USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 Single : A 9 SER OG : rot 152:sc= -0.561 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0633 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -111:sc= 0.57 (180deg=-0.223) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0459) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= 0.0889 (180deg=-0.0591) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0469) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.258 -4.589 -3.727 1.00 15.03 N ATOM 40 CA CYS A 4 10.293 -5.542 -3.346 1.00 24.40 C ATOM 41 C CYS A 4 11.209 -5.853 -4.527 1.00 61.04 C ATOM 42 O CYS A 4 10.836 -5.653 -5.684 1.00 31.30 O ATOM 43 CB CYS A 4 9.661 -6.833 -2.822 1.00 23.53 C ATOM 44 SG CYS A 4 8.708 -7.754 -4.071 1.00 51.24 S ATOM 0 HA CYS A 4 10.891 -5.092 -2.554 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.448 -7.478 -2.433 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.005 -6.591 -1.986 1.00 23.53 H new ATOM 49 N LEU A 5 12.407 -6.342 -4.227 1.00 5.44 N ATOM 50 CA LEU A 5 13.374 -6.682 -5.264 1.00 45.40 C ATOM 51 C LEU A 5 13.104 -8.074 -5.828 1.00 74.35 C ATOM 52 O LEU A 5 12.593 -8.948 -5.130 1.00 34.53 O ATOM 53 CB LEU A 5 14.796 -6.614 -4.703 1.00 64.42 C ATOM 54 CG LEU A 5 15.301 -5.223 -4.320 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.635 -5.320 -3.596 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.424 -4.341 -5.553 1.00 34.22 C ATOM 0 H LEU A 5 12.732 -6.512 -3.275 1.00 5.44 H new ATOM 0 HA LEU A 5 13.272 -5.958 -6.072 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.848 -7.253 -3.821 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.477 -7.035 -5.442 1.00 64.42 H new ATOM 0 HG LEU A 5 14.576 -4.768 -3.644 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.979 -4.320 -3.331 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.515 -5.914 -2.690 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.369 -5.795 -4.247 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.785 -3.355 -5.260 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.127 -4.791 -6.254 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.449 -4.244 -6.030 1.00 34.22 H new ATOM 68 N GLY A 6 13.452 -8.271 -7.096 1.00 43.11 N ATOM 69 CA GLY A 6 13.240 -9.558 -7.731 1.00 71.22 C ATOM 70 C GLY A 6 14.427 -10.487 -7.568 1.00 54.34 C ATOM 71 O GLY A 6 15.400 -10.149 -6.895 1.00 31.32 O ATOM 0 H GLY A 6 13.877 -7.562 -7.694 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.353 -10.028 -7.305 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.043 -9.408 -8.792 1.00 71.22 H new ATOM 75 N ALA A 7 14.346 -11.661 -8.185 1.00 64.43 N ATOM 76 CA ALA A 7 15.422 -12.642 -8.105 1.00 33.11 C ATOM 77 C ALA A 7 16.673 -12.144 -8.821 1.00 0.15 C ATOM 78 O ALA A 7 16.588 -11.527 -9.883 1.00 31.34 O ATOM 79 CB ALA A 7 14.970 -13.971 -8.691 1.00 5.04 C ATOM 0 H ALA A 7 13.547 -11.956 -8.746 1.00 64.43 H new ATOM 0 HA ALA A 7 15.670 -12.787 -7.054 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.783 -14.693 -8.624 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.110 -14.341 -8.133 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.693 -13.832 -9.736 1.00 5.04 H new ATOM 85 N PHE A 8 17.834 -12.415 -8.233 1.00 61.13 N ATOM 86 CA PHE A 8 19.102 -11.993 -8.815 1.00 53.23 C ATOM 87 C PHE A 8 19.190 -10.471 -8.883 1.00 53.41 C ATOM 88 O PHE A 8 19.952 -9.917 -9.675 1.00 72.43 O ATOM 89 CB PHE A 8 19.270 -12.587 -10.214 1.00 12.21 C ATOM 90 CG PHE A 8 18.938 -14.051 -10.288 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.147 -14.545 -11.313 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.415 -14.932 -9.331 1.00 3.32 C ATOM 93 CE1 PHE A 8 17.840 -15.890 -11.382 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.112 -16.279 -9.396 1.00 52.11 C ATOM 95 CZ PHE A 8 18.323 -16.759 -10.424 1.00 0.23 C ATOM 0 H PHE A 8 17.922 -12.925 -7.354 1.00 61.13 H new ATOM 0 HA PHE A 8 19.905 -12.358 -8.175 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.632 -12.042 -10.910 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.299 -12.439 -10.542 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.766 -13.871 -12.066 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.031 -14.562 -8.525 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.222 -16.262 -12.186 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.491 -16.955 -8.644 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.085 -17.811 -10.478 1.00 0.23 H new ATOM 105 N SER A 9 18.404 -9.801 -8.046 1.00 22.20 N ATOM 106 CA SER A 9 18.388 -8.343 -8.013 1.00 51.31 C ATOM 107 C SER A 9 19.429 -7.811 -7.034 1.00 74.03 C ATOM 108 O SER A 9 19.785 -8.481 -6.064 1.00 32.23 O ATOM 109 CB SER A 9 16.999 -7.836 -7.623 1.00 64.22 C ATOM 110 OG SER A 9 16.936 -6.422 -7.688 1.00 3.42 O ATOM 0 H SER A 9 17.770 -10.245 -7.382 1.00 22.20 H new ATOM 0 HA SER A 9 18.633 -7.979 -9.011 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.251 -8.268 -8.288 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.757 -8.168 -6.613 1.00 64.22 H new ATOM 0 HG SER A 9 16.016 -6.144 -7.882 1.00 3.42 H new ATOM 116 N ARG A 10 19.915 -6.602 -7.295 1.00 21.50 N ATOM 117 CA ARG A 10 20.917 -5.979 -6.439 1.00 1.45 C ATOM 118 C ARG A 10 20.391 -5.817 -5.016 1.00 4.24 C ATOM 119 O ARG A 10 19.268 -5.358 -4.805 1.00 51.14 O ATOM 120 CB ARG A 10 21.322 -4.615 -7.001 1.00 63.24 C ATOM 121 CG ARG A 10 20.252 -3.547 -6.840 1.00 34.44 C ATOM 122 CD ARG A 10 20.414 -2.437 -7.867 1.00 13.15 C ATOM 123 NE ARG A 10 19.894 -2.822 -9.176 1.00 71.02 N ATOM 124 CZ ARG A 10 19.777 -1.982 -10.198 1.00 12.44 C ATOM 125 NH1 ARG A 10 20.143 -0.714 -10.062 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 19.295 -2.408 -11.357 1.00 4.11 N ATOM 0 H ARG A 10 19.631 -6.034 -8.093 1.00 21.50 H new ATOM 0 HA ARG A 10 21.792 -6.629 -6.414 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.233 -4.282 -6.503 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.559 -4.723 -8.059 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.266 -4.000 -6.944 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.305 -3.126 -5.836 1.00 34.44 H new ATOM 0 HD2 ARG A 10 19.896 -1.543 -7.520 1.00 13.15 H new ATOM 0 HD3 ARG A 10 21.469 -2.178 -7.958 1.00 13.15 H new ATOM 0 HE ARG A 10 19.604 -3.790 -9.313 1.00 71.02 H new ATOM 0 HH11 ARG A 10 20.515 -0.383 -9.172 1.00 64.32 H new ATOM 0 HH12 ARG A 10 20.053 -0.070 -10.848 1.00 64.32 H new ATOM 0 HH21 ARG A 10 19.013 -3.382 -11.465 1.00 4.11 H new ATOM 0 HH22 ARG A 10 19.206 -1.761 -12.141 1.00 4.11 H new ATOM 140 N CYS A 11 21.210 -6.200 -4.041 1.00 2.53 N ATOM 141 CA CYS A 11 20.827 -6.100 -2.638 1.00 12.20 C ATOM 142 C CYS A 11 22.006 -6.436 -1.729 1.00 32.42 C ATOM 143 O CYS A 11 22.918 -7.165 -2.120 1.00 2.01 O ATOM 144 CB CYS A 11 19.655 -7.037 -2.338 1.00 35.01 C ATOM 145 SG CYS A 11 20.102 -8.803 -2.312 1.00 42.22 S ATOM 0 H CYS A 11 22.143 -6.582 -4.197 1.00 2.53 H new ATOM 0 HA CYS A 11 20.520 -5.072 -2.443 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.226 -6.768 -1.373 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.878 -6.881 -3.087 1.00 35.01 H new ATOM 150 N SER A 12 21.981 -5.899 -0.513 1.00 44.13 N ATOM 151 CA SER A 12 23.048 -6.139 0.452 1.00 23.44 C ATOM 152 C SER A 12 22.588 -7.101 1.543 1.00 50.32 C ATOM 153 O SER A 12 21.394 -7.293 1.774 1.00 64.41 O ATOM 154 CB SER A 12 23.504 -4.820 1.077 1.00 4.52 C ATOM 155 OG SER A 12 23.636 -4.939 2.483 1.00 71.50 O ATOM 0 H SER A 12 