USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.102 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.293 K(o=-0.29,f=-3.5!) USER MOD Single : A 3 GLN : amide:sc= -1.01 K(o=-1,f=-0.092) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0141) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -9.11! C(o=-9.1!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.181 -2.968 1.818 1.00 0.00 N ATOM 2 CA ALA A 1 12.319 -4.169 2.010 1.00 0.00 C ATOM 3 C ALA A 1 11.852 -4.708 0.654 1.00 0.00 C ATOM 4 O ALA A 1 12.173 -4.164 -0.384 1.00 0.00 O ATOM 5 CB ALA A 1 11.128 -3.675 2.833 1.00 0.00 C ATOM 0 H1 ALA A 1 14.123 -3.149 2.221 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.272 -2.765 0.802 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.750 -2.151 2.297 1.00 0.00 H new ATOM 0 HA ALA A 1 12.848 -4.982 2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.444 -4.504 3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.483 -3.279 3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.607 -2.890 2.284 1.00 0.00 H new ATOM 13 N GLN A 2 11.100 -5.775 0.654 1.00 0.00 N ATOM 14 CA GLN A 2 10.618 -6.348 -0.636 1.00 0.00 C ATOM 15 C GLN A 2 9.116 -6.080 -0.813 1.00 0.00 C ATOM 16 O GLN A 2 8.717 -5.009 -1.223 1.00 0.00 O ATOM 17 CB GLN A 2 10.898 -7.849 -0.531 1.00 0.00 C ATOM 18 CG GLN A 2 12.393 -8.103 -0.738 1.00 0.00 C ATOM 19 CD GLN A 2 13.065 -8.331 0.619 1.00 0.00 C ATOM 20 OE1 GLN A 2 12.409 -8.346 1.639 1.00 0.00 O ATOM 21 NE2 GLN A 2 14.356 -8.509 0.669 1.00 0.00 N ATOM 0 H GLN A 2 10.799 -6.275 1.491 1.00 0.00 H new ATOM 0 HA GLN A 2 11.115 -5.903 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 2 10.586 -8.221 0.445 1.00 0.00 H new ATOM 0 HB3 GLN A 2 10.319 -8.391 -1.278 1.00 0.00 H new ATOM 0 HG2 GLN A 2 12.540 -8.972 -1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.851 -7.253 -1.244 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.906 -8.496 -0.190 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.815 -8.661 1.567 1.00 0.00 H new ATOM 30 N GLN A 3 8.282 -7.040 -0.508 1.00 0.00 N ATOM 31 CA GLN A 3 6.811 -6.828 -0.664 1.00 0.00 C ATOM 32 C GLN A 3 6.049 -8.110 -0.304 1.00 0.00 C ATOM 33 O GLN A 3 4.967 -8.066 0.245 1.00 0.00 O ATOM 34 CB GLN A 3 6.610 -6.477 -2.139 1.00 0.00 C ATOM 35 CG GLN A 3 7.338 -7.498 -3.018 1.00 0.00 C ATOM 36 CD GLN A 3 8.152 -6.764 -4.086 1.00 0.00 C ATOM 37 OE1 GLN A 3 9.188 -7.237 -4.507 1.00 0.00 O ATOM 38 NE2 GLN A 3 7.722 -5.621 -4.545 1.00 0.00 N ATOM 0 H GLN A 3 8.554 -7.959 -0.159 1.00 0.00 H new ATOM 0 HA GLN A 3 6.437 -6.043 -0.007 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.547 -6.469 -2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.989 -5.475 -2.339 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.995 -8.117 -2.407 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.618 -8.166 -3.490 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.852 -5.224 -4.191 1.00 0.00 H new ATOM 0 HE22 GLN A 3 8.256 -5.124 -5.258 1.00 0.00 H new ATOM 47 N ARG A 4 6.613 -9.250 -0.608 1.00 0.00 N ATOM 48 CA ARG A 4 5.936 -10.543 -0.284 1.00 0.00 C ATOM 49 C ARG A 4 4.718 -10.775 -1.188 1.00 0.00 C ATOM 50 O ARG A 4 4.051 -11.785 -1.091 1.00 0.00 O ATOM 51 CB ARG A 4 5.509 -10.424 1.181 1.00 0.00 C ATOM 52 CG ARG A 4 6.184 -11.527 1.999 1.00 0.00 C ATOM 53 CD ARG A 4 5.136 -12.544 2.452 1.00 0.00 C ATOM 54 NE ARG A 4 5.918 -13.642 3.084 1.00 0.00 N ATOM 55 CZ ARG A 4 5.666 -14.884 2.776 1.00 0.00 C ATOM 56 NH1 ARG A 4 4.431 -15.296 2.695 1.00 0.00 N ATOM 57 NH2 ARG A 4 6.647 -15.714 2.552 1.00 0.00 N ATOM 0 H ARG A 4 7.518 -9.342 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 4 6.601 -11.392 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.785 -9.445 1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.425 -10.507 1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.950 -12.021 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.685 -11.096 2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.435 -12.101 