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 29 HIS : no HE2:sc= 0.959 K(o=2.1,f=-8.5!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -143:sc= 1.16 (180deg=-0.425) USER MOD Set 2.1: A 9 CYS SG : rot -160:sc= -0.449 USER MOD Set 2.2: A 14 CYS SG : rot -126:sc= 0.438 USER MOD Set 2.3: A 16 GLN : amide:sc= -0.025 K(o=-2.8,f=-4.5!) USER MOD Set 2.4: A 27 HIS : no HE2:sc= -1.04 K(o=-2.8,f=-5.2) USER MOD Set 2.5: A 31 HIS : no HE2:sc= -1.75 K(o=-2.8,f=-11!) USER MOD Set 3.1: A 19 THR OG1 : rot 180:sc= 0.0451 USER MOD Set 3.2: A 20 ASN : amide:sc= 0.937 K(o=1.9,f=0.18) USER MOD Set 3.3: A 23 HIS : no HE2:sc= 0.931 K(o=1.9,f=-3.8!) USER MOD Set 4.1: A 10 THR OG1 : rot 180:sc= 0.869 USER MOD Set 4.2: A 28 LYS NZ :NH3+ -176:sc= 2.16 (180deg=1.05) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -158:sc= 1.19 (180deg=0.86) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 1.21 (180deg=1.09) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -32:sc= 0.0774 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.281 4.228 5.770 1.00 7.39 N ATOM 2 CA MET A 1 -19.110 3.069 6.154 1.00 6.33 C ATOM 3 C MET A 1 -18.900 2.746 7.630 1.00 4.40 C ATOM 4 O MET A 1 -18.118 3.411 8.304 1.00 4.64 O ATOM 5 CB MET A 1 -18.767 1.843 5.291 1.00 7.63 C ATOM 6 CG MET A 1 -18.901 2.172 3.798 1.00 9.91 C ATOM 7 SD MET A 1 -20.518 2.837 3.323 1.00 12.59 S ATOM 8 CE MET A 1 -20.233 3.033 1.547 1.00 14.62 C ATOM 0 H1 MET A 1 -18.679 4.673 4.919 1.00 7.39 H new ATOM 0 H2 MET A 1 -18.268 4.918 6.548 1.00 7.39 H new ATOM 0 H3 MET A 1 -17.311 3.910 5.573 1.00 7.39 H new ATOM 0 HA MET A 1 -20.157 3.323 5.988 1.00 6.33 H new ATOM 0 HB2 MET A 1 -17.750 1.515 5.506 1.00 7.63 H new ATOM 0 HB3 MET A 1 -19.430 1.016 5.547 1.00 7.63 H new ATOM 0 HG2 MET A 1 -18.130 2.894 3.526 1.00 9.91 H new ATOM 0 HG3 MET A 1 -18.709 1.268 3.220 1.00 9.91 H new ATOM 0 HE1 MET A 1 -21.130 3.437 1.077 1.00 14.62 H new ATOM 0 HE2 MET A 1 -19.400 3.717 1.386 1.00 14.62 H new ATOM 0 HE3 MET A 1 -19.998 2.064 1.107 1.00 14.62 H new ATOM 20 N SER A 2 -19.597 1.718 8.130 1.00 3.59 N ATOM 21 CA SER A 2 -19.461 1.301 9.517 1.00 2.86 C ATOM 22 C SER A 2 -18.057 0.739 9.741 1.00 3.00 C ATOM 23 O SER A 2 -17.431 1.021 10.761 1.00 4.67 O ATOM 24 CB SER A 2 -20.525 0.249 9.840 1.00 2.18 C ATOM 25 OG SER A 2 -20.518 -0.024 11.225 1.00 1.81 O ATOM 0 H SER A 2 -20.260 1.164 7.588 1.00 3.59 H new ATOM 0 HA SER A 2 -19.605 2.155 10.179 1.00 2.86 H new ATOM 0 HB2 SER A 2 -21.508 0.607 9.535 1.00 2.18 H new ATOM 0 HB3 SER A 2 -20.330 -0.664 9.278 1.00 2.18 H new ATOM 0 HG SER A 2 -21.201 -0.696 11.429 1.00 1.81 H new ATOM 31 N ASP A 3 -17.571 -0.054 8.773 1.00 2.50 N ATOM 32 CA ASP A 3 -16.245 -0.649 8.835 1.00 4.05 C ATOM 33 C ASP A 3 -15.420 -0.144 7.653 1.00 3.09 C ATOM 34 O ASP A 3 -15.260 -0.847 6.656 1.00 2.74 O ATOM 35 CB ASP A 3 -16.376 -2.177 8.808 1.00 6.00 C ATOM 36 CG ASP A 3 -15.008 -2.852 8.866 1.00 7.86 C ATOM 37 OD1 ASP A 3 -14.110 -2.276 9.518 1.00 9.03 O ATOM 38 OD2 ASP A 3 -14.880 -3.939 8.260 1.00 8.12 O ATOM 0 H ASP A 3 -18.093 -0.295 7.930 1.00 2.50 H new ATOM 0 HA ASP A 3 -15.740 -0.365 9.758 1.00 4.05 H new ATOM 0 HB2 ASP A 3 -16.983 -2.507 9.651 1.00 6.00 H new ATOM 0 HB3 ASP A 3 -16.897 -2.484 7.901 1.00 6.00 H new ATOM 43 N ASP A 4 -14.902 1.085 7.768 1.00 2.84 N ATOM 44 CA ASP A 4 -14.092 1.684 6.715 1.00 2.07 C ATOM 45 C ASP A 4 -12.833 0.848 6.489 1.00 1.50 C ATOM 46 O ASP A 4 -12.370 0.727 5.358 1.00 2.85 O ATOM 47 CB ASP A 4 -13.726 3.120 7.102 1.00 2.27 C ATOM 48 CG ASP A 4 -14.950 4.027 7.060 1.00 3.33 C ATOM 49 OD1 ASP A 4 -15.591 4.072 5.986 1.00 4.34 O ATOM 50 OD2 ASP A 4 -15.226 4.658 8.101 1.00 3.90 O ATOM 0 H ASP A 4 -15.033 1.681 8.585 1.00 2.84 H new ATOM 0 HA ASP A 4 -14.661 1.707 5.786 1.00 2.07 H new ATOM 0 HB2 ASP A 4 -13.295 3.132 8.103 1.00 2.27 H new ATOM 0 HB3 ASP A 4 -12.964 3.500 6.422 1.00 2.27 H new ATOM 55 N LYS A 5 -12.291 0.272 7.573 1.00 1.89 N ATOM 56 CA LYS A 5 -11.107 -0.574 7.508 1.00 1.26 C ATOM 57 C LYS A 5 -9.934 0.194 6.883 1.00 0.91 C ATOM 58 O LYS A 5 -9.597 -0.032 5.726 1.00 1.70 O ATOM 59 CB LYS A 5 -11.443 -1.838 6.697 1.00 