USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 THR OG1 : rot 180:sc= 0.0183 USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 22 ASN : amide:sc= -0.38 K(o=1.6,f=-7.6!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= 0.872 USER MOD Set 2.3: A 27 THR OG1 : rot 97:sc= 1.07 USER MOD Single : A 1 SER N :NH3+ -138:sc= 0.343 (180deg=0.0142) USER MOD Single : A 1 SER OG : rot 104:sc= 0.718 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -80:sc= -1.18! USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.258 K(o=-0.26,f=-1.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0395 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 116:sc= 0.00421 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -1.49 K(o=-1.5,f=-2.6!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.59 F(o=-2.2!,f=-1.6) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 41:sc= 0.00731 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.829 13.211 -3.378 1.00 5.36 N ATOM 2 CA SER A 1 9.656 13.429 -1.918 1.00 4.79 C ATOM 3 C SER A 1 9.244 12.141 -1.214 1.00 4.03 C ATOM 4 O SER A 1 9.859 11.739 -0.226 1.00 4.41 O ATOM 5 CB SER A 1 8.591 14.509 -1.711 1.00 5.41 C ATOM 6 OG SER A 1 7.629 14.486 -2.752 1.00 5.97 O ATOM 0 H1 SER A 1 10.679 13.713 -3.706 1.00 5.36 H new ATOM 0 H2 SER A 1 9.933 12.194 -3.567 1.00 5.36 H new ATOM 0 H3 SER A 1 8.996 13.574 -3.884 1.00 5.36 H new ATOM 0 HA SER A 1 10.605 13.749 -1.488 1.00 4.79 H new ATOM 0 HB2 SER A 1 8.096 14.357 -0.752 1.00 5.41 H new ATOM 0 HB3 SER A 1 9.066 15.489 -1.673 1.00 5.41 H new ATOM 0 HG SER A 1 6.804 14.069 -2.426 1.00 5.97 H new ATOM 14 N MET A 2 8.205 11.495 -1.734 1.00 3.36 N ATOM 15 CA MET A 2 7.712 10.249 -1.157 1.00 2.96 C ATOM 16 C MET A 2 7.787 9.114 -2.174 1.00 1.79 C ATOM 17 O MET A 2 7.491 9.305 -3.354 1.00 1.91 O ATOM 18 CB MET A 2 6.270 10.420 -0.672 1.00 3.67 C ATOM 19 CG MET A 2 5.433 11.331 -1.554 1.00 4.65 C ATOM 20 SD MET A 2 5.281 12.998 -0.884 1.00 5.71 S ATOM 21 CE MET A 2 3.839 13.588 -1.768 1.00 6.63 C ATOM 0 H MET A 2 7.688 11.814 -2.554 1.00 3.36 H new ATOM 0 HA MET A 2 8.345 9.996 -0.307 1.00 2.96 H new ATOM 0 HB2 MET A 2 5.794 9.441 -0.622 1.00 3.67 H new ATOM 0 HB3 MET A 2 6.282 10.821 0.341 1.00 3.67 H new ATOM 0 HG2 MET A 2 5.881 11.382 -2.546 1.00 4.65 H new ATOM 0 HG3 MET A 2 4.439 10.900 -1.675 1.00 4.65 H new ATOM 0 HE1 MET A 2 3.617 14.610 -1.461 1.00 6.63 H new ATOM 0 HE2 MET A 2 4.035 13.565 -2.840 1.00 6.63 H new ATOM 0 HE3 MET A 2 2.986 12.948 -1.541 1.00 6.63 H new ATOM 31 N GLY A 3 8.185 7.934 -1.708 1.00 1.28 N ATOM 32 CA GLY A 3 8.296 6.787 -2.591 1.00 0.21 C ATOM 33 C GLY A 3 8.166 5.467 -1.854 1.00 0.18 C ATOM 34 O GLY A 3 9.030 5.108 -1.054 1.00 0.21 O ATOM 0 H GLY A 3 8.432 7.752 -0.735 1.00 1.28 H new ATOM 0 HA2 GLY A 3 7.524 6.848 -3.358 1.00 0.21 H new ATOM 0 HA3 GLY A 3 9.258 6.819 -3.103 1.00 0.21 H new ATOM 38 N LEU A 4 7.084 4.743 -2.127 1.00 0.16 N ATOM 39 CA LEU A 4 6.844 3.450 -1.496 1.00 0.14 C ATOM 40 C LEU A 4 7.924 2.444 -1.889 1.00 0.14 C ATOM 41 O LEU A 4 8.501 2.538 -2.974 1.00 0.17 O ATOM 42 CB LEU A 4 5.468 2.916 -1.899 1.00 0.17 C ATOM 43 CG LEU A 4 4.377 3.978 -2.072 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.486 3.637 -3.258 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.548 4.102 -0.805 1.00 0.23 C ATOM 0 H LEU A 4 6.358 5.031 -2.783 1.00 0.16 H new ATOM 0 HA LEU A 4 6.875 3.587 -0.415 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.570 2.368 -2.836 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.139 2.201 -1.145 1.00 0.17 H new ATOM 0 HG LEU A 4 4.858 4.937 -2.265 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.717 4.401 -3.367 1.00 0.28 H new ATOM 0 HD12 LEU A 4 4.088 3.597 -4.166 1.00 0.28 H new ATOM 0 HD13 LEU A 4 3.014 2.668 -3.092 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.778 4.861 -0.947 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.077 3.144 -0.583 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.193 4.390 0.025 1.00 0.23 H new ATOM 57 N PRO A 5 8.211 1.461 -1.011 1.00 0.15 N ATOM 58 CA PRO A 5 9.226 0.435 -1.274 1.00 0.19 C ATOM 59 C PRO A 5 9.026 -0.249 -2.627 1.00 0.18 C ATOM 60 O PRO A 5 7.957 -0.144 -3.228 1.00 0.16 O ATOM 61 CB PRO A 5 9.022 -0.569 -0.137 1.00 0.22 C ATOM 62 CG PRO A 5 8.409 0.220 0.966 1.00 0.21 C ATOM 63 CD PRO A 5 7.571 1.279 0.307 1.00 0.16 C ATOM 0 HA PRO A 5 10.229 0.859 -1.313 