USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 484 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 64 MET CE :methyl -156:sc= -0.863 (180deg=-2.58) USER MOD Set 1.2: A 69 LYS NZ :NH3+ 162:sc= 1.1 (180deg=0.717) USER MOD Single : A 18 CYS SG : rot -93:sc= -2.72! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.363 F(o=-1.5,f=-0.36) USER MOD Single : A 25 MET CE :methyl 138:sc= -0.952 (180deg=-3.45!) USER MOD Single : A 27 SER OG : rot 150:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= -0.208 USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0842 (180deg=-0.45) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0.007) USER MOD Single : A 50 THR OG1 : rot -27:sc= 0.977 USER MOD Single : A 51 SER OG : rot 180:sc= 0.198 USER MOD Single : A 56 THR OG1 : rot -173:sc= 0.766 USER MOD Single : A 59 CYS SG : rot -120:sc= -1.91! USER MOD Single : A 66 SER OG : rot 180:sc= -0.0809 USER MOD Single : A 68 LYS NZ :NH3+ -168:sc= -0.0236 (180deg=-0.224) USER MOD Single : A 71 LYS NZ :NH3+ 171:sc=-0.00167 (180deg=-0.0807) USER MOD Single : A 73 SER OG : rot 80:sc= -1.98! USER MOD Single : A 83 ASN : amide:sc= -0.01 X(o=-0.01,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 17 -10.161 6.495 4.493 1.00 0.70 N ATOM 30 CA ILE A 17 -10.920 6.038 3.335 1.00 0.64 C ATOM 31 C ILE A 17 -11.337 4.580 3.504 1.00 0.57 C ATOM 32 O ILE A 17 -12.486 4.220 3.250 1.00 0.57 O ATOM 33 CB ILE A 17 -10.131 6.205 2.011 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.970 7.686 1.662 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.831 5.479 0.871 1.00 0.65 C ATOM 36 CD1 ILE A 17 -9.026 8.438 2.566 1.00 0.80 C ATOM 0 HA ILE A 17 -11.809 6.666 3.275 1.00 0.64 H new ATOM 0 HB ILE A 17 -9.143 5.767 2.152 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.614 7.769 0.635 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.949 8.164 1.699 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.260 5.609 -0.048 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.903 4.417 1.106 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.832 5.890 0.738 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.970 9.479 2.249 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.390 8.391 3.592 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -8.034 7.989 2.511 1.00 0.80 H new ATOM 48 N CYS A 18 -10.410 3.757 3.975 1.00 0.55 N ATOM 49 CA CYS A 18 -10.678 2.338 4.165 1.00 0.51 C ATOM 50 C CYS A 18 -11.663 2.147 5.313 1.00 0.53 C ATOM 51 O CYS A 18 -12.600 1.352 5.227 1.00 0.51 O ATOM 52 CB CYS A 18 -9.368 1.596 4.453 1.00 0.52 C ATOM 53 SG CYS A 18 -9.506 -0.205 4.453 1.00 1.35 S ATOM 0 H CYS A 18 -9.467 4.047 4.232 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.118 1.929 3.256 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.628 1.890 3.709 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.989 1.918 5.423 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.730 -0.623 5.663 1.00 1.35 H new ATOM 59 N LEU A 19 -11.450 2.909 6.374 1.00 0.58 N ATOM 60 CA LEU A 19 -12.300 2.858 7.554 1.00 0.63 C ATOM 61 C LEU A 19 -13.724 3.256 7.199 1.00 0.63 C ATOM 62 O LEU A 19 -14.686 2.563 7.531 1.00 0.63 O ATOM 63 CB LEU A 19 -11.759 3.815 8.607 1.00 0.72 C ATOM 64 CG LEU A 19 -12.393 3.709 9.994 1.00 0.83 C ATOM 65 CD1 LEU A 19 -12.083 2.362 10.628 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.903 4.842 10.882 1.00 1.16 C ATOM 0 H LEU A 19 -10.684 3.579 6.442 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.303 1.839 7.942 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.686 3.648 8.705 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.891 4.835 8.245 1.00 0.72 H new ATOM 0 HG LEU A 19 -13.475 3.791 9.886 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.544 2.309 11.614 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.479 1.564 9.999 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -11.004 2.246 10.726 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -12.361 4.756 11.867 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.819 4.785 10.980 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -12.177 5.798 10.436 1.00 1.16 H new ATOM 78 N ARG A 20 -13.830 4.376 6.505 1.00 0.64 N ATOM 79 CA ARG A 20 -15.112 4.971 6.142 1.00 0.65 C ATOM 80 C ARG A 20 -15.905 4.059 5.207 1.00 0.58 C ATOM 81 O ARG A 20 -17.138 4.041 5.238 1.00 0.60 O ATOM 82 CB ARG A 20 -14.856 6.327 5.478 1.00 0.69 C ATOM 83 CG ARG A 20 -16.073 7.226 5.391 1.00 0.82 C ATOM 84 CD ARG A 20 -15.682 8.637 4.977 1.00 1.37 C ATOM 85 NE ARG A 20 -14.693 9.217 5.893 1.00 2.06 N ATOM 86 CZ ARG A 20 -14.985 10.091 6.857 1.00 2.90 C ATOM 87 NH1 ARG A 20 -16.233 10.508 7.031 1.00 3.23 N ATOM 88 NH2 ARG A 20 -14.024 10.547 7.652 1.00 3.84 N ATOM 0 H ARG A 20 -13.024 4.905 6.173 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.709 5.106 7.044 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -14.075 6.847 6.033 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.473 6.158 4.472 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.782 6.816 4.672 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.579 7.254 6.356 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -15.275 8.620 3.966 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -16.570 9.269 4.953 1.00 1.37 H new ATOM 0 HE ARG A 20 -13.719 8.933 5.785 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -16.976 10.160 6.425 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -16.449 11.177 7.770 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -13.063 10.229 7.525 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -14.247 11.216 8.390 1.00 3.84 H new ATOM 102 N LYS A 21 -15.193 3.296 4.382 1.00 0.51 N ATOM 103 CA LYS A 21 -15.816 2.339 3.468 1.00 0.46 C ATOM 104 C LYS A 21 -16.324 1.107 4.211 1.00 0.45 C ATOM 105 O LYS A 21 -16.821 0.161 3.600 1.00 0.44 O ATOM 106 CB LYS A 21 -14.815 1.922 2.396 1.00 0.41 C ATOM 107 CG LYS A 21 -14.631 2.966 1.312 1.00 0.52 C ATOM 108 CD LYS A 21 -15.923 3.198 0.551 1.00 0.72 C ATOM 109 CE LYS A 21 -16.176 2.106 -0.473 1.00 0.72 C ATOM 110 NZ LYS A 21 -17.444 2.319 -1.217 1.00 1.10 N ATOM 0 H LYS A 21 -14.175 3.322 4.327 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.672 2.826 3.001 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.852 1.722 2.866 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -15.148 0.989 1.940 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.295 3.902 1.758 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.852 2.644 0.621 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.756 3.239 1.253 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -15.881 4.165 0.049 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.345 2.071 -1.177 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -16.209 1.139 0.030 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -17.576 1.550 -1.905 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -18.241 2.327 -0.549 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.404 3.229 -1.719 1.00 1.10 H new ATOM 124 N ASN A 22 -16.179 1.140 5.530 1.00 0.48 N ATOM 125 CA ASN A 22 -16.604 0.056 6.414 1.00 0.50 C ATOM 126 C ASN A 22 -15.739 -1.182 6.186 1.00 0.42 C ATOM 127 O ASN A 22 -16.167 -2.321 6.390 1.00 0.49 O ATOM 128 CB ASN A 22 -18.092 -0.262 6.214 1.00 0.59 C ATOM 129 CG ASN A 22 -18.657 -1.209 7.264 1.00 1.08 C ATOM 