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 -164:sc= -1.79! USER MOD Set 1.2: A 9 CYS SG : rot 154:sc= 0.672 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.343 K(o=-1.2,f=-2.2) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.245 K(o=-1.2,f=-2.4) USER MOD Single : A 5 THR OG1 : rot 12:sc= 0.842 USER MOD Single : A 11 LYS NZ :NH3+ -166:sc= 0.939 (180deg=0.799) USER MOD Single : A 14 THR OG1 : rot -28:sc= 0.506 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= -0.0651 (180deg=-0.394) USER MOD Single : A 25 THR OG1 : rot -84:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.613 -0.064 4.398 1.00 0.94 N ATOM 2 CA PRO A 1 -10.593 -0.135 3.331 1.00 0.45 C ATOM 3 C PRO A 1 -9.220 0.217 3.887 1.00 0.37 C ATOM 4 O PRO A 1 -9.112 0.797 4.968 1.00 0.55 O ATOM 5 CB PRO A 1 -10.972 0.829 2.217 1.00 1.13 C ATOM 6 CG PRO A 1 -12.304 1.349 2.632 1.00 1.31 C ATOM 7 CD PRO A 1 -12.394 1.157 4.130 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.176 -0.024 5.319 1.00 0.94 H new ATOM 0 H3 PRO A 1 -12.211 -0.890 4.387 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.551 -1.150 2.936 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.242 1.633 2.119 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.023 0.325 1.252 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -12.408 2.402 2.369 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -13.105 0.813 2.124 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -11.985 2.014 4.664 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.429 1.044 4.453 1.00 1.20 H new ATOM 17 N PHE A 2 -8.180 -0.123 3.144 1.00 0.25 N ATOM 18 CA PHE A 2 -6.813 0.117 3.579 1.00 0.26 C ATOM 19 C PHE A 2 -6.210 1.264 2.778 1.00 0.26 C ATOM 20 O PHE A 2 -6.374 1.321 1.564 1.00 0.37 O ATOM 21 CB PHE A 2 -5.967 -1.147 3.391 1.00 0.34 C ATOM 22 CG PHE A 2 -6.557 -2.371 4.030 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.299 -3.272 3.282 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.372 -2.620 5.378 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.843 -4.397 3.870 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.914 -3.745 5.970 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.651 -4.635 5.215 1.00 0.35 C ATOM 0 H PHE A 2 -8.257 -0.569 2.230 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.822 0.381 4.636 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.838 -1.331 2.324 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.974 -0.974 3.807 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.453 -3.092 2.228 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.797 -1.927 5.975 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.419 -5.091 3.276 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.761 -3.928 7.023 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.076 -5.515 5.676 1.00 0.35 H new ATOM 59 N CYS A 4 -2.795 3.812 1.662 1.00 0.22 N ATOM 60 CA CYS A 4 -1.348 3.928 1.575 1.00 0.30 C ATOM 61 C CYS A 4 -0.795 4.885 2.638 1.00 0.67 C ATOM 62 O CYS A 4 0.284 4.662 3.182 1.00 1.71 O ATOM 63 CB CYS A 4 -0.932 4.388 0.176 1.00 0.29 C ATOM 64 SG CYS A 4 0.739 5.055 0.114 1.00 0.40 S ATOM 0 HA CYS A 4 -0.925 2.941 1.763 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -1.006 3.546 -0.513 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.632 5.147 -0.173 1.00 0.29 H new ATOM 0 HG CYS A 4 0.903 5.713 -0.995 1.00 0.40 H new ATOM 69 N THR A 5 -1.559 5.947 2.915 1.00 0.40 N ATOM 70 CA THR A 5 -1.253 6.940 3.960 1.00 0.47 C ATOM 71 C THR A 5 0.097 7.629 3.756 1.00 0.41 C ATOM 72 O THR A 5 0.645 8.222 4.687 1.00 0.54 O ATOM 73 CB THR A 5 -1.325 6.351 5.399 1.00 0.82 C ATOM 74 OG1 THR A 5 -0.420 5.248 5.561 1.00 1.39 O ATOM 75 CG2 THR A 5 -2.738 5.894 5.722 1.00 1.47 C ATOM 0 H THR A 5 -2.424 6.148 2.412 1.00 0.40 H new ATOM 0 HA THR A 5 -2.037 7.690 3.858 1.00 0.47 H new ATOM 0 HB THR A 5 -1.034 7.144 6.087 1.00 0.82 H new ATOM 0 HG1 THR A 5 0.189 5.210 4.794 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.766 5.486 6.732 1.00 1.47 H new ATOM 0 HG22 THR A 5 -3.419 6.742 5.654 1.00 1.47 H new ATOM 0 HG23 THR A 5 -3.043 5.126 5.011 1.00 1.47 H new ATOM 83 N TRP A 6 0.620 7.572 2.538 1.00 0.37 N ATOM 84 CA TRP A 6 1.874 8.233 2.223 1.00 0.47 C ATOM 85 C TRP A 6 1.598 9.655 1.753 1.00 0.61 C ATOM 86 O TRP A 6 0.774 9.870 0.859 1.00 0.63 O ATOM 87 CB TRP A 6 2.624 7.457 1.142 1.00 0.47 C ATOM 88 CG TRP A 6 4.085 7.771 1.071 1.00 0.60 C ATOM 89 CD1 TRP A 6 4.661 8.893 0.553 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.158 6.938 1.522 1.00 0.67 C ATOM 91 NE1 TRP A 6 6.027 8.818 0.669 1.00 0.85 N ATOM 92 CE2 TRP A 6 6.358 7.623 1.255 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.221 5.681 2.127 1.00 0.68 C ATOM 94 CZ2 TRP A 6 7.604 7.092 1.575 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.457 5.155 2.443 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.635 5.859 2.166 1.00 0.94 C ATOM 0 H TRP A 6 0.194 7.075 1.755 1.00 0.37 H new ATOM 0 HA TRP A 6 2.494 8.266 3.119 1.00 0.47 H new ATOM 0 HB2 TRP A 6 2.501 6.389 1.324 1.00 0.47 H new ATOM 0 HB3 TRP A 6 2.169 7.670 0.175 1.00 0.47 H new ATOM 0 HD1 TRP A 6 4.122 9.720 0.115 1.00 0.73 H new ATOM 0 HE1 TRP A 6 6.688 9.534 0.368 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.318 5.130 2.344 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 8.514 7.634 1.364 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.517 4.184 2.912 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.587 5.420 2.424 1.00 0.94 H new ATOM 120 N GLY A 8 1.210 12.676 -0.104 1.00 0.95 N ATOM 121 CA GLY A 8 1.296 13.028 -1.507 1.00 0.93 C ATOM 122 C GLY A 8 0.838 11.919 -2.429 1.00 0.76 C ATOM 123 O GLY A 8 0.606 12.149 -3.614 1.00 0.83 O ATOM 0 HA2 GLY A 8 0.692 13.916 -1.690 1.00 0.93 H new ATOM 0 HA3 GLY A 8 2.327 13.289 -1.747 1.00 0.93 H new ATOM 127 N CYS A 9 0.699 10.718 -1.892 1.00 0.61 N ATOM 128 CA CYS A 9 0.319 9.570 -2.699 1.00 0.55 C ATOM 129 C CYS A 9 -1.202 9.480 -2.827 1.00 0.92 C ATOM 130 O CYS A 9 -1.738 9.530 -3.935 1.00 1.94 O ATOM 131 CB CYS A 9 0.886 8.296 -2.080 1.00 0.42 C ATOM 132 SG CYS A 9 0.826 6.855 -3.165 1.00 0.36 S ATOM 0 H CYS A 9 0.843 10.513 -0.903 1.00 0.61 H new ATOM 0 HA CYS A 9 0.732 9.689 -3.701 1.00 0.55 H new ATOM 0 HB2 CYS A 9 1.921 8.476 -1.791 1.00 0.42 H new ATOM 0 HB3 CYS A 9 0.334 8.072 -1.167 1.00 0.42 H new ATOM 0 HG CYS A 9 1.770 6.024 -2.836 1.00 0.36 H new ATOM 137 N GLY A 10 -1.888 9.341 -1.696 1.00 0.51 N ATOM 138 CA GLY A 10 -3.343 9.339 -1.696 