0.85 C ATOM 60 CG LYS A 5 -10.356 -2.905 6.901 1.00 2.50 C ATOM 61 CD LYS A 5 -10.996 -4.201 7.411 1.00 2.48 C ATOM 62 CE LYS A 5 -11.392 -4.040 8.885 1.00 2.54 C ATOM 63 NZ LYS A 5 -12.534 -4.905 9.227 1.00 4.50 N ATOM 0 H LYS A 5 -12.667 0.384 8.515 1.00 1.89 H new ATOM 0 HA LYS A 5 -10.805 -0.868 8.513 1.00 1.26 H new ATOM 0 HB2 LYS A 5 -12.411 -2.231 7.007 1.00 0.85 H new ATOM 0 HB3 LYS A 5 -11.524 -1.589 5.639 1.00 0.85 H new ATOM 0 HG2 LYS A 5 -9.834 -3.090 5.962 1.00 2.50 H new ATOM 0 HG3 LYS A 5 -9.613 -2.549 7.615 1.00 2.50 H new ATOM 0 HD2 LYS A 5 -11.875 -4.443 6.813 1.00 2.48 H new ATOM 0 HD3 LYS A 5 -10.297 -5.030 7.301 1.00 2.48 H new ATOM 0 HE2 LYS A 5 -10.542 -4.286 9.522 1.00 2.54 H new ATOM 0 HE3 LYS A 5 -11.648 -2.999 9.084 1.00 2.54 H new ATOM 0 HZ1 LYS A 5 -12.834 -4.714 10.204 1.00 4.50 H new ATOM 0 HZ2 LYS A 5 -13.323 -4.711 8.578 1.00 4.50 H new ATOM 0 HZ3 LYS A 5 -12.252 -5.902 9.140 1.00 4.50 H new ATOM 77 N PRO A 6 -9.303 1.107 7.649 1.00 0.20 N ATOM 78 CA PRO A 6 -8.187 1.889 7.163 1.00 0.73 C ATOM 79 C PRO A 6 -7.033 0.970 6.759 1.00 0.36 C ATOM 80 O PRO A 6 -6.472 0.268 7.601 1.00 0.50 O ATOM 81 CB PRO A 6 -7.793 2.821 8.313 1.00 1.48 C ATOM 82 CG PRO A 6 -8.710 2.485 9.497 1.00 1.89 C ATOM 83 CD PRO A 6 -9.673 1.397 9.020 1.00 1.06 C ATOM 0 HA PRO A 6 -8.447 2.465 6.275 1.00 0.73 H new ATOM 0 HB2 PRO A 6 -6.747 2.679 8.583 1.00 1.48 H new ATOM 0 HB3 PRO A 6 -7.908 3.865 8.020 1.00 1.48 H new ATOM 0 HG2 PRO A 6 -8.127 2.138 10.350 1.00 1.89 H new ATOM 0 HG3 PRO A 6 -9.258 3.369 9.824 1.00 1.89 H new ATOM 0 HD2 PRO A 6 -9.593 0.506 9.642 1.00 1.06 H new ATOM 0 HD3 PRO A 6 -10.707 1.737 9.081 1.00 1.06 H new ATOM 91 N PHE A 7 -6.684 0.978 5.468 1.00 0.18 N ATOM 92 CA PHE A 7 -5.616 0.139 4.949 1.00 0.20 C ATOM 93 C PHE A 7 -4.270 0.825 5.160 1.00 0.26 C ATOM 94 O PHE A 7 -3.869 1.665 4.357 1.00 0.34 O ATOM 95 CB PHE A 7 -5.870 -0.134 3.464 1.00 0.49 C ATOM 96 CG PHE A 7 -7.144 -0.913 3.220 1.00 0.64 C ATOM 97 CD1 PHE A 7 -8.362 -0.233 3.045 1.00 0.74 C ATOM 98 CD2 PHE A 7 -7.113 -2.318 3.187 1.00 0.78 C ATOM 99 CE1 PHE A 7 -9.547 -0.960 2.842 1.00 0.92 C ATOM 100 CE2 PHE A 7 -8.298 -3.042 2.979 1.00 0.91 C ATOM 101 CZ PHE A 7 -9.515 -2.363 2.807 1.00 0.96 C ATOM 0 H PHE A 7 -7.134 1.564 4.764 1.00 0.18 H new ATOM 0 HA PHE A 7 -5.596 -0.812 5.481 1.00 0.20 H new ATOM 0 HB2 PHE A 7 -5.921 0.814 2.929 1.00 0.49 H new ATOM 0 HB3 PHE A 7 -5.026 -0.688 3.052 1.00 0.49 H new ATOM 0 HD1 PHE A 7 -8.387 0.847 3.067 1.00 0.74 H new ATOM 0 HD2 PHE A 7 -6.178 -2.841 3.322 1.00 0.78 H new ATOM 0 HE1 PHE A 7 -10.484 -0.439 2.713 1.00 0.92 H new ATOM 0 HE2 PHE A 7 -8.273 -4.121 2.951 1.00 0.91 H new ATOM 0 HZ PHE A 7 -10.426 -2.920 2.648 1.00 0.96 H new ATOM 111 N LEU A 8 -3.578 0.461 6.247 1.00 0.39 N ATOM 112 CA LEU A 8 -2.280 1.034 6.574 1.00 0.45 C ATOM 113 C LEU A 8 -1.176 0.239 5.878 1.00 0.27 C ATOM 114 O LEU A 8 -0.963 -0.934 6.182 1.00 0.50 O ATOM 115 CB LEU A 8 -2.077 1.015 8.097 1.00 0.82 C ATOM 116 CG LEU A 8 -3.211 1.773 8.807 1.00 2.27 C ATOM 117 CD1 LEU A 8 -2.985 1.720 10.320 1.00 2.38 C ATOM 118 CD2 LEU A 8 -3.238 3.235 8.350 1.00 3.34 C ATOM 0 H LEU A 8 -3.905 -0.235 6.917 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.239 2.067 6.227 1.00 0.45 H new ATOM 0 HB2 LEU A 8 -2.044 -0.015 8.451 1.00 0.82 H new ATOM 0 HB3 LEU A 8 -1.118 1.469 8.347 1.00 0.82 H new ATOM 0 HG LEU A 8 -4.163 1.305 8.556 1.00 2.27 H new ATOM 0 HD11 LEU A 8 -3.787 2.257 10.827 1.00 2.38 H new ATOM 0 HD12 LEU A 8 -2.978 0.681 10.651 1.00 2.38 H new ATOM 0 HD13 LEU A 8 -2.029 2.184 10.562 1.00 2.38 H new ATOM 0 HD21 LEU A 8 -4.045 3.761 8.860 1.00 3.34 H new ATOM 0 HD22 LEU A 8 -2.287 3.709 8.591 1.00 3.34 H new ATOM 0 HD23 LEU A 8 -3.401 3.277 7.273 1.00 3.34 H new ATOM 130 N CYS A 9 -0.474 0.882 4.941 1.00 0.03 N ATOM 131 CA CYS A 9 0.610 0.247 4.203 1.00 0.35 C ATOM 132 C CYS A 9 1.764 -0.092 5.139 1.00 0.44 C ATOM 133 O CYS A 9 2.135 0.712 5.985 1.00 0.44 O ATOM 134 CB CYS A 9 1.089 1.195 3.103 1.00 0.54 C ATOM 135 SG CYS A 9 2.649 0.573 2.423 1.00 0.87 S ATOM 0 H CYS A 9 -0.643 1.853 4.677 1.00 0.03 H new ATOM 0 HA CYS