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 -119:sc= 0.288 USER MOD Set 1.2: A 9 CYS SG : rot 163:sc= 0.318 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.32 X(o=-0.79,f=-0.44) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.08 K(o=-0.79,f=-1.4) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.2) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0235 (180deg=-0.189) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.089 0.860 2.289 1.00 0.94 N ATOM 2 CA PRO A 1 -10.700 0.334 3.615 1.00 0.45 C ATOM 3 C PRO A 1 -9.238 0.641 3.924 1.00 0.37 C ATOM 4 O PRO A 1 -8.936 1.359 4.874 1.00 0.55 O ATOM 5 CB PRO A 1 -10.938 -1.170 3.639 1.00 1.13 C ATOM 6 CG PRO A 1 -11.327 -1.488 2.239 1.00 1.31 C ATOM 7 CD PRO A 1 -11.878 -0.210 1.652 1.00 1.20 C ATOM 0 H2 PRO A 1 -10.267 1.091 1.731 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.638 1.715 2.380 1.00 0.94 H new ATOM 0 HA PRO A 1 -11.307 0.819 4.379 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.041 -1.713 3.938 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.724 -1.440 4.344 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -10.468 -1.840 1.667 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.074 -2.281 2.214 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -11.768 -0.192 0.568 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -12.941 -0.101 1.867 1.00 1.20 H new ATOM 17 N PHE A 2 -8.333 0.101 3.116 1.00 0.25 N ATOM 18 CA PHE A 2 -6.908 0.286 3.348 1.00 0.26 C ATOM 19 C PHE A 2 -6.410 1.511 2.589 1.00 0.26 C ATOM 20 O PHE A 2 -6.890 1.796 1.497 1.00 0.37 O ATOM 21 CB PHE A 2 -6.132 -0.962 2.915 1.00 0.34 C ATOM 22 CG PHE A 2 -6.566 -2.208 3.636 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.447 -3.100 3.045 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.098 -2.482 4.911 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.853 -4.240 3.711 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.499 -3.623 5.580 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.377 -4.502 4.979 1.00 0.35 C ATOM 0 H PHE A 2 -8.560 -0.465 2.299 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.743 0.443 4.414 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -6.260 -1.107 1.842 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -5.068 -0.800 3.091 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.821 -2.901 2.051 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.412 -1.797 5.387 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.542 -4.925 3.240 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.125 -3.827 6.573 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.691 -5.394 5.501 1.00 0.35 H new ATOM 59 N CYS A 4 -2.690 3.719 1.662 1.00 0.22 N ATOM 60 CA CYS A 4 -1.290 4.074 1.741 1.00 0.30 C ATOM 61 C CYS A 4 -1.155 5.556 2.051 1.00 0.67 C ATOM 62 O CYS A 4 -1.367 6.401 1.183 1.00 1.71 O ATOM 63 CB CYS A 4 -0.567 3.758 0.431 1.00 0.29 C ATOM 64 SG CYS A 4 1.153 4.307 0.428 1.00 0.40 S ATOM 0 HA CYS A 4 -0.833 3.486 2.537 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.600 2.683 0.254 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.097 4.234 -0.394 1.00 0.29 H new ATOM 0 HG CYS A 4 1.327 5.182 -0.517 1.00 0.40 H new ATOM 69 N THR A 5 -0.814 5.869 3.288 1.00 0.40 N ATOM 70 CA THR A 5 -0.681 7.249 3.708 1.00 0.47 C ATOM 71 C THR A 5 0.797 7.637 3.769 1.00 0.41 C ATOM 72 O THR A 5 1.234 8.360 4.664 1.00 0.54 O ATOM 73 CB THR A 5 -1.359 7.471 5.076 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.559 6.683 5.143 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.713 8.939 5.278 1.00 1.47 C ATOM 0 H THR A 5 -0.624 5.184 4.019 1.00 0.40 H new ATOM 0 HA THR A 5 -1.180 7.886 2.978 1.00 0.47 H new ATOM 0 HB THR A 5 -0.664 7.170 5.860 1.00 0.82 H new ATOM 0 HG1 THR A 5 -2.992 6.820 6.011 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.190 9.068 6.250 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.805 