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.372 -1.388 -0.445 1.00 0.22 H new ATOM 0 HB3 PRO A 5 9.968 -1.012 0.173 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.799 -0.416 1.607 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.176 0.668 1.598 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.532 0.964 0.208 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.570 2.205 0.883 1.00 0.16 H new ATOM 71 N PRO A 6 10.052 -0.972 -3.122 1.00 0.24 N ATOM 72 CA PRO A 6 9.973 -1.679 -4.406 1.00 0.27 C ATOM 73 C PRO A 6 8.800 -2.654 -4.459 1.00 0.25 C ATOM 74 O PRO A 6 8.408 -3.110 -5.533 1.00 0.41 O ATOM 75 CB PRO A 6 11.307 -2.435 -4.495 1.00 0.38 C ATOM 76 CG PRO A 6 11.859 -2.428 -3.109 1.00 0.38 C ATOM 77 CD PRO A 6 11.361 -1.162 -2.478 1.00 0.29 C ATOM 0 HA PRO A 6 9.810 -0.990 -5.235 1.00 0.27 H new ATOM 0 HB2 PRO A 6 11.158 -3.454 -4.854 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.989 -1.948 -5.192 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.524 -3.302 -2.550 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.949 -2.456 -3.122 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.270 -1.258 -1.396 1.00 0.29 H new ATOM 0 HD3 PRO A 6 12.031 -0.324 -2.668 1.00 0.29 H new ATOM 85 N GLY A 7 8.239 -2.963 -3.292 1.00 0.31 N ATOM 86 CA GLY A 7 7.110 -3.871 -3.225 1.00 0.29 C ATOM 87 C GLY A 7 5.951 -3.293 -2.437 1.00 0.44 C ATOM 88 O GLY A 7 5.470 -3.910 -1.489 1.00 1.03 O ATOM 0 H GLY A 7 8.548 -2.599 -2.391 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.777 -4.108 -4.235 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.427 -4.808 -2.766 1.00 0.29 H new ATOM 92 N TRP A 8 5.511 -2.100 -2.824 1.00 0.14 N ATOM 93 CA TRP A 8 4.403 -1.432 -2.150 1.00 0.09 C ATOM 94 C TRP A 8 3.716 -0.444 -3.088 1.00 0.10 C ATOM 95 O TRP A 8 4.223 0.649 -3.330 1.00 0.18 O ATOM 96 CB TRP A 8 4.902 -0.702 -0.895 1.00 0.13 C ATOM 97 CG TRP A 8 4.886 -1.552 0.335 1.00 0.11 C ATOM 98 CD1 TRP A 8 5.967 -2.039 1.007 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.731 -2.008 1.047 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.559 -2.768 2.094 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.189 -2.761 2.145 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.355 -1.840 0.873 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.317 -3.359 3.053 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.491 -2.434 1.774 1.00 0.19 C ATOM 105 CH2 TRP A 8 1.976 -3.186 2.852 1.00 0.16 C ATOM 0 H TRP A 8 5.906 -1.574 -3.604 1.00 0.14 H new ATOM 0 HA TRP A 8 3.679 -2.191 -1.854 1.00 0.09 H new ATOM 0 HB2 TRP A 8 5.918 -0.349 -1.070 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.283 0.179 -0.726 1.00 0.13 H new ATOM 0 HD1 TRP A 8 6.996 -1.874 0.724 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.175 -3.239 2.757 1.00 0.11 H new ATOM 0 HE3 TRP A 8 1.973 -1.256 0.049 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.688 -3.938 3.886 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.425 -2.316 1.645 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.276 -3.638 3.539 1.00 0.16 H new ATOM 116 N ASP A 9 2.567 -0.842 -3.625 1.00 0.15 N ATOM 117 CA ASP A 9 1.807 0.018 -4.525 1.00 0.16 C ATOM 118 C ASP A 9 0.661 0.689 -3.778 1.00 0.13 C ATOM 119 O ASP A 9 0.302 0.269 -2.678 1.00 0.19 O ATOM 120 CB ASP A 9 1.263 -0.788 -5.706 1.00 0.18 C ATOM 121 CG ASP A 9 0.121 -1.701 -5.309 1.00 1.44 C ATOM 122 OD1 ASP A 9 0.188 -2.293 -4.212 1.00 2.10 O ATOM 123 OD2 ASP A 9 -0.843 -1.824 -6.096 1.00 1.90 O ATOM 0 H ASP A 9 2.142 -1.753 -3.453 1.00 0.15 H new ATOM 0 HA ASP A 9 2.476 0.789 -4.907 1.00 0.16 H new ATOM 0 HB2 ASP A 9 0.923 -0.103 -6.483 1.00 0.18 H new ATOM 0 HB3 ASP A 9 2.068 -1.384 -6.136 1.00 0.18 H new ATOM 128 N GLU A 10 0.091 1.731 -4.374 1.00 0.16 N ATOM 129 CA GLU A 10 -0.998 2.463 -3.740 1.00 0.14 C ATOM 130 C GLU A 10 -2.172 2.673 -4.694 1.00 0.13 C ATOM 131 O GLU A 10 -1.983 2.981 -5.871 1.00 0.19 O ATOM 132 CB GLU A 10 -0.492 3.813 -3.227 1.00 0.21 C ATOM 133 CG GLU A 10 -0.171 4.812 -4.328 1.00 0.63 C ATOM 134 CD GLU A 10 0.023 6.220 -3.801 1.00 1.07 C ATOM 135 OE1 GLU A 10 0.960 6.430 -3.001 1.00 1.87 O ATOM 136 OE2 GLU A 10 -0.760 7.111 -4.188 1.00 1.53 O ATOM 0 H GLU A 10 0.364 2.086 -5.291 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.356 1.865 -2.902 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.245 4.245 -2.567 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.403 