21.233 -5.295 -0.173 1.00 44.13 H new ATOM 0 HA SER A 12 23.887 -6.592 -0.076 1.00 23.44 H new ATOM 0 HB2 SER A 12 24.458 -4.519 0.643 1.00 4.52 H new ATOM 0 HB3 SER A 12 22.785 -4.035 0.841 1.00 4.52 H new ATOM 0 HG SER A 12 23.930 -4.082 2.858 1.00 71.50 H new ATOM 161 N PRO A 13 23.558 -7.719 2.233 1.00 32.44 N ATOM 162 CA PRO A 13 23.279 -8.670 3.312 1.00 4.52 C ATOM 163 C PRO A 13 22.698 -7.990 4.548 1.00 24.03 C ATOM 164 O PRO A 13 21.894 -8.577 5.272 1.00 34.20 O ATOM 165 CB PRO A 13 24.654 -9.266 3.625 1.00 1.50 C ATOM 166 CG PRO A 13 25.625 -8.221 3.198 1.00 21.34 C ATOM 167 CD PRO A 13 25.002 -7.537 2.012 1.00 13.32 C ATOM 0 HA PRO A 13 22.535 -9.411 3.020 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.756 -9.491 4.687 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.813 -10.199 3.085 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.814 -7.511 4.003 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.585 -8.665 2.933 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.272 -6.482 1.969 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.325 -7.987 1.073 1.00 13.32 H new ATOM 175 N LYS A 14 23.112 -6.750 4.784 1.00 41.42 N ATOM 176 CA LYS A 14 22.632 -5.989 5.932 1.00 5.21 C ATOM 177 C LYS A 14 21.338 -5.256 5.596 1.00 64.44 C ATOM 178 O LYS A 14 20.441 -5.147 6.430 1.00 61.31 O ATOM 179 CB LYS A 14 23.697 -4.986 6.385 1.00 12.11 C ATOM 180 CG LYS A 14 24.985 -5.638 6.856 1.00 71.10 C ATOM 181 CD LYS A 14 26.001 -4.602 7.309 1.00 64.24 C ATOM 182 CE LYS A 14 27.027 -5.205 8.255 1.00 1.43 C ATOM 183 NZ LYS A 14 28.043 -6.015 7.527 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.779 -6.250 4.196 1.00 41.42 H new ATOM 0 HA LYS A 14 22.432 -6.689 6.743 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.922 -4.310 5.560 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.291 -4.378 7.193 1.00 12.11 H new ATOM 0 HG2 LYS A 14 24.769 -6.321 7.678 1.00 71.10 H new ATOM 0 HG3 LYS A 14 25.408 -6.235 6.048 1.00 71.10 H new ATOM 0 HD2 LYS A 14 26.508 -4.183 6.440 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.487 -3.779 7.805 1.00 64.24 H new ATOM 0 HE2 LYS A 14 27.525 -4.408 8.807 1.00 1.43 H new ATOM 0 HE3 LYS A 14 26.520 -5.832 8.989 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.725 -6.409 8.206 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.571 -6.791 7.021 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 28.544 -5.411 6.845 1.00 63.32 H new ATOM 197 N ASN A 15 21.248 -4.755 4.367 1.00 2.35 N ATOM 198 CA ASN A 15 20.062 -4.033 3.922 1.00 32.43 C ATOM 199 C ASN A 15 19.283 -4.849 2.895 1.00 2.33 C ATOM 200 O ASN A 15 18.725 -4.300 1.945 1.00 70.43 O ATOM 201 CB ASN A 15 20.458 -2.683 3.322 1.00 44.44 C ATOM 202 CG ASN A 15 21.029 -1.734 4.359 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.299 -1.190 5.187 1.00 20.01 O ATOM 204 ND2 ASN A 15 22.341 -1.532 4.316 1.00 61.41 N ATOM 0 H ASN A 15 21.982 -4.836 3.663 1.00 2.35 H new ATOM 0 HA ASN A 15 19.422 -3.865 4.788 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.194 -2.841 2.534 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.585 -2.225 2.856 1.00 44.44 H new ATOM 0 HD21 ASN A 15 22.783 -0.904 4.988 1.00 61.41 H new ATOM 0 HD22 ASN A 15 22.907 -2.005 3.611 1.00 61.41 H new ATOM 211 N ASP A 16 19.248 -6.162 3.095 1.00 23.54 N ATOM 212 CA ASP A 16 18.535 -7.055 2.187 1.00 0.22 C ATOM 213 C ASP A 16 17.062 -6.670 2.093 1.00 55.13 C ATOM 214 O ASP A 16 16.320 -6.766 3.071 1.00 12.30 O ATOM 215 CB ASP A 16 18.668 -8.504 2.655 1.00 1.04 C ATOM 216 CG ASP A 16 17.571 -9.394 2.103 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.091 -10.275 2.848 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.193 -9.209 0.927 1.00 74.24 O1- ATOM 0 H