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.550 -12.910 1.609 1.00 0.00 H new ATOM 0 HE ARG A 4 6.651 -13.423 3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.664 -14.647 2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.232 -16.267 2.454 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.613 -15.392 2.618 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.449 -16.685 2.311 1.00 0.00 H new ATOM 71 N LYS A 5 4.415 -9.853 -2.064 1.00 0.00 N ATOM 72 CA LYS A 5 3.238 -10.035 -2.963 1.00 0.00 C ATOM 73 C LYS A 5 1.953 -9.934 -2.153 1.00 0.00 C ATOM 74 O LYS A 5 1.146 -10.842 -2.109 1.00 0.00 O ATOM 75 CB LYS A 5 3.393 -11.432 -3.574 1.00 0.00 C ATOM 76 CG LYS A 5 3.529 -11.314 -5.093 1.00 0.00 C ATOM 77 CD LYS A 5 4.921 -11.787 -5.515 1.00 0.00 C ATOM 78 CE LYS A 5 5.972 -10.797 -5.010 1.00 0.00 C ATOM 79 NZ LYS A 5 6.904 -11.616 -4.186 1.00 0.00 N ATOM 0 H LYS A 5 4.931 -8.983 -2.195 1.00 0.00 H new ATOM 0 HA LYS A 5 3.190 -9.272 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.270 -11.927 -3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.530 -12.048 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.764 -11.914 -5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.374 -10.281 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.117 -12.780 -5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.975 -11.869 -6.601 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.494 -10.318 -5.838 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.515 -10.003 -4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.734 -11.045 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.419 -11.929 -3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.211 -12.447 -4.731 1.00 0.00 H new ATOM 93 N VAL A 6 1.765 -8.818 -1.519 1.00 0.00 N ATOM 94 CA VAL A 6 0.541 -8.604 -0.701 1.00 0.00 C ATOM 95 C VAL A 6 -0.045 -7.247 -1.045 1.00 0.00 C ATOM 96 O VAL A 6 0.459 -6.539 -1.896 1.00 0.00 O ATOM 97 CB VAL A 6 1.012 -8.617 0.755 1.00 0.00 C ATOM 98 CG1 VAL A 6 -0.179 -8.906 1.671 1.00 0.00 C ATOM 99 CG2 VAL A 6 2.076 -9.702 0.946 1.00 0.00 C ATOM 0 H VAL A 6 2.415 -8.032 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.221 -9.363 -0.880 1.00 0.00 H new ATOM 0 HB VAL A 6 1.440 -7.646 1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.154 -8.916 2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.935 -8.132 1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.606 -9.877 1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.408 -9.707 1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.653 -10.675 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.925 -9.497 0.294 1.00 0.00 H new ATOM 109 N ILE A 7 -1.094 -6.864 -0.392 1.00 0.00 N ATOM 110 CA ILE A 7 -1.681 -5.539 -0.693 1.00 0.00 C ATOM 111 C ILE A 7 -0.852 -4.455 -0.003 1.00 0.00 C ATOM 112 O ILE A 7 -1.265 -3.826 0.949 1.00 0.00 O ATOM 113 CB ILE A 7 -3.111 -5.586 -0.157 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.916 -4.469 -0.813 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.122 -5.400 1.358 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.370 -4.576 -0.377 1.00 0.00 C ATOM 0 H ILE A 7 -1.569 -7.404 0.331 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.684 -5.309 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.550 -6.556 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.510 -3.498 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.843 -4.541 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.149 -5.436 1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.543 -6.196 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.682 -4.435 1.609 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.949 -3.779 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.771 -5.543 -0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.433 -4.483 0.707 1.00 0.00 H new ATOM 128 N ARG A 8 0.333 -4.233 -0.485 1.00 0.00 N ATOM 129 CA ARG A 8 1.194 -3.199 0.143 1.00 0.00 C ATOM 130 C ARG A 8 0.715 -1.818 -0.276 