3.650 -2.626 1.00 0.21 H new ATOM 0 HG2 GLU A 10 0.733 4.495 -4.848 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -0.978 4.811 -5.061 1.00 0.63 H new ATOM 143 N TYR A 11 -3.384 2.518 -4.165 1.00 0.15 N ATOM 144 CA TYR A 11 -4.606 2.705 -4.943 1.00 0.23 C ATOM 145 C TYR A 11 -5.822 2.700 -4.026 1.00 0.22 C ATOM 146 O TYR A 11 -5.762 2.189 -2.911 1.00 0.22 O ATOM 147 CB TYR A 11 -4.748 1.606 -6.001 1.00 0.32 C ATOM 148 CG TYR A 11 -4.375 2.049 -7.400 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.004 3.135 -7.993 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.392 1.383 -8.124 1.00 0.53 C ATOM 151 CE1 TYR A 11 -4.670 3.544 -9.270 1.00 0.77 C ATOM 152 CE2 TYR A 11 -3.051 1.787 -9.401 1.00 0.69 C ATOM 153 CZ TYR A 11 -3.684 2.857 -9.971 1.00 0.79 C ATOM 154 OH TYR A 11 -3.355 3.273 -11.241 1.00 0.97 O ATOM 0 H TYR A 11 -3.546 2.261 -3.191 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.544 3.669 -5.448 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -4.121 0.761 -5.719 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.778 1.251 -6.006 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -5.767 3.669 -7.447 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.887 0.537 -7.682 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.170 4.389 -9.720 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.285 1.258 -9.949 1.00 0.69 H new ATOM 0 HH TYR A 11 -2.650 2.696 -11.602 1.00 0.97 H new ATOM 164 N LYS A 12 -6.922 3.280 -4.493 1.00 0.25 N ATOM 165 CA LYS A 12 -8.147 3.333 -3.704 1.00 0.28 C ATOM 166 C LYS A 12 -9.040 2.134 -4.005 1.00 0.35 C ATOM 167 O LYS A 12 -9.323 1.835 -5.165 1.00 0.43 O ATOM 168 CB LYS A 12 -8.907 4.629 -3.984 1.00 0.35 C ATOM 169 CG LYS A 12 -8.577 5.757 -3.021 1.00 0.42 C ATOM 170 CD LYS A 12 -9.369 7.015 -3.343 1.00 0.43 C ATOM 171 CE LYS A 12 -8.809 7.734 -4.560 1.00 0.48 C ATOM 172 NZ LYS A 12 -9.835 7.908 -5.625 1.00 1.44 N ATOM 0 H LYS A 12 -6.991 3.719 -5.411 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.870 3.304 -2.650 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.686 4.956 -5.000 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -9.977 4.428 -3.939 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.794 5.441 -2.001 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.510 5.976 -3.067 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.412 6.753 -3.523 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.352 7.686 -2.484 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -8.428 8.710 -4.261 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -7.965 7.170 -4.958 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -9.412 8.402 -6.437 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -10.181 6.976 -5.929 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -10.629 8.468 -5.254 1.00 1.44 H new ATOM 186 N THR A 13 -9.483 1.453 -2.953 1.00 0.34 N ATOM 187 CA THR A 13 -10.347 0.287 -3.107 1.00 0.43 C ATOM 188 C THR A 13 -11.791 0.703 -3.373 1.00 0.51 C ATOM 189 O THR A 13 -12.056 1.842 -3.761 1.00 0.83 O ATOM 190 CB THR A 13 -10.302 -0.614 -1.859 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.250 -0.188 -0.984 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.090 -2.069 -2.246 1.00 0.65 C ATOM 0 H THR A 13 -9.259 1.688 -1.986 1.00 0.34 H new ATOM 0 HA THR A 13 -9.972 -0.274 -3.963 1.00 0.43 H new ATOM 0 HB THR A 13 -11.259 -0.529 -1.344 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.392 -0.528 -1.314 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.062 -2.684 -1.347 1.00 0.65 H new ATOM 0 HG22 THR A 13 -10.909 -2.398 -2.886 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.147 -2.169 -2.783 1.00 0.65 H new ATOM 200 N HIS A 14 -12.722 -0.225 -3.165 1.00 0.48 N ATOM 201 CA HIS A 14 -14.138 0.050 -3.381 1.00 0.51 C ATOM 202 C HIS A 14 -14.632 1.135 -2.431 1.00 0.53 C ATOM 203 O HIS A 14 -15.446 1.980 -2.807 1.00 0.63 O ATOM 204 CB HIS A 14 -14.964 -1.223 -3.190 1.00 0.58 C ATOM 205 CG HIS A 14 -16.022 -1.405 -4.231 1.00 0.72 C ATOM 206 ND1 HIS A 14 -16.972 -0.446 -4.516 1.00 1.22 N ATOM 207 CD2 HIS A 14 -16.278 -2.442 -5.063 1.00 1.56 C ATOM 208 CE1 HIS A 14 -17.766 -0.885 -5.476 1.00 1.54 C ATOM 209 NE2 HIS A 14 -17.365 -2.094 -5.825 1.00 1.84 N ATOM 0 H HIS A 14 -12.520 -1.173 -2.847 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.260 0.403 -4.405 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -14.298 -2.085 -3.205 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -15.433 -1.199 -2.206 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -15.729 -3.370 -5.117 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -18.600 -0.347 -5.902 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -17.794 -2.675 -6.545 1.00 1.84 H new ATOM 218 N ASN A 15 -14.133 1.109 -1.198 1.00 0.55 N ATOM 219 CA ASN A 15 -14.518 2.096 -0.196 1.00 0.63 C ATOM 220 C ASN A 15 -13.782 3.413 -0.420 1.00 0.59 C ATOM 221 O ASN A 15 -13.937 4.362 0.349 1.00 0.86 O ATOM 222 CB ASN A 15 -14.231 1.567 1.207 1.00 0.73 C ATOM 223 CG ASN A 15 -15.489 1.427 2.043 1.00 1.18 C ATOM 224 OD1 ASN A 15 -16.481 2.117 1.813 1.00 2.09 O ATOM 225 ND2 ASN A 15 -15.452 0.531 3.022 1.00 1.59 N ATOM 0 H ASN A 15 -13.461 0.415 -0.870 1.00 0.55 H new ATOM 0 HA ASN A 15 -15.588 2.279 -0.293 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -13.738 0.598 1.133 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -13.537 2.240 1.711 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -16.268 0.394 3.619 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -14.608 -0.020 3.177 1.00 1.59 H new ATOM 232 N GLY A 16 -12.981 3.462 -1.481 1.00 0.35 N ATOM 233 CA GLY A 16 -12.230 4.662 -1.797 1.00 0.31 C ATOM 234 C GLY A 16 -11.089 4.907 -0.834 1.00 0.25 C ATOM 235 O GLY A 16 -10.578 6.023 -0.743 1.00 0.27 O ATOM 0 H GLY A 16 -12.839 2.688 -2.129 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.835 4.582 -2.810 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.902 5.520 -1.784 1.00 0.31 H new ATOM 239 N LYS A 17 -10.688 3.870 -0.107 1.00 0.22 N ATOM 240 CA LYS A 17 -9.567 3.987 0.808 1.00 0.19 C ATOM 241 C LYS A 17 -8.268 3.753 0.048 1.00 0.17 C ATOM 242 O LYS A 17 -8.125 2.752 -0.654 1.00 0.19 O ATOM 243 CB LYS A 17 -9.705 2.996 1.977 1.00 0.21 C ATOM 244 CG LYS A 17 -9.338 1.560 1.631 1.00 0.26 C ATOM 245 CD LYS A 17 -10.177 0.565 2.417 1.00 0.54 C ATOM 246 CE LYS A 17 -11.134 -0.194 1.513 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.691 -1.401 2.182 1.00 0.95 N ATOM 0 H LYS A 17 -11.121 2.947 -0.135 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.557 4.992 1.231 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -9.072 3.332 2.799 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.734 3.019 2.337 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.481 1.394 0.563 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.282 1.393 1.841 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -9.522 -0.140 2.929 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -10.742 1.092 3.186 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -11.950 0.464 1.214 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -10.614 -0.491 0.602 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -12.339 -1.890 1.532 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -10.915 -2.042 2.445 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -12.209 -1.116 3.037 1.00 0.95 H new ATOM 261 N THR A 18 -7.362 4.722 0.116 1.00 0.18 N ATOM 262 CA THR A 18 -6.084 4.606 -0.569 1.00 0.20 C ATOM 263 C THR A 18 -5.265 3.483 0.052 1.00 0.16 C ATOM 264 O THR A 18 -4.395 3.722 0.890 1.00 0.23 O ATOM 265 CB THR A 18 -5.281 5.920 -0.511 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.173 7.035 -0.400 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.415 6.078 -1.751 1.00 0.31 C ATOM 0 H THR A 18 -7.489 5.591 0.635 1.00 0.18 H new ATOM 0 HA THR A 18 -6.290 4.384 -1.616 1.00 0.20 H new ATOM 0 HB THR A 18 -4.633 5.886 0.364 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.655 7.866 -0.362 1.00 0.34 H new ATOM 0 HG21 THR A 18 -3.857 7.012 -1.689 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.718 5.243 -1.817 1.00 0.31 H new ATOM 0 HG23 THR A 18 -5.049 6.092 -2.638 1.00 0.31 H new ATOM 275 N TYR A 19 -5.592 2.252 -0.323 1.00 0.12 N ATOM 276 CA TYR A 19 -4.935 1.085 0.237 1.00 0.14 C ATOM 277 C TYR A 19 -3.621 0.778 -0.477 1.00 0.09 C ATOM 278 O TYR A 19 -3.510 0.907 -1.698 1.00 0.13 O ATOM 279 CB TYR A 19 -5.881 -0.127 0.192 1.00 0.22 C ATOM 280 CG TYR A 19 -5.788 -0.962 -1.067 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.472 -0.601 -2.220 1.00 0.33 C ATOM 282 CD2 TYR A 19 -5.035 -2.130 -1.090 1.00 0.33 C ATOM 283 CE1 TYR A 19 -6.393 -1.368 -3.368 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.951 -2.903 -2.234 