A 9 0.247 -0.679 3.757 1.00 0.35 H new ATOM 0 HB2 CYS A 9 0.338 1.268 2.316 1.00 0.54 H new ATOM 0 HB3 CYS A 9 1.228 2.198 3.505 1.00 0.54 H new ATOM 0 HG CYS A 9 3.273 1.538 1.816 1.00 0.87 H new ATOM 140 N THR A 10 2.338 -1.286 4.968 1.00 1.42 N ATOM 141 CA THR A 10 3.476 -1.722 5.755 1.00 1.71 C ATOM 142 C THR A 10 4.766 -1.398 4.994 1.00 1.75 C ATOM 143 O THR A 10 5.344 -2.274 4.350 1.00 1.84 O ATOM 144 CB THR A 10 3.349 -3.228 6.021 1.00 2.27 C ATOM 145 OG1 THR A 10 3.001 -3.898 4.824 1.00 4.27 O ATOM 146 CG2 THR A 10 2.264 -3.473 7.071 1.00 2.53 C ATOM 0 H THR A 10 2.022 -1.970 4.280 1.00 1.42 H new ATOM 0 HA THR A 10 3.504 -1.203 6.713 1.00 1.71 H new ATOM 0 HB THR A 10 4.303 -3.608 6.385 1.00 2.27 H new ATOM 0 HG1 THR A 10 2.923 -4.859 4.998 1.00 4.27 H new ATOM 0 HG21 THR A 10 2.175 -4.543 7.259 1.00 2.53 H new ATOM 0 HG22 THR A 10 2.531 -2.963 7.996 1.00 2.53 H new ATOM 0 HG23 THR A 10 1.312 -3.088 6.707 1.00 2.53 H new ATOM 154 N ALA A 11 5.214 -0.131 5.065 1.00 1.78 N ATOM 155 CA ALA A 11 6.429 0.302 4.398 1.00 1.96 C ATOM 156 C ALA A 11 7.189 1.250 5.329 1.00 1.96 C ATOM 157 O ALA A 11 6.565 2.056 6.021 1.00 2.05 O ATOM 158 CB ALA A 11 6.070 0.994 3.083 1.00 1.91 C ATOM 0 H ALA A 11 4.739 0.607 5.585 1.00 1.78 H new ATOM 0 HA ALA A 11 7.065 -0.553 4.169 1.00 1.96 H new ATOM 0 HB1 ALA A 11 6.982 1.319 2.582 1.00 1.91 H new ATOM 0 HB2 ALA A 11 5.532 0.297 2.440 1.00 1.91 H new ATOM 0 HB3 ALA A 11 5.440 1.860 3.288 1.00 1.91 H new ATOM 164 N PRO A 12 8.531 1.155 5.360 1.00 1.86 N ATOM 165 CA PRO A 12 9.358 1.963 6.235 1.00 1.84 C ATOM 166 C PRO A 12 9.298 3.432 5.839 1.00 1.87 C ATOM 167 O PRO A 12 9.601 3.779 4.697 1.00 3.65 O ATOM 168 CB PRO A 12 10.776 1.418 6.062 1.00 1.79 C ATOM 169 CG PRO A 12 10.753 0.614 4.764 1.00 1.80 C ATOM 170 CD PRO A 12 9.293 0.242 4.532 1.00 1.79 C ATOM 0 HA PRO A 12 9.021 1.909 7.270 1.00 1.84 H new ATOM 0 HB2 PRO A 12 11.503 2.228 6.008 1.00 1.79 H new ATOM 0 HB3 PRO A 12 11.060 0.790 6.907 1.00 1.79 H new ATOM 0 HG2 PRO A 12 11.144 1.201 3.933 1.00 1.80 H new ATOM 0 HG3 PRO A 12 11.376 -0.277 4.845 1.00 1.80 H new ATOM 0 HD2 PRO A 12 9.023 0.345 3.481 1.00 1.79 H new ATOM 0 HD3 PRO A 12 9.102 -0.794 4.810 1.00 1.79 H new ATOM 178 N GLY A 13 8.918 4.297 6.784 1.00 1.79 N ATOM 179 CA GLY A 13 8.878 5.733 6.554 1.00 1.97 C ATOM 180 C GLY A 13 7.676 6.148 5.704 1.00 1.95 C ATOM 181 O GLY A 13 7.102 7.209 5.938 1.00 3.01 O ATOM 0 H GLY A 13 8.632 4.018 7.722 1.00 1.79 H new ATOM 0 HA2 GLY A 13 8.840 6.252 7.512 1.00 1.97 H new ATOM 0 HA3 GLY A 13 9.797 6.046 6.058 1.00 1.97 H new ATOM 185 N CYS A 14 7.292 5.332 4.711 1.00 1.43 N ATOM 186 CA CYS A 14 6.189 5.684 3.828 1.00 1.50 C ATOM 187 C CYS A 14 4.859 5.463 4.545 1.00 1.79 C ATOM 188 O CYS A 14 4.129 6.417 4.784 1.00 3.92 O ATOM 189 CB CYS A 14 6.272 4.859 2.546 1.00 1.26 C ATOM 190 SG CYS A 14 4.840 5.251 1.511 1.00 1.25 S ATOM 0 H CYS A 14 7.729 4.433 4.507 1.00 1.43 H new ATOM 0 HA CYS A 14 6.256 6.738 3.559 1.00 1.50 H new ATOM 0 HB2 CYS A 14 7.196 5.081 2.013 1.00 1.26 H new ATOM 0 HB3 CYS A 14 6.288 3.795 2.782 1.00 1.26 H new ATOM 0 HG CYS A 14 4.215 4.154 1.201 1.00 1.25 H new ATOM 195 N GLY A 15 4.566 4.195 4.883 1.00 0.93 N ATOM 196 CA GLY A 15 3.345 3.801 5.591 1.00 0.94 C ATOM 197 C GLY A 15 2.150 4.707 5.273 1.00 0.64 C ATOM 198 O GLY A 15 1.589 5.323 6.176 1.00 0.73 O ATOM 0 H GLY A 15 5.180 3.410 4.668 1.00 0.93 H new ATOM 0 HA2 GLY A 15 3.095 2.773 5.328 1.00 0.94 H new ATOM 0 HA3 GLY A 15 3.532 3.819 6.665 1.00 0.94 H new ATOM 202 N GLN A 16 1.752 4.781 3.995 1.00 0.38 N ATOM 203 CA GLN A 16 0.609 5.593 3.595 1.00 0.11 C ATOM 204 C GLN A 16 -0.691 4.853 3.917 1.00 0.12 C ATOM 205 O GLN A 16 -0.667 3.675 4.281 1.00 0.20 O ATOM 206 CB GLN A 16 0.703 5.915 2.100 1.00 0.25 C ATOM 207 CG GLN A 16 1.661 7.092 1.892 1.00 0.35 C ATOM 208 CD GLN A 16 1.874 7.379 0.408 1.00 0.65 C ATOM 209 OE1 GLN A 16 1.195 6.814 -0.443 1.00 2.28 O ATOM 210 NE2 GLN A 16 2.825 8.259 0.101 1.00 2.07 N ATOM 0 H GLN A 16 2.207 4.287 3.227 1.00 0.38 H new ATOM 0 HA GLN A 16 0.614 6.531 4.150 1.00 0.11 H new ATOM 0 HB2 GLN A 16 1.057 5.043 1.550 1.00 