1.00 0.00 C ATOM 131 O ARG A 8 1.441 -1.057 -0.885 1.00 0.00 O ATOM 132 CB ARG A 8 2.604 -3.472 -0.389 1.00 0.00 C ATOM 133 CG ARG A 8 2.656 -3.151 -1.885 1.00 0.00 C ATOM 134 CD ARG A 8 3.553 -4.168 -2.598 1.00 0.00 C ATOM 135 NE ARG A 8 4.017 -3.471 -3.830 1.00 0.00 N ATOM 136 CZ ARG A 8 4.019 -4.100 -4.976 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.575 -5.277 -5.072 1.00 0.00 N ATOM 138 NH2 ARG A 8 3.466 -3.551 -6.021 1.00 0.00 N ATOM 0 H ARG A 8 0.742 -4.719 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 8 1.167 -3.234 1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.331 -2.865 0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.872 -4.515 -0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.652 -3.177 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.040 -2.142 -2.038 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.394 -4.462 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.004 -5.077 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 8 4.333 -2.503 -3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.007 -5.705 -4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.577 -5.769 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.032 -2.631 -5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.467 -4.041 -6.915 1.00 0.00 H new ATOM 152 N CYS A 9 -0.516 -1.500 0.059 1.00 0.00 N ATOM 153 CA CYS A 9 -1.104 -0.170 -0.298 1.00 0.00 C ATOM 154 C CYS A 9 -0.473 0.363 -1.570 1.00 0.00 C ATOM 155 O CYS A 9 0.346 1.256 -1.548 1.00 0.00 O ATOM 156 CB CYS A 9 -0.817 0.748 0.895 1.00 0.00 C ATOM 157 SG CYS A 9 0.920 0.608 1.386 1.00 0.00 S ATOM 0 H CYS A 9 -1.146 -2.117 0.572 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.175 -0.237 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.046 1.781 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.462 0.481 1.732 1.00 0.00 H new ATOM 162 N TRP A 10 -0.855 -0.199 -2.678 1.00 0.00 N ATOM 163 CA TRP A 10 -0.295 0.247 -3.982 1.00 0.00 C ATOM 164 C TRP A 10 -0.102 1.772 -3.992 1.00 0.00 C ATOM 165 O TRP A 10 0.752 2.294 -4.679 1.00 0.00 O ATOM 166 CB TRP A 10 -1.346 -0.189 -5.015 1.00 0.00 C ATOM 167 CG TRP A 10 -2.458 0.812 -5.064 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.338 2.062 -5.551 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.839 0.679 -4.619 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.550 2.710 -5.442 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.509 1.901 -4.874 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.570 -0.366 -4.030 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.850 2.079 -4.555 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -5.924 -0.187 -3.703 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.562 1.034 -3.968 1.00 0.00 C ATOM 0 H TRP A 10 -1.537 -0.955 -2.738 1.00 0.00 H new ATOM 0 HA TRP A 10 0.685 -0.182 -4.190 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.885 -0.282 -5.998 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.740 -1.171 -4.753 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.435 2.489 -5.962 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.716 3.670 -5.745 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.089 -1.311 -3.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.337 3.021 -4.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.477 -0.994 -3.245 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.604 1.164 -3.717 1.00 0.00 H new ATOM 186 N ALA A 11 -0.903 2.488 -3.243 1.00 0.00 N ATOM 187 CA ALA A 11 -0.780 3.976 -3.225 1.00 0.00 C ATOM 188 C ALA A 11 0.490 4.413 -2.485 1.00 0.00 C ATOM 189 O ALA A 11 0.875 5.565 -2.526 1.00 0.00 O ATOM 190 CB ALA A 11 -2.033 4.453 -2.487 1.00 0.00 C ATOM 0 H ALA A 11 -1.635 2.106 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.703 4.397 -4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.027 5.541 -2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.921 4.124 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.045 4.033 -1.481 1.00 