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.632 -2.518 -3.369 1.00 0.46 C ATOM 286 OH TYR A 19 -5.552 -3.284 -4.509 1.00 0.57 O ATOM 0 H TYR A 19 -6.311 2.039 -1.015 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.691 1.303 1.277 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.671 -0.765 1.050 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.906 0.227 0.301 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -7.076 0.294 -2.220 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.507 -2.439 -0.200 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.924 -1.068 -4.259 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -4.355 -3.804 -2.238 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.975 -4.059 -4.343 1.00 0.57 H new ATOM 296 N TYR A 20 -2.628 0.386 0.313 1.00 0.12 N ATOM 297 CA TYR A 20 -1.313 0.028 -0.202 1.00 0.13 C ATOM 298 C TYR A 20 -1.123 -1.482 -0.113 1.00 0.13 C ATOM 299 O TYR A 20 -1.578 -2.112 0.844 1.00 0.17 O ATOM 300 CB TYR A 20 -0.224 0.749 0.598 1.00 0.19 C ATOM 301 CG TYR A 20 -0.498 2.222 0.807 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.340 2.656 1.824 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.101 3.180 0.001 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.583 4.001 2.024 1.00 0.25 C ATOM 305 CE2 TYR A 20 -0.138 4.528 0.195 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.982 4.932 1.206 1.00 0.26 C ATOM 307 OH TYR A 20 -1.223 6.273 1.402 1.00 0.32 O ATOM 0 H TYR A 20 -2.712 0.308 1.327 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.238 0.334 -1.245 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -0.120 0.266 1.570 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.729 0.635 0.082 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.812 1.930 2.469 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.765 2.867 -0.791 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -2.241 4.321 2.818 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.335 5.260 -0.443 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.391 6.720 1.665 1.00 0.32 H new ATOM 317 N TYR A 21 -0.478 -2.071 -1.115 1.00 0.11 N ATOM 318 CA TYR A 21 -0.290 -3.517 -1.138 1.00 0.11 C ATOM 319 C TYR A 21 1.162 -3.908 -1.389 1.00 0.09 C ATOM 320 O TYR A 21 1.862 -3.282 -2.185 1.00 0.13 O ATOM 321 CB TYR A 21 -1.189 -4.149 -2.203 1.00 0.16 C ATOM 322 CG TYR A 21 -1.109 -5.658 -2.249 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.589 -6.430 -1.199 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.552 -6.311 -3.343 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.517 -7.810 -1.237 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.476 -7.689 -3.387 1.00 0.23 C ATOM 327 CZ TYR A 21 -0.961 -8.434 -2.333 1.00 0.20 C ATOM 328 OH TYR A 21 -0.887 -9.807 -2.373 1.00 0.24 O ATOM 0 H TYR A 21 -0.081 -1.576 -1.913 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.565 -3.893 -0.153 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.222 -3.854 -2.015 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -0.916 -3.750 -3.180 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -2.026 -5.944 -0.339 1.00 0.23 H new ATOM 0 HD2 TYR A 21 -0.173 -5.731 -4.171 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.894 -8.396 -0.412 1.00 0.26 H new ATOM 0 HE2 TYR A 21 -0.039 -8.181 -4.243 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.469 -10.088 -3.214 1.00 0.24 H new ATOM 338 N ASN A 22 1.593 -4.964 -0.707 1.00 0.09 N ATOM 339 CA ASN A 22 2.943 -5.494 -0.855 1.00 0.11 C ATOM 340 C ASN A 22 2.897 -6.803 -1.636 1.00 0.08 C ATOM 341 O ASN A 22 2.262 -7.764 -1.200 1.00 0.11 O ATOM 342 CB ASN A 22 3.567 -5.725 0.525 1.00 0.19 C ATOM 343 CG ASN A 22 5.063 -5.965 0.465 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.593 -6.420 -0.547 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.754 -5.659 1.558 1.00 1.06 N ATOM 0 H ASN A 22 1.018 -5.475 -0.038 1.00 0.09 H new ATOM 0 HA ASN A 22 3.554 -4.775 -1.401 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.368 -4.860 1.157 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.086 -6.582 0.997 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.764 -5.799 1.579 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.274 -5.284 2.376 1.00 1.06 H new ATOM 352 N HIS A 23 3.539 -6.824 -2.802 1.00 0.12 N ATOM 353 CA HIS A 23 3.521 -7.998 -3.669 1.00 0.14 C ATOM 354 C HIS A 23 4.682 -8.944 -3.373 1.00 