1.694 -2.592 1.00 0.28 C ATOM 385 CG HIS A 27 1.561 2.445 -1.650 1.00 0.52 C ATOM 386 ND1 HIS A 27 2.307 3.554 -2.026 1.00 0.67 N ATOM 387 CD2 HIS A 27 1.834 2.266 -0.329 1.00 0.72 C ATOM 388 CE1 HIS A 27 2.969 3.964 -0.926 1.00 0.85 C ATOM 389 NE2 HIS A 27 2.718 3.217 0.153 1.00 0.90 N ATOM 0 H HIS A 27 -0.464 0.239 -4.140 1.00 0.11 H new ATOM 0 HA HIS A 27 2.021 1.626 -4.255 1.00 0.16 H new ATOM 0 HB2 HIS A 27 -0.002 2.395 -3.081 1.00 0.28 H new ATOM 0 HB3 HIS A 27 0.056 0.999 -2.023 1.00 0.28 H new ATOM 0 HD2 HIS A 27 1.411 1.475 0.273 1.00 0.72 H new ATOM 0 HE1 HIS A 27 3.637 4.813 -0.918 1.00 0.85 H new ATOM 0 HE2 HIS A 27 3.086 3.321 1.098 1.00 0.90 H new ATOM 397 N LYS A 28 1.920 -1.192 -2.513 1.00 0.13 N ATOM 398 CA LYS A 28 2.762 -2.219 -1.918 1.00 0.13 C ATOM 399 C LYS A 28 3.706 -2.790 -2.973 1.00 0.18 C ATOM 400 O LYS A 28 4.870 -3.031 -2.686 1.00 0.28 O ATOM 401 CB LYS A 28 1.894 -3.343 -1.327 1.00 0.15 C ATOM 402 CG LYS A 28 1.524 -3.026 0.127 1.00 1.99 C ATOM 403 CD LYS A 28 2.741 -3.250 1.036 1.00 1.15 C ATOM 404 CE LYS A 28 2.309 -3.244 2.507 1.00 2.60 C ATOM 405 NZ LYS A 28 1.974 -4.600 2.975 1.00 3.91 N ATOM 0 H LYS A 28 0.923 -1.409 -2.503 1.00 0.13 H new ATOM 0 HA LYS A 28 3.350 -1.772 -1.116 1.00 0.13 H new ATOM 0 HB2 LYS A 28 0.988 -3.462 -1.921 1.00 0.15 H new ATOM 0 HB3 LYS A 28 2.433 -4.289 -1.374 1.00 0.15 H new ATOM 0 HG2 LYS A 28 1.184 -1.994 0.208 1.00 1.99 H new ATOM 0 HG3 LYS A 28 0.698 -3.660 0.448 1.00 1.99 H new ATOM 0 HD2 LYS A 28 3.216 -4.200 0.793 1.00 1.15 H new ATOM 0 HD3 LYS A 28 3.482 -2.469 0.863 1.00 1.15 H new ATOM 0 HE2 LYS A 28 3.110 -2.833 3.121 1.00 2.60 H new ATOM 0 HE3 LYS A 28 1.445 -2.591 2.631 1.00 2.60 H new ATOM 0 HZ1 LYS A 28 1.934 -4.609 4.014 1.00 3.91 H new ATOM 0 HZ2 LYS A 28 1.050 -4.881 2.591 1.00 3.91 H new ATOM 0 HZ3 LYS A 28 2.702 -5.269 2.651 1.00 3.91 H new ATOM 419 N HIS A 29 3.200 -3.009 -4.191 1.00 0.16 N ATOM 420 CA HIS A 29 4.005 -3.561 -5.269 1.00 0.25 C ATOM 421 C HIS A 29 5.200 -2.653 -5.553 1.00 0.29 C ATOM 422 O HIS A 29 6.298 -3.143 -5.781 1.00 0.38 O ATOM 423 CB HIS A 29 3.143 -3.737 -6.521 1.00 0.30 C ATOM 424 CG HIS A 29 3.892 -4.397 -7.655 1.00 0.69 C ATOM 425 ND1 HIS A 29 4.989 -5.232 -7.455 1.00 0.38 N ATOM 426 CD2 HIS A 