0.25 H new ATOM 0 HB3 GLN A 16 -0.283 6.161 1.707 1.00 0.25 H new ATOM 0 HG2 GLN A 16 1.262 7.980 2.382 1.00 0.35 H new ATOM 0 HG3 GLN A 16 2.619 6.871 2.363 1.00 0.35 H new ATOM 0 HE21 GLN A 16 3.366 8.705 0.842 1.00 2.07 H new ATOM 0 HE22 GLN A 16 3.013 8.487 -0.875 1.00 2.07 H new ATOM 219 N ARG A 17 -1.823 5.554 3.781 1.00 0.10 N ATOM 220 CA ARG A 17 -3.139 4.997 4.072 1.00 0.13 C ATOM 221 C ARG A 17 -4.047 5.214 2.873 1.00 0.10 C ATOM 222 O ARG A 17 -3.927 6.222 2.178 1.00 0.10 O ATOM 223 CB ARG A 17 -3.705 5.675 5.326 1.00 0.20 C ATOM 224 CG ARG A 17 -5.104 5.124 5.663 1.00 0.61 C ATOM 225 CD ARG A 17 -6.196 6.074 5.145 1.00 1.33 C ATOM 226 NE ARG A 17 -6.130 7.384 5.815 1.00 2.49 N ATOM 227 CZ ARG A 17 -6.617 7.613 7.049 1.00 3.31 C ATOM 228 NH1 ARG A 17 -7.182 6.619 7.748 1.00 3.99 N ATOM 229 NH2 ARG A 17 -6.536 8.839 7.580 1.00 4.37 N ATOM 0 H ARG A 17 -1.847 6.524 3.466 1.00 0.10 H new ATOM 0 HA ARG A 17 -3.068 3.926 4.261 1.00 0.13 H new ATOM 0 HB2 ARG A 17 -3.032 5.511 6.168 1.00 0.20 H new ATOM 0 HB3 ARG A 17 -3.762 6.752 5.168 1.00 0.20 H new ATOM 0 HG2 ARG A 17 -5.230 4.138 5.217 1.00 0.61 H new ATOM 0 HG3 ARG A 17 -5.203 5.001 6.741 1.00 0.61 H new ATOM 0 HD2 ARG A 17 -6.084 6.208 4.069 1.00 1.33 H new ATOM 0 HD3 ARG A 17 -7.177 5.628 5.310 1.00 1.33 H new ATOM 0 HE ARG A 17 -5.692 8.159 5.317 1.00 2.49 H new ATOM 0 HH11 ARG A 17 -7.244 5.684 7.345 1.00 3.99 H new ATOM 0 HH12 ARG A 17 -7.549 6.798 8.683 1.00 3.99 H new ATOM 0 HH21 ARG A 17 -6.106 9.597 7.050 1.00 4.37 H new ATOM 0 HH22 ARG A 17 -6.904 9.015 8.515 1.00 4.37 H new ATOM 243 N PHE A 18 -4.957 4.263 2.634 1.00 0.15 N ATOM 244 CA PHE A 18 -5.880 4.337 1.512 1.00 0.18 C ATOM 245 C PHE A 18 -7.268 3.882 1.946 1.00 0.30 C ATOM 246 O PHE A 18 -7.429 3.285 3.012 1.00 0.36 O ATOM 247 CB PHE A 18 -5.355 3.469 0.367 1.00 0.12 C ATOM 248 CG PHE A 18 -3.938 3.817 -0.037 1.00 0.08 C ATOM 249 CD1 PHE A 18 -2.857 3.322 0.712 1.00 0.21 C ATOM 250 CD2 PHE A 18 -3.700 4.651 -1.143 1.00 0.22 C ATOM 251 CE1 PHE A 18 -1.543 3.655 0.358 1.00 0.32 C ATOM 252 CE2 PHE A 18 -2.382 4.984 -1.499 1.00 0.33 C ATOM 253 CZ PHE A 18 -1.304 4.485 -0.747 1.00 0.35 C ATOM 0 H PHE A 18 -5.069 3.430 3.212 1.00 0.15 H new ATOM 0 HA PHE A 18 -5.955 5.368 1.166 1.00 0.18 H new ATOM 0 HB2 PHE A 18 -5.395 2.421 0.665 1.00 0.12 H new ATOM 0 HB3 PHE A 18 -6.011 3.580 -0.496 1.00 0.12 H new ATOM 0 HD1 PHE A 18 -3.040 2.683 1.563 1.00 0.21 H new ATOM 0 HD2 PHE A 18 -4.529 5.035 -1.719 1.00 0.22 H new ATOM 0 HE1 PHE A 18 -0.714 3.273 0.936 1.00 0.32 H new ATOM 0 HE2 PHE A 18 -2.197 5.623 -2.350 1.00 0.33 H new ATOM 0 HZ PHE A 18 -0.291 4.741 -1.020 1.00 0.35 H new ATOM 263 N THR A 19 -8.269 4.177 1.110 1.00 0.36 N ATOM 264 CA THR A 19 -9.654 3.833 1.390 1.00 0.46 C ATOM 265 C THR A 19 -9.940 2.380 1.013 1.00 0.35 C ATOM 266 O THR A 19 -10.833 1.766 1.591 1.00 0.39 O ATOM 267 CB THR A 19 -10.564 4.778 0.600 1.00 0.58 C ATOM 268 OG1 THR A 19 -10.111 4.858 -0.737 1.00 0.54 O ATOM 269 CG2 THR A 19 -10.536 6.171 1.230 1.00 0.67 C ATOM 0 H THR A 19 -8.135 4.661 0.222 1.00 0.36 H new ATOM 0 HA THR A 19 -9.845 3.942 2.458 1.00 0.46 H new ATOM 0 HB THR A 19 -11.584 4.395 0.619 1.00 0.58 H new ATOM 0 HG1 THR A 19 -10.694 5.461 -1.244 1.00 0.54 H new ATOM 0 HG21 THR A 19 -11.185 6.839 0.664 1.00 0.67 H new ATOM 0 HG22 THR A 19 -10.886 6.111 2.260 1.00 0.67 H new ATOM 0 HG23 THR A 19 -9.517 6.557 1.215 1.00 0.67 H new ATOM 277 N ASN A 20 -9.191 1.834 0.040 1.00 0.22 N ATOM 278 CA ASN A 20 -9.388 0.462 -0.416 1.00 0.11 C ATOM 279 C ASN A 20 -8.060 -0.272 -0.451 1.00 0.14 C ATOM 280 O ASN A 20 -6.994 0.348 -0.412 1.00 0.24 O ATOM 281 CB ASN A 20 -10.004 0.458 -1.819 1.00 0.09 C ATOM 282 CG ASN A 20 -11.169 1.430 -1.927 1.00 0.09 C ATOM 283 OD1 ASN A 20 -12.169 1.291 -1.230 1.00 0.17 O ATOM 284 ND2 ASN A 20 -11.034 2.414 -2.811 1.00 0.05 N ATOM 0 H ASN A 20 -8.442 2.331 -0.443 1.00 0.22 H new ATOM 0 HA ASN A 20 -10.062 -0.041 0.278 1.00 0.11 H new ATOM 0 HB2 ASN A 20 -9.241 0.722 -2.552 1.00 0.09 H new ATOM 0 HB3 ASN A 20 -10.346 -0.548 -2.063 1.00 0.09 H new ATOM 0 HD21 ASN A 20 -11.782 3.096 -2.933 1.00 0.05 H