USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 163 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -4.17! C(o=-4.2!,f=-6.4!) USER MOD Single : A 10 SER OG : rot 140:sc= -0.684! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc=-0.00722 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0971 K(o=-0.097,f=-2!) USER MOD Single : A 18 HIS : no HD1:sc= -3.93! C(o=-3.9!,f=-4.9!) USER MOD Single : A 22 GLN : amide:sc= 1.1 K(o=1.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.434 -10.408 -5.716 1.00 0.00 N ATOM 2 CA GLY A 1 -6.033 -9.369 -4.832 1.00 0.00 C ATOM 3 C GLY A 1 -4.983 -8.891 -3.832 1.00 0.00 C ATOM 4 O GLY A 1 -4.890 -9.385 -2.726 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.147 -10.736 -6.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.624 -10.003 -6.228 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.112 -11.211 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.392 -8.530 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.895 -9.777 -4.304 1.00 0.00 H new ATOM 10 N ARG A 2 -4.190 -7.932 -4.217 1.00 0.00 N ATOM 11 CA ARG A 2 -3.137 -7.413 -3.298 1.00 0.00 C ATOM 12 C ARG A 2 -2.327 -6.343 -3.999 1.00 0.00 C ATOM 13 O ARG A 2 -2.081 -6.419 -5.187 1.00 0.00 O ATOM 14 CB ARG A 2 -2.252 -8.629 -2.970 1.00 0.00 C ATOM 15 CG ARG A 2 -0.765 -8.366 -3.270 1.00 0.00 C ATOM 16 CD ARG A 2 0.003 -9.689 -3.244 1.00 0.00 C ATOM 17 NE ARG A 2 0.495 -9.871 -4.639 1.00 0.00 N ATOM 18 CZ ARG A 2 1.750 -10.165 -4.855 1.00 0.00 C ATOM 19 NH1 ARG A 2 2.692 -9.439 -4.315 1.00 0.00 N ATOM 20 NH2 ARG A 2 2.062 -11.179 -5.616 1.00 0.00 N ATOM 0 H ARG A 2 -4.225 -7.483 -5.132 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.557 -6.965 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.368 -8.887 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.591 -9.489 -3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.658 -7.891 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.351 -7.678 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.830 -9.653 -2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.641 -10.514 -2.941 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.147 -9.766 -5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.448 -8.643 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.672 -9.668 -4.483 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.326 -11.742 -6.042 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.042 -11.408 -5.784 1.00 0.00 H new ATOM 34 N ASN A 3 -1.865 -5.369 -3.283 1.00 0.00 N ATOM 35 CA ASN A 3 -1.033 -4.356 -3.952 1.00 0.00 C ATOM 36 C ASN A 3 -0.163 -3.621 -2.939 1.00 0.00 C ATOM 37 O ASN A 3 -0.263 -2.419 -2.804 1.00 0.00 O ATOM 38 CB ASN A 3 -1.972 -3.339 -4.620 1.00 0.00 C ATOM 39 CG ASN A 3 -3.387 -3.909 -4.796 1.00 0.00 C ATOM 40 OD1 ASN A 3 -4.010 -4.327 -3.840 1.00 0.00 O ATOM 41 ND2 ASN A 3 -3.920 -3.944 -5.986 1.00 0.00 N ATOM 0 H ASN A 3 -2.024 -5.233 -2.285 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.387 -4.842 -4.683 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.016 -2.432 -4.016 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.570 -3.055 -5.592 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.859 -4.322 -6.113 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.398 -3.593 -6.789 1.00 0.00 H new ATOM 48 N ASP A 4 0.685 -4.302 -2.224 1.00 0.00 N ATOM 49 CA ASP A 4 1.532 -3.570 -1.247 1.00 0.00 C ATOM 50 C ASP A 4 2.986 -3.586 -1.698 1.00 0.00 C ATOM 51 O ASP A 4 3.829 -4.218 -1.095 1.00 0.00 O ATOM 52 CB ASP A 4 1.353 -4.288 0.079 1.00 0.00 C ATOM 53 CG ASP A 4 -0.112 -4.190 0.504 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.969 -4.346 -0.350 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.352 -3.948 1.672 1.00 0.00 O ATOM 0 H ASP A 4 0.827 -5.311 -2.271 1.00 0.00 H new ATOM 0 HA ASP A 4 1.245 -2.522 -1.161 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.648 -5.333 -0.016 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.996 -3.843 0.838 1.00 0.00 H new ATOM 60 