USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 4 CYS SG : rot -165:sc= -1.45 USER MOD Set 1.2: A 9 CYS SG : rot 151:sc= 0.644 USER MOD Set 1.3: A 22 HIS : no HD1:sc= -1.08 X(o=-1.7,f=-1.2) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.237 K(o=-1.7,f=-2.7) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0.129 (180deg=0.0502) USER MOD Single : A 14 THR OG1 : rot -28:sc= 0.523 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00685 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 1.08 (180deg=0.938) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.482 -0.250 4.075 1.00 0.94 N ATOM 2 CA PRO A 1 -10.379 -0.214 3.093 1.00 0.45 C ATOM 3 C PRO A 1 -9.053 0.037 3.798 1.00 0.37 C ATOM 4 O PRO A 1 -9.025 0.310 4.998 1.00 0.55 O ATOM 5 CB PRO A 1 -10.651 0.891 2.082 1.00 1.13 C ATOM 6 CG PRO A 1 -11.791 1.637 2.678 1.00 1.31 C ATOM 7 CD PRO A 1 -12.529 0.651 3.555 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.162 0.057 4.994 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.840 -1.199 4.185 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.319 -1.174 2.580 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.780 1.532 1.945 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.905 0.485 1.103 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.437 2.487 3.261 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.445 2.033 1.901 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -13.053 1.158 4.366 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.278 0.100 2.987 1.00 1.20 H new ATOM 17 N PHE A 2 -7.963 -0.055 3.051 1.00 0.25 N ATOM 18 CA PHE A 2 -6.632 0.169 3.591 1.00 0.26 C ATOM 19 C PHE A 2 -5.942 1.272 2.796 1.00 0.26 C ATOM 20 O PHE A 2 -6.047 1.306 1.571 1.00 0.37 O ATOM 21 CB PHE A 2 -5.800 -1.117 3.517 1.00 0.34 C ATOM 22 CG PHE A 2 -6.449 -2.300 4.176 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.218 -3.184 3.438 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.293 -2.526 5.535 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.818 -4.272 4.042 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.890 -3.613 6.143 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.644 -4.490 5.397 1.00 0.35 C ATOM 0 H PHE A 2 -7.977 -0.286 2.058 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.720 0.468 4.636 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.610 -1.355 2.471 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.832 -0.939 3.984 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.350 -3.021 2.379 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.698 -1.844 6.125 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.422 -4.951 3.458 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.765 -3.775 7.204 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.100 -5.348 5.869 1.00 0.35 H new ATOM 59 N CYS A 4 -2.463 3.596 1.617 1.00 0.22 N ATOM 60 CA CYS A 4 -1.019 3.640 1.479 1.00 0.30 C ATOM 61 C CYS A 4 -0.385 4.475 2.596 1.00 0.67 C ATOM 62 O CYS A 4 0.601 4.066 3.215 1.00 1.71 O ATOM 63 CB CYS A 4 -0.652 4.210 0.109 1.00 0.29 C ATOM 64 SG CYS A 4 1.026 4.854 0.021 1.00 0.40 S ATOM 0 HA CYS A 4 -0.629 2.625 1.561 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.773 3.431 -0.643 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.352 5.007 -0.143 1.00 0.29 H new ATOM 0 HG CYS A 4 1.151 5.597 -1.039 1.00 0.40 H new ATOM 69 N THR A 5 -0.973 5.648 2.835 1.00 0.40 N ATOM 70 CA THR A 5 -0.581 6.529 3.932 1.00 0.47 C ATOM 71 C THR A 5 0.799 7.161 3.687 1.00 0.41 C ATOM 72 O THR A 5 1.389 7.778 4.577 1.00 0.54 O ATOM 73 CB THR A 5 -0.611 5.777 5.287 1.00 0.82 C ATOM 74 OG1 THR A 5 -1.810 4.990 5.372 1.00 1.39 O ATOM 75 CG2 THR A 5 -0.583 6.746 6.462 1.00 1.47 C ATOM 0 H THR A 5 -1.739 6.014 2.269 1.00 0.40 H new ATOM 0 HA THR A 5 -1.310 7.338 3.975 1.00 0.47 H new ATOM 0 HB THR A 5 0.273 5.141 5.335 1.00 0.82 H new ATOM 0 HG1 THR A 5 -1.828 4.513 6.228 