130 OD1 ASN A 22 -18.161 -1.117 8.491 1.00 1.55 O flip ATOM 131 ND2 ASN A 22 -19.549 -2.006 6.978 1.00 1.92 N flip ATOM 0 H ASN A 22 -15.759 1.928 6.024 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.473 0.379 7.447 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.660 0.668 6.232 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.232 -0.702 5.227 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.907 -2.050 6.024 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -19.931 -2.623 7.695 1.00 1.92 H new ATOM 138 N TRP A 23 -14.514 -0.945 5.755 1.00 0.35 N ATOM 139 CA TRP A 23 -13.542 -2.008 5.587 1.00 0.29 C ATOM 140 C TRP A 23 -12.685 -2.114 6.842 1.00 0.34 C ATOM 141 O TRP A 23 -12.627 -1.173 7.636 1.00 0.40 O ATOM 142 CB TRP A 23 -12.638 -1.732 4.382 1.00 0.26 C ATOM 143 CG TRP A 23 -13.341 -1.665 3.060 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.504 -2.283 2.695 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.889 -0.951 1.910 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.802 -1.987 1.382 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.819 -1.172 0.879 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.784 -0.140 1.659 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.665 -0.609 -0.388 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.634 0.414 0.408 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.568 0.177 -0.603 1.00 0.31 C ATOM 0 H TRP A 23 -14.167 -0.017 5.513 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.077 -2.943 5.418 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.117 -0.789 4.547 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.878 -2.511 4.332 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.101 -2.911 3.340 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.619 -2.319 0.869 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -11.057 0.051 2.434 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.387 -0.788 -1.171 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.780 1.043 0.205 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.420 0.624 -1.575 1.00 0.31 H new ATOM 162 N PRO A 24 -12.022 -3.259 7.053 1.00 0.34 N ATOM 163 CA PRO A 24 -11.058 -3.412 8.144 1.00 0.40 C ATOM 164 C PRO A 24 -9.776 -2.622 7.876 1.00 0.39 C ATOM 165 O PRO A 24 -9.719 -1.810 6.950 1.00 0.41 O ATOM 166 CB PRO A 24 -10.778 -4.914 8.165 1.00 0.43 C ATOM 167 CG PRO A 24 -11.060 -5.370 6.777 1.00 0.44 C ATOM 168 CD PRO A 24 -12.168 -4.494 6.263 1.00 0.34 C ATOM 0 HA PRO A 24 -11.438 -3.033 9.093 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.746 -5.120 8.448 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.415 -5.425 8.887 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.172 -5.282 6.151 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.356 -6.419 6.765 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.066 -4.302 5.195 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.145 -4.953 6.412 1.00 0.34 H new ATOM 176 N MET A 25 -8.749 -2.847 8.680 1.00 0.47 N ATOM 177 CA MET A 25 -7.482 -2.161 8.494 1.00 0.47 C ATOM 178 C MET A 25 -6.689 -2.795 7.355 1.00 0.38 C ATOM 179 O MET A 25 -6.601 -4.020 7.262 1.00 0.44 O ATOM 180 CB MET A 25 -6.673 -2.204 9.787 1.00 0.61 C ATOM 181 CG MET A 25 -7.359 -1.530 10.964 1.00 0.70 C ATOM 182 SD MET A 25 -7.151 0.270 11.003 1.00 0.90 S ATOM 183 CE MET A 25 -8.340 0.815 9.775 1.00 1.00 C ATOM 0 H MET A 25 -8.768 -3.498 9.465 1.00 0.47 H new ATOM 0 HA MET A 25 -7.684 -1.122 8.234 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.471 -3.244 10.043 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.709 -1.724 9.617 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.424 -1.762 10.933 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.968 -1.951 11.890 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.865 1.697 10.143 1.00 1.00 H new ATOM 0 HE2 MET A 25 -7.820 1.062 8.850 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.059 0.018 9.585 1.00 1.00 H new ATOM 193 N PRO A 26 -6.118 -1.967 6.462 1.00 0.32 N ATOM 194 CA PRO A 26 -5.302 -2.450 5.346 1.00 0.25 C ATOM 195 C PRO A 26 -4.007 -3.095 5.822 1.00 0.23 C ATOM 196 O PRO A 26 -3.522 -2.811 6.917 1.00 0.27 O ATOM 197 CB PRO A 26 -4.984 -1.189 4.537 1.00 0.30 C ATOM 198 CG PRO A 26 -5.910 -0.135 5.044 1.00 0.46 C ATOM 199 CD PRO A 26 -6.224 -0.500 6.465 1.00 0.44 C ATOM 0 HA PRO A 26 -5.827 -3.215 4.773 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.944 -0.892 4.669 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.133 -1.361 3.471 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.446 0.850 4.989 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.818 -0.094 4.443 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.520 -0.046 7.163 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.221 -0.168 6.756 1.00 0.44 H new ATOM 207 N SER A 27 -3.453 -3.956 4.991 1.00 0.20 N ATOM 208 CA SER A 27 -2.213 -4.642 5.314 1.00 0.20 C ATOM 209 C SER A 27 -1.023 -3.820 4.842 1.00 0.17 C ATOM 210 O SER A 27 -1.074 -3.201 3.777 1.00 0.17 O ATOM 211 CB SER A 27 -2.199 -6.016 4.655 1.00 0.25 C ATOM 212 OG SER A 27 -1.131 -6.818 5.133 1.00 0.30 O ATOM 0 H SER A 27 -3.844 -4.200 4.081 1.00 0.20 H new ATOM 0 HA SER A 27 -2.144 -4.766 6.395 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.146 -6.520 4.846 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.112 -5.900 3.575 1.00 0.25 H new ATOM 0 HG SER A 27 -1.391 -7.762 5.100 1.00 0.30 H new ATOM 218 N TYR A 28 0.045 -3.826 5.628 1.00 0.17 N ATOM 219 CA TYR A 28 1.234 -3.051 5.322 1.00 0.17 C ATOM 220 C TYR A 28 2.475 -3.854 5.712 1.00 0.20 C ATOM 221 O TYR A 28 2.713 -4.088 6.898 1.00 0.25 O ATOM 222 CB TYR A 28 1.236 -1.715 6.074 1.00 0.20 C ATOM 223 CG TYR A 28 0.307 -0.658 5.507 1.00 0.19 C ATOM 224 CD1 TYR A 28 -1.004 -0.544 5.946 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.757 0.245 4.551 1.00 0.22 C ATOM 226 CE1 TYR A 28 -1.841 0.433 5.443 1.00 0.23 C ATOM 227 CE2 TYR A 28 -0.069 1.226 4.047 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.369 1.317 4.495 1.00 0.25 C ATOM 229 OH TYR A 28 -2.201 2.288 3.991 1.00 0.30 O ATOM 0 H TYR A 28 0.109 -4.366 6.491 1.00 0.17 H new ATOM 0 HA TYR A 28 1.241 -2.841 4.252 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.961 -1.900 7.112 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.252 -1.320 6.079 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.376 -1.230 6.693 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.775 0.176 4.196 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -2.861 0.505 5.791 1.00 0.23 H new ATOM 0 HE2 TYR A 28 0.300 1.919 3.306 1.00 0.25 H new ATOM 0 HH TYR A 28 -1.714 2.828 3.334 1.00 0.30 H new ATOM 239 N ARG A 29 3.259 -4.285 4.727 1.00 0.23 N ATOM 240 CA ARG A 29 4.460 -5.066 4.982 1.00 0.33 C ATOM 241 C ARG A 29 5.349 -5.049 3.745 1.00 0.24 C ATOM 242 O ARG A 29 4.910 -5.423 2.655 1.00 0.22 O ATOM 243 CB ARG A 29 4.098 -6.500 5.366 1.00 0.50 C ATOM 244 CG ARG A 29 5.300 -7.377 5.680 1.00 1.34 C ATOM 245 CD ARG A 29 4.887 -8.632 6.427 1.00 1.55 C ATOM 246 NE ARG A 29 4.257 -8.310 7.708 1.00 2.13 N ATOM 247 CZ ARG A 29 3.864 -9.214 8.602 1.00 2.75 C ATOM 248 NH1 ARG A 29 4.040 -10.509 8.374 1.00 2.84 N ATOM 249 NH2 ARG A 29 3.293 -8.816 9.731 1.00 3.69 N ATOM 0 H ARG A 29 3.080 -4.103 3.739 1.00 0.23 H new ATOM 0 HA ARG A 29 5.003 -4.623 5.817 