N PRO A 5 3.215 -2.866 -2.757 1.00 0.00 N ATOM 61 CA PRO A 5 4.577 -2.753 -3.338 1.00 0.00 C ATOM 62 C PRO A 5 5.480 -2.015 -2.338 1.00 0.00 C ATOM 63 O PRO A 5 5.702 -2.500 -1.246 1.00 0.00 O ATOM 64 CB PRO A 5 4.331 -1.939 -4.616 1.00 0.00 C ATOM 65 CG PRO A 5 3.084 -1.168 -4.320 1.00 0.00 C ATOM 66 CD PRO A 5 2.228 -2.090 -3.515 1.00 0.00 C ATOM 0 HA PRO A 5 5.073 -3.700 -3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.168 -1.276 -4.834 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.203 -2.587 -5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.308 -0.256 -3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.581 -0.867 -5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.551 -1.544 -2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.612 -2.728 -4.149 1.00 0.00 H new ATOM 74 N CYS A 6 5.973 -0.847 -2.685 1.00 0.00 N ATOM 75 CA CYS A 6 6.830 -0.066 -1.748 1.00 0.00 C ATOM 76 C CYS A 6 7.668 -1.034 -0.878 1.00 0.00 C ATOM 77 O CYS A 6 8.024 -2.094 -1.355 1.00 0.00 O ATOM 78 CB CYS A 6 5.799 0.767 -0.975 1.00 0.00 C ATOM 79 SG CYS A 6 4.808 -0.300 0.092 1.00 0.00 S ATOM 0 H CYS A 6 5.813 -0.402 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 6 7.578 0.577 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.307 1.522 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.152 1.297 -1.674 1.00 0.00 H new ATOM 84 N PRO A 7 7.968 -0.684 0.352 1.00 0.00 N ATOM 85 CA PRO A 7 8.755 -1.577 1.201 1.00 0.00 C ATOM 86 C PRO A 7 7.797 -2.418 2.022 1.00 0.00 C ATOM 87 O PRO A 7 8.127 -2.912 3.082 1.00 0.00 O ATOM 88 CB PRO A 7 9.538 -0.622 2.081 1.00 0.00 C ATOM 89 CG PRO A 7 8.731 0.634 2.118 1.00 0.00 C ATOM 90 CD PRO A 7 7.630 0.519 1.089 1.00 0.00 C ATOM 0 HA PRO A 7 9.408 -2.262 0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.674 -1.032 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.532 -0.438 1.674 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.308 0.785 3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.362 1.497 1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.650 0.438 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.599 1.392 0.437 1.00 0.00 H new ATOM 98 N CYS A 8 6.595 -2.575 1.538 1.00 0.00 N ATOM 99 CA CYS A 8 5.609 -3.374 2.294 1.00 0.00 C ATOM 100 C CYS A 8 5.665 -4.829 1.830 1.00 0.00 C ATOM 101 O CYS A 8 5.576 -5.750 2.619 1.00 0.00 O ATOM 102 CB CYS A 8 4.239 -2.767 1.981 1.00 0.00 C ATOM 103 SG CYS A 8 4.001 -1.268 2.966 1.00 0.00 S ATOM 0 H CYS A 8 6.261 -2.185 0.657 1.00 0.00 H new ATOM 0 HA CYS A 8 5.809 -3.359 3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.168 -2.532 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.452 -3.488 2.201 1.00 0.00 H new ATOM 108 N GLY A 9 5.812 -5.042 0.548 1.00 0.00 N ATOM 109 CA GLY A 9 5.874 -6.441 0.031 1.00 0.00 C ATOM 110 C GLY A 9 4.791 -7.285 0.704 1.00 0.00 C ATOM 111 O GLY A 9 5.085 -8.224 1.416 1.00 0.00 O ATOM 0 H GLY A 9 5.891 -4.312 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.734 -6.446 -1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.857 -6.869 0.227 1.00 0.00 H new ATOM 115 N SER A 10 3.537 -6.958 0.505 1.00 0.00 N ATOM 116 CA SER A 10 2.467 -7.740 1.155 1.00 0.00 C ATOM 117 C SER A 10 1.091 -7.410 0.549 1.00 0.00 C ATOM 118 O SER A 10 0.930 -7.313 -0.656 1.00 0.00 O ATOM 119 CB SER A 10 2.549 -7.287 2.606 1.00 0.00 C ATOM 120 OG SER A 10 1.705 -6.159 2.806 1.00 0.00 O ATOM 0 H SER A 10 3.220 -6.184 -0.079 1.00 0.00 H new ATOM 0 HA SER A 10 2.586 -8.816 1.032 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.249 -8.099 3.268 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.578 -7.033 2.860 1.00 0.00 H new ATOM 0 HG SER A 10 1.251 -6.240 3.671 1.00 0.00 H new ATOM 126 N GLY A 11 0.106 -7.223 1.384 1.00 0.00 N ATOM 127 CA GLY A 11 -1.264 -6.892 0.893 1.00 0.00 C ATOM 128 C GLY A 11 -1.962 -5.956 1.887 1.00 0.00 C ATOM 129 O GLY A 11 -1.732 -6.022 3.079 1.00 0.00 O ATOM 0 H GLY A 11 0.192 -7.286 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.204 -6.417 