9.541 5.236 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.398 9.260 4.493 1.00 1.47 H new ATOM 83 N TRP A 6 1.566 7.128 2.810 1.00 0.37 N ATOM 84 CA TRP A 6 2.976 7.464 2.695 1.00 0.47 C ATOM 85 C TRP A 6 3.119 8.948 2.384 1.00 0.61 C ATOM 86 O TRP A 6 2.246 9.536 1.748 1.00 0.63 O ATOM 87 CB TRP A 6 3.626 6.619 1.592 1.00 0.47 C ATOM 88 CG TRP A 6 5.116 6.755 1.505 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.814 7.707 0.822 1.00 0.73 C ATOM 90 CD2 TRP A 6 6.093 5.899 2.108 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.162 7.506 0.971 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.360 6.399 1.754 1.00 0.82 C ATOM 93 CE3 TRP A 6 6.019 4.760 2.914 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.542 5.800 2.181 1.00 0.94 C ATOM 95 CZ3 TRP A 6 7.193 4.166 3.334 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.439 4.686 2.967 1.00 0.94 C ATOM 0 H TRP A 6 1.231 6.478 2.099 1.00 0.37 H new ATOM 0 HA TRP A 6 3.481 7.249 3.637 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.378 5.571 1.760 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.191 6.899 0.633 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.369 8.505 0.246 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.897 8.085 0.566 1.00 0.85 H new ATOM 0 HE3 TRP A 6 5.062 4.352 3.203 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.505 6.201 1.902 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 7.148 3.285 3.957 1.00 0.82 H new ATOM 0 HH2 TRP A 6 9.338 4.197 3.312 1.00 0.94 H new ATOM 120 N GLY A 8 3.489 12.035 0.679 1.00 0.95 N ATOM 121 CA GLY A 8 3.405 12.398 -0.722 1.00 0.93 C ATOM 122 C GLY A 8 2.509 11.466 -1.514 1.00 0.76 C ATOM 123 O GLY A 8 2.301 11.658 -2.714 1.00 0.83 O ATOM 0 HA2 GLY A 8 3.028 13.417 -0.807 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.405 12.390 -1.156 1.00 0.93 H new ATOM 127 N CYS A 9 1.978 10.458 -0.845 1.00 0.61 N ATOM 128 CA CYS A 9 1.122 9.475 -1.481 1.00 0.55 C ATOM 129 C CYS A 9 -0.278 9.544 -0.874 1.00 0.92 C ATOM 130 O CYS A 9 -0.586 10.469 -0.123 1.00 1.94 O ATOM 131 CB CYS A 9 1.722 8.082 -1.292 1.00 0.42 C ATOM 132 SG CYS A 9 1.049 6.808 -2.385 1.00 0.36 S ATOM 0 H CYS A 9 2.128 10.299 0.151 1.00 0.61 H new ATOM 0 HA CYS A 9 1.048 9.685 -2.548 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.799 8.142 -1.448 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.567 7.773 -0.258 1.00 0.42 H new ATOM 0 HG CYS A 9 1.851 5.785 -2.405 1.00 0.36 H new ATOM 137 N GLY A 10 -1.113 8.569 -1.202 1.00 0.51 N ATOM 138 CA GLY A 10 -2.478 8.553 -0.711 1.00 0.65 C ATOM 139 C GLY A 10 -3.377 7.686 -1.566 1.00 0.58 C ATOM 140 O GLY A 10 -4.340 8.169 -2.159 1.00 0.90 O ATOM 0 H GLY A 10 -0.868 7.783 -1.804 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.490 8.186 0.315 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -2.868 9.571 -0.691 1.00 0.65 H new ATOM 144 N LYS A 11 -3.061 6.399 -1.633 1.00 0.37 N ATOM 145 CA LYS A 11 -3.793 5.469 -2.487 1.00 0.28 C ATOM 146 C LYS A 11 -4.646 4.527 -1.637 1.00 0.22 C ATOM 147 O LYS A 11 -4.231 4.129 -0.552 1.00 0.28 O ATOM 148 CB LYS A 11 -2.810 4.657 -3.339 1.00 0.36 C ATOM 149 CG LYS A 11 -1.893 5.503 -4.211 1.00 0.42 C ATOM 150 CD LYS A 11 -2.672 6.301 -5.243 1.00 0.67 C ATOM 151 CE LYS A 11 -1.748 7.073 -6.171 1.00 1.05 C ATOM 152 NZ LYS A 11 -2.507 7.856 -7.181 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.300 5.973 -1.104 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.449 6.040 -3.144 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.199 4.040 -2.680 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.375 3.978 -3.977 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.320 6.184 -3.582 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.175 4.857 -4.717 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.296 5.627 -5.829 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.342 