USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot -155:sc= 0.0753 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.0762 K(o=0.15,f=-1.4) USER MOD Set 2.1: A 17 THR OG1 : rot -36:sc= 0.955 USER MOD Set 2.2: A 18 LYS NZ :NH3+ -122:sc= 0.318 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.000119 X(o=-0.00012,f=-0.00012) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -149:sc= -0.13 (180deg=-0.524) USER MOD Single : A 25 SER OG : rot 51:sc= 0.709 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.17) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.018) USER MOD Single : A 38 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.0076) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.845 F(o=-3.1,f=-0.84) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.169 USER MOD Single : A 46 ASN : amide:sc= -2.22! X(o=-2.2!,f=-2) USER MOD Single : A 47 THR OG1 : rot 76:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.025 -29.764 5.508 1.00 0.00 N ATOM 2 CA SER A 1 10.035 -29.179 6.462 1.00 0.00 C ATOM 3 C SER A 1 10.623 -27.972 7.144 1.00 0.00 C ATOM 4 O SER A 1 10.794 -27.951 8.363 1.00 0.00 O ATOM 5 CB SER A 1 9.661 -30.213 7.541 1.00 0.00 C ATOM 6 OG SER A 1 8.514 -29.773 8.263 1.00 0.00 O ATOM 0 H1 SER A 1 10.609 -30.596 5.043 1.00 0.00 H new ATOM 0 H2 SER A 1 11.276 -29.055 4.790 1.00 0.00 H new ATOM 0 H3 SER A 1 11.880 -30.049 6.027 1.00 0.00 H new ATOM 0 HA SER A 1 9.147 -28.893 5.898 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.460 -31.178 7.077 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.498 -30.356 8.224 1.00 0.00 H new ATOM 0 HG SER A 1 8.283 -30.437 8.946 1.00 0.00 H new ATOM 14 N SER A 2 10.947 -26.929 6.350 1.00 0.00 N ATOM 15 CA SER A 2 11.515 -25.736 6.922 1.00 0.00 C ATOM 16 C SER A 2 11.151 -24.601 6.014 1.00 0.00 C ATOM 17 O SER A 2 11.067 -24.765 4.797 1.00 0.00 O ATOM 18 CB SER A 2 13.053 -25.783 7.037 1.00 0.00 C ATOM 19 OG SER A 2 13.536 -24.591 7.652 1.00 0.00 O ATOM 0 H SER A 2 10.821 -26.907 5.338 1.00 0.00 H new ATOM 0 HA SER A 2 11.124 -25.625 7.933 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.355 -26.651 7.622 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.496 -25.896 6.047 1.00 0.00 H new ATOM 0 HG SER A 2 14.513 -24.632 7.722 1.00 0.00 H new ATOM 25 N THR A 3 10.921 -23.409 6.603 1.00 0.00 N ATOM 26 CA THR A 3 10.566 -22.265 5.806 1.00 0.00 C ATOM 27 C THR A 3 11.847 -21.743 5.195 1.00 0.00 C ATOM 28 O THR A 3 12.844 -21.525 5.880 1.00 0.00 O ATOM 29 CB THR A 3 9.944 -21.148 6.615 1.00 0.00 C ATOM 30 OG1 THR A 3 8.781 -21.624 7.288 1.00 0.00 O ATOM 31 CG2 THR A 3 9.572 -20.000 5.671 1.00 0.00 C ATOM 0 H THR A 3 10.978 -23.236 7.607 1.00 0.00 H new ATOM 0 HA THR A 3 9.828 -22.576 5.066 1.00 0.00 H new ATOM 0 HB THR A 3 10.655 -20.793 7.361 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.385 -20.896 7.811 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.123 -19.189 6.244 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.469 -19.636 5.169 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.860 -20.357 4.927 1.00 0.00 H new ATOM 39 N PRO A 4 11.811 -21.543 3.887 1.00 0.00 N ATOM 40 CA PRO A 4 12.970 -21.040 3.137 1.00 0.00 C ATOM 41 C PRO A 4 13.353 -19.649 3.539 1.00 0.00 C ATOM 42 O PRO A 4 14.452 -19.417 4.036 1.00 0.00 O ATOM 43 CB PRO A 4 12.508 -21.070 1.667 1.00 0.00 C ATOM 44 CG PRO A 4 10.994 -21.080 1.735 1.00 0.00 C ATOM 45 CD PRO A 4 10.645 -21.790 3.026 1.00 0.00 C ATOM 0 HA PRO A 4 13.858 -21.644 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.873 -20.201 1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.886 -21.953 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.595 -20.066 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.567 -21.598 0.876 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.731 -21.393 3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.484 -22.856 2.866 1.00 0.00 H new ATOM 53 N ASP A 5 12.441 -18.689 3.324 1.00 0.00 N ATOM 54 CA ASP A 5 12.731 -17.337 3.678 1.00 0.00 C ATOM 55 C ASP A 5 11.418 -16.595 3.725 1.00 0.00 C ATOM 56 O ASP A 5 10.440 -17.072 4.296 1.00 0.00 O ATOM 57 CB ASP A 5 13.643 -16.642 2.669 1.00 0.00 C ATOM 58 CG ASP A 5 14.338 -15.426 3.264 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.111 -15.604 4.239 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.099 -14.299 2.749 1.00 0.00 O ATOM 0 H ASP A 5 11.520 -18.842 2.913 1.00 0.00 H new ATOM 0 HA ASP A 5 13.251 -17.337 4.636 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.393 -17.349 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.057 -16.335 1.803 1.00 0.00 H new ATOM 65 N GLY A 6 11.386 -15.402 3.113 1.00 0.00 N ATOM 66 CA GLY A 6 10.174 -14.614 3.112 1.00 0.00 C ATOM 67 C GLY A 6 10.368 -13.496 2.125 1.00 0.00 C ATOM 68 O GLY A 6 9.416 -13.024 1.517 1.00 0.00 O ATOM 0 H GLY A 6 12.176 -14.980 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.317 -15.228 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.973 -14.217 4.107 1.00 0.00 H new ATOM 72 N THR A 7 11.634 -13.044 1.957 1.00 0.00 N ATOM 73 CA THR A 7 11.907 -11.969 1.016 1.00 0.00 C ATOM 74 C THR A 7 12.424 -12.620 -0.224 1.00 0.00 C ATOM 75 O THR A 7 12.194 -12.158 -1.334 1.00 0.00 O ATOM 76 CB THR A 7 12.955 -10.992 1.506 1.00 0.00 C ATOM 77 OG1 THR A 7 12.448 -10.250 2.612 1.00 0.00 O ATOM 78 CG2 THR A 7 13.324 -10.045 0.358 1.00 0.00 C ATOM 0 H THR A 7 12.450 -13.404 2.452 1.00 0.00 H new ATOM 0 HA THR A 7 10.991 -11.398 0.865 1.00 0.00 H new ATOM 0 HB THR A 7 13.843 -11.534 1.832 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.131 -9.621 2.925 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.079 -9.336 0.699 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.720 -10.623 