1.00 0.65 C ATOM 139 C GLY A 10 -3.936 8.207 -2.509 1.00 0.58 C ATOM 140 O GLY A 10 -4.585 8.438 -3.529 1.00 0.90 O ATOM 0 H GLY A 10 -1.462 9.229 -0.776 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -3.700 9.266 -0.669 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.702 10.289 -2.092 1.00 0.65 H new ATOM 144 N LYS A 11 -3.707 6.980 -2.066 1.00 0.37 N ATOM 145 CA LYS A 11 -4.221 5.808 -2.760 1.00 0.28 C ATOM 146 C LYS A 11 -4.817 4.814 -1.766 1.00 0.22 C ATOM 147 O LYS A 11 -4.213 4.541 -0.725 1.00 0.28 O ATOM 148 CB LYS A 11 -3.101 5.133 -3.565 1.00 0.36 C ATOM 149 CG LYS A 11 -2.524 6.009 -4.668 1.00 0.42 C ATOM 150 CD LYS A 11 -3.501 6.175 -5.825 1.00 0.67 C ATOM 151 CE LYS A 11 -3.047 7.253 -6.802 1.00 1.05 C ATOM 152 NZ LYS A 11 -3.113 8.613 -6.199 1.00 1.40 N1+ ATOM 0 H LYS A 11 -3.167 6.769 -1.227 1.00 0.37 H new ATOM 0 HA LYS A 11 -5.005 6.132 -3.444 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.299 4.846 -2.885 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.487 4.215 -4.008 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -2.272 6.988 -4.261 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.597 5.569 -5.035 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.603 5.227 -6.353 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -4.486 6.430 -5.435 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -2.025 7.047 -7.121 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -3.672 7.221 -7.694 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -3.029 9.329 -6.948 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.022 8.731 -5.707 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -2.334 8.730 -5.520 1.00 1.40 H new ATOM 193 N PHE A 13 -6.929 0.868 -1.075 1.00 0.13 N ATOM 194 CA PHE A 13 -7.047 -0.498 -1.559 1.00 0.12 C ATOM 195 C PHE A 13 -8.039 -1.265 -0.695 1.00 0.16 C ATOM 196 O PHE A 13 -8.268 -0.912 0.460 1.00 0.32 O ATOM 197 CB PHE A 13 -5.676 -1.184 -1.514 1.00 0.18 C ATOM 198 CG PHE A 13 -4.643 -0.508 -2.365 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.384 -0.959 -3.644 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.942 0.588 -1.886 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.445 -0.331 -4.435 1.00 0.33 C ATOM 202 CE2 PHE A 13 -3.002 1.220 -2.669 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.752 0.760 -3.946 1.00 0.36 C ATOM 0 HA PHE A 13 -7.405 -0.485 -2.588 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.325 -1.211 -0.482 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.785 -2.218 -1.841 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -4.922 -1.812 -4.029 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -4.135 0.950 -0.887 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.252 -0.691 -5.435 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.462 2.073 -2.285 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.015 1.253 -4.563 1.00 0.36 H new ATOM 213 N THR A 14 -8.631 -2.306 -1.250 1.00 0.20 N ATOM 214 CA THR A 14 -9.590 -3.108 -0.507 1.00 0.26 C ATOM 215 C THR A 14 -8.928 -4.372 0.030 1.00 0.18 C ATOM 216 O THR A 14 -9.528 -5.122 0.804 1.00 0.32 O ATOM 217 CB THR A 14 -10.819 -3.468 -1.373 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.725 -4.308 -0.643 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.395 -4.163 -2.657 1.00 0.93 C ATOM 0 H THR A 14 -8.467 -2.616 -2.208 1.00 0.20 H new ATOM 0 HA THR A 14 -9.940 -2.510 0.335 1.00 0.26 H new ATOM 0 HB THR A 14 -11.327 -2.539 -1.631 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.225 -4.832 0.017 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.278 -4.406 -3.248 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.745 -3.503 -3.231 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.858 -5.080 -2.414 1.00 0.93 H new ATOM 227 N ARG A 15 -7.684 -4.597 -0.377 1.00 0.16 N ATOM 228 CA ARG A 15 -6.907 -5.731 0.105 1.00 0.16 C ATOM 229 C ARG A 15 -5.608 -5.259 0.739 1.00 0.14 C ATOM 230 O ARG A 15 -4.833 -4.527 0.121 1.00 0.14 O ATOM 231 CB ARG A 15 -6.599 -6.705 -1.031 1.00 0.29 C ATOM 232 CG ARG A 15 -7.795 -7.523 -1.477 1.00 0.31 C ATOM 233 CD ARG A 15 -7.410 -8.538 -2.540 1.00 0.92 C ATOM 234 NE ARG A 15 -8.526 -9.413 -2.893 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.425 -10.441 -3.734 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.264 -10.710 -4.321 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -9.485 -11.199 -3.991 1.00 2.55 N ATOM 0 H ARG A 15 -7.190 -4.004 -1.044 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.504 -6.247 0.857 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.216 -6.145 -1.884 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.806 -7.382 -0.712 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.225 -8.039 -0.618 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.566 -6.859 -1.869 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -7.064 -8.015 -3.431 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.577 -9.141 -2.180 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.435 -9.226 -2.471 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.448 -10.129 -4.128 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.188 -11.498 -4.965 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.379 -10.994 -3.544 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -9.405 -11.986 -4.635 1.00 2.55 H new ATOM 251 N SER A 16 -5.380 -5.694 1.973 1.00 0.15 N ATOM 252 CA SER A 16 -4.195 -5.305 2.722 1.00 0.17 C ATOM 253 C SER A 16 -2.948 -5.905 2.095 1.00 0.15 C ATOM 254 O SER A 16 -1.890 -5.278 2.062 1.00 0.17 O ATOM 255 CB SER A 16 -4.326 -5.757 4.178 1.00 0.24 C ATOM 256 OG SER A 16 -4.565 -7.153 4.258 1.00 1.27 O ATOM 0 H SER A 16 -6.007 -6.321 2.477 1.00 0.15 H new ATOM 0 HA SER A 16 -4.105 -4.219 2.695 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.415 -5.509 4.723 1.00 0.24 H new ATOM 0 HB3 SER A 16 -5.142 -5.217 4.658 1.00 0.24 H new ATOM 0 HG SER A 16 -4.643 -7.418 5.198 1.00 1.27 H new ATOM 277 N GLU A 18 -2.796 -6.192 -1.945 1.00 0.14 N ATOM 278 CA GLU A 18 -2.538 -5.130 -2.903 1.00 0.21 C ATOM 279 C GLU A 18 -1.925 -3.908 -2.235 1.00 0.15 C ATOM 280 O GLU A 18 -1.089 -3.233 -2.825 1.00 0.18 O ATOM 281 CB GLU A 18 -3.833 -4.742 -3.618 1.00 0.39 C ATOM 282 CG GLU A 18 -4.459 -5.887 -4.398 1.00 0.56 C ATOM 283 CD GLU A 18 -3.493 -6.520 -5.377 1.00 1.75 C ATOM 284 OE1 GLU A 18 -2.979 -7.624 -5.088 1.00 2.68 O ATOM 285 OE2 GLU A 18 -3.245 -5.924 -6.444 1.00 2.01 O1- ATOM 0 HA GLU A 18 -1.820 -5.507 -3.632 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.550 -4.378 -2.882 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.629 -3.916 -4.300 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.814 -6.646 -3.701 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.331 -5.519 -4.939 1.00 0.56 H new ATOM 292 N LEU A 19 -2.343 -3.621 -1.010 1.00 0.15 N ATOM 293 CA LEU A 19 -1.797 -2.492 -0.270 1.00 0.17 C ATOM 294 C LEU A 19 -0.311 -2.720 0.000 1.00 0.16 C ATOM 295 O LEU A 19 0.517 -1.850 -0.265 1.00 0.19 O ATOM 296 CB LEU A 19 -2.587 -2.293 1.034 1.00 0.22 C ATOM 297 CG LEU A 19 -2.221 -1.069 1.897 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.026 -1.358 2.793 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.945 0.151 1.031 1.00 0.86 C ATOM 0 H LEU A 19 -3.056 -4.152 -0.509 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.893 -1.582 -0.862 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.645 -2.225 0.781 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.462 -3.187 1.645 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.080 -0.855 2.533 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.795 -0.474 3.388 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.261 -2.190 3.456 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.164 -1.617 2.178 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.690 0.998 1.667 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.114 -0.061 0.358 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.833 0.391 0.447 1.00 0.86 H new ATOM 311 N GLN A 20 0.018 -3.900 0.510 1.00 0.16 N ATOM 312 CA GLN A 20 1.402 -4.245 0.809 1.00 0.21 C ATOM 313 C GLN A 20 2.227 -4.344 -0.472 1.00 0.16 C ATOM 314 O GLN A 20 3.225 -3.642 -0.634 1.00 0.16 O ATOM 315 CB GLN A 20 1.473 -5.558 1.587 1.00 0.30 C ATOM 316 CG GLN A 20 2.880 -5.926 2.026 1.00 0.37 C ATOM 317 CD GLN A 20 2.920 -7.210 2.828 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.060 -8.300 2.269 1.00 1.82 O ATOM 319 NE2 GLN A 20 2.807 -7.093 4.142 1.00 1.83 N ATOM 0 H GLN A 20 -0.656 -4.635 0.725 1.00 0.16 H new ATOM 0 HA GLN A 20 1.821 -3.451 1.427 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.834 -5.485 2.467 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.072 -6.360 0.968 1.00 0.30 H new ATOM 0 HG2 GLN A 20 3.516 -6.031 1.147 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.294 -5.115 2.624 1.00 0.37 H new ATOM 0 HE21 GLN A 20 2.693 -6.171 4.564 1.00 1.83 H new ATOM 0 HE22 GLN A 20 2.834 -7.924 4.732 1.00 1.83 H new ATOM 355 N HIS A 22 1.445 -2.444 -3.418 1.00 0.15 N ATOM 356 CA HIS A 22 1.655 -1.026 -3.613 1.00 0.15 C ATOM 357 C HIS A 22 2.856 -0.525 -2.816 1.00 0.13 C ATOM 358 O HIS A 22 3.771 0.061 -3.392 1.00 0.12 O ATOM 359 CB HIS A 22 0.392 -0.258 -3.224 1.00 0.20 C ATOM 360 CG HIS A 22 0.545 1.224 -3.313 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.288 1.971 -4.457 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.974 2.102 -2.376 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.578 3.254 -4.180 1.00 0.21 C ATOM 364 NE2 HIS A 22 0.991 3.352 -2.942 1.00 0.18 N ATOM 0 HA HIS A 22 1.868 -0.853 -4.668 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.427 -0.570 -3.872 1.00 0.20 H new ATOM 0 HB3 