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.440 -6.478 6.235 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.534 -6.952 4.551 1.00 0.50 H new ATOM 0 HG2 ARG A 29 5.804 -7.652 4.754 1.00 1.34 H new ATOM 0 HG3 ARG A 29 6.017 -6.815 6.278 1.00 1.34 H new ATOM 0 HD2 ARG A 29 4.195 -9.210 5.815 1.00 1.55 H new ATOM 0 HD3 ARG A 29 5.762 -9.260 6.598 1.00 1.55 H new ATOM 0 HE ARG A 29 4.109 -7.326 7.931 1.00 2.13 H new ATOM 0 HH11 ARG A 29 4.480 -10.819 7.508 1.00 2.84 H new ATOM 0 HH12 ARG A 29 3.736 -11.195 9.065 1.00 2.84 H new ATOM 0 HH21 ARG A 29 3.157 -7.821 9.911 1.00 3.69 H new ATOM 0 HH22 ARG A 29 2.990 -9.505 10.420 1.00 3.69 H new ATOM 263 N CYS A 30 6.582 -4.591 3.913 1.00 0.31 N ATOM 264 CA CYS A 30 7.510 -4.442 2.798 1.00 0.31 C ATOM 265 C CYS A 30 7.810 -5.776 2.129 1.00 0.27 C ATOM 266 O CYS A 30 8.123 -6.768 2.793 1.00 0.30 O ATOM 267 CB CYS A 30 8.806 -3.784 3.273 1.00 0.45 C ATOM 268 SG CYS A 30 8.578 -2.119 3.940 1.00 1.53 S ATOM 0 H CYS A 30 6.966 -4.314 4.817 1.00 0.31 H new ATOM 0 HA CYS A 30 7.033 -3.802 2.056 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.262 -4.412 4.038 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.506 -3.738 2.439 1.00 0.45 H new ATOM 0 HG CYS A 30 9.727 -1.642 4.319 1.00 1.53 H new ATOM 274 N VAL A 31 7.709 -5.784 0.806 1.00 0.26 N ATOM 275 CA VAL A 31 7.951 -6.984 0.021 1.00 0.28 C ATOM 276 C VAL A 31 9.435 -7.163 -0.224 1.00 0.27 C ATOM 277 O VAL A 31 9.933 -8.282 -0.341 1.00 0.32 O ATOM 278 CB VAL A 31 7.212 -6.950 -1.330 1.00 0.34 C ATOM 279 CG1 VAL A 31 5.713 -6.935 -1.111 1.00 1.15 C ATOM 280 CG2 VAL A 31 7.633 -5.755 -2.172 1.00 1.15 C ATOM 0 H VAL A 31 7.459 -4.965 0.252 1.00 0.26 H new ATOM 0 HA VAL A 31 7.566 -7.825 0.597 1.00 0.28 H new ATOM 0 HB VAL A 31 7.484 -7.853 -1.877 1.00 0.34 H new ATOM 0 HG11 VAL A 31 5.205 -6.911 -2.075 1.00 1.15 H new ATOM 0 HG12 VAL A 31 5.416 -7.831 -0.566 1.00 1.15 H new ATOM 0 HG13 VAL A 31 5.438 -6.052 -0.534 1.00 1.15 H new ATOM 0 HG21 VAL A 31 7.090 -5.766 -3.117 1.00 1.15 H new ATOM 0 HG22 VAL A 31 7.407 -4.834 -1.635 1.00 1.15 H new ATOM 0 HG23 VAL A 31 8.704 -5.808 -2.368 1.00 1.15 H new ATOM 290 N LYS A 32 10.136 -6.051 -0.300 1.00 0.24 N ATOM 291 CA LYS A 32 11.581 -6.067 -0.409 1.00 0.26 C ATOM 292 C LYS A 32 12.188 -5.041 0.534 1.00 0.31 C ATOM 293 O LYS A 32 11.840 -3.858 0.490 1.00 0.31 O ATOM 294 CB LYS A 32 12.036 -5.763 -1.833 1.00 0.30 C ATOM 295 CG LYS A 32 13.537 -5.910 -2.007 1.00 0.61 C ATOM 296 CD LYS A 32 13.980 -5.629 -3.430 1.00 1.14 C ATOM 297 CE LYS A 32 15.485 -5.788 -3.568 1.00 1.37 C ATOM 298 NZ LYS A 32 15.941 -7.141 -3.149 1.00 2.25 N ATOM 0 H LYS A 32 9.725 -5.117 -0.288 1.00 0.24 H new ATOM 0 HA LYS A 32 11.920 -7.068 -0.140 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.526 -6.433 -2.525 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.741 -4.747 -2.097 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.048 -5.228 -1.328 1.00 0.61 H new ATOM 0 HG3 LYS A 32 13.836 -6.920 -1.728 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.474 -6.310 -4.114 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.689 -4.617 -3.713 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.775 -5.612 -4.604 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.987 -5.032 -2.963 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.905 -7.308 -3.503 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.938 -7.202 -2.111 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.299 -7.860 -3.540 1.00 2.25 H new ATOM 415 N ARG A 41 16.970 0.548 -0.410 1.00 0.39 N ATOM 416 CA ARG A 41 15.761 1.144 -0.932 1.00 0.33 C ATOM 417 C ARG A 41 14.639 0.156 -0.693 1.00 0.28 C ATOM 418 O ARG A 41 14.809 -1.044 -0.909 1.00 0.36 O ATOM 419 CB ARG A 41 15.879 1.454 -2.425 1.00 0.39 C ATOM 420 CG ARG A 41 17.134 2.230 -2.792 1.00 1.16 C ATOM 421 CD ARG A 41 17.115 3.638 -2.220 1.00 1.48 C ATOM 422 NE ARG A 41 18.381 4.333 -2.446 1.00 2.15 N ATOM 423 CZ ARG A 41 18.488 5.622 -2.770 1.00 2.71 C ATOM 424 NH1 ARG A 41 17.401 6.358 -2.979 1.00 2.69 N ATOM 425 NH2 ARG A 41 19.688 6.169 -2.912 1.00 3.64 N ATOM 0 HA ARG A 41 15.571 2.092 -0.429 1.00 0.33 H new ATOM 0 HB2 ARG A 41 15.865 0.518 -2.983 1.00 0.39 H new ATOM 0 HB3 ARG A 41 15.005 2.025 -2.738 1.00 0.39 H new ATOM 0 HG2 ARG A 41 18.011 1.699 -2.422 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.226 2.280 -3.877 1.00 1.16 H new ATOM 0 HD2 ARG A 41 16.303 4.205 -2.676 1.00 1.48 H new ATOM 0 HD3 ARG A 41 16.911 3.593 -1.150 1.00 1.48 H new ATOM 0 HE ARG A 41 19.242 3.795 -2.349 1.00 2.15 H new ATOM 0 HH11 ARG A 41 16.476 5.937 -2.892 1.00 2.69 H new ATOM 0 HH12 ARG A 41 17.492 7.343 -3.226 1.00 2.69 H new ATOM 0 HH21 ARG A 41 20.526 5.604 -2.773 1.00 3.64 H new ATOM 0 HH22 ARG A 41 19.773 7.155 -3.160 1.00 3.64 H new ATOM 439 N PHE A 42 13.500 0.645 -0.260 1.00 0.23 N ATOM 440 CA PHE A 42 12.452 -0.232 0.209 1.00 0.24 C ATOM 441 C PHE A 42 11.298 -0.244 -0.766 1.00 0.19 C ATOM 442 O PHE A 42 10.868 0.799 -1.260 1.00 0.20 O ATOM 443 CB PHE A 42 11.968 0.207 1.593 1.00 0.32 C ATOM 444 CG PHE A 42 13.087 0.529 2.544 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.104 -0.383 2.785 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.126 1.753 3.190 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.135 -0.077 3.652 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.152 2.061 4.059 1.00 0.37 C ATOM 449 CZ PHE A 42 15.158 1.147 4.290 1.00 0.46 C ATOM 0 H PHE A 42 13.276 1.639 -0.223 1.00 0.23 H new ATOM 0 HA PHE A 42 12.856 -1.242 0.284 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.330 1.084 1.485 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.353 -0.584 2.022 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.090 -1.343 2.290 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.343 2.476 3.011 1.00 0.37 H new ATOM 0 HE1 PHE A 42 15.922 -0.795 3.831 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.167 3.018 4.559 1.00 0.37 H new ATOM 0 HZ PHE A 42 15.963 1.388 4.969 1.00 0.46 H new ATOM 459 N THR A 43 10.826 -1.437 -1.053 1.00 0.17 N ATOM 460 CA THR A 43 9.716 -1.636 -1.954 1.00 0.17 C ATOM 461 C THR A 43 8.638 -2.402 -1.209 1.00 0.17 C ATOM 462 O THR A 43 8.917 -3.447 -0.616 1.00 0.24 O ATOM 463 CB THR A 43 10.172 -2.421 -3.198 1.00 0.20 C ATOM 464 OG1 THR A 43 11.352 -1.809 -3.736 1.00 0.26 O ATOM 465 CG2 THR A 43 9.085 -2.447 -4.258 1.00 0.25 C ATOM 0 H THR A 43 11.205 -2.301 -0.665 1.00 0.17 H new ATOM 0 HA THR A 43 9.327 -0.675 -2.291 1.00 0.17 H new ATOM 0 HB THR A 43 10.383 -3.448 -2.901 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.647 -2.307 -4.527 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.435 -3.008 -5.125 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.193 -2.925 -3.853 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.846 -1.427 -4.559 1.00 0.25 H new ATOM 473 N PHE A 44 7.421 -1.891 -1.200 1.00 0.14 N ATOM 474 CA PHE A 44 6.381 -2.446 -0.362 1.00 0.12 C ATOM 475 C PHE A 44 5.062 -2.497 -1.138 1.00 0.13 C ATOM 476 O PHE A 44 4.865 -1.721 -2.074 1.00 0.16 O ATOM 477 CB PHE A 44 6.262 -1.583 0.910 1.00 0.14 C ATOM 478 CG PHE A 44 4.866 -1.383 1.395 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.206 -2.408 2.036 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.222 -0.172 1.234 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.927 -2.231 