ASP A 16 19.704 -6.632 3.877 1.00 23.54 H new ATOM 0 HA ASP A 16 18.981 -6.959 1.197 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.638 -8.895 2.347 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.643 -8.535 3.744 1.00 1.04 H new ATOM 223 N LYS A 17 16.644 -6.233 0.910 1.00 65.31 N ATOM 224 CA LYS A 17 15.260 -5.834 0.686 1.00 64.42 C ATOM 225 C LYS A 17 14.680 -6.543 -0.534 1.00 34.21 C ATOM 226 O LYS A 17 14.424 -5.918 -1.563 1.00 64.44 O ATOM 227 CB LYS A 17 15.169 -4.317 0.499 1.00 0.12 C ATOM 228 CG LYS A 17 16.100 -3.780 -0.572 1.00 64.12 C ATOM 229 CD LYS A 17 16.295 -2.279 -0.440 1.00 20.23 C ATOM 230 CE LYS A 17 17.341 -1.944 0.614 1.00 73.15 C ATOM 231 NZ LYS A 17 18.726 -2.128 0.098 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.245 -6.146 0.091 1.00 65.31 H new ATOM 0 HA LYS A 17 14.679 -6.122 1.562 1.00 64.42 H new ATOM 0 HB2 LYS A 17 14.143 -4.052 0.243 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.398 -3.828 1.446 1.00 0.12 H new ATOM 0 HG2 LYS A 17 17.065 -4.281 -0.501 1.00 64.12 H new ATOM 0 HG3 LYS A 17 15.694 -4.010 -1.557 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.599 -1.864 -1.401 1.00 20.23 H new ATOM 0 HD3 LYS A 17 15.347 -1.810 -0.176 1.00 20.23 H new ATOM 0 HE2 LYS A 17 17.209 -0.913 0.942 1.00 73.15 H new ATOM 0 HE3 LYS A 17 17.192 -2.578 1.488 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 19.169 -2.940 0.574 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 18.694 -2.303 -0.927 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 19.283 -1.270 0.286 1.00 54.54 H new ATOM 245 N CYS A 18 14.472 -7.849 -0.409 1.00 52.13 N ATOM 246 CA CYS A 18 13.920 -8.644 -1.501 1.00 72.21 C ATOM 247 C CYS A 18 12.608 -9.300 -1.085 1.00 34.33 C ATOM 248 O CYS A 18 12.334 -9.472 0.103 1.00 62.51 O ATOM 249 CB CYS A 18 14.923 -9.713 -1.938 1.00 73.01 C ATOM 250 SG CYS A 18 16.519 -9.046 -2.510 1.00 71.41 S ATOM 0 H CYS A 18 14.677 -8.380 0.437 1.00 52.13 H new ATOM 0 HA CYS A 18 13.722 -7.977 -2.340 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.103 -10.390 -1.103 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.481 -10.305 -2.739 1.00 73.01 H new ATOM 255 N CYS A 19 11.798 -9.667 -2.073 1.00 63.21 N ATOM 256 CA CYS A 19 10.513 -10.305 -1.812 1.00 44.14 C ATOM 257 C CYS A 19 10.663 -11.437 -0.800 1.00 14.12 C ATOM 258 O CYS A 19 11.764 -11.916 -0.526 1.00 31.31 O ATOM 259 CB CYS A 19 9.916 -10.846 -3.113 1.00 3.51 C ATOM 260 SG CYS A 19 8.638 -9.775 -3.848 1.00 44.04 S ATOM 0 H CYS A 19 12.009 -9.533 -3.062 1.00 63.21 H new ATOM 0 HA CYS A 19 9.841 -9.555 -1.395 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.718 -10.986 -3.838 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.485 -11.829 -2.921 1.00 3.51 H new ATOM 265 N PRO A 20 9.531 -11.875 -0.229 1.00 65.15 N ATOM 266 CA PRO A 20 9.510 -12.955 0.761 1.00 40.34 C ATOM 267 C PRO A 20 9.841 -14.311 0.147 1.00 73.01 C ATOM 268 O PRO A 20 9.789 -14.481 -1.070 1.00 33.22 O ATOM 269 CB PRO A 20 8.068 -12.939 1.274 1.00 54.43 C ATOM 270 CG PRO A 20 7.276 -12.345 0.160 1.00 61.04 C ATOM 271 CD PRO A 20 8.184 -11.350 -0.508 1.00 23.22 C ATOM 0 HA PRO A 20 10.256 -12.806 1.541 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.722 -13.944 1.514 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.978 -12.346 2.184 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.954 -13.113 -0.543 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.375 -11.860 0.537 1.00 61.04 H new ATOM 0 HD2 PRO A 20 7.992 -11.286 -1.579 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.051 -10.348 -0.100 1.00 23.22 H new ATOM 279 N ASN A 21 10.182 -15.274 0.998 1.00 13.42 N ATOM 280 CA ASN A 21 10.521 -16.615 0.539 1.00 73.53 C ATOM 281 C ASN A 21 