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.436 -9.502 0.035 1.00 0.00 H new ATOM 86 N TRP A 8 13.142 -13.720 -0.035 1.00 0.00 N ATOM 87 CA TRP A 8 13.689 -14.446 -1.138 1.00 0.00 C ATOM 88 C TRP A 8 12.525 -14.942 -1.997 1.00 0.00 C ATOM 89 O TRP A 8 12.614 -14.981 -3.218 1.00 0.00 O ATOM 90 CB TRP A 8 14.509 -15.663 -0.668 1.00 0.00 C ATOM 91 CG TRP A 8 14.284 -16.900 -1.488 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.025 -17.380 -2.518 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.190 -17.830 -1.312 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.476 -18.525 -2.995 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.344 -18.816 -2.261 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.145 -17.867 -0.441 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.469 -19.848 -2.362 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.249 -18.908 -0.534 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.410 -19.890 -1.487 1.00 0.00 C ATOM 0 H TRP A 8 13.351 -14.117 0.881 1.00 0.00 H new ATOM 0 HA TRP A 8 14.353 -13.788 -1.697 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.568 -15.408 -0.696 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.260 -15.877 0.371 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.922 -16.918 -2.902 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.840 -19.080 -3.769 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.021 -17.097 0.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.601 -20.616 -3.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.412 -18.955 0.147 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.698 -20.700 -1.547 1.00 0.00 H new ATOM 110 N VAL A 9 11.417 -15.327 -1.345 1.00 0.00 N ATOM 111 CA VAL A 9 10.265 -15.828 -2.079 1.00 0.00 C ATOM 112 C VAL A 9 9.640 -14.678 -2.833 1.00 0.00 C ATOM 113 O VAL A 9 8.978 -14.878 -3.847 1.00 0.00 O ATOM 114 CB VAL A 9 9.219 -16.424 -1.193 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.647 -15.316 -0.302 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.166 -17.069 -2.076 1.00 0.00 C ATOM 0 H VAL A 9 11.303 -15.299 -0.332 1.00 0.00 H new ATOM 0 HA VAL A 9 10.623 -16.614 -2.744 1.00 0.00 H new ATOM 0 HB VAL A 9 9.625 -17.194 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.881 -15.734 0.352 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.446 -14.887 0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.206 -14.538 -0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.390 -17.512 -1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.723 -16.314 -2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.628 -17.845 -2.686 1.00 0.00 H new ATOM 126 N LYS A 10 9.839 -13.446 -2.347 1.00 0.00 N ATOM 127 CA LYS A 10 9.261 -12.303 -3.027 1.00 0.00 C ATOM 128 C LYS A 10 9.902 -12.227 -4.387 1.00 0.00 C ATOM 129 O LYS A 10 9.338 -11.672 -5.316 1.00 0.00 O ATOM 130 CB LYS A 10 9.506 -10.964 -2.308 1.00 0.00 C ATOM 131 CG LYS A 10 8.735 -10.857 -0.994 1.00 0.00 C ATOM 132 CD LYS A 10 8.982 -9.528 -0.276 1.00 0.00 C ATOM 133 CE LYS A 10 8.206 -9.419 1.037 1.00 0.00 C ATOM 134 NZ LYS A 10 8.486 -8.125 1.696 1.00 0.00 N ATOM 0 H LYS A 10 10.380 -13.228 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 10 8.181 -12.448 -3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.572 -10.851 -2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.215 -10.144 -2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.669 -10.967 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.024 -11.679 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.048 -9.420 -0.074 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.697 -8.706 -0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.137 -9.512 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.483 -10.239 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.952 -8.066 2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.504 -8.051 1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.200 -7.347 1.068 1.00 0.00 H new ATOM 148 N CYS A 11 11.117 -12.798 -4.512 1.00 0.00 N ATOM 149 CA CYS A 11 11.803 -12.785 -5.782 1.00 0.00 C ATOM 150 C CYS A 11 11.130 -13.807 -6.644 1.00 0.00 C ATOM 151 O CYS A 11 10.901 -13.586 -7.831 1.00 0.00 O ATOM 152 CB CYS A 11 13.296 -13.162 -5.668 1.00 0.00 C ATOM 153 SG CYS A 11 13.897 -13.984 -7.173 1.00 0.00 S ATOM 0 H CYS A 11 11.620 -13.261 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 11 11.758 -11.775 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.885 -12.264 -5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.441 -13.820 -4.811 1.00 0.00 H new ATOM 158 N ARG A 12 10.803 -14.963 -6.043 1.00 0.00 N ATOM 159 CA ARG A 12 10.155 -16.008 -6.772 1.00 0.00 C ATOM 160 C ARG A 12 8.895 -15.442 -7.336 1.00 0.00 C ATOM 161 O ARG A 12 8.566 -15.654 -8.493 1.00 0.00 O ATOM 162 CB ARG A 12 9.765 -17.182 -5.882 1.00 0.00 C ATOM 163 CG ARG A 12 10.957 -17.869 -5.268 1.00 0.00 C ATOM 164 CD ARG A 12 11.552 -18.921 -6.183 1.00 0.00 C ATOM 165 NE ARG A 12 12.626 -19.621 -5.444 1.00 0.00 N ATOM 166 CZ ARG A 12 13.049 -20.859 -5.851 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.467 -21.459 -6.930 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.047 -21.496 -5.175 1.00 0.00 N ATOM 0 H ARG A 12 10.985 -15.174 -5.062 1.00 0.00 H new ATOM 0 HA ARG A 12 10.844 -16.370 -7.535 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.107 -16.828 -5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.197 -17.904 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.718 -17.126 -5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.660 -18.335 -4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.785 -19.628 -6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.951 -18.458 -7.086 1.00 0.00 H new ATOM 0 