2.505 1.00 0.16 C ATOM 482 CE2 PHE A 44 2.945 0.009 1.708 1.00 0.17 C ATOM 483 CZ PHE A 44 2.266 -1.009 2.244 1.00 0.15 C ATOM 0 H PHE A 44 7.131 -1.092 -1.764 1.00 0.14 H new ATOM 0 HA PHE A 44 6.627 -3.467 -0.069 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.846 -2.048 1.705 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.708 -0.608 0.715 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.699 -3.360 2.171 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.726 0.640 0.731 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.434 -3.013 3.064 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.485 0.984 1.647 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.217 -0.899 2.477 1.00 0.15 H new ATOM 493 N GLY A 45 4.174 -3.411 -0.756 1.00 0.13 N ATOM 494 CA GLY A 45 2.887 -3.527 -1.411 1.00 0.17 C ATOM 495 C GLY A 45 1.743 -3.490 -0.420 1.00 0.15 C ATOM 496 O GLY A 45 1.801 -4.148 0.619 1.00 0.15 O ATOM 0 H GLY A 45 4.327 -4.077 0.001 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.771 -2.716 -2.130 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.849 -4.459 -1.974 1.00 0.17 H new ATOM 500 N VAL A 46 0.686 -2.761 -0.755 1.00 0.15 N ATOM 501 CA VAL A 46 -0.445 -2.582 0.152 1.00 0.15 C ATOM 502 C VAL A 46 -1.613 -3.386 -0.361 1.00 0.14 C ATOM 503 O VAL A 46 -1.714 -3.631 -1.564 1.00 0.19 O ATOM 504 CB VAL A 46 -0.940 -1.120 0.222 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.544 -0.821 1.583 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.153 -0.135 -0.120 1.00 0.76 C ATOM 0 H VAL A 46 0.587 -2.282 -1.650 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.100 -2.895 1.138 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.719 -1.003 -0.531 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.886 0.214 1.610 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.388 -1.487 1.761 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.792 -0.975 2.357 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.239 0.880 -0.058 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.978 -0.248 0.583 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.510 -0.325 -1.132 1.00 0.76 H new ATOM 516 N ARG A 47 -2.504 -3.783 0.520 1.00 0.15 N ATOM 517 CA ARG A 47 -3.724 -4.430 0.113 1.00 0.18 C ATOM 518 C ARG A 47 -4.837 -3.981 1.035 1.00 0.15 C ATOM 519 O ARG A 47 -4.601 -3.688 2.212 1.00 0.19 O ATOM 520 CB ARG A 47 -3.577 -5.958 0.130 1.00 0.33 C ATOM 521 CG ARG A 47 -2.893 -6.500 1.365 1.00 0.66 C ATOM 522 CD ARG A 47 -2.464 -7.942 1.171 1.00 1.02 C ATOM 523 NE ARG A 47 -1.818 -8.489 2.360 1.00 1.43 N ATOM 524 CZ ARG A 47 -0.818 -9.369 2.331 1.00 1.85 C ATOM 525 NH1 ARG A 47 -0.303 -9.766 1.173 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.327 -9.848 3.466 1.00 2.62 N ATOM 0 H ARG A 47 -2.402 -3.667 1.528 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.960 -4.147 -0.913 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.566 -6.408 0.049 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -3.013 -6.268 -0.750 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.022 -5.888 1.599 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.569 -6.431 2.217 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -3.335 -8.548 0.921 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -1.779 -8.005 0.326 1.00 1.02 H new ATOM 0 HE ARG A 47 -2.154 -8.178 3.272 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -0.673 -9.397 0.297 1.00 1.99 H new ATOM 0 HH12 ARG A 47 0.462 -10.440 1.160 1.00 1.99 H new ATOM 0 HH21 ARG A 47 -0.715 -9.543 4.359 1.00 2.62 H new ATOM 0 HH22 ARG A 47 0.439 -10.522 3.446 1.00 2.62 H new ATOM 540 N VAL A 48 -6.027 -3.884 0.488 1.00 0.13 N ATOM 541 CA VAL A 48 -7.201 -3.509 1.256 1.00 0.13 C ATOM 542 C VAL A 48 -8.283 -4.563 1.085 1.00 0.12 C ATOM 543 O VAL A 48 -8.348 -5.225 0.051 1.00 0.13 O ATOM 544 CB VAL A 48 -7.729 -2.133 0.804 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.048 -1.800 1.470 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.711 -1.046 1.099 1.00 0.22 C ATOM 0 H VAL A 48 -6.212 -4.062 -0.499 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.924 -3.443 2.308 1.00 0.13 H new ATOM 0 HB VAL A 48 -7.894 -2.183 -0.272 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.391 -0.823 1.129 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.788 -2.556 1.209 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.915 -1.780 2.552 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.103 -0.083 0.773 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.514 -1.013 2.171 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.785 -1.261 0.566 1.00 0.22 H new ATOM 556 N ASN A 49 -9.125 -4.728 2.094 1.00 0.13 N ATOM 557 CA ASN A 49 -10.179 -5.719 2.027 1.00 0.15 C ATOM 558 C ASN A 49 -11.444 -5.085 1.466 1.00 0.16 C ATOM 559 O ASN A 49 -12.314 -4.628 2.204 1.00 0.18 O ATOM 560 CB ASN A 49 -10.451 -6.334 3.397 1.00 0.20 C ATOM 561 CG ASN A 49 -11.429 -7.490 3.317 1.00 0.66 C ATOM 562 OD1 ASN A 49 -12.640 -7.305 3.427 1.00 1.59 O ATOM 563 ND2 ASN A 49 -10.911 -8.692 3.121 1.00 1.21 N ATOM 0 H ASN A 49 -9.097 -4.191 2.961 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.855 -6.522 1.365 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.513 -6.682 3.831 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.847 -5.570 4.065 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -11.522 -9.506 3.056 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -9.901 -8.804 3.035 1.00 1.21 H new ATOM 570 N THR A 50 -11.502 -5.047 0.152 1.00 0.17 N ATOM 571 CA THR A 50 -12.648 -4.467 -0.532 1.00 0.21 C ATOM 572 C THR A 50 -13.841 -5.384 -0.382 1.00 0.25 C ATOM 573 O THR A 50 -13.881 -6.469 -0.937 1.00 0.33 O ATOM 574 CB THR A 50 -12.378 -4.151 -2.018 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.905 -5.314 -2.716 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.364 -3.026 -2.148 1.00 0.29 C ATOM 0 H THR A 50 -10.775 -5.408 -0.466 1.00 0.17 H new ATOM 0 HA THR A 50 -12.856 -3.507 -0.060 1.00 0.21 H new ATOM 0 HB THR A 50 -13.320 -3.836 -2.467 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.456 -5.914 -2.085 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.186 -2.817 -3.203 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.750 -2.131 -1.660 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.428 -3.323 -1.674 1.00 0.29 H new ATOM 584 N SER A 51 -14.794 -4.924 0.400 1.00 0.25 N ATOM 585 CA SER A 51 -15.927 -5.721 0.844 1.00 0.30 C ATOM 586 C SER A 51 -16.663 -6.448 -0.291 1.00 0.33 C ATOM 587 O SER A 51 -17.336 -7.450 -0.052 1.00 0.42 O ATOM 588 CB SER A 51 -16.875 -4.798 1.596 1.00 0.35 C ATOM 589 OG SER A 51 -17.267 -3.701 0.785 1.00 1.32 O ATOM 0 H SER A 51 -14.807 -3.968 0.754 1.00 0.25 H new ATOM 0 HA SER A 51 -15.549 -6.516 1.487 1.00 0.30 H new ATOM 0 HB2 SER A 51 -17.757 -5.355 1.911 1.00 0.35 H new ATOM 0 HB3 SER A 51 -16.390 -4.431 2.500 1.00 0.35 H new ATOM 0 HG SER A 51 -17.877 -3.123 1.289 1.00 1.32 H new ATOM 595 N ASP A 52 -16.534 -5.960 -1.517 1.00 0.33 N ATOM 596 CA ASP A 52 -17.238 -6.556 -2.647 1.00 0.41 C ATOM 597 C ASP A 52 -16.400 -7.624 -3.359 1.00 0.31 C ATOM 598 O ASP A 52 -16.939 -8.415 -4.133 1.00 0.37 O ATOM 599 CB ASP A 52 -17.652 -5.474 -3.647 1.00 0.64 C ATOM 600 CG ASP A 52 -16.489 -4.955 -4.468 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.557 -4.373 -3.876 