6.995 -4.736 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.123 7.746 -5.584 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -1.079 6.378 -6.678 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.842 8.368 -7.795 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -3.084 7.211 -7.758 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.127 8.537 -6.698 1.00 1.40 H new ATOM 193 N PHE A 13 -7.037 0.868 -1.093 1.00 0.13 N ATOM 194 CA PHE A 13 -7.049 -0.523 -1.522 1.00 0.12 C ATOM 195 C PHE A 13 -8.057 -1.338 -0.721 1.00 0.16 C ATOM 196 O PHE A 13 -8.454 -0.958 0.388 1.00 0.32 O ATOM 197 CB PHE A 13 -5.653 -1.123 -1.350 1.00 0.18 C ATOM 198 CG PHE A 13 -4.597 -0.361 -2.087 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.405 -0.553 -3.442 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.811 0.564 -1.424 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.446 0.166 -4.124 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.850 1.282 -2.099 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.668 1.085 -3.452 1.00 0.36 C ATOM 0 HA PHE A 13 -7.341 -0.555 -2.572 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.402 -1.149 -0.290 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.661 -2.155 -1.701 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.012 -1.273 -3.972 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.953 0.725 -0.365 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.304 0.009 -5.183 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.239 1.999 -1.570 1.00 0.35 H new ATOM 0 HZ PHE A 13 -1.917 1.650 -3.984 1.00 0.36 H new ATOM 213 N THR A 14 -8.450 -2.469 -1.293 1.00 0.20 N ATOM 214 CA THR A 14 -9.454 -3.336 -0.700 1.00 0.26 C ATOM 215 C THR A 14 -8.801 -4.454 0.112 1.00 0.18 C ATOM 216 O THR A 14 -9.375 -4.946 1.086 1.00 0.32 O ATOM 217 CB THR A 14 -10.353 -3.947 -1.797 1.00 0.46 C ATOM 218 OG1 THR A 14 -10.883 -2.901 -2.627 1.00 1.31 O ATOM 219 CG2 THR A 14 -11.501 -4.745 -1.195 1.00 0.93 C ATOM 0 H THR A 14 -8.080 -2.809 -2.181 1.00 0.20 H new ATOM 0 HA THR A 14 -10.065 -2.731 -0.030 1.00 0.26 H new ATOM 0 HB THR A 14 -9.742 -4.624 -2.394 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.451 -3.292 -3.323 1.00 1.31 H new ATOM 0 HG21 THR A 14 -12.114 -5.161 -1.995 1.00 0.93 H new ATOM 0 HG22 THR A 14 -11.101 -5.555 -0.586 1.00 0.93 H new ATOM 0 HG23 THR A 14 -12.112 -4.091 -0.573 1.00 0.93 H new ATOM 227 N ARG A 15 -7.601 -4.851 -0.286 1.00 0.16 N ATOM 228 CA ARG A 15 -6.881 -5.906 0.414 1.00 0.16 C ATOM 229 C ARG A 15 -5.563 -5.379 0.976 1.00 0.14 C ATOM 230 O ARG A 15 -4.844 -4.624 0.312 1.00 0.14 O ATOM 231 CB ARG A 15 -6.607 -7.072 -0.534 1.00 0.29 C ATOM 232 CG ARG A 15 -7.853 -7.659 -1.184 1.00 0.31 C ATOM 233 CD ARG A 15 -8.767 -8.343 -0.177 1.00 0.92 C ATOM 234 NE ARG A 15 -9.908 -8.978 -0.834 1.00 1.27 N ATOM 235 CZ ARG A 15 -10.666 -9.925 -0.281 1.00 1.98 C ATOM 236 NH1 ARG A 15 -10.432 -10.337 0.959 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -11.668 -10.456 -0.970 1.00 2.55 N ATOM 0 H ARG A 15 -7.106 -4.460 -1.088 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.500 -6.252 1.242 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -5.927 -6.736 -1.317 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -6.094 -7.860 0.017 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.404 -6.866 -1.690 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -7.556 -8.378 -1.948 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -8.202 -9.092 0.378 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -9.124 -7.611 0.548 1.00 0.92 H new ATOM 0 HE ARG A 15 -10.140 -8.676 -1.780 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -9.667 -9.928 1.496 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -11.017 -11.062 1.374 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -11.857 -10.140 -1.921 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -12.249 -11.181 -0.549 1.00 2.55 H new ATOM 251 N SER A 16 -5.253 -5.796 2.202 1.00 0.15 N ATOM 252 CA SER A 16 -4.041 -5.364 2.887 1.00 0.17 C ATOM 253 C SER A 16 -2.808 -5.912 2.181 1.00 0.15 C ATOM 254 O SER A 16 -1.743 -5.306 2.218 1.00 0.17 O ATOM 255 CB SER A 16 -4.059 -5.815 4.352 1.00 0.24 C ATOM 256 OG SER A 16 -2.996 -5.226 5.093 1.00 1.27 O ATOM 0 H SER A 16 -5.832 -6.438 2.744 1.00 0.15 H new ATOM 0 HA SER A 16 -4.003 -4.275 2.862 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.013 -5.545 4.805 1.00 0.24 H new ATOM 0 HB3 SER A 16 -3.979 -6.901 4.400 1.00 0.24 H new ATOM 0 HG SER A 16 -3.036 -5.532 6.023 1.00 1.27 H new ATOM 277 N GLU A 18 -2.976 -5.985 -1.908 1.00 0.14 N ATOM 278 CA GLU A 18 -2.828 -4.826 -2.776 1.00 0.21 C ATOM 279 C GLU A 18 -2.036 -3.735 -2.076 1.00 0.15 C ATOM 280 O GLU A 18 -1.136 -3.139 -2.660 1.00 0.18 O ATOM 281 CB GLU A 18 -4.199 -4.275 -3.159 1.00 0.39 C ATOM 282 CG GLU A 18 -5.121 -5.283 -3.820 1.00 0.56 C ATOM 283 CD GLU A 18 -6.493 -4.701 -4.080 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.151 -4.266 -3.109 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.919 -4.663 -5.253 1.00 2.01 O1- ATOM 0 HA GLU A 18 -2.295 -5.141 -3.673 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.685 -3.890 -2.262 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -4.061 -3.430 -3.834 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.682 -5.615 -4.761 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.214 -6.163 -3.184 1.00 0.56 H new ATOM 292 N LEU A 19 -2.387 -3.475 -0.820 1.00 0.15 N ATOM 293 CA LEU A 19 -1.720 -2.443 -0.038 1.00 0.17 C ATOM 294 C LEU A 19 -0.235 -2.762 0.103 1.00 0.16 C ATOM 295 O LEU A 19 0.613 -1.948 -0.255 1.00 0.19 O ATOM 296 CB LEU A 19 -2.405 -2.311 1.336 1.00 0.22 C ATOM 297 CG LEU A 19 -1.900 -1.194 2.270 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.605 -1.585 2.967 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.718 0.113 1.513 1.00 0.86 C ATOM 0 H LEU A 19 -3.130 -3.966 -0.323 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.802 -1.486 -0.553 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.471 -2.155 1.169 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.300 -3.262 1.859 1.00 0.22 H new ATOM 0 HG LEU A 19 -2.662 -1.049 3.035 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.281 -0.772 3.616 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -0.770 -2.482 3.564 1.00 0.69 H new ATOM 0 HD13 LEU A 19 0.165 -1.782 2.221 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.361 0.883 2.197 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -0.991 -0.028 0.714 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.672 0.422 1.085 1.00 0.86 H new ATOM 311 N GLN A 20 0.066 -3.953 0.612 1.00 0.16 N ATOM 312 CA GLN A 20 1.447 -4.368 0.831 1.00 0.21 C ATOM 313 C GLN A 20 2.215 -4.408 -0.485 1.00 0.16 C ATOM 314 O GLN A 20 3.238 -3.741 -0.629 1.00 0.16 O ATOM 315 CB GLN A 20 1.506 -5.732 1.524 1.00 0.30 C ATOM 316 CG GLN A 20 2.898 -6.101 2.014 1.00 0.37 C ATOM 317 CD GLN A 20 3.461 -5.094 3.007 1.00 1.09 C ATOM 318 OE1 GLN A 20 4.671 -4.882 3.072 1.00 1.82 O ATOM 319 NE2 GLN A 20 2.592 -4.479 3.796 1.00 1.83 N ATOM 0 H GLN A 20 -0.630 -4.649 0.881 1.00 0.16 H new ATOM 0 HA GLN A 20 1.917 -3.632 1.483 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.819 -5.731 2.370 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.158 -6.498 0.832 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.864 -7.085 2.481 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.571 -6.177 1.160 1.00 0.37 H new ATOM 0 HE21 GLN A 20 1.596 -4.681 3.713 1.00 1.83 H new ATOM 0 HE22 GLN A 20 2.919 -3.804 4.487 1.00 1.83 H new ATOM 355 N HIS A 22 1.326 -2.397 -3.685 1.00 0.15 N ATOM 356 CA HIS A 22 1.632 -1.012 -3.962 1.00 0.15 C ATOM 357 C HIS A 22 2.792 -0.530 -3.087 1.00 0.13 C ATOM 358 O HIS A 22 3.773 0.015 -3.602 1.00 0.12 O ATOM 359 CB HIS A 