11.824 -16.604 -0.256 1.00 64.44 C ATOM 282 O ASN A 21 12.107 -17.531 -1.016 1.00 42.22 O ATOM 283 CB ASN A 21 9.390 -17.184 -0.322 1.00 30.11 C ATOM 284 CG ASN A 21 8.893 -18.523 0.189 1.00 54.24 C ATOM 285 OD1 ASN A 21 8.331 -18.613 1.280 1.00 33.30 O ATOM 286 ND2 ASN A 21 9.099 -19.570 -0.601 1.00 51.34 N ATOM 0 H ASN A 21 10.231 -15.150 2.009 1.00 13.42 H new ATOM 0 HA ASN A 21 10.655 -17.249 1.415 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.562 -16.476 -0.343 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.740 -17.297 -1.348 1.00 30.11 H new ATOM 0 HD21 ASN A 21 8.787 -20.497 -0.311 1.00 51.34 H new ATOM 0 HD22 ASN A 21 9.570 -19.448 -1.498 1.00 51.34 H new ATOM 293 N TYR A 22 12.611 -15.552 -0.075 1.00 12.41 N ATOM 294 CA TYR A 22 13.883 -15.419 -0.776 1.00 11.44 C ATOM 295 C TYR A 22 15.038 -15.273 0.211 1.00 73.44 C ATOM 296 O TYR A 22 14.846 -15.353 1.425 1.00 50.23 O ATOM 297 CB TYR A 22 13.847 -14.213 -1.718 1.00 14.02 C ATOM 298 CG TYR A 22 13.074 -14.464 -2.993 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.788 -13.966 -3.158 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.630 -15.199 -4.032 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.078 -14.193 -4.320 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.929 -15.431 -5.199 1.00 52.44 C ATOM 303 CZ TYR A 22 11.652 -14.926 -5.339 1.00 22.05 C ATOM 304 OH TYR A 22 10.949 -15.154 -6.499 1.00 65.51 O ATOM 0 H TYR A 22 12.392 -14.777 0.551 1.00 12.41 H new ATOM 0 HA TYR A 22 14.042 -16.325 -1.361 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.403 -13.367 -1.194 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.869 -13.930 -1.972 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.336 -13.391 -2.363 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.629 -15.596 -3.925 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.079 -13.799 -4.431 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.377 -16.004 -5.997 1.00 52.44 H new ATOM 0 HH TYR A 22 11.497 -15.685 -7.114 1.00 65.51 H new ATOM 314 N LYS A 23 16.236 -15.055 -0.319 1.00 21.22 N ATOM 315 CA LYS A 23 17.423 -14.895 0.514 1.00 43.42 C ATOM 316 C LYS A 23 18.461 -14.022 -0.183 1.00 72.43 C ATOM 317 O LYS A 23 18.615 -14.075 -1.404 1.00 20.52 O ATOM 318 CB LYS A 23 18.028 -16.262 0.843 1.00 11.31 C ATOM 319 CG LYS A 23 17.558 -16.830 2.170 1.00 33.23 C ATOM 320 CD LYS A 23 18.067 -16.008 3.342 1.00 41.41 C ATOM 321 CE LYS A 23 18.203 -16.852 4.600 1.00 31.43 C ATOM 322 NZ LYS A 23 19.167 -16.256 5.566 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.412 -14.985 -1.321 1.00 21.22 H new ATOM 0 HA LYS A 23 17.124 -14.405 1.440 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.776 -16.963 0.047 1.00 11.31 H new ATOM 0 HB3 LYS A 23 19.114 -16.175 0.859 1.00 11.31 H new ATOM 0 HG2 LYS A 23 16.469 -16.857 2.190 1.00 33.23 H new ATOM 0 HG3 LYS A 23 17.904 -17.859 2.269 1.00 33.23 H new ATOM 0 HD2 LYS A 23 19.034 -15.572 3.089 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.384 -15.180 3.531 1.00 41.41 H new ATOM 0 HE2 LYS A 23 17.228 -16.954 5.076 1.00 31.43 H new ATOM 0 HE3 LYS A 23 18.532 -17.855 4.330 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 19.232 -16.861 6.410 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 20.104 -16.182 5.121 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 18.840 -15.309 5.843 1.00 23.23 H new ATOM 336 N CYS A 24 19.174 -13.219 0.601 1.00 63.23 N ATOM 337 CA CYS A 24 20.199 -12.335 0.060 1.00 2.45 C ATOM 338 C CYS A 24 21.589 -12.769 0.518 1.00 24.42 C ATOM 339 O CYS A 24 22.019 -12.447 1.626 1.00 51.04 O ATOM 340 CB CYS A 24 19.938 -10.891 0.491 1.00 55.41 C ATOM 341 SG CYS A 24 20.800 -9.644 -0.518 1.00 21.31 S ATOM 0 H CYS A 24 19.060 -13.163 1.613 1.00 63.23 H new ATOM 0 HA CYS A 24 20.157 -12.396 -1.027 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.866 -10.699 0.448 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.242 -10.774 1.531 1.00 55.41 H new ATOM 346 N SER A 25 22.287 -13.503 -0.343 1.00 31.33 N ATOM 347 CA SER A 25 23.627 -13.985 -0.027 1.00 72.03 C ATOM 348 C SER A 25 24.677 -12.927 -0.355 1.00 5.10 C ATOM 349 O SER A 25 24.638 -12.308 -1.419 1.00 73.33 O ATOM 350 CB SER A 25 23.924 -15.272 -0.799 1.00 0.41 C ATOM 351 OG SER A 25 23.821 -16.406 0.043 1.00 20.10 O ATOM 0 H SER A 25 21.947 -13.777 -1.265 1.00 31.33 H new ATOM 0 HA SER A 25 23.669 -14.193 1.042 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.228 -15.369 -1.632 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.926 -15.221 -1.225 1.00 0.41 H new ATOM 0 HG SER A 25 24.014 -17.216 -0.474 1.00 20.10 H new ATOM 357 N SER A 26 25.613 -12.727 0.565 1.00 23.20 N ATOM 358 CA SER A 26 26.672 -11.741 0.377 1.00 12.01 C ATOM 359 C SER A 26 27.636 -12.183 -0.720 1.00 50.22 C ATOM 360 O SER A 26 28.331 -11.363 -1.319 1.00 13.35 O ATOM 361 CB SER A 26 27.435 -11.525 1.686 1.00 21.41 C ATOM 362 OG SER A 26 28.424 -12.523 1.870 1.00 74.42 O ATOM 0 H SER A 26 25.661 -13.234 1.449 1.00 23.20 H new ATOM 0 HA SER A 26 26.211 -10.801 0.075 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.904 -10.541 1.679 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.738 -11.540 2.524 1.00 21.41 H new ATOM 0 HG SER A 26 28.899 -12.362 2.712 1.00 74.42 H new ATOM 368 N LYS A 27 27.672 -13.486 -0.978 1.00 53.10 N ATOM 369 CA LYS A 27 28.547 -14.040 -2.003 1.00 72.13 C ATOM 370 C LYS A 27 28.367 -13.305 -3.328 1.00 61.11 C ATOM 371 O LYS A 27 29.307 -12.703 -3.847 1.00 23.34 O ATOM 372 CB LYS A 27 28.266 -15.532 -2.193 1.00 21.54 C ATOM 373 CG LYS A 27 28.985 -16.419 -1.191 1.00 55.42 C ATOM 374 CD LYS A 27 28.972 -17.875 -1.627 1.00 31.24 C ATOM 375 CE LYS A 27 27.679 -18.566 -1.226 1.00 22.55 C ATOM 376 NZ LYS A 27 27.643 -18.875 0.230 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.104 -14.179 -0.490 1.00 53.10 H new ATOM 0 HA LYS A 27 29.578 -13.911 -1.673 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.193 -15.704 -2.113 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.561 -15.823 -3.201 1.00 21.54 H new ATOM 0 HG2 LYS A 27 30.015 -16.081 -1.078 1.00 55.42 H new ATOM 0 HG3 LYS A 27 28.510 -16.326 -0.214 1.00 55.42 H new ATOM 0 HD2 LYS A 27 29.096 -17.933 -2.708 1.00 31.24 H new ATOM 0 HD3 LYS A 27 29.818 -18.397 -1.180 1.00 31.24 H new ATOM 0 HE2 LYS A 27 26.832 -17.929 -1.483 1.00 22.55 H new ATOM 0 HE3 LYS A 27 27.569 -19.489 -1.796 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 26.830 -19.491 0.434 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 28.522 -19.359 0.504 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 27.552 -17.991 0.770 1.00 0.24 H new ATOM 390 N ASP A 28 27.155 -13.358 -3.868 1.00 21.34 N ATOM 391 CA ASP A 28 26.851 -12.694 -5.131 1.00 70.10 C ATOM 392 C ASP A 28 26.182 -11.345 -4.889 1.00 12.41 C ATOM 393 O ASP A 28 26.093 -10.514 -5.793 1.00 75.54 O ATOM 394 CB ASP A 28 25.948 -13.580 -5.992 1.00 63.45 C ATOM 395 CG ASP A 28 26.723 -14.349 -7.043 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.072 -15.520 -6.784 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.982 -13.781 -8.125 1.00 40.51 O1- ATOM 0 H ASP A 28 26.367 -13.854 -3.452 1.00 21.34 H new ATOM 0 HA ASP A 28 27.789 -12.523 -5.659 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.416 -14.283 -5.351 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.195 -12.961 -6.480 1.00 63.45 H new ATOM 402 N LEU A 29 25.710 -11.136 -3.665 1.00 23.51 N ATOM 403 CA LEU A 29 25.047 -9.888 -3.304 1.00 