1.00 0.85 O ATOM 602 OD2 ASP A 52 -16.505 -5.122 -5.707 1.00 1.30 O ATOM 0 H ASP A 52 -15.952 -5.157 -1.755 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.125 -7.046 -2.246 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -18.412 -5.877 -4.317 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.109 -4.644 -3.108 1.00 0.64 H new ATOM 607 N ARG A 53 -15.092 -7.660 -3.107 1.00 0.28 N ATOM 608 CA ARG A 53 -14.214 -8.616 -3.792 1.00 0.28 C ATOM 609 C ARG A 53 -13.223 -9.272 -2.828 1.00 0.24 C ATOM 610 O ARG A 53 -12.956 -10.471 -2.919 1.00 0.29 O ATOM 611 CB ARG A 53 -13.448 -7.931 -4.930 1.00 0.42 C ATOM 612 CG ARG A 53 -14.293 -7.663 -6.164 1.00 1.14 C ATOM 613 CD ARG A 53 -13.478 -7.016 -7.272 1.00 1.45 C ATOM 614 NE ARG A 53 -14.231 -6.924 -8.525 1.00 2.15 N ATOM 615 CZ ARG A 53 -13.975 -6.039 -9.488 1.00 2.81 C ATOM 616 NH1 ARG A 53 -13.014 -5.138 -9.330 1.00 3.05 N ATOM 617 NH2 ARG A 53 -14.685 -6.048 -10.608 1.00 3.68 N ATOM 0 H ARG A 53 -14.619 -7.048 -2.443 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.854 -9.396 -4.205 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -13.043 -6.987 -4.566 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.599 -8.554 -5.211 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -14.719 -8.600 -6.524 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -15.128 -7.014 -5.900 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -13.170 -6.018 -6.960 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -12.568 -7.593 -7.437 1.00 1.45 H new ATOM 0 HE ARG A 53 -15.000 -7.579 -8.670 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -12.468 -5.121 -8.469 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -12.822 -4.463 -10.070 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -15.430 -6.734 -10.734 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -14.487 -5.369 -11.343 1.00 3.68 H new ATOM 631 N GLY A 54 -12.683 -8.483 -1.913 1.00 0.18 N ATOM 632 CA GLY A 54 -11.747 -8.995 -0.939 1.00 0.19 C ATOM 633 C GLY A 54 -10.415 -8.280 -0.974 1.00 0.17 C ATOM 634 O GLY A 54 -10.338 -7.114 -1.370 1.00 0.17 O ATOM 0 H GLY A 54 -12.880 -7.486 -1.829 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.179 -8.901 0.057 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.588 -10.058 -1.118 1.00 0.19 H new ATOM 638 N TRP A 55 -9.378 -8.976 -0.535 1.00 0.18 N ATOM 639 CA TRP A 55 -8.028 -8.432 -0.542 1.00 0.18 C ATOM 640 C TRP A 55 -7.605 -8.020 -1.948 1.00 0.19 C ATOM 641 O TRP A 55 -7.630 -8.819 -2.886 1.00 0.24 O ATOM 642 CB TRP A 55 -7.031 -9.435 0.039 1.00 0.24 C ATOM 643 CG TRP A 55 -6.948 -9.395 1.536 1.00 0.26 C ATOM 644 CD1 TRP A 55 -7.216 -10.410 2.408 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.571 -8.272 2.338 1.00 0.24 C ATOM 646 NE1 TRP A 55 -7.022 -9.984 3.700 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.626 -8.675 3.679 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.191 -6.967 2.050 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -6.313 -7.809 4.725 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.882 -6.115 3.088 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.943 -6.537 4.411 1.00 0.27 C ATOM 0 H TRP A 55 -9.446 -9.925 -0.167 1.00 0.18 H new ATOM 0 HA TRP A 55 -8.030 -7.542 0.087 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.314 -10.440 -0.275 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.043 -9.237 -0.377 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -7.534 -11.402 2.124 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -7.152 -10.551 4.538 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.139 -6.625 1.027 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -6.362 -8.137 5.753 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.587 -5.099 2.869 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.693 -5.845 5.202 1.00 0.27 H new ATOM 662 N THR A 56 -7.233 -6.760 -2.075 1.00 0.18 N ATOM 663 CA THR A 56 -6.817 -6.202 -3.348 1.00 0.22 C ATOM 664 C THR A 56 -5.424 -6.686 -3.723 1.00 0.26 C ATOM 665 O THR A 56 -4.622 -7.027 -2.852 1.00 0.36 O ATOM 666 CB THR A 56 -6.809 -4.665 -3.296 1.00 0.22 C ATOM 667 OG1 THR A 56 -5.963 -4.213 -2.230 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.214 -4.120 -3.099 1.00 0.24 C ATOM 0 H THR A 56 -7.211 -6.096 -1.301 1.00 0.18 H new ATOM 0 HA THR A 56 -7.533 -6.537 -4.099 1.00 0.22 H new ATOM 0 HB THR A 56 -6.424 -4.296 -4.247 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.049 -3.242 -2.134 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.180 -3.031 -3.066 1.00 0.24 H new ATOM 0 HG22 THR A 56 -8.847 -4.438 -3.927 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.623 -4.499 -2.163 1.00 0.24 H new ATOM 676 N ASP A 57 -5.152 -6.733 -5.019 1.00 0.30 N ATOM 677 CA ASP A 57 -3.811 -7.035 -5.499 1.00 0.34 C ATOM 678 C ASP A 57 -2.851 -5.959 -5.014 1.00 0.23 C ATOM 679 O ASP A 57 -3.124 -4.765 -5.144 1.00 0.35 O ATOM 680 CB ASP A 57 -3.775 -7.145 -7.027 1.00 0.49 C ATOM 681 CG ASP A 57 -4.237 -5.883 -7.728 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.464 -5.658 -7.808 1.00 0.98 O ATOM 683 OD2 ASP A 57 -3.379 -5.113 -8.210 1.00 1.84 O ATOM 0 H ASP A 57 -5.839 -6.567 -5.755 1.00 0.30 H new ATOM 0 HA ASP A 57 -3.505 -8.002 -5.099 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -2.758 -7.378 -7.344 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -4.405 -7.978 -7.340 1.00 0.49 H new ATOM 688 N GLU A 58 -1.754 -6.402 -4.416 1.00 0.27 N ATOM 689 CA GLU A 58 -0.811 -5.509 -3.766 1.00 0.27 C ATOM 690 C GLU A 58 -0.387 -4.357 -4.646 1.00 0.23 C ATOM 691 O GLU A 58 0.108 -4.540 -5.759 1.00 0.28 O ATOM 692 CB GLU A 58 0.428 -6.253 -3.303 1.00 0.42 C ATOM 693 CG GLU A 58 0.355 -6.709 -1.863 1.00 0.44 C ATOM 694 CD GLU A 58 -0.304 -8.064 -1.714 1.00 0.67 C ATOM 695 OE1 GLU A 58 -1.529 -8.164 -1.897 1.00 1.00 O ATOM 696 OE2 GLU A 58 0.406 -9.045 -1.421 1.00 0.83 O ATOM 0 H GLU A 58 -1.495 -7.387 -4.369 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.342 -5.103 -2.905 1.00 0.27 H new ATOM 0 HB2 GLU A 58 0.581 -7.122 -3.944 1.00 0.42 H new ATOM 0 HB3 GLU A 58 1.298 -5.608 -3.428 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.362 -6.751 -1.448 1.00 0.44 H new ATOM 0 HG3 GLU A 58 -0.200 -5.973 -1.280 1.00 0.44 H new ATOM 703 N CYS A 59 -0.579 -3.172 -4.111 1.00 0.19 N ATOM 704 CA CYS A 59 -0.147 -1.950 -4.757 1.00 0.20 C ATOM 705 C CYS A 59 1.294 -1.672 -4.368 1.00 0.17 C ATOM 706 O CYS A 59 1.570 -1.208 -3.261 1.00 0.17 O ATOM 707 CB CYS A 59 -1.043 -0.782 -4.343 1.00 0.27 C ATOM 708 SG CYS A 59 -2.802 -1.068 -4.641 1.00 0.36 S ATOM 0 H CYS A 59 -1.040 -3.027 -3.213 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.219 -2.065 -5.839 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.892 -0.579 -3.283 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.733 0.111 -4.886 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.257 -0.162 -5.455 1.00 0.36 H new ATOM 714 N ILE A 60 2.207 -1.997 -5.265 1.00 0.18 N ATOM 715 CA ILE A 60 3.621 -1.857 -4.999 1.00 0.16 C ATOM 716 C ILE A 60 4.078 -0.427 -5.255 1.00 0.16 C ATOM 717 O ILE A 60 3.892 0.107 -6.351 1.00 0.18 O ATOM 718 CB ILE A 60 4.431 -2.826 -5.884 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.035 -4.276 -5.605 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.918 -2.627 -5.673 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.464 -4.763 -4.247 1.00 0.74 C ATOM 0 H ILE A 60 1.988 -2.363 -6.192 1.00 0.18 H new ATOM 0 HA ILE A 60 3.794 -2.099 -3.950 1.00 0.16 H new ATOM 0 HB ILE A 60 4.201 -2.606 -6.927 1.00 0.21 H new ATOM 0 HG12 ILE A 60 2.953 -4.372 -5.692 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.474 -4.918 -6.368 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.471 -3.320 -6.307 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.189 -1.603 -5.932 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.165 -2.814 -4.628 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.151 -5.799 -4.116 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.549 -4.699 -4.163 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.004 -4.145 -3.477 1.00 0.74 H new ATOM 733 N GLY A 61 4.672 0.183 -4.240 1.00 0.16 N ATOM 734 CA GLY A 61 5.173 1.534 -4.371 1.00 0.20 C ATOM 735 C GLY A 61 6.554 1.569 -4.987 1.00 0.21 C ATOM 736 O GLY A 61 7.096 0.529 -5.371 1.00 0.23 O ATOM 0 H GLY A 61 4.816 -0.238 -3.322 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.487 2.117 -4.986 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.202 2.007 -3.389 1.00 0.20 H new ATOM 740 N GLU A 62 7.132 2.755 -5.070 1.00 0.27 N ATOM 741 CA GLU A 62 8.448 2.920 -5.662 1.00 0.31 C ATOM 742 C GLU A 62 9.529 2.703 -4.609 1.00 0.25 C ATOM 743 O GLU A 62 9.299 2.949 -3.423 1.00 0.29 O ATOM 744 CB GLU A 62 8.576 4.309 -6.281 1.00 0.47 C ATOM 745 CG GLU A 62 8.414 5.414 -5.271 1.00 0.79 C ATOM 746 CD GLU A 62 8.657 6.792 -5.850 1.00 1.07 C ATOM 747 OE1 GLU A 62 9.822 7.242 -5.851 1.00 1.37 O ATOM 748 OE2 GLU A 62 7.686 7.437 -6.300 1.00 1.32 O ATOM 0 H GLU A 62 6.709 3.620 -4.734 1.00 0.27 H new ATOM 0 HA GLU A 62 8.577 2.177 -6.449 1.00 0.31 H new ATOM 0 HB2 GLU A 62 9.551 4.400 -6.760 1.00 0.47 H new ATOM 0 HB3 GLU A 62 7.825 4.424 -7.063 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.407 5.374 -4.856 1.00 0.79 H new ATOM 0 HG3 GLU A 62 9.106 5.247 -4.445 1.00 0.79 H new ATOM 755 N PRO A 63 10.705 2.202 -5.026 1.00 0.24 N ATOM 756 CA PRO A 63 11.853 2.020 -4.132 1.00 0.24 C ATOM 757 C PRO A 63 12.183 3.301 -3.374 1.00 0.21 C ATOM 758 O PRO A 63 12.681 4.269 -3.953 1.00 0.24 O ATOM 759 CB PRO A 63 12.994 1.652 -5.083 1.00 0.32 C ATOM 760 CG PRO A 63 12.320 1.052 -6.268 1.00 0.51 C ATOM 761 CD PRO A 63 11.002 1.760 -6.401 1.00 0.30 C ATOM 0 HA PRO A 63 11.666 1.266 -3.367 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.576 2.530 -5.361 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.683 0.946 -4.620 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.924 1.181 -7.166 1.00 0.51 H new ATOM 0 HG3 PRO A 63 12.175 -0.020 -6.132 1.00 0.51 H new ATOM 0 HD2 PRO A 63 11.068 2.604 -7.088 1.00 0.30 H new ATOM 0 HD3 PRO A 63 10.227 1.096 -6.785 1.00 0.30 H new ATOM 769 N MET A 64 11.904 3.302 -2.081 1.00 0.19 N ATOM 770 CA MET A 64 12.053 4.495 -1.262 1.00 0.20 C ATOM 771 C MET A 64 13.234 4.360 -0.314 1.00 0.21 C ATOM 772 O MET A 64 13.503 3.281 0.197 1.00 0.26 O ATOM 773 CB MET A 64 10.776 4.745 -0.460 1.00 0.24 C ATOM 774 CG MET A 64 9.671 5.410 -1.260 1.00 0.32 C ATOM 775 SD MET A 64 10.123 7.072 -1.787 1.00 0.62 S ATOM 776 CE MET A 64 8.575 7.646 -2.473 1.00 0.67 C ATOM 0 H MET A 64 11.570 2.483 -1.572 1.00 0.19 H new ATOM 0 HA MET A 64 12.236 5.340 -1.926 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.410 3.794 -0.072 1.00 0.24 H new ATOM 0 HB3 MET A 64 11.015 5.370 0.401 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.442 4.802 -2.135 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.764 5.455 -0.657 1.00 0.32 H new ATOM 0 HE1 MET A 64 8.769 8.438 -3.197 1.00 0.67 H new ATOM 0 HE2 MET A 64 8.067 6.818 -2.968 1.00 0.67 H new ATOM 0 HE3 MET A 64 7.944 8.033 -1.673 1.00 0.67 H new ATOM 786 N PRO A 65 13.954 5.461 -0.068 1.00 0.23 N ATOM 787 CA PRO A 65 15.109 5.465 0.828 1.00 0.26 C ATOM 788 C PRO A 65 14.719 5.614 2.298 1.00 0.25 C ATOM 789 O PRO A 65 15.576 5.845 3.153 1.00 0.27 O ATOM 790 CB PRO A 65 15.891 6.687 0.356 1.00 0.31 C ATOM 791 CG PRO A 65 14.843 7.636 -0.114 1.00 0.32 C ATOM 792 CD PRO A 65 13.718 6.792 -0.661 1.00 0.29 C ATOM 0 HA PRO A 65 15.666 4.529 0.787 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.483 7.117 1.164 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.584 6.431 -0.446 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.494 8.265 0.705 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.238 8.302 -0.882 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.744 7.190 -0.375 1.00 0.29 H new ATOM 0 HD3 PRO A 65 13.740 6.754 -1.750 1.00 0.29 H new ATOM 800 N SER A 66 13.427 5.503 2.593 1.00 0.23 N ATOM 801 CA SER A 66 12.937 5.594 3.960 1.00 0.24 C ATOM 802 C SER A 66 11.633 4.805 4.087 1.00 0.22 C ATOM 803 O SER A 66 10.771 4.873 3.207 1.00 0.20 O ATOM 804 CB SER A 66 12.708 7.059 4.342 1.00 0.29 C ATOM 805 OG SER A 66 13.890 7.824 4.172 1.00 1.30 O ATOM 0 H SER A 66 12.698 5.349 1.896 1.00 0.23 H new ATOM 0 HA SER A 66 13.679 5.172 4.637 1.00 0.24 H new ATOM 0 HB2 SER A 66 11.910 7.477 3.729 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.378 7.120 5.379 1.00 0.29 H new ATOM 0 HG SER A 66 13.715 8.756 4.421 1.00 1.30 H new ATOM 811 N VAL A 67 11.495 4.067 5.186 1.00 0.25 N ATOM 812 CA VAL A 67 10.366 3.152 5.368 1.00 0.26 C ATOM 813 C VAL A 67 9.044 3.893 5.541 1.00 0.25 C ATOM 814 O VAL A 67 7.980 3.351 5.238 1.00 0.29 O ATOM 815 CB VAL A 67 10.572 2.212 6.578 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.686 1.220 6.304 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.873 3.005 7.841 1.00 1.08 C ATOM 0 H VAL A 67 12.151 4.083 5.967 1.00 0.25 H new ATOM 0 HA VAL A 67 10.322 2.558 4.455 1.00 0.26 H new ATOM 0 HB VAL A 67 9.645 1.661 6.733 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.814 0.569 7.168 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.431 0.619 5.431 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.615 1.759 6.115 1.00 1.14 H new ATOM 0 HG21 VAL A 67 11.013 2.319 8.676 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.781 3.590 7.695 1.00 1.08 H new ATOM 0 HG23 VAL A 67 10.041 3.675 8.057 1.00 1.08 H new ATOM 827 N LYS A 68 9.110 5.128 6.025 1.00 0.29 N ATOM 828 CA LYS A 68 7.902 5.914 6.251 1.00 0.32 C ATOM 829 C LYS A 68 7.301 6.385 4.934 1.00 0.30 C ATOM 830 O LYS A 68 6.082 6.351 4.751 1.00 0.33 O ATOM 831 CB LYS A 68 8.193 7.119 7.148 1.00 0.41 C ATOM 832 CG LYS A 68 8.603 6.748 8.561 1.00 1.12 C ATOM 833 CD LYS A 68 8.751 7.985 9.431 1.00 1.56 C ATOM 834 CE LYS A 68 9.197 7.629 10.839 1.00 2.37 C ATOM 835 NZ LYS A 68 8.249 6.699 11.508 1.00 2.82 N ATOM 0 H LYS A 68 9.979 5.604 6.267 1.00 0.29 H new ATOM 0 HA LYS A 68 7.181 5.269 6.753 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.986 7.714 6.695 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.305 7.750 7.191 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.858 6.081 8.996 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.546 6.201 8.538 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.475 8.663 8.980 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.800 8.516 9.473 1.00 1.56 H new ATOM 0 HE2 LYS A 68 10.186 7.172 10.801 1.00 2.37 H new ATOM 0 HE3 LYS A 68 9.289 8.540 11.431 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 8.475 6.642 12.521 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 7.277 7.050 11.390 