HE ARG A 12 13.053 -19.180 -4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.717 -20.986 -7.434 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.782 -22.381 -7.233 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.479 -21.051 -4.365 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.361 -22.418 -5.479 1.00 0.00 H new ATOM 182 N HIS A 13 8.171 -14.704 -6.506 1.00 0.00 N ATOM 183 CA HIS A 13 6.917 -14.115 -6.939 1.00 0.00 C ATOM 184 C HIS A 13 7.222 -12.989 -7.916 1.00 0.00 C ATOM 185 O HIS A 13 6.515 -12.803 -8.901 1.00 0.00 O ATOM 186 CB HIS A 13 6.107 -13.525 -5.778 1.00 0.00 C ATOM 187 CG HIS A 13 4.956 -12.679 -6.223 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.806 -13.276 -6.735 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.825 -11.325 -6.217 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.013 -12.257 -7.022 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.580 -11.066 -6.729 1.00 0.00 N ATOM 0 H HIS A 13 8.429 -14.502 -5.540 1.00 0.00 H new ATOM 0 HA HIS A 13 6.325 -14.909 -7.395 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.731 -14.338 -5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.768 -12.925 -5.152 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.553 -10.602 -5.878 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.024 -12.365 -7.443 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.160 -10.146 -6.864 1.00 0.00 H new ATOM 199 N ASP A 14 8.282 -12.221 -7.644 1.00 0.00 N ATOM 200 CA ASP A 14 8.630 -11.102 -8.520 1.00 0.00 C ATOM 201 C ASP A 14 8.882 -11.636 -9.919 1.00 0.00 C ATOM 202 O ASP A 14 8.302 -11.160 -10.879 1.00 0.00 O ATOM 203 CB ASP A 14 9.901 -10.356 -8.071 1.00 0.00 C ATOM 204 CG ASP A 14 10.028 -8.991 -8.734 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.014 -8.242 -8.748 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.140 -8.678 -9.234 1.00 0.00 O ATOM 0 H ASP A 14 8.900 -12.350 -6.843 1.00 0.00 H new ATOM 0 HA ASP A 14 7.796 -10.401 -8.486 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.885 -10.233 -6.988 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.778 -10.958 -8.310 1.00 0.00 H new ATOM 211 N CYS A 15 9.755 -12.646 -10.046 1.00 0.00 N ATOM 212 CA CYS A 15 10.055 -13.183 -11.367 1.00 0.00 C ATOM 213 C CYS A 15 8.852 -13.927 -11.840 1.00 0.00 C ATOM 214 O CYS A 15 8.629 -14.058 -13.030 1.00 0.00 O ATOM 215 CB CYS A 15 11.258 -14.165 -11.382 1.00 0.00 C ATOM 216 SG CYS A 15 12.829 -13.310 -11.006 1.00 0.00 S ATOM 0 H CYS A 15 10.249 -13.091 -9.272 1.00 0.00 H new ATOM 0 HA CYS A 15 10.318 -12.341 -12.007 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.091 -14.957 -10.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.327 -14.641 -12.360 1.00 0.00 H new ATOM 221 N PHE A 16 8.050 -14.435 -10.902 1.00 0.00 N ATOM 222 CA PHE A 16 6.871 -15.178 -11.280 1.00 0.00 C ATOM 223 C PHE A 16 5.965 -14.261 -12.044 1.00 0.00 C ATOM 224 O PHE A 16 5.476 -14.607 -13.101 1.00 0.00 O ATOM 225 CB PHE A 16 6.098 -15.704 -10.100 1.00 0.00 C ATOM 226 CG PHE A 16 4.915 -16.493 -10.479 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.053 -17.633 -11.240 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.660 -16.106 -10.074 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.954 -18.372 -11.585 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.560 -16.849 -10.423 1.00 0.00 C ATOM 231 CZ PHE A 16 2.708 -17.979 -11.177 1.00 0.00 C ATOM 0 H PHE A 16 8.200 -14.343 -9.897 1.00 0.00 H new ATOM 0 HA PHE A 16 7.203 -16.033 -11.869 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.757 -16.322 -9.490 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.782 -14.865 -9.479 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.034 -17.945 -11.566 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.539 -15.213 -9.478 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.070 -19.266 -12.180 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.576 -16.540 -10.101 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.841 -18.562 -11.451 1.00 0.00 H new ATOM 241 N THR A 17 5.726 -13.062 -11.505 1.00 0.00 N ATOM 242 CA THR A 17 4.843 -12.125 -12.183 1.00 0.00 C ATOM 243 C THR A 17 5.466 -11.783 -13.510 1.00 0.00 C ATOM 244 O THR A 17 4.774 -11.644 -14.510 1.00 0.00 O ATOM 245 CB THR A 17 4.631 -10.844 -11.421 1.00 0.00 C ATOM 246 OG1 THR A 17 5.879 -10.198 -11.175 1.00 0.00 O ATOM 247 CG2 THR A 17 3.940 -11.175 -10.102 1.00 0.00 C ATOM 0 H THR A 17 6.122 -12.729 -10.626 1.00 0.00 H new ATOM 0 HA THR A 17 3.870 -12.605 -12.283 1.00 0.00 H new ATOM 0 HB THR A 17 4.011 -10.166 -12.007 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.569 -10.873 -11.008 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.778 -10.258 -9.536 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.980 -11.651 -10.303 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.567 -11.853 -9.523 1.00 0.00 H new ATOM 255 N LYS A 18 6.800 -11.637 -13.533 1.00 0.00 N ATOM 256 CA LYS A 18 7.479 -11.314 -14.779 1.00 0.00 C ATOM 257 C LYS A 18 7.286 -12.481 -15.710 1.00 0.00 C ATOM 258 O LYS A 18 7.228 -12.319 -16.928 1.00 0.00 O ATOM 259 CB LYS A 18 8.991 -11.094 -14.614 1.00 0.00 C ATOM 260 CG LYS A 18 9.333 -9.685 -14.134 1.00 0.00 C ATOM 261 CD LYS A 18 8.277 -9.114 -13.193 1.00 0.00 C ATOM 262 CE LYS A 18 8.829 -8.027 -12.291 1.00 0.00 C ATOM 263 NZ LYS A 18 7.752 -7.457 -11.452 1.00 0.00 N ATOM 0 H LYS A 18 7.409 -11.736 -12.721 1.00 0.00 H new ATOM 0 HA LYS A 18 7.055 -10.383 -15.155 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.384 -11.821 -13.903 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.487 -11.279 -15.567 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.297 -9.702 -13.625 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.440 -9.027 -14.997 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.452 -8.710 -13.780 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.869 -9.918 -12.580 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.615 -8.436 -11.656 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.283 -7.241 -12.