new ATOM 0 HD22 ASN A 20 -10.182 2.487 -3.367 1.00 0.05 H new ATOM 291 N GLU A 21 -8.131 -1.600 -0.544 1.00 0.15 N ATOM 292 CA GLU A 21 -6.949 -2.434 -0.637 1.00 0.18 C ATOM 293 C GLU A 21 -6.368 -2.331 -2.053 1.00 0.09 C ATOM 294 O GLU A 21 -5.198 -2.617 -2.260 1.00 0.11 O ATOM 295 CB GLU A 21 -7.336 -3.886 -0.303 1.00 0.34 C ATOM 296 CG GLU A 21 -6.176 -4.606 0.401 1.00 2.47 C ATOM 297 CD GLU A 21 -5.067 -4.978 -0.578 1.00 3.78 C ATOM 298 OE1 GLU A 21 -5.397 -5.637 -1.589 1.00 3.43 O ATOM 299 OE2 GLU A 21 -3.909 -4.600 -0.295 1.00 5.67 O ATOM 0 H GLU A 21 -9.009 -2.119 -0.556 1.00 0.15 H new ATOM 0 HA GLU A 21 -6.190 -2.102 0.071 1.00 0.18 H new ATOM 0 HB2 GLU A 21 -8.219 -3.895 0.337 1.00 0.34 H new ATOM 0 HB3 GLU A 21 -7.600 -4.417 -1.217 1.00 0.34 H new ATOM 0 HG2 GLU A 21 -5.771 -3.965 1.184 1.00 2.47 H new ATOM 0 HG3 GLU A 21 -6.549 -5.507 0.888 1.00 2.47 H new ATOM 306 N ASP A 22 -7.194 -1.913 -3.026 1.00 0.10 N ATOM 307 CA ASP A 22 -6.762 -1.787 -4.412 1.00 0.09 C ATOM 308 C ASP A 22 -5.571 -0.841 -4.506 1.00 0.09 C ATOM 309 O ASP A 22 -4.552 -1.164 -5.120 1.00 0.09 O ATOM 310 CB ASP A 22 -7.929 -1.250 -5.243 1.00 0.10 C ATOM 311 CG ASP A 22 -7.469 -0.855 -6.643 1.00 2.66 C ATOM 312 OD1 ASP A 22 -7.512 -1.737 -7.525 1.00 2.79 O ATOM 313 OD2 ASP A 22 -7.082 0.327 -6.802 1.00 4.53 O ATOM 0 H ASP A 22 -8.169 -1.657 -2.868 1.00 0.10 H new ATOM 0 HA ASP A 22 -6.456 -2.761 -4.793 1.00 0.09 H new ATOM 0 HB2 ASP A 22 -8.709 -2.008 -5.313 1.00 0.10 H new ATOM 0 HB3 ASP A 22 -8.368 -0.386 -4.744 1.00 0.10 H new ATOM 318 N HIS A 23 -5.709 0.333 -3.900 1.00 0.12 N ATOM 319 CA HIS A 23 -4.676 1.346 -3.942 1.00 0.16 C ATOM 320 C HIS A 23 -3.473 0.884 -3.129 1.00 0.18 C ATOM 321 O HIS A 23 -2.335 1.201 -3.465 1.00 0.22 O ATOM 322 CB HIS A 23 -5.235 2.661 -3.393 1.00 0.18 C ATOM 323 CG HIS A 23 -6.628 2.972 -3.888 1.00 0.18 C ATOM 324 ND1 HIS A 23 -7.129 2.501 -5.101 1.00 0.49 N ATOM 325 CD2 HIS A 23 -7.657 3.703 -3.348 1.00 0.40 C ATOM 326 CE1 HIS A 23 -8.388 2.966 -5.209 1.00 0.39 C ATOM 327 NE2 HIS A 23 -8.774 3.707 -4.170 1.00 0.24 N ATOM 0 H HIS A 23 -6.538 0.603 -3.370 1.00 0.12 H new ATOM 0 HA HIS A 23 -4.353 1.507 -4.971 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -5.246 2.617 -2.304 1.00 0.18 H new ATOM 0 HB3 HIS A 23 -4.567 3.476 -3.672 1.00 0.18 H new ATOM 0 HD1 HIS A 23 -6.637 1.917 -5.777 1.00 0.49 H new ATOM 0 HD2 HIS A 23 -7.603 4.213 -2.398 1.00 0.40 H new ATOM 0 HE1 HIS A 23 -9.024 2.759 -6.056 1.00 0.39 H new ATOM 335 N LEU A 24 -3.726 0.128 -2.059 1.00 0.16 N ATOM 336 CA LEU A 24 -2.665 -0.390 -1.216 1.00 0.19 C ATOM 337 C LEU A 24 -1.870 -1.446 -1.986 1.00 0.18 C ATOM 338 O LEU A 24 -0.661 -1.553 -1.818 1.00 0.24 O ATOM 339 CB LEU A 24 -3.274 -0.995 0.047 1.00 0.21 C ATOM 340 CG LEU A 24 -2.211 -1.078 1.159 1.00 0.26 C ATOM 341 CD1 LEU A 24 -2.274 0.176 2.023 1.00 0.21 C ATOM 342 CD2 LEU A 24 -2.475 -2.310 2.028 1.00 0.31 C ATOM 0 H LEU A 24 -4.665 -0.136 -1.761 1.00 0.16 H new ATOM 0 HA LEU A 24 -1.990 0.417 -0.931 1.00 0.19 H new ATOM 0 HB2 LEU A 24 -4.115 -0.388 0.382 1.00 0.21 H new ATOM 0 HB3 LEU A 24 -3.665 -1.989 -0.169 1.00 0.21 H new ATOM 0 HG LEU A 24 -1.222 -1.156 0.707 1.00 0.26 H new ATOM 0 HD11 LEU A 24 -1.521 0.115 2.809 1.00 0.21 H new ATOM 0 HD12 LEU A 24 -2.083 1.053 1.405 1.00 0.21 H new ATOM 0 HD13 LEU A 24 -3.263 0.258 2.474 1.00 0.21 H new ATOM 0 HD21 LEU A 24 -1.723 -2.368 2.815 1.00 0.31 H new ATOM 0 HD22 LEU A 24 -3.465 -2.233 2.478 1.00 0.31 H new ATOM 0 HD23 LEU A 24 -2.426 -3.208 1.411 1.00 0.31 H new ATOM 354 N ALA A 25 -2.561 -2.224 -2.827 1.00 0.12 N ATOM 355 CA ALA A 25 -1.939 -3.280 -3.605 1.00 0.10 C ATOM 356 C ALA A 25 -0.875 -2.701 -4.531 1.00 0.08 C ATOM 357 O ALA A 25 0.286 -3.084 -4.446 1.00 0.09 O ATOM 358 CB ALA A 25 -3.014 -4.012 -4.411 1.00 0.11 C ATOM 0 H ALA A 25 -3.565 -2.133 -2.981 1.00 0.12 H new ATOM 0 HA ALA A 25 -1.452 -3.987 -2.933 1.00 0.10 H new ATOM 0 HB1 ALA A 25 -2.552 -4.806 -4.997 1.00 0.11 H new ATOM 0 HB2 ALA A 25 -3.748 -4.444 -3.731 1.00 0.11 H new ATOM 0 HB3 ALA A 25 -3.509 -3.308 -5.080 1.00 0.11 H new ATOM 364 N VAL A 26 -1.269 -1.777 -5.418 