29 3.723 -4.362 -9.017 1.00 1.58 C ATOM 427 CE1 HIS A 29 5.398 -5.636 -8.674 1.00 0.81 C ATOM 428 NE2 HIS A 29 4.667 -5.139 -9.673 1.00 1.64 N ATOM 0 H HIS A 29 2.233 -2.810 -4.449 1.00 0.16 H new ATOM 0 HA HIS A 29 4.385 -4.538 -4.970 1.00 0.25 H new ATOM 0 HB2 HIS A 29 2.266 -4.335 -6.273 1.00 0.30 H new ATOM 0 HB3 HIS A 29 2.781 -2.762 -6.848 1.00 0.30 H new ATOM 0 HD2 HIS A 29 2.949 -3.798 -9.517 1.00 1.58 H new ATOM 0 HE1 HIS A 29 6.237 -6.299 -8.827 1.00 0.81 H new ATOM 0 HE2 HIS A 29 4.776 -5.293 -10.675 1.00 1.64 H new ATOM 436 N LYS A 30 4.989 -1.329 -5.535 1.00 0.24 N ATOM 437 CA LYS A 30 6.068 -0.379 -5.784 1.00 0.25 C ATOM 438 C LYS A 30 7.186 -0.568 -4.754 1.00 0.28 C ATOM 439 O LYS A 30 8.353 -0.334 -5.064 1.00 0.53 O ATOM 440 CB LYS A 30 5.522 1.050 -5.755 1.00 0.23 C ATOM 441 CG LYS A 30 4.830 1.350 -7.086 1.00 1.71 C ATOM 442 CD LYS A 30 4.316 2.793 -7.092 1.00 1.75 C ATOM 443 CE LYS A 30 3.832 3.163 -8.498 1.00 3.38 C ATOM 444 NZ LYS A 30 4.966 3.319 -9.429 1.00 2.00 N ATOM 0 H LYS A 30 4.083 -0.899 -5.351 1.00 0.24 H new ATOM 0 HA LYS A 30 6.488 -0.562 -6.773 1.00 0.25 H new ATOM 0 HB2 LYS A 30 4.818 1.167 -4.931 1.00 0.23 H new ATOM 0 HB3 LYS A 30 6.333 1.759 -5.585 1.00 0.23 H new ATOM 0 HG2 LYS A 30 5.527 1.199 -7.910 1.00 1.71 H new ATOM 0 HG3 LYS A 30 4.001 0.659 -7.239 1.00 1.71 H new ATOM 0 HD2 LYS A 30 3.501 2.902 -6.376 1.00 1.75 H new ATOM 0 HD3 LYS A 30 5.108 3.473 -6.779 1.00 1.75 H new ATOM 0 HE2 LYS A 30 3.158 2.391 -8.868 1.00 3.38 H new ATOM 0 HE3 LYS A 30 3.262 4.091 -8.457 1.00 3.38 H new ATOM 0 HZ1 LYS A 30 4.626 3.231 -10.408 1.00 2.00 H new ATOM 0 HZ2 LYS A 30 5.399 4.255 -9.295 1.00 2.00 H new ATOM 0 HZ3 LYS A 30 5.674 2.581 -9.241 1.00 2.00 H new ATOM 458 N HIS A 31 6.836 -1.000 -3.535 1.00 0.11 N ATOM 459 CA HIS A 31 7.827 -1.269 -2.505 1.00 0.10 C ATOM 460 C HIS A 31 8.462 -2.629 -2.781 1.00 0.19 C ATOM 461 O HIS A 31 9.678 -2.734 -2.929 1.00 0.22 O ATOM 462 CB HIS A 31 7.161 -1.252 -1.126 1.00 0.17 C ATOM 463 CG HIS A 31 6.580 0.093 -0.781 1.00 0.24 C ATOM 464 ND1 HIS A 31 7.299 1.274 -0.929 1.00 0.56 N ATOM 465 CD2 HIS A 31 5.356 0.484 -0.290 1.00 0.21 C ATOM 466 CE1 HIS A 31 6.492 2.272 -0.529 1.00 0.72 C ATOM 467 NE2 HIS A 31 5.292 1.857 -0.122 1.00 0.52 N ATOM 