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.846 -7.805 0.770 1.00 0.00 H new ATOM 133 N LYS A 12 -2.819 -5.090 1.400 1.00 0.00 N ATOM 134 CA LYS A 12 -3.558 -4.140 2.299 1.00 0.00 C ATOM 135 C LYS A 12 -2.605 -3.160 2.982 1.00 0.00 C ATOM 136 O LYS A 12 -2.752 -1.955 2.879 1.00 0.00 O ATOM 137 CB LYS A 12 -4.258 -5.021 3.336 1.00 0.00 C ATOM 138 CG LYS A 12 -5.730 -5.186 2.950 1.00 0.00 C ATOM 139 CD LYS A 12 -6.374 -6.259 3.832 1.00 0.00 C ATOM 140 CE LYS A 12 -5.550 -7.548 3.759 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.557 -8.642 3.680 1.00 0.00 N ATOM 0 H LYS A 12 -3.042 -4.998 0.409 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.264 -3.532 1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.773 -5.996 3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.178 -4.571 4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.256 -4.239 3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.812 -5.466 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.431 -5.910 4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.395 -6.449 3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.895 -7.550 2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.913 -7.660 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.070 -9.559 3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.161 -8.619 4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.144 -8.513 2.832 1.00 0.00 H new ATOM 155 N LYS A 13 -1.650 -3.682 3.683 1.00 0.00 N ATOM 156 CA LYS A 13 -0.658 -2.835 4.407 1.00 0.00 C ATOM 157 C LYS A 13 -0.451 -1.498 3.716 1.00 0.00 C ATOM 158 O LYS A 13 -0.631 -0.448 4.299 1.00 0.00 O ATOM 159 CB LYS A 13 0.629 -3.658 4.394 1.00 0.00 C ATOM 160 CG LYS A 13 1.775 -2.837 4.982 1.00 0.00 C ATOM 161 CD LYS A 13 1.873 -3.100 6.485 1.00 0.00 C ATOM 162 CE LYS A 13 1.694 -1.784 7.244 1.00 0.00 C ATOM 163 NZ LYS A 13 1.719 -2.162 8.685 1.00 0.00 N ATOM 0 H LYS A 13 -1.506 -4.686 3.791 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.992 -2.594 5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.492 -4.573 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.870 -3.957 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.713 -3.101 4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.608 -1.776 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.110 -3.816 6.791 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.840 -3.543 6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.492 -1.080 7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.754 -1.301 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.602 -1.310 9.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.944 -2.827 8.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.629 -2.613 8.910 1.00 0.00 H new ATOM 177 N TYR A 14 -0.083 -1.533 2.487 1.00 0.00 N ATOM 178 CA TYR A 14 0.134 -0.270 1.742 1.00 0.00 C ATOM 179 C TYR A 14 -0.983 0.725 2.046 1.00 0.00 C ATOM 180 O TYR A 14 -0.734 1.840 2.454 1.00 0.00 O ATOM 181 CB TYR A 14 0.096 -0.682 0.290 1.00 0.00 C ATOM 182 CG TYR A 14 0.659 0.441 -0.547 1.00 0.00 C ATOM 183 CD1 TYR A 14 -0.090 1.607 -0.734 1.00 0.00 C ATOM 184 CD2 TYR A 14 1.935 0.329 -1.120 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.427 2.661 -1.491 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.452 1.383 -1.881 1.00 0.00 C ATOM 187 CZ TYR A 14 1.697 2.551 -2.065 1.00 0.00 C ATOM 188 OH TYR A 14 2.207 3.592 -2.814 1.00 0.00 O ATOM 0 H TYR A 14 0.081 -2.386 1.953 1.00 0.00 H new ATOM 0 HA TYR A 14 1.070 0.220 2.011 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.676 -1.592 0.140 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.927 -0.903 -0.013 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.072 1.693 -0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.517 -0.569 -0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.154 3.560 -1.633 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.432 1.297 -2.327 1.00 0.00 H new ATOM 0 HH TYR A 14 3.100 3.354 -3.140 1.00 0.00 H new ATOM 198 N LYS A 