1.00 1.39 H new ATOM 0 HG21 THR A 5 -0.605 6.185 7.397 1.00 1.47 H new ATOM 0 HG22 THR A 5 0.327 7.344 6.419 1.00 1.47 H new ATOM 0 HG23 THR A 5 -1.451 7.403 6.412 1.00 1.47 H new ATOM 83 N TRP A 6 1.307 7.023 2.466 1.00 0.37 N ATOM 84 CA TRP A 6 2.544 7.680 2.089 1.00 0.47 C ATOM 85 C TRP A 6 2.253 9.136 1.762 1.00 0.61 C ATOM 86 O TRP A 6 1.274 9.440 1.070 1.00 0.63 O ATOM 87 CB TRP A 6 3.186 6.984 0.893 1.00 0.47 C ATOM 88 CG TRP A 6 4.608 7.378 0.654 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.058 8.450 -0.059 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.769 6.690 1.125 1.00 0.67 C ATOM 91 NE1 TRP A 6 6.429 8.471 -0.058 1.00 0.85 N ATOM 92 CE2 TRP A 6 6.891 7.400 0.662 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.968 5.542 1.895 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.192 6.997 0.944 1.00 0.94 C ATOM 95 CZ3 TRP A 6 7.258 5.144 2.175 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.356 5.869 1.701 1.00 0.94 C ATOM 0 H TRP A 6 0.880 6.464 1.727 1.00 0.37 H new ATOM 0 HA TRP A 6 3.246 7.625 2.921 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.139 5.906 1.044 1.00 0.47 H new ATOM 0 HB3 TRP A 6 2.603 7.206 -0.000 1.00 0.47 H new ATOM 0 HD1 TRP A 6 4.428 9.175 -0.552 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.011 9.171 -0.519 1.00 0.85 H new ATOM 0 HE3 TRP A 6 5.126 4.976 2.265 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.042 7.554 0.579 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 7.423 4.258 2.770 1.00 0.82 H new ATOM 0 HH2 TRP A 6 9.354 5.531 1.937 1.00 0.94 H new ATOM 120 N GLY A 8 1.539 12.383 0.350 1.00 0.95 N ATOM 121 CA GLY A 8 1.308 12.917 -0.979 1.00 0.93 C ATOM 122 C GLY A 8 0.974 11.854 -2.008 1.00 0.76 C ATOM 123 O GLY A 8 0.883 12.148 -3.202 1.00 0.83 O ATOM 0 HA2 GLY A 8 0.492 13.638 -0.935 1.00 0.93 H new ATOM 0 HA3 GLY A 8 2.196 13.459 -1.304 1.00 0.93 H new ATOM 127 N CYS A 9 0.794 10.618 -1.563 1.00 0.61 N ATOM 128 CA CYS A 9 0.472 9.536 -2.479 1.00 0.55 C ATOM 129 C CYS A 9 -1.039 9.442 -2.685 1.00 0.92 C ATOM 130 O CYS A 9 -1.528 9.592 -3.807 1.00 1.94 O ATOM 131 CB CYS A 9 1.032 8.214 -1.954 1.00 0.42 C ATOM 132 SG CYS A 9 0.992 6.865 -3.156 1.00 0.36 S ATOM 0 H CYS A 9 0.865 10.343 -0.583 1.00 0.61 H new ATOM 0 HA CYS A 9 0.934 9.745 -3.444 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.062 8.370 -1.634 1.00 0.42 H new ATOM 0 HB3 CYS A 9 0.465 7.917 -1.072 1.00 0.42 H new ATOM 0 HG CYS A 9 1.964 6.037 -2.911 1.00 0.36 H new ATOM 137 N GLY A 10 -1.775 9.210 -1.606 1.00 0.51 N ATOM 138 CA GLY A 10 -3.224 9.157 -1.691 1.00 0.65 C ATOM 139 C GLY A 10 -3.717 7.971 -2.496 1.00 0.58 C ATOM 140 O GLY A 10 -4.298 8.136 -3.571 1.00 0.90 O ATOM 0 H GLY A 10 -1.395 9.057 -0.672 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -3.642 9.108 -0.685 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.592 10.077 -2.144 1.00 0.65 H new ATOM 144 N LYS A 11 -3.468 6.773 -1.987 1.00 0.37 N ATOM 145 CA LYS A 11 -3.904 5.554 -2.652 1.00 0.28 C ATOM 146 C LYS A 11 -4.589 4.617 -1.657 1.00 0.22 C ATOM 147 O LYS A 11 -4.068 4.381 -0.567 1.00 0.28 O ATOM 148 CB LYS A 11 -2.708 4.853 -3.307 1.00 0.36 C ATOM 149 CG LYS A 11 -2.053 5.669 -4.416 1.00 0.42 C ATOM 150 CD LYS A 11 -2.924 5.718 -5.660 1.00 0.67 C ATOM 151 CE LYS A 11 -2.376 6.679 -6.706 1.00 1.05 C ATOM 152 NZ LYS A 11 -2.419 8.096 -6.250 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.965 6.619 -1.113 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.623 5.819 -3.427 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -1.964 4.632 -2.542 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.037 3.898 -3.716 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.866 6.683 -4.061 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.085 5.235 -4.665 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -2.998 4.719 -6.090 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.934 6.021 -5.383 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.347 6.407 -6.942 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -2.952 6.578 -7.626 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -2.181 8.724 -7.044 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -3.374 8.321 -5.905 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -1.732 8.234 -5.482 1.00 1.40 H new ATOM 193 N PHE A 13 -6.675 0.754 -1.087 1.00 0.13 N ATOM 194 CA PHE A 13 -6.906 -0.576 -1.631 1.00 0.12 C ATOM 195 C PHE A 13 -7.833 -1.364 -0.714 1.00 0.16 C ATOM 196 O PHE A 13 -7.862 -1.134 0.492 1.00 0.32 O ATOM 197 CB PHE A 13 -5.568 -1.300 -1.795 1.00 0.18 C ATOM 198 CG PHE A 13 -4.622 -0.591 -2.720 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.498 -0.990 -4.041 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.852 0.467 -2.269 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.626 -0.351 -4.894 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.977 1.113 -3.119 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.885 0.739 -4.428 1.00 0.36 C ATOM 0 HA PHE A 13 -7.383 -0.490 -2.607 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.098 -1.407 -0.817 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.750 -2.306 -2.173 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.093 -1.813 -4.407 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.937 0.790 -1.242 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.516 -0.689 -5.914 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.362 1.919 -2.746 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.241 1.284 -5.103 1.00 0.36 H new ATOM 213 N THR A 14 -8.591 -2.287 -1.284 1.00 0.20 N ATOM 214 CA THR A 14 -9.560 -3.054 -0.514 1.00 0.26 C ATOM 215 C THR A 14 -8.953 -4.369 -0.017 1.00 0.18 C ATOM 216 O THR A 14 -9.631 -5.178 0.618 1.00 0.32 O ATOM 217 CB THR A 14 -10.839 -3.334 -1.343 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.857 -3.921 -0.518 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.546 -4.257 -2.519 1.00 0.93 C ATOM 0 H THR A 14 -8.555 -2.524 -2.275 1.00 0.20 H new ATOM 0 HA THR A 14 -9.837 -2.453 0.352 1.00 0.26 H new ATOM 0 HB THR A 14 -11.193 -2.378 -1.730 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.438 -4.417 0.216 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.464 -4.434 -3.080 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.806 -3.792 -3.171 1.00 0.93 H new ATOM 0 HG23 THR A 14 -10.159 -5.206 -2.149 1.00 0.93 H new ATOM 227 N ARG A 15 -7.677 -4.578 -0.312 1.00 0.16 N ATOM 228 CA ARG A 15 -6.964 -5.760 0.148 1.00 0.16 C ATOM 229 C ARG A 15 -5.619 -5.363 0.734 1.00 0.14 C ATOM 230 O ARG A 15 -4.781 -4.771 0.049 1.00 0.14 O ATOM 231 CB ARG A 15 -6.768 -6.746 -1.005 1.00 0.29 C ATOM 232 CG ARG A 15 -8.058 -7.413 -1.452 1.00 0.31 C ATOM 233 CD ARG A 15 -7.874 -8.194 -2.743 1.00 0.92 C ATOM 234 NE ARG A 15 -6.862 -9.236 -2.619 1.00 1.27 N ATOM 235 CZ ARG A 15 -6.408 -9.955 -3.643 1.00 1.98 C ATOM 236 NH1 ARG A 15 -6.916 -9.787 -4.858 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -5.456 -10.856 -3.446 1.00 2.55 N ATOM 0 H ARG A 15 -7.112 -3.939 -0.872 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.556 -6.246 0.923 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.326 -6.221 -1.852 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -6.057 -7.514 -0.700 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.410 -8.084 -0.669 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.829 -6.655 -1.593 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -8.824 -8.645 -3.031 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -7.591 -7.509 -3.542 1.00 0.92 H new ATOM 0 HE ARG A 15 -6.479 -9.425 -1.693 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -7.658 -9.104 -5.011 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -6.564 -10.341 -5.639 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -5.073 -10.997 -2.511 