1.00 0.08 N ATOM 365 CA VAL A 26 -0.334 -1.167 -6.363 1.00 0.12 C ATOM 366 C VAL A 26 0.781 -0.436 -5.609 1.00 0.16 C ATOM 367 O VAL A 26 1.934 -0.439 -6.042 1.00 0.23 O ATOM 368 CB VAL A 26 -1.082 -0.205 -7.306 1.00 0.16 C ATOM 369 CG1 VAL A 26 -2.127 -0.982 -8.112 1.00 0.17 C ATOM 370 CG2 VAL A 26 -1.780 0.905 -6.507 1.00 0.14 C ATOM 0 H VAL A 26 -2.228 -1.439 -5.498 1.00 0.08 H new ATOM 0 HA VAL A 26 0.121 -1.952 -6.967 1.00 0.12 H new ATOM 0 HB VAL A 26 -0.357 0.250 -7.981 1.00 0.16 H new ATOM 0 HG11 VAL A 26 -2.654 -0.299 -8.778 1.00 0.17 H new ATOM 0 HG12 VAL A 26 -1.632 -1.754 -8.702 1.00 0.17 H new ATOM 0 HG13 VAL A 26 -2.840 -1.447 -7.431 1.00 0.17 H new ATOM 0 HG21 VAL A 26 -2.302 1.573 -7.192 1.00 0.14 H new ATOM 0 HG22 VAL A 26 -2.497 0.461 -5.817 1.00 0.14 H new ATOM 0 HG23 VAL A 26 -1.037 1.470 -5.944 1.00 0.14 H new ATOM 380 N HIS A 27 0.429 0.193 -4.485 1.00 0.13 N ATOM 381 CA HIS A 27 1.367 0.946 -3.678 1.00 0.21 C ATOM 382 C HIS A 27 2.435 0.018 -3.099 1.00 0.22 C ATOM 383 O HIS A 27 3.625 0.318 -3.169 1.00 0.28 O ATOM 384 CB HIS A 27 0.573 1.630 -2.571 1.00 0.24 C ATOM 385 CG HIS A 27 1.406 2.487 -1.679 1.00 0.59 C ATOM 386 ND1 HIS A 27 1.980 3.684 -2.086 1.00 0.84 N ATOM 387 CD2 HIS A 27 1.758 2.348 -0.375 1.00 0.82 C ATOM 388 CE1 HIS A 27 2.630 4.180 -1.016 1.00 1.10 C ATOM 389 NE2 HIS A 27 2.531 3.408 0.071 1.00 1.11 N ATOM 0 H HIS A 27 -0.522 0.189 -4.115 1.00 0.13 H new ATOM 0 HA HIS A 27 1.884 1.692 -4.281 1.00 0.21 H new ATOM 0 HB2 HIS A 27 -0.209 2.241 -3.021 1.00 0.24 H new ATOM 0 HB3 HIS A 27 0.076 0.869 -1.969 1.00 0.24 H new ATOM 0 HD1 HIS A 27 1.921 4.105 -3.013 1.00 0.84 H new ATOM 0 HD2 HIS A 27 1.469 1.510 0.242 1.00 0.82 H new ATOM 0 HE1 HIS A 27 3.178 5.111 -1.034 1.00 1.10 H new ATOM 397 N LYS A 28 2.008 -1.105 -2.525 1.00 0.20 N ATOM 398 CA LYS A 28 2.917 -2.068 -1.929 1.00 0.27 C ATOM 399 C LYS A 28 3.712 -2.788 -3.010 1.00 0.18 C ATOM 400 O LYS A 28 4.893 -3.061 -2.830 1.00 0.23 O ATOM 401 CB LYS A 28 2.113 -3.080 -1.112 1.00 0.33 C ATOM 402 CG LYS A 28 1.614 -2.425 0.180 1.00 2.41 C ATOM 403 CD LYS A 28 2.165 -3.178 1.391 1.00 1.81 C ATOM 404 CE LYS A 28 3.684 -2.967 1.508 1.00 1.87 C ATOM 405 NZ LYS A 28 4.314 -4.063 2.266 1.00 2.27 N ATOM 0 H LYS A 28 1.024 -1.368 -2.463 1.00 0.20 H new ATOM 0 HA LYS A 28 3.617 -1.544 -1.278 1.00 0.27 H new ATOM 0 HB2 LYS A 28 1.268 -3.443 -1.696 1.00 0.33 H new ATOM 0 HB3 LYS A 28 2.733 -3.945 -0.876 1.00 0.33 H new ATOM 0 HG2 LYS A 28 1.929 -1.382 0.215 1.00 2.41 H new ATOM 0 HG3 LYS A 28 0.524 -2.429 0.203 1.00 2.41 H new ATOM 0 HD2 LYS A 28 1.672 -2.830 2.299 1.00 1.81 H new ATOM 0 HD3 LYS A 28 1.945 -4.241 1.297 1.00 1.81 H new ATOM 0 HE2 LYS A 28 4.124 -2.909 0.513 1.00 1.87 H new ATOM 0 HE3 LYS A 28 3.886 -2.016 2.002 1.00 1.87 H new ATOM 0 HZ1 LYS A 28 5.327 -3.863 2.389 1.00 2.27 H new ATOM 0 HZ2 LYS A 28 3.862 -4.145 3.199 1.00 2.27 H new ATOM 0 HZ3 LYS A 28 4.198 -4.956 1.746 1.00 2.27 H new ATOM 419 N HIS A 29 3.055 -3.100 -4.128 1.00 0.09 N ATOM 420 CA HIS A 29 3.676 -3.821 -5.223 1.00 0.21 C ATOM 421 C HIS A 29 4.973 -3.141 -5.660 1.00 0.31 C ATOM 422 O HIS A 29 5.986 -3.810 -5.824 1.00 0.51 O ATOM 423 CB HIS A 29 2.690 -3.913 -6.389 1.00 0.23 C ATOM 424 CG HIS A 29 3.245 -4.677 -7.560 1.00 0.17 C ATOM 425 ND1 HIS A 29 3.694 -5.988 -7.457 1.00 1.25 N ATOM 426 CD2 HIS A 29 3.435 -4.340 -8.874 1.00 1.39 C ATOM 427 CE1 HIS A 29 4.117 -6.351 -8.685 1.00 0.67 C ATOM 428 NE2 HIS A 29 3.989 -5.387 -9.598 1.00 1.05 N ATOM 0 H HIS A 29 2.078 -2.857 -4.293 1.00 0.09 H new ATOM 0 HA HIS A 29 3.931 -4.826 -4.889 1.00 0.21 H new ATOM 0 HB2 HIS A 29 1.774 -4.395 -6.047 1.00 0.23 H new ATOM 0 HB3 HIS A 29 2.420 -2.907 -6.712 1.00 0.23 H new ATOM 0 HD1 HIS A 29 3.702 -6.564 -6.615 1.00 1.25 H new ATOM 0 HD2 HIS A 29 3.184 -3.378 -9.295 1.00 1.39 H new ATOM 0 HE1 HIS A 29 4.520 -7.328 -8.908 1.00 0.67 H new ATOM 436 N LYS A 30 4.947 -1.816 -5.855 1.00 0.43 N ATOM 437 CA LYS A 30 6.135 -1.096 -6.307 1.00 0.73 C ATOM 438 C LYS A 30 7.193 -1.020 -5.199 1.00 0.42 C ATOM 439 O LYS A 30 8.385 -1.062 -5.490 1.00 0.38 O ATOM 440 CB LYS A 30 5.755 0.302 -6.818 1.00 