0 H HIS A 31 5.872 -1.168 -3.246 1.00 0.11 H new ATOM 0 HA HIS A 31 8.600 -0.501 -2.518 1.00 0.10 H new ATOM 0 HB2 HIS A 31 6.371 -2.003 -1.099 1.00 0.17 H new ATOM 0 HB3 HIS A 31 7.894 -1.532 -0.369 1.00 0.17 H new ATOM 0 HD2 HIS A 31 4.547 -0.195 -0.064 1.00 0.21 H new ATOM 0 HE1 HIS A 31 6.787 3.311 -0.537 1.00 0.72 H new ATOM 0 HE2 HIS A 31 4.514 2.416 0.229 1.00 0.52 H new ATOM 475 N GLU A 32 7.622 -3.669 -2.859 1.00 0.42 N ATOM 476 CA GLU A 32 8.072 -5.021 -3.137 1.00 0.61 C ATOM 477 C GLU A 32 8.135 -5.219 -4.655 1.00 1.36 C ATOM 478 O GLU A 32 7.528 -6.143 -5.201 1.00 3.13 O ATOM 479 CB GLU A 32 7.097 -6.008 -2.476 1.00 1.59 C ATOM 480 CG GLU A 32 7.756 -7.383 -2.326 1.00 1.06 C ATOM 481 CD GLU A 32 6.795 -8.377 -1.681 1.00 2.18 C ATOM 482 OE1 GLU A 32 6.196 -8.001 -0.650 1.00 2.71 O ATOM 483 OE2 GLU A 32 6.679 -9.493 -2.232 1.00 3.30 O ATOM 0 H GLU A 32 6.614 -3.587 -2.730 1.00 0.42 H new ATOM 0 HA GLU A 32 9.068 -5.197 -2.730 1.00 0.61 H new ATOM 0 HB2 GLU A 32 6.795 -5.633 -1.498 1.00 1.59 H new ATOM 0 HB3 GLU A 32 6.192 -6.094 -3.077 1.00 1.59 H new ATOM 0 HG2 GLU A 32 8.065 -7.752 -3.304 1.00 1.06 H new ATOM 0 HG3 GLU A 32 8.657 -7.295 -1.719 1.00 1.06 H new ATOM 490 N MET A 33 8.869 -4.333 -5.336 1.00 0.69 N ATOM 491 CA MET A 33 9.002 -4.388 -6.783 1.00 1.19 C ATOM 492 C MET A 33 10.047 -5.432 -7.165 1.00 3.21 C ATOM 493 O MET A 33 11.043 -5.602 -6.462 1.00 4.39 O ATOM 494 CB MET A 33 9.398 -3.001 -7.309 1.00 0.96 C ATOM 495 CG MET A 33 8.859 -2.800 -8.729 1.00 1.64 C ATOM 496 SD MET A 33 7.060 -2.596 -8.808 1.00 1.66 S ATOM 497 CE MET A 33 6.863 -2.401 -10.595 1.00 1.56 C ATOM 0 H MET A 33 9.381 -3.567 -4.898 1.00 0.69 H new ATOM 0 HA MET A 33 8.051 -4.675 -7.232 1.00 1.19 H new ATOM 0 HB2 MET A 33 9.004 -2.228 -6.650 1.00 0.96 H new ATOM 0 HB3 MET A 33 10.483 -2.899 -7.306 1.00 0.96 H new ATOM 0 HG2 MET A 33 9.334 -1.922 -9.167 1.00 1.64 H new ATOM 0 HG3 MET A 33 9.145 -3.656 -9.341 1.00 1.64 H new ATOM 0 HE1 MET A 33 5.813 -2.227 -10.828 1.00 1.56 H new ATOM 0 HE2 MET A 33 7.456 -1.552 -10.936 1.00 1.56 H new ATOM 0 HE3 MET A 33 7.202 -3.306 -11.099 1.00 1.56 H new ATOM 507 N THR A 34 9.820 -6.129 -8.284 1.00 4.79 N ATOM 508 CA THR A 34 10.736 -7.157 -8.761 1.00 6.89 C ATOM 509 C THR A 34 