HIS A 22 0.113 -0.526 -2.205 1.00 0.20 H new ATOM 0 HD1 HIS A 22 -0.058 1.611 -5.346 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.254 1.861 -1.361 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.485 4.077 -4.873 1.00 0.21 H new ATOM 372 N LYS A 23 2.849 -0.752 -1.500 1.00 0.18 N ATOM 373 CA LYS A 23 3.921 -0.265 -0.629 1.00 0.19 C ATOM 374 C LYS A 23 5.282 -0.667 -1.171 1.00 0.17 C ATOM 375 O LYS A 23 6.186 0.165 -1.298 1.00 0.18 O ATOM 376 CB LYS A 23 3.762 -0.790 0.799 1.00 0.27 C ATOM 377 CG LYS A 23 2.577 -0.205 1.550 1.00 0.73 C ATOM 378 CD LYS A 23 2.689 1.306 1.682 1.00 0.61 C ATOM 379 CE LYS A 23 1.677 1.857 2.676 1.00 0.85 C ATOM 380 NZ LYS A 23 1.935 1.376 4.059 1.00 1.01 N1+ ATOM 0 H LYS A 23 2.115 -1.269 -1.016 1.00 0.18 H new ATOM 0 HA LYS A 23 3.852 0.823 -0.608 1.00 0.19 H new ATOM 0 HB2 LYS A 23 3.657 -1.874 0.766 1.00 0.27 H new ATOM 0 HB3 LYS A 23 4.673 -0.575 1.357 1.00 0.27 H new ATOM 0 HG2 LYS A 23 1.654 -0.458 1.028 1.00 0.73 H new ATOM 0 HG3 LYS A 23 2.516 -0.654 2.541 1.00 0.73 H new ATOM 0 HD2 LYS A 23 3.697 1.570 2.003 1.00 0.61 H new ATOM 0 HD3 LYS A 23 2.533 1.770 0.708 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.709 2.946 2.659 1.00 0.85 H new ATOM 0 HE3 LYS A 23 0.673 1.563 2.371 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.468 2.009 4.739 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 1.559 0.413 4.167 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 2.959 1.370 4.239 1.00 1.01 H new ATOM 421 N THR A 25 6.430 -0.297 -4.401 1.00 0.16 N ATOM 422 CA THR A 25 6.862 0.869 -5.155 1.00 0.23 C ATOM 423 C THR A 25 7.647 1.850 -4.282 1.00 0.22 C ATOM 424 O THR A 25 8.706 2.335 -4.685 1.00 0.34 O ATOM 425 CB THR A 25 5.660 1.599 -5.792 1.00 0.34 C ATOM 426 OG1 THR A 25 4.761 2.059 -4.775 1.00 1.33 O ATOM 427 CG2 THR A 25 4.912 0.679 -6.745 1.00 1.09 C ATOM 0 HA THR A 25 7.519 0.504 -5.945 1.00 0.23 H new ATOM 0 HB THR A 25 6.044 2.452 -6.351 1.00 0.34 H new ATOM 0 HG1 THR A 25 4.155 1.332 -4.520 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.069 1.215 -7.182 1.00 1.09 H new ATOM 0 HG22 THR A 25 5.585 0.352 -7.538 1.00 1.09 H new ATOM 0 HG23 THR A 25 4.545 -0.190 -6.199 1.00 1.09 H new ATOM 435 N HIS A 26 7.134 2.134 -3.084 1.00 0.20 N ATOM 436 CA HIS A 26 7.785 3.085 -2.185 1.00 0.25 C ATOM 437 C HIS A 26 9.011 2.447 -1.558 1.00 0.30 C ATOM 438 O HIS A 26 10.031 3.100 -1.338 1.00 0.38 O ATOM 439 CB HIS A 26 6.847 3.545 -1.063 1.00 0.25 C ATOM 440 CG HIS A 26 5.633 4.309 -1.502 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.647 5.634 -1.937 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.331 3.933 -1.489 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.369 6.009 -2.154 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.570 5.008 -1.893 1.00 0.25 N ATOM 0 H HIS A 26 6.276 1.722 -2.717 1.00 0.20 H new ATOM 0 HA HIS A 26 8.066 3.953 -2.782 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.519 2.667 -0.506 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.415 4.168 -0.372 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.475 6.215 -2.068 1.00 0.29 H new ATOM 0 HD2 HIS A 26 3.955 2.960 -1.210 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.055 6.986 -2.491 1.00 0.30 H new