34.44 C ATOM 404 C LEU A 29 23.761 -9.703 -4.103 1.00 22.52 C ATOM 405 O LEU A 29 23.461 -8.604 -4.569 1.00 72.13 O ATOM 406 CB LEU A 29 25.984 -8.702 -3.542 1.00 24.32 C ATOM 407 CG LEU A 29 27.400 -8.843 -2.983 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.372 -7.977 -3.769 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.430 -8.476 -1.507 1.00 33.24 C ATOM 0 H LEU A 29 25.774 -11.814 -2.906 1.00 23.51 H new ATOM 0 HA LEU A 29 24.791 -9.935 -2.245 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.054 -8.530 -4.616 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.530 -7.812 -3.106 1.00 24.32 H new ATOM 0 HG LEU A 29 27.708 -9.884 -3.084 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.375 -8.090 -3.357 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.372 -8.287 -4.814 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.067 -6.933 -3.700 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.446 -8.582 -1.126 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.102 -7.444 -1.382 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.764 -9.138 -0.954 1.00 33.24 H new ATOM 421 N TRP A 30 23.007 -10.786 -4.257 1.00 11.11 N ATOM 422 CA TRP A 30 21.752 -10.742 -4.999 1.00 2.03 C ATOM 423 C TRP A 30 20.666 -11.534 -4.279 1.00 15.11 C ATOM 424 O TRP A 30 20.867 -12.006 -3.160 1.00 12.24 O ATOM 425 CB TRP A 30 21.950 -11.294 -6.412 1.00 73.34 C ATOM 426 CG TRP A 30 22.437 -12.712 -6.433 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.601 -13.538 -5.357 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.823 -13.468 -7.585 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.066 -14.762 -5.772 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.209 -14.745 -7.134 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.876 -13.192 -8.954 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.645 -15.741 -8.004 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.310 -14.181 -9.817 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.688 -15.444 -9.339 1.00 3.11 C ATOM 0 H TRP A 30 23.242 -11.704 -3.879 1.00 11.11 H new ATOM 0 HA TRP A 30 21.435 -9.701 -5.064 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.006 -11.234 -6.954 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.663 -10.664 -6.944 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.395 -13.268 -4.332 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.271 -15.555 -5.164 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.583 -12.223 -9.331 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 23.939 -16.714 -7.638 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.359 -13.978 -10.877 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.020 -16.197 -10.038 1.00 3.11 H new ATOM 445 N CYS A 31 19.515 -11.677 -4.927 1.00 13.10 N ATOM 446 CA CYS A 31 18.397 -12.412 -4.349 1.00 53.23 C ATOM 447 C CYS A 31 18.345 -13.838 -4.891 1.00 60.33 C ATOM 448 O CYS A 31 18.532 -14.067 -6.085 1.00 73.22 O ATOM 449 CB CYS A 31 17.079 -11.693 -4.644 1.00 11.20 C ATOM 450 SG CYS A 31 17.123 -9.899 -4.331 1.00 42.54 S ATOM 0 H CYS A 31 19.332 -11.293 -5.854 1.00 13.10 H new ATOM 0 HA CYS A 31 18.544 -12.458 -3.270 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.811 -11.862 -5.687 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.291 -12.138 -4.036 1.00 11.20 H new ATOM 455 N LYS A 32 18.088 -14.792 -4.003 1.00 4.22 N ATOM 456 CA LYS A 32 18.009 -16.196 -4.390 1.00 23.14 C ATOM 457 C LYS A 32 16.795 -16.867 -3.756 1.00 33.41 C ATOM 458 O LYS A 32 16.362 -16.489 -2.667 1.00 61.31 O ATOM 459 CB LYS A 32 19.285 -16.933 -3.979 1.00 74.12 C ATOM 460 CG LYS A 32 20.527 -16.453 -4.710 1.00 1.31 C ATOM 461 CD LYS A 32 21.425 -17.613 -5.104 1.00 70.04 C ATOM 462 