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.684 -6.433 -11.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.847 -7.909 -11.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.966 -7.628 -10.449 1.00 0.00 H new ATOM 277 N TYR A 19 7.188 -13.686 -15.138 1.00 0.00 N ATOM 278 CA TYR A 19 7.022 -14.865 -15.939 1.00 0.00 C ATOM 279 C TYR A 19 5.612 -14.882 -16.453 1.00 0.00 C ATOM 280 O TYR A 19 5.375 -15.084 -17.638 1.00 0.00 O ATOM 281 CB TYR A 19 7.251 -16.141 -15.156 1.00 0.00 C ATOM 282 CG TYR A 19 6.537 -17.305 -15.707 1.00 0.00 C ATOM 283 CD1 TYR A 19 6.973 -17.910 -16.860 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.424 -17.793 -15.074 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.303 -18.989 -17.371 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.754 -18.871 -15.584 1.00 0.00 C ATOM 287 CZ TYR A 19 5.194 -19.470 -16.733 1.00 0.00 C ATOM 288 OH TYR A 19 4.506 -20.582 -17.256 1.00 0.00 O ATOM 0 H TYR A 19 7.222 -13.852 -14.132 1.00 0.00 H new ATOM 0 HA TYR A 19 7.759 -14.830 -16.742 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.319 -16.357 -15.134 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.935 -15.986 -14.124 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.849 -17.533 -17.366 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.074 -17.324 -14.167 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.651 -19.460 -18.278 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.877 -19.250 -15.080 1.00 0.00 H new ATOM 0 HH TYR A 19 3.573 -20.560 -16.957 1.00 0.00 H new ATOM 298 N LYS A 20 4.646 -14.688 -15.552 1.00 0.00 N ATOM 299 CA LYS A 20 3.263 -14.693 -15.952 1.00 0.00 C ATOM 300 C LYS A 20 3.099 -13.629 -16.982 1.00 0.00 C ATOM 301 O LYS A 20 2.362 -13.789 -17.944 1.00 0.00 O ATOM 302 CB LYS A 20 2.317 -14.383 -14.804 1.00 0.00 C ATOM 303 CG LYS A 20 2.452 -15.376 -13.675 1.00 0.00 C ATOM 304 CD LYS A 20 1.968 -16.779 -14.061 1.00 0.00 C ATOM 305 CE LYS A 20 0.526 -17.039 -13.634 1.00 0.00 C ATOM 306 NZ LYS A 20 0.117 -18.412 -14.008 1.00 0.00 N ATOM 0 H LYS A 20 4.806 -14.529 -14.557 1.00 0.00 H new ATOM 0 HA LYS A 20 3.017 -15.688 -16.321 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.518 -13.379 -14.430 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.290 -14.387 -15.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.496 -15.428 -13.365 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.882 -15.023 -12.816 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.052 -16.904 -15.141 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.619 -17.523 -13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.429 -16.905 -12.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.136 -16.314 -14.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.866 -18.574 -13.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.191 -18.528 -15.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.739 -19.100 -13.537 1.00 0.00 H new ATOM 320 N SER A 21 3.797 -12.513 -16.788 1.00 0.00 N ATOM 321 CA SER A 21 3.710 -11.417 -17.741 1.00 0.00 C ATOM 322 C SER A 21 4.253 -11.922 -19.060 1.00 0.00 C ATOM 323 O SER A 21 3.785 -11.538 -20.125 1.00 0.00 O ATOM 324 CB SER A 21 4.534 -10.179 -17.329 1.00 0.00 C ATOM 325 OG SER A 21 4.356 -9.132 -18.278 1.00 0.00 O ATOM 0 H SER A 21 4.417 -12.347 -15.995 1.00 0.00 H new ATOM 0 HA SER A 21 2.667 -11.105 -17.796 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.225 -9.840 -16.340 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.590 -10.442 -17.260 1.00 0.00 H new ATOM 0 HG SER A 21 4.882 -8.351 -18.006 1.00 0.00 H new ATOM 331 N CYS A 22 5.273 -12.799 -18.991 1.00 0.00 N ATOM 332 CA CYS A 22 5.869 -13.338 -20.201 1.00 0.00 C ATOM 333 C CYS A 22 4.833 -14.203 -20.883 1.00 0.00 C ATOM 334 O CYS A 22 4.717 -14.204 -22.103 1.00 0.00 O ATOM 335 CB CYS A 22 7.106 -14.213 -19.920 1.00 0.00 C ATOM 336 SG CYS A 22 8.052 -14.555 -21.438 1.00 0.00 S ATOM 0 H CYS A 22 5.686 -13.137 -18.122 1.00 0.00 H new ATOM 0 HA CYS A 22 6.189 -12.498 -20.818 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.749 -13.712 -19.196 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.791 -15.154 -19.469 1.00 0.00 H new ATOM 341 N GLN A 23 4.063 -14.962 -20.086 1.00 0.00 N ATOM 342 CA GLN A 23 3.048 -15.832 -20.661 1.00 0.00 C ATOM 343 C GLN A 23 1.941 -14.956 -21.204 1.00 0.00 C ATOM 344 O GLN A 23 1.190 -15.365 -22.088 1.00 0.00 O ATOM 345 CB GLN A 23 2.422 -16.807 -19.640 1.00 0.00 C ATOM 346 CG GLN A 23 3.305 -18.029 -19.379 1.00 0.00 C ATOM 347 CD GLN A 23 2.437 -19.118 -18.769 1.00 0.00 C ATOM 348 OE1 GLN A 23 2.186 -19.128 -17.568 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.962 -20.062 -19.620 1.00 0.00 N ATOM 0 H GLN A 23 4.127 -14.986 -19.068 1.00 0.00 H new ATOM 0 HA GLN A 23 3.533 -16.434 -21.430 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.247 -16.282 -18.701 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.450 -17.137 -20.006 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.756 -18.378 -20.308 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.122 -17.771 -18.705 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.194 -20.017 -20.612 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.373 -20.816 -19.268 1.00 0.00 H new ATOM 358 N MET A 24 1.825 -13.722 -20.672 1.00 0.00 N ATOM 359 CA MET A 24 0.790 -12.827 -21.136 1.00 0.00 C ATOM 360 C MET A 24 1.304 -12.152 -22.363 1.00 0.00 C