USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=10 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 -180:sc= 1.26 USER MOD Set 1.2: A 9 CYS SG : rot -137:sc= 0.191 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.09 X(o=1.6,f=1.7) USER MOD Set 1.4: A 23 LYS NZ :NH3+ -168:sc= 1.41 (180deg=0) USER MOD Set 1.5: A 26 HIS : no HE2:sc= -0.191 K(o=1.6,f=0.78) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.0128 (180deg=-0.129) USER MOD Single : A 14 THR OG1 : rot -40:sc= 0.256 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.36! K(o=-1.4!,f=-0.039) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.408 -0.594 3.997 1.00 0.94 N ATOM 2 CA PRO A 1 -10.276 -0.532 3.053 1.00 0.45 C ATOM 3 C PRO A 1 -9.002 -0.121 3.778 1.00 0.37 C ATOM 4 O PRO A 1 -9.020 0.135 4.982 1.00 0.55 O ATOM 5 CB PRO A 1 -10.604 0.471 1.956 1.00 1.13 C ATOM 6 CG PRO A 1 -11.918 1.038 2.368 1.00 1.31 C ATOM 7 CD PRO A 1 -12.548 0.022 3.296 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.194 -0.092 4.859 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.616 -1.558 4.257 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.114 -1.516 2.614 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.841 1.245 1.882 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.665 -0.011 0.980 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.787 1.996 2.872 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.553 1.218 1.500 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -13.235 0.497 3.996 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.121 -0.721 2.741 1.00 1.20 H new ATOM 17 N PHE A 2 -7.903 -0.068 3.043 1.00 0.25 N ATOM 18 CA PHE A 2 -6.612 0.303 3.599 1.00 0.26 C ATOM 19 C PHE A 2 -6.011 1.433 2.772 1.00 0.26 C ATOM 20 O PHE A 2 -6.071 1.395 1.545 1.00 0.37 O ATOM 21 CB PHE A 2 -5.663 -0.900 3.596 1.00 0.34 C ATOM 22 CG PHE A 2 -6.231 -2.121 4.258 1.00 0.32 C ATOM 23 CD1 PHE A 2 -6.861 -3.104 3.508 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.135 -2.287 5.627 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.381 -4.228 4.115 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.655 -3.410 6.240 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.279 -4.382 5.483 1.00 0.35 C ATOM 0 H PHE A 2 -7.881 -0.281 2.046 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.752 0.635 4.628 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.404 -1.144 2.566 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.737 -0.622 4.100 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -6.945 -2.988 2.438 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.648 -1.530 6.224 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -7.868 -4.987 3.520 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.574 -3.528 7.310 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.686 -5.261 5.960 1.00 0.35 H new ATOM 59 N CYS A 4 -2.712 3.959 1.668 1.00 0.22 N ATOM 60 CA CYS A 4 -1.291 4.221 1.677 1.00 0.30 C ATOM 61 C CYS A 4 -1.035 5.676 2.045 1.00 0.67 C ATOM 62 O CYS A 4 -1.017 6.553 1.181 1.00 1.71 O ATOM 63 CB CYS A 4 -0.660 3.910 0.323 1.00 0.29 C ATOM 64 SG CYS A 4 1.127 4.171 0.310 1.00 0.40 S ATOM 0 HA CYS A 4 -0.832 3.570 2.421 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.874 2.875 0.056 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.120 4.537 -0.440 1.00 0.29 H new ATOM 0 HG CYS A 4 1.598 3.893 -0.869 1.00 0.40 H new ATOM 69 N THR A 5 -0.844 5.924 3.328 1.00 0.40 N ATOM 70 CA THR A 5 -0.589 7.266 3.822 1.00 0.47 C ATOM 71 C THR A 5 0.907 7.584 3.800 1.00 0.41 C ATOM 72 O THR A 5 1.480 8.032 4.794 1.00 0.54 O ATOM 73 CB THR A 5 -1.144 7.429 5.251 1.00 0.82 C ATOM 74 OG1 THR A 5 -0.780 6.296 6.050 1.00 1.39 O ATOM 75 CG2 THR A 5 -2.657 7.573 5.230 1.00 1.47 C ATOM 0 H THR A 5 -0.861 5.207 4.053 1.00 0.40 H new ATOM 0 HA THR A 5 -1.099 7.969 3.163 1.00 0.47 H new ATOM 0 HB THR A 5 -0.714 8.333 5.683 1.00 0.82 H new ATOM 0 HG1 THR A 5 -1.135 6.408 6.957 1.00 1.39 H new