15 -2.213 0.335 1.861 1.00 0.00 N ATOM 199 CA LYS A 15 -3.323 1.275 2.154 1.00 0.00 C ATOM 200 C LYS A 15 -3.070 1.928 3.512 1.00 0.00 C ATOM 201 O LYS A 15 -3.196 3.126 3.672 1.00 0.00 O ATOM 202 CB LYS A 15 -4.591 0.418 2.187 1.00 0.00 C ATOM 203 CG LYS A 15 -5.471 0.764 0.982 1.00 0.00 C ATOM 204 CD LYS A 15 -6.929 0.901 1.429 1.00 0.00 C ATOM 205 CE LYS A 15 -7.728 1.623 0.341 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.930 2.160 1.037 1.00 0.00 N ATOM 0 H LYS A 15 -2.493 -0.586 1.523 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.412 2.070 1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.329 -0.640 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.138 0.594 3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.131 1.694 0.527 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.385 -0.013 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.357 -0.083 1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.983 1.457 2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.144 2.424 -0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.009 0.940 -0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.528 2.669 0.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.471 1.375 1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.632 2.812 1.791 1.00 0.00 H new ATOM 220 N GLN A 16 -2.689 1.144 4.486 1.00 0.00 N ATOM 221 CA GLN A 16 -2.401 1.714 5.834 1.00 0.00 C ATOM 222 C GLN A 16 -0.997 2.326 5.838 1.00 0.00 C ATOM 223 O GLN A 16 -0.672 3.159 6.661 1.00 0.00 O ATOM 224 CB GLN A 16 -2.469 0.532 6.805 1.00 0.00 C ATOM 225 CG GLN A 16 -3.737 -0.287 6.550 1.00 0.00 C ATOM 226 CD GLN A 16 -4.923 0.360 7.268 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.754 1.017 8.278 1.00 0.00 O ATOM 228 NE2 GLN A 16 -6.126 0.203 6.786 1.00 0.00 N ATOM 0 H GLN A 16 -2.565 0.135 4.406 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.106 2.497 6.111 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.589 -0.099 6.684 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.462 0.895 7.833 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.935 -0.344 5.480 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.599 -1.309 6.904 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.268 -0.348 5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.924 0.631 7.256 1.00 0.00 H new ATOM 237 N CYS A 17 -0.165 1.919 4.919 1.00 0.00 N ATOM 238 CA CYS A 17 1.216 2.479 4.866 1.00 0.00 C ATOM 239 C CYS A 17 1.275 3.639 3.866 1.00 0.00 C ATOM 240 O CYS A 17 1.389 4.789 4.241 1.00 0.00 O ATOM 241 CB CYS A 17 2.096 1.322 4.388 1.00 0.00 C ATOM 242 SG CYS A 17 3.761 1.935 4.027 1.00 0.00 S ATOM 0 H CYS A 17 -0.381 1.224 4.204 1.00 0.00 H new ATOM 0 HA CYS A 17 1.541 2.868 5.831 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.141 0.546 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.664 0.867 3.497 1.00 0.00 H new ATOM 247 N HIS A 18 1.201 3.345 2.595 1.00 0.00 N ATOM 248 CA HIS A 18 1.258 4.430 1.572 1.00 0.00 C ATOM 249 C HIS A 18 -0.137 4.748 1.028 1.00 0.00 C ATOM 250 O HIS A 18 -0.281 5.484 0.073 1.00 0.00 O ATOM 251 CB HIS A 18 2.139 3.875 0.458 1.00 0.00 C ATOM 252 CG HIS A 18 3.579 3.970 0.866 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.490 2.972 0.573 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.283 4.931 1.549 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.682 3.349 1.072 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.610 4.536 1.677 1.00 0.00 N ATOM 0 H HIS A 18 1.104 2.401 2.221 1.00 0.00 H new ATOM 0 HA HIS A 18 1.648 5.357 1.992 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.875 2.837 0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.973 4.433 -0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.869 5.853 1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.586 2.763 0.992 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.366 5.045 2.135 1.00 0.00 H new ATOM 264 N GLY A 19 -1.167 4.205 1.618 1.00 0.00 N ATOM 265 CA GLY A 19 -2.535 4.495 1.111 