0.00 H new ATOM 196 N CYS A 12 1.147 3.509 -1.812 1.00 0.00 N ATOM 197 CA CYS A 12 2.391 3.884 -1.079 1.00 0.00 C ATOM 198 C CYS A 12 3.520 2.903 -1.420 1.00 0.00 C ATOM 199 O CYS A 12 4.462 3.247 -2.104 1.00 0.00 O ATOM 200 CB CYS A 12 2.031 3.796 0.405 1.00 0.00 C ATOM 201 SG CYS A 12 0.434 4.597 0.697 1.00 0.00 S ATOM 0 H CYS A 12 0.878 2.528 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 12 2.741 4.880 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.987 2.752 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.804 4.276 1.005 1.00 0.00 H new ATOM 206 N GLY A 13 3.428 1.683 -0.961 1.00 0.00 N ATOM 207 CA GLY A 13 4.498 0.693 -1.279 1.00 0.00 C ATOM 208 C GLY A 13 4.830 -0.158 -0.047 1.00 0.00 C ATOM 209 O GLY A 13 5.675 -1.029 -0.099 1.00 0.00 O ATOM 0 H GLY A 13 2.664 1.331 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.173 0.049 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.393 1.214 -1.620 1.00 0.00 H new ATOM 213 N LYS A 14 4.183 0.080 1.061 1.00 0.00 N ATOM 214 CA LYS A 14 4.483 -0.726 2.281 1.00 0.00 C ATOM 215 C LYS A 14 3.464 -1.861 2.439 1.00 0.00 C ATOM 216 O LYS A 14 2.313 -1.730 2.074 1.00 0.00 O ATOM 217 CB LYS A 14 4.376 0.261 3.442 1.00 0.00 C ATOM 218 CG LYS A 14 4.463 -0.497 4.767 1.00 0.00 C ATOM 219 CD LYS A 14 5.854 -1.116 4.911 1.00 0.00 C ATOM 220 CE LYS A 14 6.690 -0.279 5.881 1.00 0.00 C ATOM 221 NZ LYS A 14 6.819 -1.122 7.103 1.00 0.00 N ATOM 0 H LYS A 14 3.463 0.794 1.175 1.00 0.00 H new ATOM 0 HA LYS A 14 5.466 -1.195 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.176 0.999 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.434 0.806 3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.267 0.180 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.701 -1.276 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.772 -2.140 5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.345 -1.163 3.939 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.667 -0.043 5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.203 0.670 6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.381 -0.615 7.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.874 -1.324 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.293 -2.015 6.860 1.00 0.00 H new ATOM 235 N GLU A 15 3.882 -2.978 2.977 1.00 0.00 N ATOM 236 CA GLU A 15 2.942 -4.124 3.157 1.00 0.00 C ATOM 237 C GLU A 15 2.189 -4.001 4.482 1.00 0.00 C ATOM 238 O GLU A 15 2.776 -3.764 5.519 1.00 0.00 O ATOM 239 CB GLU A 15 3.833 -5.367 3.164 1.00 0.00 C ATOM 240 CG GLU A 15 2.959 -6.619 3.060 1.00 0.00 C ATOM 241 CD GLU A 15 3.562 -7.737 3.911 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.564 -8.297 3.497 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.010 -8.017 4.963 1.00 0.00 O ATOM 0 H GLU A 15 4.835 -3.146 3.300 1.00 0.00 H new ATOM 0 HA GLU A 15 2.188 -4.161 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.535 -5.330 2.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.425 -5.398 4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.947 -6.397 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.886 -6.939 2.020 1.00 0.00 H new ATOM 250 N GLY A 16 0.892 -4.168 4.462 1.00 0.00 N ATOM 251 CA GLY A 16 0.117 -4.066 5.731 1.00 0.00 C ATOM 252 C GLY A 16 -1.228 -3.381 5.482 1.00 0.00 C ATOM 253 O GLY A 16 -2.262 -3.856 5.909 1.00 0.00 O ATOM 0 H GLY A 16 0.341 -4.369 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.046 -5.061 6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.688 -3.502 6.469 1.00 0.00 H new ATOM 257 N HIS A 17 -1.230 -2.262 4.808 1.00 0.00 N ATOM 258 CA HIS A 17 -2.519 -1.555 4.557 1.00 0.00 C ATOM 259 C HIS A 17 -2.757 -1.356 3.059 1.00 0.00 C ATOM 260 O HIS A 17 -1.893 -1.604 2.242 1.00 0.00 O ATOM 261 CB HIS A 17 -2.371 -0.201 5.249 1.00 0.00 C ATOM 262 CG HIS A 17 -1.168 0.514 4.700 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.118 0.216 5.117 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.036 1.520 3.772 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.961 