22 0.379 -0.160 -3.732 1.00 0.20 C ATOM 360 CG HIS A 22 0.651 1.305 -3.613 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.569 2.215 -4.661 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.055 2.010 -2.531 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.935 3.419 -4.183 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.228 3.314 -2.914 1.00 0.18 N ATOM 0 HA HIS A 22 1.941 -0.912 -5.002 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.315 -0.324 -4.556 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.118 -0.501 -2.824 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.283 2.008 -5.618 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.213 1.614 -1.539 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.980 4.331 -4.760 1.00 0.21 H new ATOM 372 N LYS A 23 2.674 -0.744 -1.770 1.00 0.18 N ATOM 373 CA LYS A 23 3.679 -0.282 -0.812 1.00 0.19 C ATOM 374 C LYS A 23 5.060 -0.711 -1.271 1.00 0.17 C ATOM 375 O LYS A 23 6.007 0.081 -1.272 1.00 0.18 O ATOM 376 CB LYS A 23 3.389 -0.831 0.591 1.00 0.27 C ATOM 377 CG LYS A 23 4.334 -0.311 1.669 1.00 0.73 C ATOM 378 CD LYS A 23 4.102 1.167 1.964 1.00 0.61 C ATOM 379 CE LYS A 23 2.761 1.405 2.652 1.00 0.85 C ATOM 380 NZ LYS A 23 2.714 0.794 4.007 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.888 -1.236 -1.345 1.00 0.18 H new ATOM 0 HA LYS A 23 3.640 0.806 -0.763 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.366 -0.575 0.865 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.449 -1.919 0.564 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.196 -0.889 2.582 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.366 -0.460 1.350 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.906 1.542 2.597 1.00 0.61 H new ATOM 0 HD3 LYS A 23 4.138 1.733 1.033 1.00 0.61 H new ATOM 0 HE2 LYS A 23 2.579 2.477 2.731 1.00 0.85 H new ATOM 0 HE3 LYS A 23 1.961 0.990 2.039 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.897 1.170 4.529 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.623 -0.238 3.919 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 3.589 1.022 4.521 1.00 1.01 H new ATOM 421 N THR A 25 6.558 -0.125 -4.435 1.00 0.16 N ATOM 422 CA THR A 25 7.188 1.028 -5.056 1.00 0.23 C ATOM 423 C THR A 25 7.947 1.884 -4.033 1.00 0.22 C ATOM 424 O THR A 25 9.015 2.419 -4.341 1.00 0.34 O ATOM 425 CB THR A 25 6.160 1.894 -5.834 1.00 0.34 C ATOM 426 OG1 THR A 25 6.835 2.917 -6.573 1.00 1.33 O ATOM 427 CG2 THR A 25 5.134 2.537 -4.908 1.00 1.09 C ATOM 0 HA THR A 25 7.913 0.640 -5.771 1.00 0.23 H new ATOM 0 HB THR A 25 5.630 1.228 -6.515 1.00 0.34 H new ATOM 0 HG1 THR A 25 6.178 3.456 -7.061 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.436 3.133 -5.496 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.587 1.759 -4.375 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.644 3.179 -4.190 1.00 1.09 H new ATOM 435 N HIS A 26 7.428 1.991 -2.811 1.00 0.20 N ATOM 436 CA HIS A 26 8.085 2.802 -1.791 1.00 0.25 C ATOM 437 C HIS A 26 9.127 1.971 -1.066 1.00 0.30 C ATOM 438 O HIS A 26 10.255 2.408 -0.846 1.00 0.38 O ATOM 439 CB HIS A 26 7.104 3.329 -0.739 1.00 0.25 C ATOM 440 CG HIS A 26 5.906 4.053 -1.258 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.938 5.278 -1.921 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.601 3.732 -1.127 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.662 5.652 -2.148 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.850 4.740 -1.680 1.00 0.25 N ATOM 0 H HIS A 26 6.568 1.534 -2.507 1.00 0.20 H new ATOM 0 HA HIS A 26 8.535 3.648 -2.310 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.761 2.487 -0.138 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.646 3.998 -0.070 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.775 5.798 -2.187 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.214 2.835 -0.666 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.358 6.564 -2.640 1.00 0.30 H new