1.26 C ATOM 441 CG LYS A 30 5.037 1.116 -5.732 1.00 1.65 C ATOM 442 CD LYS A 30 4.783 2.546 -6.227 1.00 1.26 C ATOM 443 CE LYS A 30 3.686 2.547 -7.299 1.00 3.47 C ATOM 444 NZ LYS A 30 3.324 3.924 -7.685 1.00 3.43 N ATOM 0 H LYS A 30 4.125 -1.231 -5.708 1.00 0.43 H new ATOM 0 HA LYS A 30 6.575 -1.650 -7.136 1.00 0.73 H new ATOM 0 HB2 LYS A 30 6.653 0.831 -7.138 1.00 1.26 H new ATOM 0 HB3 LYS A 30 5.110 0.209 -7.692 1.00 1.26 H new ATOM 0 HG2 LYS A 30 4.092 0.639 -5.474 1.00 1.65 H new ATOM 0 HG3 LYS A 30 5.641 1.139 -4.825 1.00 1.65 H new ATOM 0 HD2 LYS A 30 4.486 3.181 -5.392 1.00 1.26 H new ATOM 0 HD3 LYS A 30 5.702 2.966 -6.636 1.00 1.26 H new ATOM 0 HE2 LYS A 30 4.029 1.998 -8.176 1.00 3.47 H new ATOM 0 HE3 LYS A 30 2.805 2.028 -6.923 1.00 3.47 H new ATOM 0 HZ1 LYS A 30 2.580 3.897 -8.411 1.00 3.43 H new ATOM 0 HZ2 LYS A 30 2.975 4.438 -6.851 1.00 3.43 H new ATOM 0 HZ3 LYS A 30 4.161 4.409 -8.065 1.00 3.43 H new ATOM 458 N HIS A 31 6.764 -0.912 -3.933 1.00 0.36 N ATOM 459 CA HIS A 31 7.699 -0.843 -2.814 1.00 0.47 C ATOM 460 C HIS A 31 8.467 -2.151 -2.709 1.00 0.42 C ATOM 461 O HIS A 31 9.695 -2.155 -2.632 1.00 0.47 O ATOM 462 CB HIS A 31 6.933 -0.591 -1.512 1.00 0.87 C ATOM 463 CG HIS A 31 6.397 0.806 -1.403 1.00 1.20 C ATOM 464 ND1 HIS A 31 7.129 1.924 -1.787 1.00 1.64 N ATOM 465 CD2 HIS A 31 5.206 1.303 -0.944 1.00 1.26 C ATOM 466 CE1 HIS A 31 6.354 2.996 -1.544 1.00 1.94 C ATOM 467 NE2 HIS A 31 5.167 2.685 -1.026 1.00 1.71 N ATOM 0 H HIS A 31 5.781 -0.871 -3.665 1.00 0.36 H new ATOM 0 HA HIS A 31 8.399 -0.025 -2.982 1.00 0.47 H new ATOM 0 HB2 HIS A 31 6.106 -1.297 -1.442 1.00 0.87 H new ATOM 0 HB3 HIS A 31 7.592 -0.787 -0.666 1.00 0.87 H new ATOM 0 HD1 HIS A 31 8.071 1.930 -2.177 1.00 1.64 H new ATOM 0 HD2 HIS A 31 4.399 0.694 -0.566 1.00 1.26 H new ATOM 0 HE1 HIS A 31 6.664 4.010 -1.749 1.00 1.94 H new ATOM 475 N GLU A 32 7.730 -3.257 -2.696 1.00 0.64 N ATOM 476 CA GLU A 32 8.311 -4.581 -2.565 1.00 1.11 C ATOM 477 C GLU A 32 9.120 -4.920 -3.815 1.00 1.06 C ATOM 478 O GLU A 32 10.290 -5.289 -3.714 1.00 1.11 O ATOM 479 CB GLU A 32 7.187 -5.594 -2.327 1.00 1.74 C ATOM 480 CG GLU A 32 6.565 -5.346 -0.942 1.00 2.55 C ATOM 481 CD GLU A 32 5.284 -6.149 -0.745 1.00 1.43 C ATOM 482 OE1 GLU A 32 5.036 -7.048 -1.576 1.00 0.40 O ATOM 483 OE2 GLU A 32 4.574 -5.843 0.242 1.00 2.68 O ATOM 0 H GLU A 32 6.713 -3.257 -2.776 1.00 0.64 H new ATOM 0 HA GLU A 32 8.993 -4.613 -1.715 1.00 1.11 H new ATOM 0 HB2 GLU A 32 6.427 -5.500 -3.102 1.00 1.74 H new ATOM 0 HB3 GLU A 32 7.578 -6.610 -2.386 1.00 1.74 H new ATOM 0 HG2 GLU A 32 7.284 -5.613 -0.168 1.00 2.55 H new ATOM 0 HG3 GLU A 32 6.350 -4.284 -0.825 1.00 2.55 H new ATOM 490 N MET A 33 8.504 -4.787 -4.994 1.00 1.32 N ATOM 491 CA MET A 33 9.180 -5.070 -6.251 1.00 1.83 C ATOM 492 C MET A 33 9.949 -3.831 -6.701 1.00 1.67 C ATOM 493 O MET A 33 9.675 -3.275 -7.764 1.00 2.33 O ATOM 494 CB MET A 33 8.161 -5.498 -7.316 1.00 2.68 C ATOM 495 CG MET A 33 7.304 -6.653 -6.794 1.00 3.14 C ATOM 496 SD MET A 33 8.252 -8.103 -6.263 1.00 5.82 S ATOM 497 CE MET A 33 6.891 -9.120 -5.640 1.00 8.18 C ATOM 0 H MET A 33 7.536 -4.484 -5.097 1.00 1.32 H new ATOM 0 HA MET A 33 9.884 -5.890 -6.110 1.00 1.83 H new ATOM 0 HB2 MET A 33 7.524 -4.654 -7.580 1.00 2.68 H new ATOM 0 HB3 MET A 33 8.680 -5.803 -8.225 1.00 2.68 H new ATOM 0 HG2 MET A 33 6.707 -6.297 -5.955 1.00 3.14 H new ATOM 0 HG3 MET A 33 6.607 -6.955 -7.576 1.00 3.14 H new ATOM 0 HE1 MET A 33 7.285 -10.065 -5.266 1.00 8.18 H new ATOM 0 HE2 MET A 33 6.384 -8.593 -4.832 1.00 8.18 H new ATOM 0 HE3 MET A 33 6.184 -9.315 -6.446 1.00 8.18 H new ATOM 507 N THR A 34 10.921 -3.408 -5.888 1.00 1.08 N ATOM 508 CA THR A 34 11.751 -2.253 -6.206 1.00 1.52 C ATOM 509 C THR A 34 12.551 -2.519 -7.491 1.00 2.03 C ATOM 510 O THR A 34 13.058 -1.587 -8.111 1.00 2.48 O ATOM 511 CB THR A 34 12.679 -1.953 -5.018 1.00 1.33 C ATOM 512 OG1 THR A 34 13.368 -0.744 -5.250 1.00 2.12 O ATOM 513 CG2 THR A 34 13.694 -3.088 -4.828 1.00 0.76 C ATOM 0 H THR A 34 11.150 -3.855 -5.000 1.00 1.08 H new ATOM 0 HA THR A 34 11.122 -1.380 -6.382 1.00 1.52 H new ATOM 0 HB THR A 34 12.073 -1.867 -4.116 1.00 