1.026 4.452 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.309 1.841 3.618 1.00 0.00 N ATOM 0 H HIS A 17 -0.401 -1.810 4.423 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.367 -2.126 4.934 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.267 0.399 5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.265 -0.340 6.325 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.379 -0.491 5.805 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.852 1.990 3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.034 1.019 4.577 1.00 0.00 H new ATOM 274 N SER A 18 -3.926 -0.901 2.702 1.00 0.00 N ATOM 275 CA SER A 18 -4.233 -0.670 1.263 1.00 0.00 C ATOM 276 C SER A 18 -4.355 0.832 0.992 1.00 0.00 C ATOM 277 O SER A 18 -4.556 1.620 1.896 1.00 0.00 O ATOM 278 CB SER A 18 -5.573 -1.368 1.027 1.00 0.00 C ATOM 279 OG SER A 18 -6.565 -0.764 1.847 1.00 0.00 O ATOM 0 H SER A 18 -4.684 -0.679 3.347 1.00 0.00 H new ATOM 0 HA SER A 18 -3.454 -1.054 0.604 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.856 -1.292 -0.023 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.489 -2.430 1.259 1.00 0.00 H new ATOM 0 HG SER A 18 -7.426 -1.207 1.698 1.00 0.00 H new ATOM 285 N ALA A 19 -4.231 1.235 -0.239 1.00 0.00 N ATOM 286 CA ALA A 19 -4.339 2.687 -0.564 1.00 0.00 C ATOM 287 C ALA A 19 -5.554 3.303 0.129 1.00 0.00 C ATOM 288 O ALA A 19 -5.468 4.355 0.730 1.00 0.00 O ATOM 289 CB ALA A 19 -4.517 2.735 -2.076 1.00 0.00 C ATOM 0 H ALA A 19 -4.059 0.623 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.466 3.247 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.605 3.772 -2.399 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.654 2.276 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.420 2.191 -2.354 1.00 0.00 H new ATOM 295 N ARG A 20 -6.689 2.660 0.038 1.00 0.00 N ATOM 296 CA ARG A 20 -7.917 3.208 0.683 1.00 0.00 C ATOM 297 C ARG A 20 -7.581 3.811 2.048 1.00 0.00 C ATOM 298 O ARG A 20 -7.969 4.918 2.362 1.00 0.00 O ATOM 299 CB ARG A 20 -8.852 2.010 0.848 1.00 0.00 C ATOM 300 CG ARG A 20 -10.025 2.401 1.749 1.00 0.00 C ATOM 301 CD ARG A 20 -10.968 1.207 1.909 1.00 0.00 C ATOM 302 NE ARG A 20 -12.276 1.683 1.380 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.383 1.373 1.999 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.789 2.094 3.008 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.082 0.344 1.609 1.00 0.00 N ATOM 0 H ARG A 20 -6.818 1.777 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.369 4.001 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.219 1.685 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.311 1.169 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.657 2.720 2.724 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.562 3.246 1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.608 0.341 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.050 0.904 2.953 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.307 2.251 0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.242 2.899 3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.654 1.853 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.764 -0.219 0.820 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.947 0.102 2.093 1.00 0.00 H new ATOM 319 N GLN A 21 -6.861 3.090 2.861 1.00 0.00 N ATOM 320 CA GLN A 21 -6.500 3.625 4.204 1.00 0.00 C ATOM 321 C GLN A 21 -5.064 4.154 4.193 1.00 0.00 C ATOM 322 O GLN A 21 -4.637 4.826 5.111 1.00 0.00 O ATOM 323 CB GLN A 21 -6.630 2.436 5.158 1.00 0.00 C ATOM 324 CG GLN A 21 -7.574 2.806 6.306 1.00 0.00 C ATOM 325 CD GLN A 21 -7.549 1.702 7.366 1.00 0.00 C ATOM 326 OE1 GLN A 21 -6.638 1.634 8.166 1.00 0.00 O ATOM 327 NE2 GLN A 21 -8.521 0.831 7.405 1.00 0.00 N ATOM 0 H GLN A 21 -6.507 2.156 2.655 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.141 4.454 4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.013 1.567 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.651 2.162 5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.271 