ATOM 0 HG21 THR A 5 -3.026 7.687 6.249 1.00 1.47 H new ATOM 0 HG22 THR A 5 -2.931 8.451 4.645 1.00 1.47 H new ATOM 0 HG23 THR A 5 -3.101 6.685 4.781 1.00 1.47 H new ATOM 83 N TRP A 6 1.533 7.336 2.659 1.00 0.37 N ATOM 84 CA TRP A 6 2.949 7.609 2.488 1.00 0.47 C ATOM 85 C TRP A 6 3.139 9.073 2.113 1.00 0.61 C ATOM 86 O TRP A 6 2.226 9.693 1.568 1.00 0.63 O ATOM 87 CB TRP A 6 3.521 6.698 1.397 1.00 0.47 C ATOM 88 CG TRP A 6 5.015 6.642 1.369 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.855 7.491 0.710 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.847 5.676 2.016 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.159 7.119 0.919 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.181 6.005 1.716 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.593 4.565 2.824 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.256 5.263 2.196 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.661 3.830 3.298 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.977 4.182 2.983 1.00 0.94 C ATOM 0 H TRP A 6 1.078 6.944 1.835 1.00 0.37 H new ATOM 0 HA TRP A 6 3.478 7.411 3.420 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.133 5.690 1.541 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.163 7.042 0.427 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.540 8.333 0.111 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.979 7.595 0.542 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.580 4.286 3.073 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.274 5.532 1.955 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.477 2.968 3.923 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.790 3.586 3.370 1.00 0.94 H new ATOM 120 N GLY A 8 3.366 11.959 0.249 1.00 0.95 N ATOM 121 CA GLY A 8 3.097 12.295 -1.136 1.00 0.93 C ATOM 122 C GLY A 8 2.284 11.231 -1.847 1.00 0.76 C ATOM 123 O GLY A 8 2.246 11.188 -3.078 1.00 0.83 O ATOM 0 HA2 GLY A 8 2.563 13.244 -1.179 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.041 12.437 -1.662 1.00 0.93 H new ATOM 127 N CYS A 9 1.645 10.367 -1.077 1.00 0.61 N ATOM 128 CA CYS A 9 0.833 9.302 -1.634 1.00 0.55 C ATOM 129 C CYS A 9 -0.527 9.269 -0.938 1.00 0.92 C ATOM 130 O CYS A 9 -0.682 9.811 0.161 1.00 1.94 O ATOM 131 CB CYS A 9 1.559 7.967 -1.463 1.00 0.42 C ATOM 132 SG CYS A 9 0.959 6.640 -2.532 1.00 0.36 S ATOM 0 H CYS A 9 1.674 10.384 -0.058 1.00 0.61 H new ATOM 0 HA CYS A 9 0.671 9.481 -2.697 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.621 8.119 -1.656 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.466 7.649 -0.425 1.00 0.42 H new ATOM 0 HG CYS A 9 0.879 5.536 -1.850 1.00 0.36 H new ATOM 137 N GLY A 10 -1.513 8.654 -1.575 1.00 0.51 N ATOM 138 CA GLY A 10 -2.838 8.581 -0.994 1.00 0.65 C ATOM 139 C GLY A 10 -3.768 7.687 -1.786 1.00 0.58 C ATOM 140 O GLY A 10 -4.818 8.125 -2.255 1.00 0.90 O ATOM 0 H GLY A 10 -1.419 8.204 -2.485 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.764 8.209 0.028 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.263 9.583 -0.938 1.00 0.65 H new ATOM 144 N LYS A 11 -3.376 6.433 -1.946 1.00 0.37 N ATOM 145 CA LYS A 11 -4.181 5.470 -2.681 1.00 0.28 C ATOM 146 C LYS A 11 -4.817 4.474 -1.718 1.00 0.22 C ATOM 147 O LYS A 11 -4.182 4.064 -0.744 1.00 0.28 O ATOM 148 CB LYS A 11 -3.315 4.728 -3.704 1.00 0.36 C ATOM 149 CG LYS A 11 -2.692 5.636 -4.753 1.00 0.42 C ATOM 150 CD LYS A 11 -1.781 4.860 -5.690 1.00 0.67 C ATOM 151 CE LYS A 11 -2.547 3.830 -6.511 1.00 1.05 C ATOM 152 NZ LYS A 11 -3.531 4.461 -7.429 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.503 6.057 -1.576 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.970 6.005 -3.209 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.521 4.198 -3.178 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.924 3.975 -4.204 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -3.479 6.122 -5.329 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -2.123 6.425 -4.261 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -1.275 