CE LYS A 32 20.774 -18.488 -6.165 1.00 65.31 C ATOM 463 NZ LYS A 32 21.336 -18.228 -7.520 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.931 -14.619 -3.010 1.00 4.22 H new ATOM 0 HA LYS A 32 17.904 -16.243 -5.474 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.435 -16.811 -2.906 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.154 -17.999 -4.164 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.234 -15.899 -5.602 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.081 -15.763 -4.074 1.00 1.31 H new ATOM 0 HD2 LYS A 32 22.373 -17.229 -5.480 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.651 -18.215 -4.224 1.00 70.04 H new ATOM 0 HE2 LYS A 32 20.917 -19.538 -5.908 1.00 65.31 H new ATOM 0 HE3 LYS A 32 19.699 -18.306 -6.177 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 20.623 -18.457 -8.241 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.600 -17.225 -7.600 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 22.178 -18.820 -7.666 1.00 5.14 H new ATOM 477 N TYR A 33 16.252 -17.867 -4.442 1.00 10.33 N ATOM 478 CA TYR A 33 15.088 -18.590 -3.947 1.00 32.45 C ATOM 479 C TYR A 33 15.497 -19.647 -2.926 1.00 51.00 C ATOM 480 O TYR A 33 16.403 -20.445 -3.169 1.00 43.42 O ATOM 481 CB TYR A 33 14.338 -19.249 -5.106 1.00 71.11 C ATOM 482 CG TYR A 33 15.106 -20.372 -5.764 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.995 -20.117 -6.801 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.943 -21.688 -5.350 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.700 -21.140 -7.406 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.645 -22.717 -5.948 1.00 14.11 C ATOM 487 CZ TYR A 33 16.521 -22.439 -6.976 1.00 34.23 C ATOM 488 OH TYR A 33 17.220 -23.462 -7.575 1.00 3.31 O ATOM 0 H TYR A 33 16.600 -18.195 -5.343 1.00 10.33 H new ATOM 0 HA TYR A 33 14.429 -17.873 -3.458 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.388 -19.636 -4.739 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.106 -18.492 -5.855 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.137 -19.102 -7.140 1.00 20.23 H new ATOM 0 HD2 TYR A 33 14.256 -21.911 -4.547 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.387 -20.924 -8.211 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.508 -23.734 -5.612 1.00 14.11 H new ATOM 0 HH TYR A 33 16.979 -24.313 -7.154 1.00 3.31 H new ATOM 498 N LYS A 34 14.823 -19.648 -1.781 1.00 1.23 N ATOM 499 CA LYS A 34 15.112 -20.607 -0.722 1.00 21.24 C ATOM 500 C LYS A 34 13.825 -21.172 -0.132 1.00 3.31 C ATOM 501 O LYS A 34 12.970 -20.425 0.347 1.00 45.23 O ATOM 502 CB LYS A 34 15.943 -19.945 0.380 1.00 54.43 C ATOM 503 CG LYS A 34 17.427 -19.875 0.065 1.00 51.52 C ATOM 504 CD LYS A 34 18.069 -21.252 0.097 1.00 41.51 C ATOM 505 CE LYS A 34 19.587 -21.159 0.109 1.00 24.22 C ATOM 506 NZ LYS A 34 20.106 -20.742 1.441 1.00 11.31 N1+ ATOM 0 H LYS A 34 14.071 -18.994 -1.563 1.00 1.23 H new ATOM 0 HA LYS A 34 15.682 -21.428 -1.156 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.568 -18.936 0.549 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.803 -20.497 1.310 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.570 -19.428 -0.919 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.923 -19.225 0.786 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.730 -21.792 0.981 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.745 -21.826 -0.771 1.00 41.51 H new ATOM 0 HE2 LYS A 34 20.012 -22.126 -0.160 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.913 -20.445 -0.648 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 21.143 -20.821 1.450 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.832 -19.756 1.627 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.706 -21.358 2.178 1.00 11.31 H new