3.755 6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.588 2.939 5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.286 0.890 6.732 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.516 0.092 8.108 1.00 0.00 H new ATOM 336 N CYS A 22 -4.312 3.866 3.162 1.00 0.00 N ATOM 337 CA CYS A 22 -2.911 4.367 3.114 1.00 0.00 C ATOM 338 C CYS A 22 -2.901 5.889 3.274 1.00 0.00 C ATOM 339 O CYS A 22 -3.236 6.623 2.366 1.00 0.00 O ATOM 340 CB CYS A 22 -2.391 3.964 1.737 1.00 0.00 C ATOM 341 SG CYS A 22 -0.629 4.360 1.620 1.00 0.00 S ATOM 0 H CYS A 22 -4.606 3.310 2.359 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.292 3.956 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.547 2.897 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.945 4.489 0.959 1.00 0.00 H new ATOM 346 N ARG A 23 -2.518 6.370 4.425 1.00 0.00 N ATOM 347 CA ARG A 23 -2.486 7.844 4.646 1.00 0.00 C ATOM 348 C ARG A 23 -1.185 8.436 4.097 1.00 0.00 C ATOM 349 O ARG A 23 -0.826 9.557 4.396 1.00 0.00 O ATOM 350 CB ARG A 23 -2.562 8.015 6.165 1.00 0.00 C ATOM 351 CG ARG A 23 -3.957 8.510 6.555 1.00 0.00 C ATOM 352 CD ARG A 23 -3.987 10.040 6.509 1.00 0.00 C ATOM 353 NE ARG A 23 -4.538 10.373 5.166 1.00 0.00 N ATOM 354 CZ ARG A 23 -5.805 10.662 5.035 1.00 0.00 C ATOM 355 NH1 ARG A 23 -6.337 11.607 5.762 1.00 0.00 N ATOM 356 NH2 ARG A 23 -6.537 10.009 4.175 1.00 0.00 N ATOM 0 H ARG A 23 -2.226 5.806 5.223 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.302 8.358 4.137 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.350 7.067 6.659 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.806 8.725 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.703 8.100 5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.212 8.161 7.555 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.612 10.447 7.304 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.989 10.459 6.642 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.927 10.375 4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.763 12.119 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.326 11.833 5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.120 9.273 3.605 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.526 10.234 4.072 1.00 0.00 H new ATOM 370 N ALA A 24 -0.474 7.688 3.295 1.00 0.00 N ATOM 371 CA ALA A 24 0.804 8.200 2.726 1.00 0.00 C ATOM 372 C ALA A 24 0.732 8.240 1.198 1.00 0.00 C ATOM 373 O ALA A 24 1.620 7.764 0.520 1.00 0.00 O ATOM 374 CB ALA A 24 1.841 7.188 3.169 1.00 0.00 C ATOM 0 H ALA A 24 -0.726 6.742 3.010 1.00 0.00 H new ATOM 0 HA ALA A 24 1.031 9.213 3.059 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.821 7.483 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.866 7.146 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.583 6.206 2.774 1.00 0.00 H new ATOM 380 N PRO A 25 -0.328 8.809 0.717 1.00 0.00 N ATOM 381 CA PRO A 25 -0.548 8.929 -0.748 1.00 0.00 C ATOM 382 C PRO A 25 0.457 9.907 -1.369 1.00 0.00 C ATOM 383 O PRO A 25 0.082 10.867 -2.012 1.00 0.00 O ATOM 384 CB PRO A 25 -1.969 9.475 -0.843 1.00 0.00 C ATOM 385 CG PRO A 25 -2.193 10.166 0.463 1.00 0.00 C ATOM 386 CD PRO A 25 -1.422 9.397 1.488 1.00 0.00 C ATOM 0 HA PRO A 25 -0.416 7.988 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.074 10.165 -1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.692 8.674 -0.997 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.853 11.201 0.418 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.254 10.189 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -1.051 10.045 2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.036 8.632 1.962 1.00 0.00 H new ATOM 394 N ARG A 26 1.727 9.666 -1.179 1.00 0.00 N ATOM 395 CA ARG A 26 2.772 10.569 -1.753 1.00 0.00 C ATOM 396 C ARG A 26 2.349 12.039 -1.641 1.00 0.00 C ATOM 397 O ARG A 26 1.433 12.381 -0.920 1.00 0.00 O ATOM 398 CB ARG A 26 2.903 10.152 -3.221 1.00 0.00 C ATOM 399 CG ARG A 26 1.663 10.593 -4.006 1.00 0.00 C ATOM 400 CD ARG A 26 1.998 10.643 -5.499 