0.14 C ATOM 355 O HIS A 23 4.793 -10.007 -3.984 1.00 0.25 O ATOM 356 CB HIS A 23 3.566 -7.577 -5.142 1.00 0.19 C ATOM 357 CG HIS A 23 3.506 -6.096 -5.357 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.478 -5.309 -4.881 1.00 0.26 N ATOM 359 CD2 HIS A 23 4.354 -5.257 -5.998 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.697 -4.052 -5.219 1.00 0.40 C ATOM 361 NE2 HIS A 23 3.827 -3.994 -5.898 1.00 0.94 N ATOM 0 H HIS A 23 4.079 -6.040 -3.168 1.00 0.12 H new ATOM 0 HA HIS A 23 2.591 -8.530 -3.468 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.482 -7.962 -5.591 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.733 -8.044 -5.668 1.00 0.19 H new ATOM 0 HD1 HIS A 23 1.674 -5.646 -4.351 1.00 0.26 H new ATOM 0 HD2 HIS A 23 5.273 -5.531 -6.495 1.00 0.96 H new ATOM 0 HE1 HIS A 23 2.060 -3.213 -4.980 1.00 0.40 H new ATOM 370 N ASN A 24 5.550 -8.554 -2.446 1.00 0.15 N ATOM 371 CA ASN A 24 6.700 -9.376 -2.086 1.00 0.19 C ATOM 372 C ASN A 24 6.409 -10.199 -0.839 1.00 0.19 C ATOM 373 O ASN A 24 7.031 -11.236 -0.606 1.00 0.21 O ATOM 374 CB ASN A 24 7.932 -8.500 -1.852 1.00 0.25 C ATOM 375 CG ASN A 24 8.236 -7.594 -3.028 1.00 0.28 C ATOM 376 OD1 ASN A 24 8.888 -6.471 -2.756 1.00 0.30 O flip ATOM 377 ND2 ASN A 24 7.894 -7.903 -4.170 1.00 0.34 N flip ATOM 0 H ASN A 24 5.480 -7.676 -1.931 1.00 0.15 H new ATOM 0 HA ASN A 24 6.899 -10.056 -2.914 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.777 -7.892 -0.961 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.794 -9.137 -1.657 1.00 0.25 H new ATOM 0 HD21 ASN A 24 7.394 -8.777 -4.334 1.00 0.34 H new ATOM 0 HD22 ASN A 24 8.111 -7.285 -4.952 1.00 0.34 H new ATOM 384 N THR A 25 5.469 -9.720 -0.033 1.00 0.17 N ATOM 385 CA THR A 25 5.097 -10.401 1.199 1.00 0.21 C ATOM 386 C THR A 25 3.581 -10.479 1.337 1.00 0.17 C ATOM 387 O THR A 25 3.062 -10.834 2.396 1.00 0.20 O ATOM 388 CB THR A 25 5.680 -9.685 2.433 1.00 0.26 C ATOM 389 OG1 THR A 25 4.897 -8.526 2.739 1.00 0.24 O ATOM 390 CG2 THR A 25 7.124 -9.274 2.190 1.00 0.33 C ATOM 0 H THR A 25 4.950 -8.860 -0.212 1.00 0.17 H new ATOM 0 HA THR A 25 5.510 -11.409 1.147 1.00 0.21 H new ATOM 0 HB THR A 25 5.653 -10.378 3.274 1.00 0.26 H new ATOM 0 HG1 THR A 25 5.272 -8.076 3.525 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.513 -8.771 3.075 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.724 -10.160 1.983 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.171 -8.596 1.337 1.00 0.33 H new ATOM 398 N LYS A 26 2.880 -10.138 0.256 1.00 0.13 N ATOM 399 CA LYS A 26 1.421 -10.164 0.239 1.00 0.12 C ATOM 400 C LYS A 26 0.848 -9.452 1.460 1.00 0.11 C ATOM 401 O LYS A 26 0.329 -10.088 2.378 1.00 0.15 O ATOM 402 CB LYS A 26 0.922 -11.610 0.174 1.00 0.17 C ATOM 403 CG LYS A 26 1.784 -12.512 -0.700 1.00 0.21 C ATOM 404 CD LYS A 26 1.906 -11.973 -2.117 1.00 0.46 C ATOM 405 CE LYS A 26 1.319 -12.941 -3.130 1.00 0.65 C ATOM 406 NZ LYS A 26 2.377 -13.713 -3.838 1.00 1.29 N ATOM 0 H LYS A 26 3.303 -9.839 -0.623 1.00 0.13 H new ATOM 0 HA LYS A 26 1.077 -9.634 -0.649 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.888 -12.020 1.183 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.099 -11.617 -0.207 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.777 -12.605 -0.259 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.352 -13.513 -0.727 1.00 0.21 H new ATOM 0 HD2 LYS A 26 1.393 -11.014 -2.189 1.00 0.46 H new ATOM 0 HD3 LYS A 26 2.955 -11.792 -2.350 1.00 0.46 H new ATOM 0 HE2 LYS A 26 0.644 -13.631 -2.624 1.00 0.65 H new ATOM 0 HE3 LYS A 26 0.724 -12.389 -3.858 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 1.935 -14.362 -4.520 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 3.007 -13.057 -4.342 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 2.929 -14.260 -3.147 1.00 1.29 H new ATOM 420 N THR A 27 0.961 -8.125 1.470 1.00 0.08 N ATOM 421 CA THR A 27 0.470 -7.326 2.591 1.00 0.10 C ATOM 422 C THR A 27 -0.497 -6.241 2.126 1.00 0.11 C ATOM 423 O THR A 27 -0.089 -5.247 1.526 1.00 0.14 O ATOM 424 CB THR A 27 1.631 -6.667 3.361 1.00 0.13 C ATOM 425 OG1 THR A 27 2.628 -7.646 3.674 1.00 0.20 O ATOM 426 CG2 THR A 27 1.132 -6.022 4.645 1.00 0.12 C ATOM 0 H THR A 27 1.386 -7.582 0.718 1.00 0.08 H new ATOM 0 HA THR A 27 -0.058 -8.012 3.254 1.00 0.10 H new ATOM 0 HB THR A 27 2.065 -5.893 2.727 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.340 -7.614 3.001 1.00 0.20 H new ATOM 0 HG21 THR A 27 1.969 -5.564 5.171 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.392 -5.258 4.405 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.676 -6.781 5.280 1.00 0.12 H new ATOM 434 N SER A 28 -1.779 -6.427 2.429 1.00 0.10 N ATOM 435 CA SER A 28 -2.802 -5.457 2.054 1.00 0.13 C ATOM 436 C SER A 28 -3.208 -4.605 3.254 1.00 0.12 C ATOM 437 O SER A 28 -3.593 -5.130 4.299 1.00 0.19 O ATOM 438 CB SER A 28 -4.029 -6.171 1.482 1.00 0.16 C ATOM 439 OG SER A 28 -4.353 -7.320 2.246 1.00 1.05 O ATOM 0 H SER A 28 -2.133 -7.240 2.933 1.00 0.10 H new ATOM 0 HA SER A 28 -2.384 -4.802 1.290 1.00 0.13 H new ATOM 0 HB2 SER A 28 -4.878 -5.488 1.469 1.00 0.16 H new ATOM 0 HB3 SER A 28 -3.837 -6.460 0.449 1.00 0.16 H new ATOM 0 HG SER A 28 -4.250 -7.118 3.200 1.00 1.05 H new ATOM 445 N THR A 29 -3.112 -3.288 3.096 1.00 0.13 N ATOM 446 CA THR A 29 -3.461 -2.357 4.165 1.00 0.15 C ATOM 447 C THR A 29 -3.898 -1.012 3.588 1.00 0.17 C ATOM 448 O THR A 29 -3.880 -0.822 2.375 1.00 0.34 O ATOM 449 CB THR A 29 -2.271 -2.143 5.126 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.738 -1.625 6.378 1.00 0.27 O ATOM 451 CG2 THR A 29 -1.241 -1.190 4.531 1.00 0.26 C ATOM 0 H THR A 29 -2.795 -2.840 2.236 1.00 0.13 H new ATOM 0 HA THR A 29 -4.289 -2.794 4.723 1.00 0.15 H new ATOM 0 HB THR A 29 -1.792 -3.109 5.284 1.00 0.20 H new ATOM 0 HG1 THR A 29 -1.977 -1.494 6.982 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.417 -1.061 5.232 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.861 -1.602 3.596 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.708 -0.224 4.338 1.00 0.26 H new ATOM 459 N TRP A 30 -4.290 -0.084 4.459 1.00 0.14 N ATOM 460 CA TRP A 30 -4.692 1.250 4.014 1.00 0.14 C ATOM 461 C TRP A 30 -3.710 2.301 4.525 1.00 0.14 C ATOM 462 O TRP A 30 -3.759 3.461 4.117 1.00 0.19 O ATOM 463 CB TRP A 30 -6.114 1.600 4.474 1.00 0.16 C ATOM 464 CG TRP A 30 -6.829 0.494 5.187 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.206 0.481 6.496 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.287 -0.742 4.624 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.854 -0.694 6.790 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.915 -1.463 5.657 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.213 -1.314 3.353 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.469 -2.725 5.454 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.762 -2.566 3.152 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.384 -3.260 4.198 1.00 0.46 C ATOM 0 H TRP A 30 -4.338 -0.228 5.468 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.682 1.245 2.924 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.066 2.467 5.132 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.701 1.893 3.604 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -7.022 1.279 7.200 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.229 -0.952 7.703 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.735 -0.787 2.541 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.948 -3.262 6.259 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.711 -3.017 2.172 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.805 -4.237 4.009 1.00 0.46 H new ATOM 483 N THR A 31 -2.813 1.883 5.416 1.00 0.14 N ATOM 484 CA THR A 31 -1.807 2.781 5.970 1.00 0.19 C ATOM 485 C THR A 31 -0.573 2.832 5.077 1.00 0.15 C ATOM 486 O THR A 31 -0.176 1.824 4.492 1.00 0.15 O ATOM 487 CB THR A 31 -1.380 2.353 7.386 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.473 1.716 8.058 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.906 3.551 8.196 1.00 0.36 C ATOM 0 H THR A 31 -2.764 0.927 5.769 1.00 0.14 H new ATOM 0 HA THR A 31 -2.263 3.770 6.023 1.00 0.19 H new ATOM 0 HB THR A 31 -0.553 1.649 7.293 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.192 1.446 8.957 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.610 3.222 9.192 1.00 0.36 H new ATOM 0 HG22 THR A 31 -0.053 4.013 7.698 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.715 4.277 8.279 1.00 0.36 H new ATOM 497 N ASP A 32 0.026 4.013 4.975 1.00 0.19 N ATOM 498 CA ASP A 32 1.206 4.206 4.138 1.00 0.19 C ATOM 499 C ASP A 32 2.357 3.302 4.584 1.00 0.15 C ATOM 500 O ASP A 32 2.761 3.329 5.746 1.00 0.23 O ATOM 501 CB ASP A 32 1.651 5.669 4.179 1.00 0.25 C ATOM 502 CG ASP A 32 2.332 6.102 2.896 1.00 1.42 C ATOM 503 OD1 ASP A 32 3.330 5.460 2.508 1.00 2.10 O ATOM 504 OD2 ASP A 32 1.867 7.083 2.278 1.00 2.13 O ATOM 0 H ASP