ATOM 361 O MET A 24 0.541 -11.583 -23.142 1.00 0.00 O ATOM 362 CB MET A 24 0.434 -11.749 -20.125 1.00 0.00 C ATOM 363 CG MET A 24 -0.259 -12.313 -18.897 1.00 0.00 C ATOM 364 SD MET A 24 -1.973 -12.825 -19.221 1.00 0.00 S ATOM 365 CE MET A 24 -1.613 -14.606 -19.214 1.00 0.00 C ATOM 0 H MET A 24 2.427 -13.346 -19.940 1.00 0.00 H new ATOM 0 HA MET A 24 -0.109 -13.417 -21.314 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.341 -11.227 -19.820 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.214 -11.011 -20.598 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.307 -13.169 -18.528 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.253 -11.563 -18.106 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.297 -15.118 -19.891 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.587 -14.771 -19.541 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.740 -14.999 -18.205 1.00 0.00 H new ATOM 375 N SER A 25 2.624 -12.202 -22.553 1.00 0.00 N ATOM 376 CA SER A 25 3.213 -11.574 -23.710 1.00 0.00 C ATOM 377 C SER A 25 2.841 -12.395 -24.908 1.00 0.00 C ATOM 378 O SER A 25 2.432 -13.549 -24.790 1.00 0.00 O ATOM 379 CB SER A 25 4.748 -11.489 -23.655 1.00 0.00 C ATOM 380 OG SER A 25 5.153 -10.694 -22.549 1.00 0.00 O ATOM 0 H SER A 25 3.284 -12.664 -21.928 1.00 0.00 H new ATOM 0 HA SER A 25 2.837 -10.552 -23.753 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.173 -12.489 -23.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.130 -11.059 -24.581 1.00 0.00 H new ATOM 0 HG SER A 25 4.706 -11.011 -21.737 1.00 0.00 H new ATOM 386 N ASP A 26 2.992 -11.799 -26.100 1.00 0.00 N ATOM 387 CA ASP A 26 2.661 -12.497 -27.317 1.00 0.00 C ATOM 388 C ASP A 26 3.885 -13.242 -27.744 1.00 0.00 C ATOM 389 O ASP A 26 3.974 -13.721 -28.870 1.00 0.00 O ATOM 390 CB ASP A 26 2.270 -11.563 -28.452 1.00 0.00 C ATOM 391 CG ASP A 26 0.911 -10.918 -28.224 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.158 -11.417 -27.347 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.607 -9.916 -28.924 1.00 0.00 O ATOM 0 H ASP A 26 3.337 -10.848 -26.231 1.00 0.00 H new ATOM 0 HA ASP A 26 1.808 -13.144 -27.115 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.026 -10.785 -28.557 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.253 -12.120 -29.389 1.00 0.00 H new ATOM 398 N SER A 27 4.862 -13.352 -26.837 1.00 0.00 N ATOM 399 CA SER A 27 6.081 -14.050 -27.165 1.00 0.00 C ATOM 400 C SER A 27 5.797 -15.502 -27.026 1.00 0.00 C ATOM 401 O SER A 27 6.604 -16.344 -27.400 1.00 0.00 O ATOM 402 CB SER A 27 7.258 -13.702 -26.237 1.00 0.00 C ATOM 403 OG SER A 27 7.588 -12.324 -26.362 1.00 0.00 O ATOM 0 H SER A 27 4.823 -12.970 -25.892 1.00 0.00 H new ATOM 0 HA SER A 27 6.377 -13.759 -28.173 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.996 -13.929 -25.204 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.123 -14.315 -26.488 1.00 0.00 H new ATOM 0 HG SER A 27 8.337 -12.112 -25.767 1.00 0.00 H new ATOM 409 N CYS A 28 4.621 -15.824 -26.474 1.00 0.00 N ATOM 410 CA CYS A 28 4.255 -17.197 -26.303 1.00 0.00 C ATOM 411 C CYS A 28 3.595 -17.628 -27.583 1.00 0.00 C ATOM 412 O CYS A 28 2.373 -17.700 -27.673 1.00 0.00 O ATOM 413 CB CYS A 28 3.264 -17.418 -25.154 1.00 0.00 C ATOM 414 SG CYS A 28 2.941 -19.189 -24.883 1.00 0.00 S ATOM 0 H CYS A 28 3.929 -15.149 -26.149 1.00 0.00 H new ATOM 0 HA CYS A 28 5.152 -17.768 -26.063 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.660 -16.975 -24.240 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.328 -16.906 -25.376 1.00 0.00 H new ATOM 419 N HIS A 29 4.419 -17.922 -28.611 1.00 0.00 N ATOM 420 CA HIS A 29 3.872 -18.339 -29.885 1.00 0.00 C ATOM 421 C HIS A 29 3.683 -19.826 -29.828 1.00 0.00 C ATOM 422 O HIS A 29 2.788 -20.372 -30.470 1.00 0.00 O ATOM 423 CB HIS A 29 4.798 -18.034 -31.070 1.00 0.00 C ATOM 424 CG HIS A 29 5.401 -16.670 -31.016 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.793 -15.606 -31.680 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.526 -16.249 -30.382 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.579 -14.574 -31.425 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.631 -14.909 -30.651 1.00 0.00 N ATOM 0 H HIS A 29 5.437 -17.875 -28.571 1.00 0.00 H new ATOM 0 HA HIS A 29 2.943 -17.791 -30.043 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.597 -18.775 -31.097 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.235 -18.138 -31.998 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.200 -16.848 -29.787 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.399 -13.575 -31.795 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.367 -14.282 -30.326 1.00 0.00 H new ATOM 436 N ASP A 30 4.539 -20.518 -29.046 1.00 0.00 N ATOM 437 CA ASP A 30 4.424 -21.945 -28.952 1.00 0.00 C ATOM 438 C ASP A 30 4.624 -22.314 -27.509 1.00 0.00 C ATOM 439 O ASP A 30 4.917 -21.465 -26.668 1.00 0.00 O ATOM 440 CB ASP A 30 5.477 -22.699 -29.793 1.00 0.00 C ATOM 441 CG ASP A 30 4.909 -23.964 -30.424 1.00 0.00 C ATOM 442 OD1 ASP A 30 3.996 -24.575 -29.804 1.00 0.00 O ATOM 443 OD2 ASP A 30 5.378 -24.335 -31.529 1.00 0.00 O ATOM 0 H ASP A 30 5.290 -20.104 -28.494 1.00 0.00 H new ATOM 0 HA ASP A 30 3.444 -22.230 -29.335 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.853 -22.041 -30.577 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.326 -22.960 -29.161 1.00 0.00 H new ATOM 448 N GLU A 31 4.467 -23.615 -27.203 1.00 0.00 N ATOM 449 CA GLU A 31 4.632 -24.077 -25.840 1.00 0.00 C ATOM 450 C GLU A 31 6.081 -23.894 -25.469 1.00 0.00 C ATOM 451 O GLU A 31 6.398 -23.534 -24.350 1.00 0.00 O ATOM 452 CB GLU A 31 4.282 -25.565 -25.653 1.00 0.00 C ATOM 453 CG GLU A 31 2.776 -25.840 -25.804 1.00 0.00 C ATOM 454 CD GLU A 31 2.549 -27.343 -25.704 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.558 -28.098 -25.723 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.364 -27.756 -25.609 1.00 0.00 O ATOM 0 H GLU A 31 4.230 -24.343 -27.878 1.00 0.00 H new ATOM 0 HA GLU A 31 3.952 -23.501 -25.212 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.831 -26.159 -26.384 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.610 -25.891 -24.666 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.216 -25.319 -25.027 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.416 -25.465 -26.762 1.00 0.00 H new ATOM 463 N GLN A 32 6.990 -24.154 -26.432 1.00 0.00 N ATOM 464 CA GLN A 32 8.407 -24.008 -26.164 1.00 0.00 C ATOM 465 C GLN A 32 8.669 -22.560 -25.868 1.00 0.00 C ATOM 466 O GLN A 32 9.444 -22.228 -24.981 1.00 0.00 O ATOM 467 CB GLN A 32 9.276 -24.403 -27.348 1.00 0.00 C ATOM 468 CG GLN A 32 10.768 -24.351 -27.022 1.00 0.00 C ATOM 469 CD GLN A 32 11.542 -24.858 -28.230 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.958 -25.268 -29.228 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.894 -24.831 -28.138 1.00 0.00 N ATOM 0 H GLN A 32 6.760 -24.459 -27.378 1.00 0.00 H new ATOM 0 HA GLN A 32 8.659 -24.665 -25.331 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.012 -25.411 -27.668 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.067 -23.738 -28.186 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.068 -23.331 -26.780 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.987 -24.964 -26.147 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.341 -24.482 -27.290 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.465 -25.159 -28.917 1.00 0.00 H new ATOM 480 N SER A 33 8.023 -21.667 -26.625 1.00 0.00 N ATOM 481 CA SER A 33 8.222 -20.244 -26.410 1.00 0.00 C ATOM 482 C SER A 33 7.755 -19.923 -25.007 1.00 0.00 C ATOM 483 O SER A 33 8.390 -19.153 -24.292 1.00 0.00 O ATOM 484 CB SER A 33 7.427 -19.363 -27.383 1.00 0.00 C ATOM 485 OG SER A 33 7.852 -19.604 -28.719 1.00 0.00 O ATOM 0 H SER A 33 7.373 -21.904 -27.374 1.00 0.00 H new ATOM 0 HA SER A 33 9.279 -20.032 -26.569 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.362 -19.573 -27.289 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.568 -18.312 -27.132 1.00 0.00 H new ATOM 0 HG SER A 33 7.338 -19.039 -29.333 1.00 0.00 H new ATOM 491 N CYS A 34 6.615 -20.520 -24.592 1.00 0.00 N ATOM 492 CA CYS A 34 6.102 -20.263 -23.251 1.00 0.00 C ATOM 493 C CYS A 34 7.039 -20.931 -22.272 1.00 0.00 C ATOM 494 O CYS A 34 7.215 -20.467 -21.151 1.00 0.00 O ATOM 495 CB CYS A 34 4.681 -20.827 -23.015 1.00 0.00 C ATOM 496 SG CYS A 34 3.443 -19.496 -22.952 1.00 0.00 S ATOM 0 H CYS A 34 6.056 -21.162 -25.155 1.00 0.00 H new ATOM 0 HA CYS A 34 6.043 -19.182 -23.120 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.427 -21.525 -23.813 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.661 -21.389 -22.081 1.00 0.00 H new ATOM 501 N HIS A 35 7.654 -22.054 -22.693 1.00 0.00 N ATOM 502 CA HIS A 35 8.571 -22.758 -21.818 1.00 0.00 C ATOM 503 C HIS A 35 9.751 -21.862 -21.589 1.00 0.00 C ATOM 504 O HIS A 35 10.301 -21.819 -20.506 1.00 0.00 O ATOM 505 CB HIS A 35 9.086 -24.071 -22.406 1.00 0.00 C ATOM 506 CG HIS A 35 10.108 -24.744 -21.548 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.752 -25.248 -20.299 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.426 -24.964 -21.788 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.875 -25.759 -19.825 1.00 0.00 C ATOM 510 NE2 HIS A 35 11.907 -25.614 -20.681 1.00 0.00 N ATOM 0 H HIS A 35 7.528 -22.474 -23.614 1.00 0.00 H new ATOM 0 HA HIS A 35 8.032 -23.003 -20.903 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.245 -24.748 -22.556 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.518 -23.877 -23.388 1.00 0.00 H new ATOM 0 HD2 HIS A 35 11.982 -24.684 -22.671 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.957 -26.239 -18.861 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.866 -25.929 -20.533 1.00 0.00 H new ATOM 518 N GLN A 36 10.162 -21.125 -22.638 1.00 0.00 N ATOM 519 CA GLN A 36 11.302 -20.232 -22.510 1.00 0.00 C ATOM 520 C GLN A 36 10.977 -19.233 -21.447 1.00 0.00 C ATOM 521 O GLN A 36 11.835 -18.831 -20.685 1.00 0.00 O ATOM 522 CB GLN A 36 11.607 -19.463 -23.790 1.00 0.00 C ATOM 523 CG GLN A 36 12.171 -20.355 -24.886 1.00 0.00 C ATOM 524 CD GLN A 36 13.657 -20.532 -24.635 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.470 -19.719 -25.060 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.024 -21.621 -23.924 1.00 0.00 N ATOM 0 H GLN A 36 9.725 -21.136 -23.560 1.00 0.00 H new ATOM 0 HA GLN A 36 12.175 -20.841 -22.274 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.695 -18.985 -24.149 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.319 -18.668 -23.571 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.668 -21.322 -24.886 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.001 -19.907 -25.865 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.315 -22.273 -23.588 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.010 -21.790 -23.723 1.00 0.00 H new ATOM 535 N CYS A 37 9.716 -18.812 -21.390 1.00 0.00 N ATOM 536 CA CYS A 37 9.310 -17.837 -20.389 1.00 0.00 C ATOM 537 C CYS A 37 9.516 -18.462 -19.043 1.00 0.00 C ATOM 538 O CYS A 37 9.965 -17.813 -18.102 1.00 0.00 O ATOM 539 CB CYS A 37 7.833 -17.447 -20.489 1.00 0.00 C ATOM 540 SG CYS A 37 7.503 -16.434 -21.969 1.00 0.00 S ATOM 0 H CYS A 37 8.972 -19.125 -22.014 1.00 0.00 H new ATOM 0 HA CYS A 37 9.903 -16.936 -20.546 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.220 -18.348 -20.520 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.541 -16.894 -19.596 1.00 0.00 H new ATOM 545 N HIS A 38 9.189 -19.743 -18.941 1.00 0.00 N ATOM 546 CA HIS A 38 9.328 -20.444 -17.682 1.00 0.00 C ATOM 547 C HIS