1.00 0.00 C ATOM 401 NE ARG A 26 0.974 9.780 -6.152 1.00 0.00 N ATOM 402 CZ ARG A 26 1.309 8.607 -6.615 1.00 0.00 C ATOM 403 NH1 ARG A 26 1.244 7.558 -5.842 1.00 0.00 N ATOM 404 NH2 ARG A 26 1.706 8.482 -7.853 1.00 0.00 N ATOM 0 H ARG A 26 2.090 8.876 -0.646 1.00 0.00 H new ATOM 0 HA ARG A 26 3.718 10.481 -1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.797 10.600 -3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.022 9.071 -3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.841 9.899 -3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.332 11.573 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.955 11.664 -5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.006 10.274 -5.690 1.00 0.00 H new ATOM 0 HE ARG A 26 0.011 10.106 -6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.931 7.655 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.506 6.641 -6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.754 9.302 -8.458 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.968 7.565 -8.214 1.00 0.00 H new ATOM 418 N ARG A 27 3.022 12.907 -2.349 1.00 0.00 N ATOM 419 CA ARG A 27 2.679 14.358 -2.297 1.00 0.00 C ATOM 420 C ARG A 27 2.306 14.780 -0.872 1.00 0.00 C ATOM 421 O ARG A 27 1.543 15.705 -0.670 1.00 0.00 O ATOM 422 CB ARG A 27 1.478 14.515 -3.231 1.00 0.00 C ATOM 423 CG ARG A 27 1.967 14.597 -4.679 1.00 0.00 C ATOM 424 CD ARG A 27 1.149 15.646 -5.435 1.00 0.00 C ATOM 425 NE ARG A 27 1.991 16.874 -5.418 1.00 0.00 N ATOM 426 CZ ARG A 27 2.142 17.577 -6.508 1.00 0.00 C ATOM 427 NH1 ARG A 27 1.190 18.378 -6.905 1.00 0.00 N ATOM 428 NH2 ARG A 27 3.244 17.479 -7.199 1.00 0.00 N ATOM 0 H ARG A 27 3.800 12.671 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 27 3.520 14.984 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.798 13.671 -3.112 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.918 15.414 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.025 14.859 -4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.868 13.625 -5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.940 15.324 -6.455 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.187 15.820 -4.953 1.00 0.00 H new ATOM 0 HE ARG A 27 2.450 17.166 -4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.329 18.454 -6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.308 18.927 -7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.987 16.853 -6.888 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.363 18.028 -8.051 1.00 0.00 H new ATOM 442 N GLN A 28 2.836 14.115 0.120 1.00 0.00 N ATOM 443 CA GLN A 28 2.503 14.492 1.525 1.00 0.00 C ATOM 444 C GLN A 28 3.771 14.919 2.275 1.00 0.00 C ATOM 445 O GLN A 28 3.716 15.676 3.225 1.00 0.00 O ATOM 446 CB GLN A 28 1.877 13.229 2.140 1.00 0.00 C ATOM 447 CG GLN A 28 2.955 12.342 2.774 1.00 0.00 C ATOM 448 CD GLN A 28 3.877 11.790 1.684 1.00 0.00 C ATOM 449 OE1 GLN A 28 3.435 11.481 0.598 1.00 0.00 O ATOM 450 NE2 GLN A 28 5.150 11.647 1.932 1.00 0.00 N ATOM 0 H GLN A 28 3.481 13.332 0.020 1.00 0.00 H new ATOM 0 HA GLN A 28 1.819 15.339 1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.142 13.512 2.894 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.345 12.669 1.371 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.534 12.917 3.496 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.489 11.521 3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.524 11.906 2.845 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.771 11.276 1.213 1.00 0.00 H new ATOM 459 N GLY A 29 4.909 14.441 1.856 1.00 0.00 N ATOM 460 CA GLY A 29 6.174 14.821 2.546 1.00 0.00 C ATOM 461 C GLY A 29 6.678 16.157 1.996 1.00 0.00 C ATOM 462 O GLY A 29 7.834 16.220 1.613 1.00 0.00 O ATOM 463 OXT GLY A 29 5.898 17.095 1.968 1.00 0.00 O ATOM 0 H GLY A 29 5.018 13.804 1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.005 14.899 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.928 14.048 2.397 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 1.027 2.815 2.025 1.00 0.00 ZN