5.554 -6.361 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -1.007 4.358 -5.109 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.843 3.234 -7.091 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -3.066 3.146 -5.839 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -3.892 3.748 -8.094 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.321 4.851 -6.876 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.069 5.227 -7.960 1.00 1.40 H new ATOM 193 N PHE A 13 -6.810 0.698 -1.055 1.00 0.13 N ATOM 194 CA PHE A 13 -6.947 -0.650 -1.582 1.00 0.12 C ATOM 195 C PHE A 13 -7.849 -1.466 -0.666 1.00 0.16 C ATOM 196 O PHE A 13 -7.847 -1.266 0.546 1.00 0.32 O ATOM 197 CB PHE A 13 -5.567 -1.309 -1.679 1.00 0.18 C ATOM 198 CG PHE A 13 -4.580 -0.533 -2.506 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.344 -0.870 -3.826 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.888 0.532 -1.957 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.438 -0.157 -4.585 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.980 1.249 -2.709 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.755 0.905 -4.026 1.00 0.36 C ATOM 0 HA PHE A 13 -7.391 -0.607 -2.576 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.164 -1.436 -0.674 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.680 -2.306 -2.106 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -4.874 -1.700 -4.268 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -4.061 0.806 -0.927 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.263 -0.430 -5.615 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.447 2.078 -2.268 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.046 1.465 -4.618 1.00 0.36 H new ATOM 213 N THR A 14 -8.615 -2.380 -1.235 1.00 0.20 N ATOM 214 CA THR A 14 -9.559 -3.164 -0.449 1.00 0.26 C ATOM 215 C THR A 14 -8.900 -4.432 0.102 1.00 0.18 C ATOM 216 O THR A 14 -9.494 -5.155 0.901 1.00 0.32 O ATOM 217 CB THR A 14 -10.817 -3.524 -1.277 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.834 -4.090 -0.438 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.479 -4.502 -2.389 1.00 0.93 C ATOM 0 H THR A 14 -8.605 -2.599 -2.231 1.00 0.20 H new ATOM 0 HA THR A 14 -9.872 -2.548 0.394 1.00 0.26 H new ATOM 0 HB THR A 14 -11.190 -2.601 -1.721 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.422 -4.698 0.211 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.381 -4.737 -2.954 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.740 -4.055 -3.054 1.00 0.93 H new ATOM 0 HG23 THR A 14 -10.073 -5.417 -1.958 1.00 0.93 H new ATOM 227 N ARG A 15 -7.665 -4.688 -0.315 1.00 0.16 N ATOM 228 CA ARG A 15 -6.912 -5.833 0.178 1.00 0.16 C ATOM 229 C ARG A 15 -5.587 -5.377 0.770 1.00 0.14 C ATOM 230 O ARG A 15 -4.821 -4.654 0.128 1.00 0.14 O ATOM 231 CB ARG A 15 -6.661 -6.845 -0.942 1.00 0.29 C ATOM 232 CG ARG A 15 -7.920 -7.543 -1.432 1.00 0.31 C ATOM 233 CD ARG A 15 -7.593 -8.758 -2.292 1.00 0.92 C ATOM 234 NE ARG A 15 -6.868 -8.403 -3.512 1.00 1.27 N ATOM 235 CZ ARG A 15 -6.083 -9.251 -4.185 1.00 1.98 C ATOM 236 NH1 ARG A 15 -5.883 -10.482 -3.727 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -5.492 -8.861 -5.311 1.00 2.55 N ATOM 0 H ARG A 15 -7.164 -4.116 -0.995 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.503 -6.317 0.955 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.190 -6.334 -1.782 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.954 -7.596 -0.589 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.520 -7.854 -0.577 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.524 -6.842 -2.008 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -6.996 -9.461 -1.710 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -8.518 -9.270 -2.559 1.00 0.92 H new ATOM 0 HE ARG A 15 -6.967 -7.453 -3.870 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.329 -10.782 -2.860 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -5.284 -11.127 -4.242 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -5.637 -7.914 -5.662 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -4.893 -9.509 -5.824 1.00 2.55 H new ATOM 251 N SER A 16 -5.332 -5.817 2.000 1.00 0.15 N ATOM 252 CA SER A 16 -4.145 -5.420 2.747 1.00 0.17 C ATOM 253 C SER A 16 -2.884 -5.889 2.036 1.00 0.15 C ATOM 254 O SER A 16 -1.884 -5.177 2.001 1.00 0.17 O ATOM 255 CB SER A 16 -4.209 -5.984 4.170 1.00 0.24 C ATOM 256 OG SER A 16 -3.181 -5.454 4.989 1.00 1.27 O ATOM 0 H SER A 16 -5.943 -6.459 2.505 1.00 0.15 H new ATOM 0 HA SER A 16 -4.114 -4.332 2.805 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.180 -5.754 4.609 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.124 -7.070 4.136 1.00 0.24 H new ATOM 0 HG SER A 16 -3.252 -5.833 5.890 1.00 1.27 H new ATOM 277 N GLU A 18 -2.864 -6.029 -2.070 1.00 0.14 N ATOM 278 CA GLU A 18 -2.692 -4.933 -3.005 1.00 0.21 C ATOM 279 C GLU A 18 -2.088 -3.712 -2.324 1.00 0.15 C ATOM 280 O GLU A 18 -1.296 -2.993 -2.925 1.00 0.18 O ATOM 281 CB GLU A 18 -4.037 -4.573 -3.631 1.00 0.39 C ATOM 282 CG GLU A 18 -4.638 -5.700 -4.450 1.00 0.56 C ATOM 283 CD GLU A 18 -6.024 -5.377 -4.962 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.007 -5.859 -4.369 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.136 -4.643 -5.965 1.00 2.01 O1- ATOM 0 HA GLU A 18 -2.002 -5.256 -3.785 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.735 -4.295 -2.841 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.911 -3.697 -4.268 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -3.985 -5.917 -5.295 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -4.682 -6.603 -3.841 1.00 0.56 H new ATOM 292 N LEU A 19 -2.464 -3.483 -1.072 1.00 0.15 N ATOM 293 CA LEU A 19 -1.960 -2.338 -0.321 1.00 0.17 C ATOM 294 C LEU A 19 -0.462 -2.482 -0.063 1.00 0.16 C ATOM 295 O LEU A 19 0.323 -1.614 -0.436 1.00 0.19 O ATOM 296 CB LEU A 19 -2.743 -2.190 0.999 1.00 0.22 C ATOM 297 CG LEU A 19 -2.363 -1.010 1.919 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.193 -1.368 2.822 1.00 0.69 C ATOM 299 CD2 LEU A 19 -2.045 0.243 1.114 1.00 0.86 C ATOM 0 H LEU A 19 -3.115 -4.074 -0.555 1.00 0.15 H new ATOM 0 HA LEU A 19 -2.108 -1.433 -0.911 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.802 -2.100 0.755 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.624 -3.113 1.567 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.229 -0.801 2.547 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.950 -0.516 3.457 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.462 -2.221 3.445 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.327 -1.624 2.211 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.782 1.054 1.793 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.208 0.043 0.445 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.918 0.530 0.527 1.00 0.86 H new ATOM 311 N GLN A 20 -0.072 -3.582 0.560 1.00 0.16 N ATOM 312 CA GLN A 20 1.318 -3.789 0.934 1.00 0.21 C ATOM 313 C GLN A 20 2.169 -4.167 -0.274 1.00 0.16 C ATOM 314 O GLN A 20 3.299 -3.704 -0.416 1.00 0.16 O ATOM 315 CB GLN A 20 1.426 -4.867 2.013 1.00 0.30 C ATOM 316 CG GLN A 20 2.842 -5.066 2.534 1.00 0.37 C ATOM 317 CD GLN A 20 2.909 -6.008 3.721 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.894 -6.726 3.907 1.00 1.82 O ATOM 319 NE2 GLN A 20 1.871 -6.008 4.541 1.00 1.83 N ATOM 0 H GLN A 20 -0.698 -4.345 0.817 1.00 0.16 H new ATOM 0 HA GLN A 20 1.698 -2.848 1.333 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.775 -4.602 2.846 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.060 -5.811 1.610 1.00 0.30 H new ATOM 0 HG2 GLN A 20 3.467 -5.457 1.731 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.257 -4.100 2.820 1.00 0.37 H new ATOM 0 HE21 GLN A 20 1.074 -5.400 4.354 1.00 1.83 H new ATOM 0 HE22 GLN A 20 1.868 -6.616 5.360 1.00 1.83 H new ATOM 355 N HIS A 22 1.369 -2.573 -3.628 1.00 0.15 N ATOM 356 CA HIS A 22 1.658 -1.184 -3.929 1.00 0.15 C ATOM 357 C HIS A 22 2.800 -0.652 -3.062 1.00 0.13 C ATOM 358 O HIS A 22 3.779 -0.127 -3.589 1.00 0.12 O ATOM 359 CB HIS A 22 0.395 -0.332 -3.745 1.00 0.20 C ATOM 360 CG HIS A 22 0.675 1.135 -3.664 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.744 1.990 -4.759 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.992 1.882 -2.582 1.00 0.17 C ATOM 363 CE1 HIS A 22 1.116 3.200 -4.306 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.268 3.153 -3.008 1.00 0.18 N ATOM 0 HA HIS A 22 1.978 -1.120 -4.969 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.285 -0.519 -4.576 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.118 -0.647 -2.836 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.548 1.744 -5.729 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.022 1.536 -1.559 1.00 0.17 H new ATOM 0 HE1 HIS A 22 1.266 4.076 -4.920 1.00 0.21 H new ATOM 372 N LYS A 23 2.667 -0.791 -1.739 1.00 0.18 N ATOM 373 CA LYS A 23 3.650 -0.250 -0.793 1.00 0.19 C ATOM 374 C LYS A 23 5.053 -0.677 -1.197 1.00 0.17 C ATOM 375 O LYS A 23 6.003 0.112 -1.158 1.00 0.18 O ATOM 376 CB LYS A 23 3.342 -0.727 0.629 1.00 0.27 C ATOM 377 CG LYS A 23 4.175 -0.046 1.706 1.00 0.73 C ATOM 378 CD LYS A 23 3.678 1.363 2.008 1.00 0.61 C ATOM 379 CE LYS A 23 2.293 1.350 2.647 1.00 0.85 C ATOM 380 NZ LYS A 23 1.853 2.715 3.042 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.886 -1.275 -1.297 1.00 0.18 H new ATOM 0 HA LYS A 23 3.592 0.838 -0.814 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.286 -0.555 0.838 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.506 -1.803 0.684 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.147 -0.643 2.617 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.216 -0.002 1.385 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.381 1.861 2.675 1.00 0.61 H new ATOM 0 HD3 LYS A 23 3.647 1.943 1.086 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.574 0.925 1.947 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.304 0.704 3.525 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.011 2.646 3.648 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.618 3.189 3.564 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 1.622 3.265 2.190 1.00 1.01 H new ATOM 421 N THR A 25 6.506 -0.231 -4.407 1.00 0.16 N ATOM 422 CA THR A 25 7.070 0.923 -5.093 1.00 0.23 C ATOM 423 C THR A 25 7.824 1.849 -4.134 1.00 0.22 C ATOM 424 O THR A 25 8.796 2.495 -4.527 1.00 0.34 O ATOM 425 CB THR A 25 5.984 1.725 -5.861 1.00 0.34 C ATOM 426 OG1 THR A 25 6.594 2.751 -6.656 1.00 1.33 O ATOM 427 CG2 THR A 25 4.975 2.364 -4.914 1.00 1.09 C ATOM 0 HA THR A 25 7.783 0.529 -5.817 1.00 0.23 H new ATOM 0 HB THR A 25 5.456 1.019 -6.502 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.900 3.249 -7.136 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.233 2.915 -5.491 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.479 1.587 -4.333 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.491 3.047 -4.240 1.00 1.09 H new ATOM 435 N HIS A 26 7.392 1.912 -2.878 1.00 0.20 N ATOM 436 CA HIS A 26 8.074 2.753 -1.903 1.00 0.25 C ATOM 437 C HIS A 26 9.157 1.946 -1.210 1.00 0.30 C ATOM 438 O HIS A 26 10.268 2.424 -0.984 1.00 0.38 O ATOM 439 CB HIS A 26 7.119 3.298 -0.835 1.00 0.25 C ATOM 440 CG HIS A 26 5.906 4.010 -1.348 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.918 5.234 -2.013 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.605 3.666 -1.218 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.634 5.584 -2.248 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.837 4.659 -1.778 1.00 0.25 N ATOM 0 H HIS A 26 6.587 1.400 -2.517 1.00 0.20 H new ATOM 0 HA HIS A 26 8.498 3.598 -2.446 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.792 2.468 -0.209 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.674 3.982 -0.193 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.746 5.769 -2.275 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.233 2.765 -0.753 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.315 6.487 -2.747 1.00 0.30 H new