11.898 -6.507 -9.525 1.00 6.43 C ATOM 510 O THR A 34 12.210 -6.907 -10.645 1.00 8.26 O ATOM 511 CB THR A 34 9.964 -8.138 -9.656 1.00 8.93 C ATOM 512 OG1 THR A 34 9.204 -7.418 -10.606 1.00 10.75 O ATOM 513 CG2 THR A 34 9.025 -8.988 -8.796 1.00 8.77 C ATOM 0 H THR A 34 9.001 -5.994 -8.877 1.00 4.79 H new ATOM 0 HA THR A 34 11.155 -7.706 -7.918 1.00 6.89 H new ATOM 0 HB THR A 34 10.673 -8.786 -10.172 1.00 8.93 H new ATOM 0 HG1 THR A 34 8.714 -8.046 -11.177 1.00 10.75 H new ATOM 0 HG21 THR A 34 8.478 -9.683 -9.433 1.00 8.77 H new ATOM 0 HG22 THR A 34 9.608 -9.548 -8.065 1.00 8.77 H new ATOM 0 HG23 THR A 34 8.319 -8.339 -8.277 1.00 8.77 H new ATOM 521 N LEU A 35 12.536 -5.501 -8.904 1.00 3.99 N ATOM 522 CA LEU A 35 13.658 -4.784 -9.506 1.00 3.29 C ATOM 523 C LEU A 35 13.276 -4.260 -10.898 1.00 3.77 C ATOM 524 O LEU A 35 14.118 -4.193 -11.791 1.00 4.72 O ATOM 525 CB LEU A 35 14.874 -5.723 -9.577 1.00 2.57 C ATOM 526 CG LEU A 35 16.177 -4.906 -9.599 1.00 1.93 C ATOM 527 CD1 LEU A 35 16.573 -4.519 -8.170 1.00 2.34 C ATOM 528 CD2 LEU A 35 17.293 -5.744 -10.224 1.00 1.92 C ATOM 0 H LEU A 35 12.285 -5.167 -7.973 1.00 3.99 H new ATOM 0 HA LEU A 35 13.915 -3.921 -8.892 1.00 3.29 H new ATOM 0 HB2 LEU A 35 14.873 -6.396 -8.720 1.00 2.57 H new ATOM 0 HB3 LEU A 35 14.811 -6.344 -10.470 1.00 2.57 H new ATOM 0 HG LEU A 35 16.023 -4.002 -10.188 1.00 1.93 H new ATOM 0 HD11 LEU A 35 17.497 -3.941 -8.192 1.00 2.34 H new ATOM 0 HD12 LEU A 35 15.780 -3.920 -7.722 1.00 2.34 H new ATOM 0 HD13 LEU A 35 16.724 -5.421 -7.577 1.00 2.34 H new ATOM 0 HD21 LEU A 35 18.217 -5.166 -10.240 1.00 1.92 H new ATOM 0 HD22 LEU A 35 17.442 -6.649 -9.635 1.00 1.92 H new ATOM 0 HD23 LEU A 35 17.017 -6.015 -11.243 1.00 1.92 H new ATOM 540 N LYS A 36 12.000 -3.889 -11.076 1.00 3.17 N ATOM 541 CA LYS A 36 11.510 -3.381 -12.350 1.00 3.60 C ATOM 542 C LYS A 36 11.545 -1.854 -12.353 1.00 3.63 C ATOM 543 O LYS A 36 11.842 -1.250 -13.382 1.00 3.63 O ATOM 544 CB LYS A 36 10.082 -3.895 -12.583 1.00 3.42 C ATOM 545 CG LYS A 36 9.580 -3.440 -13.962 1.00 4.60 C ATOM 546 CD LYS A 36 8.668 -2.212 -13.816 1.00 5.02 C ATOM 547 CE LYS A 36 8.679 -1.397 -15.114 1.00 6.51 C ATOM 548 NZ LYS A 36 9.898 -0.570 -15.216 1.00 5.01 N ATOM 0 H LYS A 36 11.291 -3.935 -10.344 1.00 