A 32 -0.286 4.853 5.462 1.00 0.19 H new ATOM 0 HA ASP A 32 0.937 3.939 3.116 1.00 0.19 H new ATOM 0 HB2 ASP A 32 0.784 6.305 4.359 1.00 0.25 H new ATOM 0 HB3 ASP A 32 2.333 5.815 5.016 1.00 0.25 H new ATOM 509 N PRO A 33 2.908 2.491 3.657 1.00 0.13 N ATOM 510 CA PRO A 33 4.021 1.587 3.964 1.00 0.16 C ATOM 511 C PRO A 33 5.286 2.343 4.346 1.00 0.15 C ATOM 512 O PRO A 33 6.148 1.818 5.052 1.00 0.24 O ATOM 513 CB PRO A 33 4.232 0.806 2.664 1.00 0.25 C ATOM 514 CG PRO A 33 3.609 1.633 1.596 1.00 0.27 C ATOM 515 CD PRO A 33 2.492 2.395 2.247 1.00 0.23 C ATOM 0 HA PRO A 33 3.799 0.948 4.819 1.00 0.16 H new ATOM 0 HB2 PRO A 33 5.293 0.648 2.469 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.768 -0.179 2.718 1.00 0.25 H new ATOM 0 HG2 PRO A 33 4.338 2.313 1.156 1.00 0.27 H new ATOM 0 HG3 PRO A 33 3.232 1.005 0.789 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.366 3.381 1.799 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.540 1.874 2.145 1.00 0.23 H new ATOM 523 N ARG A 34 5.383 3.580 3.880 1.00 0.22 N ATOM 524 CA ARG A 34 6.532 4.426 4.181 1.00 0.29 C ATOM 525 C ARG A 34 6.621 4.696 5.678 1.00 0.33 C ATOM 526 O ARG A 34 7.711 4.832 6.232 1.00 0.44 O ATOM 527 CB ARG A 34 6.430 5.750 3.422 1.00 0.36 C ATOM 528 CG ARG A 34 6.661 5.616 1.930 1.00 0.64 C ATOM 529 CD ARG A 34 7.779 6.530 1.455 1.00 0.87 C ATOM 530 NE ARG A 34 7.504 7.933 1.758 1.00 1.71 N ATOM 531 CZ ARG A 34 8.155 8.630 2.685 1.00 2.41 C ATOM 532 NH1 ARG A 34 9.117 8.059 3.399 1.00 2.67 N ATOM 533 NH2 ARG A 34 7.844 9.902 2.899 1.00 3.34 N ATOM 0 H ARG A 34 4.678 4.022 3.290 1.00 0.22 H new ATOM 0 HA ARG A 34 7.434 3.902 3.864 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.443 6.180 3.591 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.157 6.451 3.832 1.00 0.36 H new ATOM 0 HG2 ARG A 34 6.909 4.582 1.691 1.00 0.64 H new ATOM 0 HG3 ARG A 34 5.742 5.856 1.395 1.00 0.64 H new ATOM 0 HD2 ARG A 34 8.715 6.234 1.928 1.00 0.87 H new ATOM 0 HD3 ARG A 34 7.913 6.411 0.380 1.00 0.87 H new ATOM 0 HE ARG A 34 6.771 8.405 1.228 1.00 1.71 H new ATOM 0 HH11 ARG A 34 9.360 7.082 3.238 1.00 2.67 H new ATOM 0 HH12 ARG A 34 9.613 8.598 4.109 1.00 2.67 H new ATOM 0 HH21 ARG A 34 7.106 10.345 2.353 1.00 3.34 H new ATOM 0 HH22 ARG A 34 8.343 10.436 3.610 1.00 3.34 H new ATOM 547 N MET A 35 5.461 4.772 6.323 1.00 0.39 N ATOM 548 CA MET A 35 5.396 5.026 7.757 1.00 0.62 C ATOM 549 C MET A 35 4.810 3.825 8.493 1.00 0.89 C ATOM 550 O MET A 35 4.613 2.761 7.906 1.00 1.70 O ATOM 551 CB MET A 35 4.558 6.273 8.032 1.00 1.67 C ATOM 552 CG MET A 35 5.084 7.513 7.343 1.00 2.51 C ATOM 553 SD MET A 35 3.833 8.801 7.169 1.00 3.65 S ATOM 554 CE MET A 35 4.028 9.235 5.443 1.00 4.50 C ATOM 0 H MET A 35 4.552 4.661 5.874 1.00 0.39 H new ATOM 0 HA MET A 35 6.409 5.191 8.123 1.00 0.62 H new ATOM 0 HB2 MET A 35 3.533 6.092 7.707 1.00 1.67 H new ATOM 0 HB3 MET A 35 4.525 6.450 9.107 1.00 1.67 H new ATOM 0 HG2 MET A 35 5.928 7.907 7.909 1.00 2.51 H new ATOM 0 HG3 MET A 35 5.460 7.243 6.356 1.00 2.51 H new ATOM 0 HE1 MET A 35 3.320 10.022 5.184 1.00 4.50 H new ATOM 0 HE2 MET A 35 5.044 9.589 5.269 1.00 4.50 H new ATOM 0 HE3 MET A 35 3.839 8.358 4.824 1.00 4.50 H new ATOM 564 N SER A 36 4.530 4.002 9.782 1.00 1.56 N ATOM 565 CA SER A 36 3.964 2.933 10.595 1.00 2.44 C ATOM 566 C SER A 36 3.134 3.504 11.743 1.00 2.75 C ATOM 567 O SER A 36 3.170 2.995 12.863 1.00 3.14 O ATOM 568 CB SER A 36 5.077 2.040 11.148 1.00 3.29 C ATOM 569 OG SER A 36 4.770 0.668 10.965 1.00 4.00 O ATOM 0 H SER A 36 4.686 4.876 10.284 1.00 1.56 H new ATOM 0 HA SER A 36 3.310 2.334 9.961 1.00 2.44 H new ATOM 0 HB2 SER A 36 6.017 2.275 10.649 1.00 3.29 H new ATOM 0 HB3 SER A 36 5.219 2.246 12.209 1.00 3.29 H new ATOM 0 HG SER A 36 5.498 0.119 11.325 1.00 4.00 H new ATOM 575 N SER A 37 2.385 4.563 11.452 1.00 3.21 N ATOM 576 CA SER A 37 1.544 5.205 12.455 1.00 4.00 C ATOM 577 C SER A 37 0.069 5.082 12.088 1.00 4.48 C ATOM 578 O SER A 37 -0.608 4.194 12.647 1.00 4.82 O ATOM 579 CB SER A 37 1.923 6.680 12.601 1.00 4.75 C ATOM 580 OG SER A 37 1.283 7.263 13.723 1.00 5.63 O ATOM 581 OXT SER A 37 -0.398 5.875 11.241 1.00 4.90 O ATOM 0 H SER A 37 2.344 4.995 10.529 1.00 3.21 H new ATOM 0 HA SER A 37 1.707 4.699 13.407 1.00 4.00 H new ATOM 0 HB2 SER A 37 3.004 6.772 12.707 1.00 4.75 H new ATOM 0 HB3 SER A 37 1.644 7.222 11.697 1.00 4.75 H new ATOM 0 HG SER A 37 1.543 8.205 13.795 1.00 5.63 H new TER 587 SER A 37