1.00 0.00 C ATOM 266 C GLY A 19 -2.904 5.936 1.466 1.00 0.00 C ATOM 267 O GLY A 19 -3.587 6.617 0.726 1.00 0.00 O ATOM 0 H GLY A 19 -1.120 3.579 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.574 4.352 0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.254 3.803 1.551 1.00 0.00 H new ATOM 271 N ARG A 20 -2.446 6.406 2.593 1.00 0.00 N ATOM 272 CA ARG A 20 -2.755 7.804 3.006 1.00 0.00 C ATOM 273 C ARG A 20 -1.539 8.409 3.721 1.00 0.00 C ATOM 274 O ARG A 20 -0.416 8.258 3.282 1.00 0.00 O ATOM 275 CB ARG A 20 -3.943 7.678 3.962 1.00 0.00 C ATOM 276 CG ARG A 20 -4.829 8.923 3.850 1.00 0.00 C ATOM 277 CD ARG A 20 -6.080 8.743 4.715 1.00 0.00 C ATOM 278 NE ARG A 20 -7.213 9.160 3.846 1.00 0.00 N ATOM 279 CZ ARG A 20 -8.308 9.624 4.382 1.00 0.00 C ATOM 280 NH1 ARG A 20 -8.265 10.683 5.144 1.00 0.00 N ATOM 281 NH2 ARG A 20 -9.444 9.022 4.161 1.00 0.00 N ATOM 0 H ARG A 20 -1.868 5.880 3.249 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.987 8.454 2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.521 6.785 3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.588 7.563 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.276 9.805 4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.114 9.087 2.811 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.191 7.708 5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.028 9.354 5.616 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.134 9.083 2.832 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.375 11.148 5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.122 11.045 5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.474 8.191 3.571 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.302 9.382 4.579 1.00 0.00 H new ATOM 295 N LEU A 21 -1.748 9.082 4.819 1.00 0.00 N ATOM 296 CA LEU A 21 -0.596 9.683 5.555 1.00 0.00 C ATOM 297 C LEU A 21 0.318 10.444 4.593 1.00 0.00 C ATOM 298 O LEU A 21 1.514 10.227 4.556 1.00 0.00 O ATOM 299 CB LEU A 21 0.148 8.495 6.167 1.00 0.00 C ATOM 300 CG LEU A 21 -0.474 8.138 7.516 1.00 0.00 C ATOM 301 CD1 LEU A 21 0.283 6.959 8.127 1.00 0.00 C ATOM 302 CD2 LEU A 21 -0.383 9.342 8.458 1.00 0.00 C ATOM 0 H LEU A 21 -2.664 9.242 5.239 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.923 10.397 6.311 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.100 7.638 5.495 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.202 8.741 6.295 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.520 7.868 7.373 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.159 6.702 9.090 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.220 6.100 7.458 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.329 7.232 8.269 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.827 9.086 9.420 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.663 9.613 8.602 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.920 10.185 8.024 1.00 0.00 H new ATOM 314 N GLN A 22 -0.230 11.338 3.820 1.00 0.00 N ATOM 315 CA GLN A 22 0.614 12.115 2.867 1.00 0.00 C ATOM 316 C GLN A 22 1.428 11.167 1.983 1.00 0.00 C ATOM 317 O GLN A 22 2.644 11.263 2.007 1.00 0.00 O ATOM 318 CB GLN A 22 1.539 12.948 3.759 1.00 0.00 C ATOM 319 CG GLN A 22 2.032 14.176 2.990 1.00 0.00 C ATOM 320 CD GLN A 22 3.557 14.251 3.075 1.00 0.00 C ATOM 321 OE1 GLN A 22 4.099 15.117 3.731 1.00 0.00 O ATOM 322 NE2 GLN A 22 4.279 13.372 2.433 1.00 0.00 N ATOM 323 OXT GLN A 22 0.822 10.360 1.297 1.00 0.00 O ATOM 0 H GLN A 22 -1.224 11.565 3.806 1.00 0.00 H new ATOM 0 HA GLN A 22 0.020 12.736 2.196 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.008 13.260 4.659 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.388 12.345 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.717 14.117 1.948 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.589 15.081 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.825 12.644 1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.297 13.414 2.483 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.632 0.791 2.121 1.00 0.00 ZN