3.17 H new ATOM 0 HA LYS A 36 12.150 -3.735 -13.158 1.00 3.60 H new ATOM 0 HB2 LYS A 36 10.063 -4.983 -12.521 1.00 3.42 H new ATOM 0 HB3 LYS A 36 9.419 -3.519 -11.803 1.00 3.42 H new ATOM 0 HG2 LYS A 36 10.427 -3.199 -14.604 1.00 4.60 H new ATOM 0 HG3 LYS A 36 9.035 -4.251 -14.445 1.00 4.60 H new ATOM 0 HD2 LYS A 36 7.651 -2.529 -13.584 1.00 5.02 H new ATOM 0 HD3 LYS A 36 9.007 -1.593 -12.985 1.00 5.02 H new ATOM 0 HE2 LYS A 36 8.621 -2.070 -15.969 1.00 6.51 H new ATOM 0 HE3 LYS A 36 7.798 -0.756 -15.152 1.00 6.51 H new ATOM 0 HZ1 LYS A 36 10.091 -0.358 -16.216 1.00 5.01 H new ATOM 0 HZ2 LYS A 36 9.759 0.319 -14.695 1.00 5.01 H new ATOM 0 HZ3 LYS A 36 10.703 -1.087 -14.810 1.00 5.01 H new ATOM 562 N PHE A 37 11.233 -1.241 -11.198 1.00 3.70 N ATOM 563 CA PHE A 37 11.205 0.213 -11.050 1.00 3.82 C ATOM 564 C PHE A 37 10.160 0.815 -11.993 1.00 4.30 C ATOM 565 O PHE A 37 10.464 1.159 -13.135 1.00 5.80 O ATOM 566 CB PHE A 37 12.601 0.796 -11.312 1.00 3.41 C ATOM 567 CG PHE A 37 12.720 2.252 -10.914 1.00 3.55 C ATOM 568 CD1 PHE A 37 12.910 2.597 -9.563 1.00 3.49 C ATOM 569 CD2 PHE A 37 12.637 3.263 -11.891 1.00 5.05 C ATOM 570 CE1 PHE A 37 13.018 3.948 -9.191 1.00 3.53 C ATOM 571 CE2 PHE A 37 12.744 4.613 -11.517 1.00 5.31 C ATOM 572 CZ PHE A 37 12.936 4.955 -10.167 1.00 3.95 C ATOM 0 H PHE A 37 10.994 -1.745 -10.344 1.00 3.70 H new ATOM 0 HA PHE A 37 10.922 0.468 -10.029 1.00 3.82 H new ATOM 0 HB2 PHE A 37 13.341 0.214 -10.763 1.00 3.41 H new ATOM 0 HB3 PHE A 37 12.838 0.694 -12.371 1.00 3.41 H new ATOM 0 HD1 PHE A 37 12.973 1.823 -8.812 1.00 3.49 H new ATOM 0 HD2 PHE A 37 12.491 3.000 -12.928 1.00 5.05 H new ATOM 0 HE1 PHE A 37 13.164 4.212 -8.154 1.00 3.53 H new ATOM 0 HE2 PHE A 37 12.679 5.388 -12.266 1.00 5.31 H new ATOM 0 HZ PHE A 37 13.021 5.993 -9.880 1.00 3.95 H new ATOM 582 N GLY A 38 8.920 0.937 -11.511 1.00 3.84 N ATOM 583 CA GLY A 38 7.833 1.491 -12.300 1.00 4.14 C ATOM 584 C GLY A 38 6.607 1.711 -11.419 1.00 3.48 C ATOM 585 O GLY A 38 6.703 1.361 -10.219 1.00 2.60 O ATOM 586 OXT GLY A 38 5.706 2.440 -11.885 1.00 3.89 O ATOM 0 H GLY A 38 8.650 0.655 -10.569 1.00 3.84 H new ATOM 0 HA2 GLY A 38 8.143 2.435 -12.748 1.00 4.14 H new ATOM 0 HA3 GLY A 38 7.586 0.815 -13.119 1.00 4.14 H new TER 590 GLY A 38