A 38 10.790 -20.629 -17.422 1.00 0.00 C ATOM 548 O HIS A 38 11.251 -20.528 -16.293 1.00 0.00 O ATOM 549 CB HIS A 38 8.675 -21.817 -17.694 1.00 0.00 C ATOM 550 CG HIS A 38 8.705 -22.484 -16.377 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.588 -22.443 -15.547 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.708 -23.171 -15.786 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.955 -23.109 -14.476 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.223 -23.569 -14.568 1.00 0.00 N ATOM 0 H HIS A 38 8.829 -20.309 -19.709 1.00 0.00 H new ATOM 0 HA HIS A 38 8.834 -19.851 -16.912 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.640 -21.718 -18.021 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.181 -22.447 -18.425 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.690 -23.366 -16.191 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.317 -23.271 -13.620 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.724 -24.110 -13.863 1.00 0.00 H new ATOM 562 N VAL A 39 11.536 -20.914 -18.469 1.00 0.00 N ATOM 563 CA VAL A 39 12.953 -21.112 -18.328 1.00 0.00 C ATOM 564 C VAL A 39 13.555 -19.801 -17.900 1.00 0.00 C ATOM 565 O VAL A 39 14.479 -19.765 -17.088 1.00 0.00 O ATOM 566 CB VAL A 39 13.603 -21.538 -19.597 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.114 -21.466 -19.416 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.114 -22.944 -19.923 1.00 0.00 C ATOM 0 H VAL A 39 11.182 -21.012 -19.420 1.00 0.00 H new ATOM 0 HA VAL A 39 13.116 -21.904 -17.597 1.00 0.00 H new ATOM 0 HB VAL A 39 13.345 -20.888 -20.433 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.606 -21.775 -20.338 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.403 -20.443 -19.176 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.415 -22.128 -18.604 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.575 -23.284 -20.851 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.387 -23.621 -19.113 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.030 -22.935 -20.039 1.00 0.00 H new ATOM 578 N LYS A 40 13.036 -18.692 -18.449 1.00 0.00 N ATOM 579 CA LYS A 40 13.560 -17.390 -18.086 1.00 0.00 C ATOM 580 C LYS A 40 13.255 -17.198 -16.643 1.00 0.00 C ATOM 581 O LYS A 40 14.035 -16.631 -15.905 1.00 0.00 O ATOM 582 CB LYS A 40 12.926 -16.231 -18.870 1.00 0.00 C ATOM 583 CG LYS A 40 13.396 -16.185 -20.320 1.00 0.00 C ATOM 584 CD LYS A 40 12.294 -15.741 -21.275 1.00 0.00 C ATOM 585 CE LYS A 40 12.578 -14.378 -21.898 1.00 0.00 C ATOM 586 NZ LYS A 40 11.550 -14.051 -22.912 1.00 0.00 N ATOM 0 H LYS A 40 12.274 -18.680 -19.127 1.00 0.00 H new ATOM 0 HA LYS A 40 14.626 -17.374 -18.314 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.841 -16.330 -18.846 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.171 -15.288 -18.381 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.242 -15.502 -20.403 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.753 -17.172 -20.615 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.182 -16.483 -22.066 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.346 -15.702 -20.738 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.590 -13.612 -21.123 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.566 -14.380 -22.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.756 -13.120 -23.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.558 -14.774 -23.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.613 -14.029 -22.462 1.00 0.00 H new ATOM 600 N HIS A 41 12.077 -17.675 -16.224 1.00 0.00 N ATOM 601 CA HIS A 41 11.684 -17.557 -14.844 1.00 0.00 C ATOM 602 C HIS A 41 12.651 -18.359 -14.031 1.00 0.00 C ATOM 603 O HIS A 41 13.086 -17.937 -12.975 1.00 0.00 O ATOM 604 CB HIS A 41 10.296 -18.111 -14.581 1.00 0.00 C ATOM 605 CG HIS A 41 9.927 -18.136 -13.127 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.434 -17.145 -12.341 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.083 -19.305 -12.389 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.279 -17.694 -11.097 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.679 -18.978 -11.175 1.00 0.00 N flip ATOM 0 H HIS A 41 11.396 -18.139 -16.825 1.00 0.00 H new ATOM 0 HA HIS A 41 11.679 -16.499 -14.584 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.565 -17.511 -15.123 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.236 -19.123 -14.980 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.450 -20.261 -12.731 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.906 -17.192 -10.217 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.671 -19.624 -10.386 1.00 0.00 H new ATOM 617 N THR A 42 12.997 -19.550 -14.531 1.00 0.00 N ATOM 618 CA THR A 42 13.906 -20.406 -13.825 1.00 0.00 C ATOM 619 C THR A 42 15.228 -19.670 -13.665 1.00 0.00 C ATOM 620 O THR A 42 15.804 -19.649 -12.589 1.00 0.00 O ATOM 621 CB THR A 42 14.169 -21.702 -14.560 1.00 0.00 C ATOM 622 OG1 THR A 42 12.983 -22.493 -14.593 1.00 0.00 O ATOM 623 CG2 THR A 42 15.280 -22.453 -13.854 1.00 0.00 C ATOM 0 H THR A 42 12.655 -19.925 -15.416 1.00 0.00 H new ATOM 0 HA THR A 42 13.456 -20.653 -12.864 1.00 0.00 H new ATOM 0 HB THR A 42 14.470 -21.488 -15.586 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.296 -22.031 -15.117 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.476 -23.389 -14.377 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.184 -21.844 -13.848 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.980 -22.667 -12.828 1.00 0.00 H new ATOM 631 N ASP A 43 15.717 -19.049 -14.751 1.00 0.00 N ATOM 632 CA ASP A 43 16.992 -18.328 -14.680 1.00 0.00 C ATOM 633 C ASP A 43 16.784 -17.069 -13.851 1.00 0.00 C ATOM 634 O ASP A 43 17.682 -16.626 -13.138 1.00 0.00 O ATOM 635 CB ASP A 43 17.518 -17.898 -16.057 1.00 0.00 C ATOM 636 CG ASP A 43 18.002 -19.084 -16.880 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.200 -20.177 -16.283 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.179 -18.914 -18.114 1.00 0.00 O ATOM 0 H ASP A 43 15.262 -19.032 -15.663 1.00 0.00 H new ATOM 0 HA ASP A 43 17.723 -19.006 -14.239 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.729 -17.378 -16.600 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.336 -17.189 -15.927 1.00 0.00 H new ATOM 643 N CYS A 44 15.589 -16.481 -13.946 1.00 0.00 N ATOM 644 CA CYS A 44 15.298 -15.255 -13.202 1.00 0.00 C ATOM 645 C CYS A 44 15.293 -15.606 -11.763 1.00 0.00 C ATOM 646 O CYS A 44 15.748 -14.845 -10.923 1.00 0.00 O ATOM 647 CB CYS A 44 13.909 -14.650 -13.544 1.00 0.00 C ATOM 648 SG CYS A 44 13.695 -12.985 -12.821 1.00 0.00 S ATOM 0 H CYS A 44 14.820 -16.827 -14.520 1.00 0.00 H new ATOM 0 HA CYS A 44 16.053 -14.514 -13.465 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.794 -14.593 -14.626 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.124 -15.310 -13.174 1.00 0.00 H new ATOM 653 N VAL A 45 14.773 -16.774 -11.460 1.00 0.00 N ATOM 654 CA VAL A 45 14.695 -17.206 -10.107 1.00 0.00 C ATOM 655 C VAL A 45 16.061 -17.647 -9.675 1.00 0.00 C ATOM 656 O VAL A 45 16.473 -17.400 -8.574 1.00 0.00 O ATOM 657 CB VAL A 45 13.755 -18.364 -9.936 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.276 -19.256 -8.797 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.355 -17.807 -9.667 1.00 0.00 C ATOM 0 H VAL A 45 14.401 -17.434 -12.143 1.00 0.00 H new ATOM 0 HA VAL A 45 14.324 -16.375 -9.508 1.00 0.00 H new ATOM 0 HB VAL A 45 13.699 -18.983 -10.831 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.603 -20.102 -8.661 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.272 -19.621 -9.047 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.323 -18.678 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.654 -18.632 -9.539 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.372 -17.202 -8.761 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.041 -17.191 -10.509 1.00 0.00 H new ATOM 669 N ASN A 46 16.767 -18.303 -10.554 1.00 0.00 N ATOM 670 CA ASN A 46 18.082 -18.797 -10.219 1.00 0.00 C ATOM 671 C ASN A 46 18.991 -17.630 -9.898 1.00 0.00 C ATOM 672 O ASN A 46 19.889 -17.750 -9.073 1.00 0.00 O ATOM 673 CB ASN A 46 18.712 -19.562 -11.354 1.00 0.00 C ATOM 674 CG ASN A 46 18.242 -21.002 -11.404 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.061 -21.646 -10.378 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.036 -21.521 -12.633 1.00 0.00 N ATOM 0 H ASN A 46 16.460 -18.509 -11.504 1.00 0.00 H new ATOM 0 HA ASN A 46 17.963 -19.465 -9.366 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.474 -19.071 -12.297 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.797 -19.539 -11.248 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.717 -22.485 -12.733 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.199 -20.949 -13.462 1.00 0.00 H new ATOM 683 N THR A 47 18.778 -16.496 -10.546 1.00 0.00 N ATOM 684 CA THR A 47 19.645 -15.354 -10.298 1.00 0.00 C ATOM 685 C THR A 47 19.012 -14.480 -9.241 1.00 0.00 C ATOM 686 O THR A 47 19.684 -14.021 -8.318 1.00 0.00 O ATOM 687 CB THR A 47 19.862 -14.501 -11.524 1.00 0.00 C ATOM 688 OG1 THR A 47 20.448 -15.283 -12.563 1.00 0.00 O ATOM 689 CG2 THR A 47 20.784 -13.333 -11.154 1.00 0.00 C ATOM 0 H THR A 47 18.036 -16.342 -11.228 1.00 0.00 H new ATOM 0 HA THR A 47 20.610 -15.752 -9.984 1.00 0.00 H new ATOM 0 HB THR A 47 18.908 -14.114 -11.881 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.764 -15.857 -12.966 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.949 -12.708 -12.032 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.320 -12.738 -10.367 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.739 -13.721 -10.800 1.00 0.00 H new ATOM 697 N GLY A 48 17.708 -14.238 -9.360 1.00 0.00 N ATOM 698 CA GLY A 48 17.036 -13.375 -8.409 1.00 0.00 C ATOM 699 C GLY A 48 16.932 -14.079 -7.067 1.00 0.00 C ATOM 700 O GLY A 48 17.112 -13.457 -6.021 1.00 0.00 O ATOM 0 H GLY A 48 17.111 -14.622 -10.093 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.586 -12.440 -8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.042 -13.119 -8.775 1.00 0.00 H new ATOM 704 N CYS A 49 16.637 -15.396 -7.072 1.00 0.00 N ATOM 705 CA CYS A 49 16.483 -16.100 -5.808 1.00 0.00 C ATOM 706 C CYS A 49 16.904 -17.542 -6.006 1.00 0.00 C ATOM 707 O CYS A 49 16.086 -18.461 -5.980 1.00 0.00 O ATOM 708 CB CYS A 49 15.026 -16.098 -5.311 1.00 0.00 C ATOM 709 SG CYS A 49 13.859 -15.951 -6.698 1.00 0.00 S ATOM 0 H CYS A 49 16.507 -15.964 -7.909 1.00 0.00 H new ATOM 0 HA CYS A 49 17.099 -15.589 -5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.826 -17.017 -4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.877 -15.271 -4.617 1.00 0.00 H new ATOM 714 N PRO A 50 18.194 -17.736 -6.199 1.00 0.00 N ATOM 715 CA PRO A 50 18.773 -19.070 -6.400 1.00 0.00 C ATOM 716 C PRO A 50 18.264 -20.072 -5.401 1.00 0.00 C ATOM 717 O PRO A 50 17.825 -21.172 -5.836 1.00 0.00 O ATOM 718 CB PRO A 50 20.301 -18.852 -6.214 1.00 0.00 C ATOM 719 CG PRO A 50 20.451 -17.390 -5.792 1.00 0.00 C ATOM 720 CD PRO A 50 19.193 -16.693 -6.258 1.00 0.00 C ATOM 721 OXT PRO A 50 18.303 -19.763 -4.177 1.00 0.00 O ATOM 0 HA PRO A 50 18.508 -19.476 -7.376 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.705 -19.524 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.842 -19.052 -7.139 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.567 -17.305 -4.712 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.336 -16.942 -6.244 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.936 -15.853 -5.613 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.303 -16.298 -7.268 1.00 0.00 H new TER 729 PRO A 50