1.33 H new ATOM 0 HG1 THR A 34 13.522 -0.635 -6.212 1.00 2.12 H new ATOM 0 HG21 THR A 34 14.343 -2.858 -3.983 1.00 0.76 H new ATOM 0 HG22 THR A 34 13.165 -4.021 -4.636 1.00 0.76 H new ATOM 0 HG23 THR A 34 14.297 -3.192 -5.730 1.00 0.76 H new ATOM 521 N LEU A 35 12.655 -3.799 -7.888 1.00 2.13 N ATOM 522 CA LEU A 35 13.377 -4.188 -9.091 1.00 2.74 C ATOM 523 C LEU A 35 12.606 -3.770 -10.351 1.00 3.31 C ATOM 524 O LEU A 35 13.153 -3.826 -11.451 1.00 4.44 O ATOM 525 CB LEU A 35 13.607 -5.707 -9.071 1.00 2.83 C ATOM 526 CG LEU A 35 12.262 -6.459 -9.092 1.00 5.19 C ATOM 527 CD1 LEU A 35 12.058 -7.121 -10.459 1.00 7.02 C ATOM 528 CD2 LEU A 35 12.259 -7.536 -8.003 1.00 5.82 C ATOM 0 H LEU A 35 12.241 -4.581 -7.381 1.00 2.13 H new ATOM 0 HA LEU A 35 14.340 -3.678 -9.112 1.00 2.74 H new ATOM 0 HB2 LEU A 35 14.208 -6.001 -9.932 1.00 2.83 H new ATOM 0 HB3 LEU A 35 14.171 -5.983 -8.180 1.00 2.83 H new ATOM 0 HG LEU A 35 11.454 -5.750 -8.909 1.00 5.19 H new ATOM 0 HD11 LEU A 35 11.106 -7.651 -10.468 1.00 7.02 H new ATOM 0 HD12 LEU A 35 12.055 -6.357 -11.236 1.00 7.02 H new ATOM 0 HD13 LEU A 35 12.868 -7.826 -10.646 1.00 7.02 H new ATOM 0 HD21 LEU A 35 11.307 -8.067 -8.019 1.00 5.82 H new ATOM 0 HD22 LEU A 35 13.071 -8.240 -8.186 1.00 5.82 H new ATOM 0 HD23 LEU A 35 12.397 -7.068 -7.028 1.00 5.82 H new ATOM 540 N LYS A 36 11.339 -3.354 -10.194 1.00 2.57 N ATOM 541 CA LYS A 36 10.519 -2.933 -11.319 1.00 2.96 C ATOM 542 C LYS A 36 11.206 -1.778 -12.053 1.00 3.48 C ATOM 543 O LYS A 36 11.780 -0.894 -11.420 1.00 2.62 O ATOM 544 CB LYS A 36 9.136 -2.520 -10.803 1.00 3.11 C ATOM 545 CG LYS A 36 8.167 -2.355 -11.980 1.00 5.13 C ATOM 546 CD LYS A 36 6.822 -1.799 -11.486 1.00 6.92 C ATOM 547 CE LYS A 36 6.155 -2.763 -10.494 1.00 9.34 C ATOM 548 NZ LYS A 36 6.039 -4.123 -11.052 1.00 9.97 N ATOM 0 H LYS A 36 10.867 -3.304 -9.291 1.00 2.57 H new ATOM 0 HA LYS A 36 10.396 -3.754 -12.025 1.00 2.96 H new ATOM 0 HB2 LYS A 36 8.757 -3.272 -10.111 1.00 3.11 H new ATOM 0 HB3 LYS A 36 9.210 -1.585 -10.248 1.00 3.11 H new ATOM 0 HG2 LYS A 36 8.596 -1.682 -12.722 1.00 5.13 H new ATOM 0 HG3 LYS A 36 8.013 -3.316 -12.471 1.00 5.13 H new ATOM 0 HD2 LYS A 36 6.978 -0.832 -11.008 1.00 6.92 H new ATOM 0 HD3 LYS A 36 6.160 -1.632 -12.336 1.00 6.92 H new ATOM 0 HE2 LYS A 36 6.735 -2.796 -9.572 1.00 9.34 H new ATOM 0 HE3 LYS A 36 5.164 -2.390 -10.234 1.00 9.34 H new ATOM 0 HZ1 LYS A 36 5.141 -4.549 -10.745 1.00 9.97 H new ATOM 0 HZ2 LYS A 36 6.062 -4.075 -12.091 1.00 9.97 H new ATOM 0 HZ3 LYS A 36 6.832 -4.705 -10.715 1.00 9.97 H new ATOM 562 N PHE A 37 11.146 -1.801 -13.393 1.00 5.63 N ATOM 563 CA PHE A 37 11.777 -0.786 -14.233 1.00 6.69 C ATOM 564 C PHE A 37 13.291 -0.802 -14.009 1.00 6.97 C ATOM 565 O PHE A 37 13.903 0.244 -13.796 1.00 7.59 O ATOM 566 CB PHE A 37 11.188 0.603 -13.937 1.00 5.91 C ATOM 567 CG PHE A 37 9.671 0.642 -13.954 1.00 7.99 C ATOM 568 CD1 PHE A 37 8.964 0.169 -15.075 1.00 10.61 C ATOM 569 CD2 PHE A 37 8.967 1.160 -12.850 1.00 7.68 C ATOM 570 CE1 PHE A 37 7.560 0.211 -15.091 1.00 12.64 C ATOM 571 CE2 PHE A 37 7.562 1.203 -12.868 1.00 9.92 C ATOM 572 CZ PHE A 37 6.858 0.727 -13.988 1.00 12.26 C ATOM 0 H PHE A 37 10.658 -2.526 -13.919 1.00 5.63 H new ATOM 0 HA PHE A 37 11.577 -1.013 -15.280 1.00 6.69 H new ATOM 0 HB2 PHE A 37 11.540 0.936 -12.960 1.00 5.91 H new ATOM 0 HB3 PHE A 37 11.569 1.313 -14.672 1.00 5.91 H new ATOM 0 HD1 PHE A 37 9.501 -0.227 -15.924 1.00 10.61 H new ATOM 0 HD2 PHE A 37 9.507 1.525 -11.989 1.00 7.68 H new ATOM 0 HE1 PHE A 37 7.019 -0.154 -15.952 1.00 12.64 H new ATOM 0 HE2 PHE A 37 7.023 1.602 -12.021 1.00 9.92 H new ATOM 0 HZ PHE A 37 5.779 0.758 -14.001 1.00 12.26 H new ATOM 582 N GLY A 38 13.888 -1.997 -14.062 1.00 7.42 N ATOM 583 CA GLY A 38 15.317 -2.163 -13.871 1.00 9.09 C ATOM 584 C GLY A 38 15.708 -3.616 -14.129 1.00 11.17 C ATOM 585 O GLY A 38 16.904 -3.922 -13.932 1.00 11.54 O ATOM 586 OXT GLY A 38 14.845 -4.347 -14.671 1.00 12.62 O ATOM 0 H GLY A 38 13.389 -2.869 -14.238 1.00 7.42 H new ATOM 0 HA2 GLY A 38 15.862 -1.505 -14.547 1.00 9.09 H new ATOM 0 HA3 GLY A 38 15.593 -1.877 -12.856 1.00 9.09 H new TER 590 GLY A 38