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -5.106 -11.408 -4.229 1.00 2.55 H new ATOM 251 N SER A 16 -5.425 -5.707 2.004 1.00 0.15 N ATOM 252 CA SER A 16 -4.232 -5.318 2.744 1.00 0.17 C ATOM 253 C SER A 16 -2.982 -5.904 2.108 1.00 0.15 C ATOM 254 O SER A 16 -1.930 -5.270 2.086 1.00 0.17 O ATOM 255 CB SER A 16 -4.359 -5.765 4.200 1.00 0.24 C ATOM 256 OG SER A 16 -4.785 -7.116 4.283 1.00 1.27 O ATOM 0 H SER A 16 -6.088 -6.261 2.546 1.00 0.15 H new ATOM 0 HA SER A 16 -4.140 -4.232 2.714 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.399 -5.651 4.704 1.00 0.24 H new ATOM 0 HB3 SER A 16 -5.070 -5.123 4.720 1.00 0.24 H new ATOM 0 HG SER A 16 -4.857 -7.379 5.224 1.00 1.27 H new ATOM 277 N GLU A 18 -2.770 -6.244 -2.061 1.00 0.14 N ATOM 278 CA GLU A 18 -2.462 -5.228 -3.055 1.00 0.21 C ATOM 279 C GLU A 18 -1.981 -3.942 -2.397 1.00 0.15 C ATOM 280 O GLU A 18 -1.261 -3.157 -3.010 1.00 0.18 O ATOM 281 CB GLU A 18 -3.694 -4.951 -3.916 1.00 0.39 C ATOM 282 CG GLU A 18 -4.149 -6.159 -4.717 1.00 0.56 C ATOM 283 CD GLU A 18 -3.111 -6.614 -5.724 1.00 1.75 C ATOM 284 OE1 GLU A 18 -2.212 -7.392 -5.341 1.00 2.68 O ATOM 285 OE2 GLU A 18 -3.184 -6.194 -6.899 1.00 2.01 O1- ATOM 0 HA GLU A 18 -1.658 -5.603 -3.688 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.511 -4.620 -3.274 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.474 -4.131 -4.600 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.373 -6.979 -4.035 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.075 -5.917 -5.239 1.00 0.56 H new ATOM 292 N LEU A 19 -2.392 -3.724 -1.157 1.00 0.15 N ATOM 293 CA LEU A 19 -1.953 -2.561 -0.406 1.00 0.17 C ATOM 294 C LEU A 19 -0.470 -2.687 -0.067 1.00 0.16 C ATOM 295 O LEU A 19 0.322 -1.791 -0.361 1.00 0.19 O ATOM 296 CB LEU A 19 -2.818 -2.412 0.857 1.00 0.22 C ATOM 297 CG LEU A 19 -2.529 -1.213 1.776 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.458 -1.558 2.798 1.00 0.69 C ATOM 299 CD2 LEU A 19 -2.121 0.015 0.973 1.00 0.86 C ATOM 0 H LEU A 19 -3.029 -4.339 -0.650 1.00 0.15 H new ATOM 0 HA LEU A 19 -2.075 -1.661 -1.008 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.861 -2.354 0.546 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.712 -3.322 1.447 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.451 -0.978 2.308 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -1.272 -0.694 3.436 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.795 -2.395 3.410 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.538 -1.833 2.282 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.924 0.845 1.652 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.220 -0.207 0.401 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.926 0.288 0.291 1.00 0.86 H new ATOM 311 N GLN A 20 -0.099 -3.808 0.533 1.00 0.16 N ATOM 312 CA GLN A 20 1.288 -4.047 0.897 1.00 0.21 C ATOM 313 C GLN A 20 2.146 -4.253 -0.346 1.00 0.16 C ATOM 314 O GLN A 20 3.186 -3.611 -0.508 1.00 0.16 O ATOM 315 CB GLN A 20 1.405 -5.263 1.812 1.00 0.30 C ATOM 316 CG GLN A 20 2.812 -5.465 2.344 1.00 0.37 C ATOM 317 CD GLN A 20 2.957 -6.719 3.181 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.281 -7.788 2.665 1.00 1.82 O ATOM 319 NE2 GLN A 20 2.725 -6.598 4.480 1.00 1.83 N ATOM 0 H GLN A 20 -0.738 -4.565 0.777 1.00 0.16 H new ATOM 0 HA GLN A 20 1.648 -3.168 1.431 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.717 -5.149 2.650 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.097 -6.154 1.266 1.00 0.30 H new ATOM 0 HG2 GLN A 20 3.507 -5.512 1.506 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.095 -4.600 2.944 1.00 0.37 H new ATOM 0 HE21 GLN A 20 2.458 -5.693 4.868 1.00 1.83 H new ATOM 0 HE22 GLN A 20 2.813 -7.410 5.092 1.00 1.83 H new ATOM 355 N HIS A 22 1.373 -2.432 -3.486 1.00 0.15 N ATOM 356 CA HIS A 22 1.603 -1.021 -3.740 1.00 0.15 C ATOM 357 C HIS A 22 2.744 -0.470 -2.885 1.00 0.13 C ATOM 358 O HIS A 22 3.704 0.079 -3.425 1.00 0.12 O ATOM 359 