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 8.331 5.754 11.081 1.00 2.82 H new ATOM 849 N LYS A 69 8.151 6.816 4.008 1.00 0.29 N ATOM 850 CA LYS A 69 7.673 7.297 2.722 1.00 0.32 C ATOM 851 C LYS A 69 7.406 6.124 1.783 1.00 0.24 C ATOM 852 O LYS A 69 6.707 6.271 0.780 1.00 0.24 O ATOM 853 CB LYS A 69 8.642 8.313 2.103 1.00 0.47 C ATOM 854 CG LYS A 69 9.998 7.752 1.728 1.00 0.57 C ATOM 855 CD LYS A 69 11.058 8.852 1.670 1.00 0.45 C ATOM 856 CE LYS A 69 10.642 10.017 0.778 1.00 0.90 C ATOM 857 NZ LYS A 69 10.841 9.734 -0.668 1.00 1.36 N ATOM 0 H LYS A 69 9.164 6.841 4.124 1.00 0.29 H new ATOM 0 HA LYS A 69 6.731 7.821 2.883 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.181 8.737 1.211 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.786 9.132 2.807 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.295 6.996 2.455 1.00 0.57 H new ATOM 0 HG3 LYS A 69 9.933 7.255 0.760 1.00 0.57 H new ATOM 0 HD2 LYS A 69 11.250 9.221 2.678 1.00 0.45 H new ATOM 0 HD3 LYS A 69 11.993 8.432 1.301 1.00 0.45 H new ATOM 0 HE2 LYS A 69 9.592 10.249 0.957 1.00 0.90 H new ATOM 0 HE3 LYS A 69 11.216 10.902 1.053 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 10.279 10.402 -1.233 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 11.848 9.840 -0.907 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 10.536 8.762 -0.877 1.00 1.36 H new ATOM 871 N ALA A 70 7.971 4.961 2.117 1.00 0.21 N ATOM 872 CA ALA A 70 7.721 3.737 1.364 1.00 0.19 C ATOM 873 C ALA A 70 6.236 3.392 1.351 1.00 0.16 C ATOM 874 O ALA A 70 5.616 3.348 0.287 1.00 0.17 O ATOM 875 CB ALA A 70 8.529 2.583 1.945 1.00 0.21 C ATOM 0 H ALA A 70 8.606 4.845 2.907 1.00 0.21 H new ATOM 0 HA ALA A 70 8.037 3.904 0.334 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.332 1.676 1.373 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.592 2.821 1.894 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.242 2.425 2.985 1.00 0.21 H new ATOM 881 N LYS A 71 5.662 3.148 2.536 1.00 0.15 N ATOM 882 CA LYS A 71 4.247 2.852 2.652 1.00 0.17 C ATOM 883 C LYS A 71 3.403 3.963 2.042 1.00 0.16 C ATOM 884 O LYS A 71 2.430 3.696 1.342 1.00 0.17 O ATOM 885 CB LYS A 71 3.868 2.596 4.114 1.00 0.29 C ATOM 886 CG LYS A 71 4.222 3.730 5.049 1.00 0.92 C ATOM 887 CD LYS A 71 3.033 4.646 5.330 1.00 1.29 C ATOM 888 CE LYS A 71 1.963 3.965 6.177 1.00 1.99 C ATOM 889 NZ LYS A 71 2.422 3.713 7.569 1.00 2.42 N ATOM 0 H LYS A 71 6.165 3.152 3.423 1.00 0.15 H new ATOM 0 HA LYS A 71 4.040 1.942 2.089 1.00 0.17 H new ATOM 0 HB2 LYS A 71 2.795 2.411 4.173 1.00 0.29 H new ATOM 0 HB3 LYS A 71 4.367 1.689 4.454 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.592 3.320 5.989 1.00 0.92 H new ATOM 0 HG3 LYS A 71 5.033 4.315 4.615 1.00 0.92 H new ATOM 0 HD2 LYS A 71 3.382 5.543 5.842 1.00 1.29 H new ATOM 0 HD3 LYS A 71 2.595 4.968 4.385 1.00 1.29 H new ATOM 0 HE2 LYS A 71 1.069 4.588 6.199 1.00 1.99 H new ATOM 0 HE3 LYS A 71 1.682 3.020 5.713 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 1.619 3.391 8.146 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 3.160 2.980 7.564 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 2.808 4.591 7.971 1.00 2.42 H new ATOM 903 N ASP A 72 3.793 5.201 2.313 1.00 0.19 N ATOM 904 CA ASP A 72 3.126 6.376 1.756 1.00 0.24 C ATOM 905 C ASP A 72 3.024 6.314 0.231 1.00 0.22 C ATOM 906 O ASP A 72 1.960 6.574 -0.335 1.00 0.23 O ATOM 907 CB ASP A 72 3.874 7.640 2.178 1.00 0.32 C ATOM 908 CG ASP A 72 3.252 8.900 1.617 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.187 9.309 2.117 1.00 0.99 O ATOM 910 OD2 ASP A 72 3.820 9.477 0.667 1.00 2.01 O ATOM 0 H ASP A 72 4.579 5.422 2.924 1.00 0.19 H new ATOM 0 HA ASP A 72 2.109 6.396 2.149 1.00 0.24 H new ATOM 0 HB2 ASP A 72 3.891 7.701 3.266 1.00 0.32 H new ATOM 0 HB3 ASP A 72 4.910 7.572 1.846 1.00 0.32 H new ATOM 915 N SER A 73 4.122 5.964 -0.429 1.00 0.21 N ATOM 916 CA SER A 73 4.150 5.887 -1.885 1.00 0.24 C ATOM 917 C SER A 73 3.187 4.823 -2.399 1.00 0.20 C ATOM 918 O SER A 73 2.435 5.052 -3.345 1.00 0.24 O ATOM 919 CB SER A 73 5.572 5.578 -2.361 1.00 0.30 C ATOM 920 OG SER A 73 5.629 5.441 -3.770 1.00 1.14 O ATOM 0 H SER A 73 5.006 5.729 0.022 1.00 0.21 H new ATOM 0 HA SER A 73 3.834 6.851 -2.284 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.244 6.375 -2.044 1.00 0.30 H new ATOM 0 HB3 SER A 73 5.923 4.660 -1.890 1.00 0.30 H new ATOM 0 HG SER A 73 5.650 6.329 -4.184 1.00 1.14 H new ATOM 926 N ALA A 74 3.204 3.664 -1.771 1.00 0.16 N ATOM 927 CA ALA A 74 2.345 2.575 -2.196 1.00 0.17 C ATOM 928 C ALA A 74 0.882 2.915 -1.914 1.00 0.16 C ATOM 929 O ALA A 74 -0.004 2.648 -2.725 1.00 0.17 O ATOM 930 CB ALA A 74 2.753 1.293 -1.498 1.00 0.18 C ATOM 0 H ALA A 74 3.799 3.452 -0.970 1.00 0.16 H new ATOM 0 HA ALA A 74 2.455 2.429 -3.271 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.104 0.480 -1.822 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.786 1.055 -1.750 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.663 1.421 -0.419 1.00 0.18 H new ATOM 936 N ALA A 75 0.653 3.518 -0.750 1.00 0.18 N ATOM 937 CA ALA A 75 -0.668 3.971 -0.341 1.00 0.21 C ATOM 938 C ALA A 75 -1.280 4.941 -1.350 1.00 0.21 C ATOM 939 O ALA A 75 -2.476 4.886 -1.605 1.00 0.24 O ATOM 940 CB ALA A 75 -0.603 4.619 1.035 1.00 0.26 C ATOM 0 H ALA A 75 1.383 3.706 -0.063 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.312 3.093 -0.297 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.599 4.953 1.327 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.235 3.894 1.761 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.072 5.475 1.003 1.00 0.26 H new ATOM 946 N VAL A 76 -0.470 5.819 -1.948 1.00 0.21 N ATOM 947 CA VAL A 76 -0.995 6.816 -2.878 1.00 0.25 C ATOM 948 C VAL A 76 -1.442 6.155 -4.182 1.00 0.20 C ATOM 949 O VAL A 76 -2.332 6.652 -4.875 1.00 0.21 O ATOM 950 CB VAL A 76 0.028 7.935 -3.165 1.00 0.36 C ATOM 951 CG1 VAL A 76 1.005 7.530 -4.247 1.00 0.77 C ATOM 952 CG2 VAL A 76 -0.679 9.228 -3.533 1.00 0.83 C ATOM 0 H VAL A 76 0.539 5.858 -1.806 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.860 7.278 -2.401 1.00 0.25 H new ATOM 0 HB VAL A 76 0.599 8.103 -2.252 1.00 0.36 H new ATOM 0 HG11 VAL A 76 1.710 8.342 -4.423 1.00 0.77 H new ATOM 0 HG12 VAL A 76 1.548 6.639 -3.932 1.00 0.77 H new ATOM 0 HG13 VAL A 76 0.461 7.316 -5.167 1.00 0.77 H new ATOM 0 HG21 VAL A 76 0.061 10.004 -3.731 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -1.286 9.070 -4.424 1.00 0.83 H new ATOM 0 HG23 VAL A 76 -1.319 9.540 -2.708 1.00 0.83 H new ATOM 962 N LEU A 77 -0.823 5.023 -4.494 1.00 0.19 N ATOM 963 CA LEU A 77 -1.219 4.219 -5.639 1.00 0.21 C ATOM 964 C LEU A 77 -2.458 3.407 -5.283 1.00 0.22 C ATOM 965 O LEU A 77 -3.305 3.112 -6.127 1.00 0.28 O ATOM 966 CB LEU A 77 -0.075 3.287 -6.039 1.00 0.26 C ATOM 967 CG LEU A 77 1.257 3.981 -6.333 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.340 2.955 -6.609 1.00 0.39 C ATOM 969 CD2 LEU A 77 1.120 4.936 -7.507 1.00 0.39 C ATOM 0 H LEU A 77 -0.039 4.641 -3.965 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.449 4.872 -6.481 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.079 2.563 -5.239 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.377 2.726 -6.923 1.00 0.26 H new ATOM 0 HG LEU A 77 1.541 4.559 -5.454 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.281 3.465 -6.816 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.461 2.311 -5.738 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.058 2.351 -7.471 1.00 0.39 H new ATOM 0 HD21 LEU A 77 2.079 5.418 -7.698 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.810 4.382 -8.393 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.373 5.695 -7.274 1.00 0.39 H new ATOM 981 N LEU A 78 -2.542 3.048 -4.011 1.00 0.22 N ATOM 982 CA LEU A 78 -3.694 2.353 -3.459 1.00 0.27 C ATOM 983 C LEU A 78 -4.922 3.261 -3.472 1.00 0.27 C ATOM 984 O LEU A 78 -6.046 2.812 -3.704 1.00 0.29 O ATOM 985 CB LEU A 78 -3.364 1.923 -2.037 1.00 0.36 C ATOM 986 CG LEU A 78 -4.507 1.306 -1.246 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.821 -0.093 -1.757 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.147 1.287 0.231 1.00 0.81 C ATOM 0 H LEU A 78 -1.807 3.232 -3.328 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.922 1.476 -4.065 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.546 1.204 -2.076 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.998 2.793 -1.491 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.405 1.910 -1.379 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.641 -0.516 -1.178 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -5.108 -0.041 -2.807 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.939 -0.725 -1.652 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.965 0.845 0.799 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.243 0.696 0.378 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -3.974 2.306 0.577 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.694 4.541 -3.215 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.755 5.537 -3.278 1.00 0.38 C ATOM 1002 C LEU A 79 -6.343 5.616 -4.683 1.00 0.34 C ATOM 1003 O LEU A 79 -7.499 6.001 -4.857 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.233 6.909 -2.841 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.492 7.285 -1.376 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -6.983 7.448 -1.120 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.904 6.242 -0.436 1.00 1.08 C ATOM 0 H LEU A 79 -3.780 4.916 -2.960 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.546 5.232 -2.593 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.158 6.942 -3.021 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.686 7.669 -3.477 1.00 0.48 H new ATOM 0 HG LEU A 79 -5.000 8.238 -1.180 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -7.146 7.715 -0.076 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -7.378 8.236 -1.761 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -7.494 6.511 -1.339 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.100 6.531 0.597 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -5.362 5.273 -0.635 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -3.828 6.174 -0.595 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.546 5.238 -5.677 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.017 5.173 -7.052 1.00 0.33 C ATOM 1021 C GLU A 80 -6.968 3.995 -7.221 1.00 0.27 C ATOM 1022 O GLU A 80 -7.968 4.083 -7.931 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.842 5.023 -8.014 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.820 6.142 -7.914 1.00 0.80 C ATOM 1025 CD GLU A 80 -2.743 6.043 -8.975 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -1.896 5.131 -8.877 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -2.736 6.870 -9.908 1.00 1.86 O ATOM 0 H GLU A 80 -4.569 4.972 -5.553 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.543 6.100 -7.280 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.346 4.072 -7.821 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.223 4.982 -9.034 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -4.328 7.102 -8.005 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.357 6.119 -6.928 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.649 2.899 -6.550 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.490 1.717 -6.558 1.00 0.24 C ATOM 1036 C LEU A 81 -8.837 2.060 -5.929 1.00 0.25 C ATOM 1037 O LEU A 81 -9.895 1.768 -6.483 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.806 0.604 -5.767 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.012 -0.814 -6.294 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -6.151 -1.794 -5.512 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -8.476 -1.224 -6.220 1.00 1.17 C ATOM 0 H LEU A 81 -5.803 2.806 -5.988 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.648 1.377 -7.581 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.736 0.809 -5.741 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -7.164 0.644 -4.738 1.00 0.31 H new ATOM 0 HG LEU A 81 -6.711 -0.831 -7.342 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -6.306 -2.802 -5.897 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -5.101 -1.522 -5.620 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.428 -1.761 -4.458 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -8.590 -2.238 -6.602 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.812 -1.187 -5.184 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -9.076 -0.540 -6.821 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.772 2.726 -4.782 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.953 3.160 -4.047 1.00 0.41 C ATOM 1055 C LEU A 82 -10.627 4.356 -4.718 1.00 0.46 C ATOM 1056 O LEU A 82 -11.613 4.890 -4.214 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.549 3.516 -2.615 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.605 2.364 -1.605 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -9.077 1.064 -2.198 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.821 2.726 -0.354 1.00 1.15 C ATOM 0 H LEU A 82 -7.892 2.981 -4.333 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.674 2.343 -4.038 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.534 3.912 -2.631 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.198 4.317 -2.262 1.00 0.50 H new ATOM 0 HG LEU A 82 -10.651 2.206 -1.343 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -9.134 0.273 -1.450 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -9.679 0.788 -3.064 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -8.040 1.199 -2.505 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.868 1.901 0.356 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.781 2.918 -0.619 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -9.251 3.619 0.099 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.069 4.790 -5.835 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.670 5.854 -6.634 1.00 0.55 C ATOM 1074 C ASN A 83 -11.466 5.240 -7.775 1.00 0.53 C ATOM 1075 O ASN A 83 -12.283 5.896 -8.422 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.577 6.776 -7.187 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.127 7.954 -7.972 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -11.197 8.479 -7.667 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -9.393 8.378 -8.989 1.00 1.46 N ATOM 0 H ASN A 83 -9.196 4.422 -6.214 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.338 6.444 -6.007 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -8.973 7.149 -6.360 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -8.914 6.197 -7.830 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -9.709 9.167 -9.552 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -8.511 7.915 -9.209 1.00 1.46 H new