CB HIS A 22 0.315 -0.224 -3.496 1.00 0.20 C ATOM 360 CG HIS A 22 0.515 1.256 -3.548 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.316 2.042 -4.679 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.976 2.090 -2.588 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.678 3.297 -4.369 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.075 3.346 -3.125 1.00 0.18 N ATOM 0 HA HIS A 22 1.897 -0.914 -4.784 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.427 -0.509 -4.242 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.092 -0.494 -2.522 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.223 1.813 -1.574 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.646 4.139 -5.045 1.00 0.21 H new ATOM 0 HE2 HIS A 22 1.403 4.179 -2.636 1.00 0.18 H new ATOM 372 N LYS A 23 2.634 -0.611 -1.558 1.00 0.18 N ATOM 373 CA LYS A 23 3.628 -0.046 -0.641 1.00 0.19 C ATOM 374 C LYS A 23 5.026 -0.454 -1.078 1.00 0.17 C ATOM 375 O LYS A 23 5.932 0.379 -1.179 1.00 0.18 O ATOM 376 CB LYS A 23 3.351 -0.480 0.803 1.00 0.27 C ATOM 377 CG LYS A 23 4.341 0.075 1.826 1.00 0.73 C ATOM 378 CD LYS A 23 4.456 1.598 1.766 1.00 0.61 C ATOM 379 CE LYS A 23 3.116 2.292 1.993 1.00 0.85 C ATOM 380 NZ LYS A 23 2.600 2.084 3.372 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.871 -1.109 -1.099 1.00 0.18 H new ATOM 0 HA LYS A 23 3.558 1.041 -0.674 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.345 -0.163 1.079 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.367 -1.569 0.852 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.029 -0.223 2.827 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.322 -0.367 1.653 1.00 0.73 H new ATOM 0 HD2 LYS A 23 5.169 1.936 2.518 1.00 0.61 H new ATOM 0 HD3 LYS A 23 4.854 1.892 0.795 1.00 0.61 H new ATOM 0 HE2 LYS A 23 3.226 3.360 1.806 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.388 1.916 1.274 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.814 2.741 3.552 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.262 1.105 3.472 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 3.362 2.260 4.058 1.00 1.01 H new ATOM 421 N THR A 25 6.349 -0.225 -4.436 1.00 0.16 N ATOM 422 CA THR A 25 6.875 0.858 -5.250 1.00 0.23 C ATOM 423 C THR A 25 7.618 1.893 -4.396 1.00 0.22 C ATOM 424 O THR A 25 8.513 2.587 -4.886 1.00 0.34 O ATOM 425 CB THR A 25 5.754 1.538 -6.076 1.00 0.34 C ATOM 426 OG1 THR A 25 6.319 2.351 -7.111 1.00 1.33 O ATOM 427 CG2 THR A 25 4.847 2.397 -5.205 1.00 1.09 C ATOM 0 HA THR A 25 7.591 0.419 -5.945 1.00 0.23 H new ATOM 0 HB THR A 25 5.154 0.742 -6.516 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.599 2.773 -7.625 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.075 2.855 -5.824 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.379 1.774 -4.443 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.437 3.177 -4.724 1.00 1.09 H new ATOM 435 N HIS A 26 7.266 1.990 -3.118 1.00 0.20 N ATOM 436 CA HIS A 26 7.951 2.916 -2.224 1.00 0.25 C ATOM 437 C HIS A 26 9.089 2.202 -1.509 1.00 0.30 C ATOM 438 O HIS A 26 10.245 2.620 -1.572 1.00 0.38 O ATOM 439 CB HIS A 26 7.007 3.503 -1.172 1.00 0.25 C ATOM 440 CG HIS A 26 5.799 4.211 -1.704 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.831 5.397 -2.437 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.489 3.910 -1.534 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.553 5.768 -2.667 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.740 4.892 -2.136 1.00 0.25 N ATOM 0 H HIS A 26 6.521 1.447 -2.683 1.00 0.20 H new ATOM 0 HA HIS A 26 8.334 3.731 -2.839 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.674 2.696 -0.519 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.571 4.201 -0.554 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.667 5.894 -2.744 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.100 3.047 -1.015 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.249 6.653 -3.207 1.00 0.30 H new