USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 Set 1.1: A 1 GLY N :NH3+ 161:sc= 0.0875 (180deg=0) USER MOD Set 1.2: A 3 ASN :FLIP amide:sc= -0.926 F(o=-2.1,f=-0.84) USER MOD Single : A 10 SER OG : rot 180:sc= -2.08 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 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HE2:sc= -7.82! C(o=-7.8!,f=-8.5!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.611 -4.748 -2.409 1.00 0.00 N ATOM 2 CA GLY A 1 -6.880 -6.094 -1.833 1.00 0.00 C ATOM 3 C GLY A 1 -5.556 -6.828 -1.610 1.00 0.00 C ATOM 4 O GLY A 1 -5.231 -7.218 -0.507 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.477 -4.381 -2.854 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.310 -4.101 -1.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.859 -4.820 -3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.417 -5.997 -0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.518 -6.668 -2.505 1.00 0.00 H new ATOM 10 N ARG A 2 -4.787 -7.020 -2.650 1.00 0.00 N ATOM 11 CA ARG A 2 -3.484 -7.732 -2.495 1.00 0.00 C ATOM 12 C ARG A 2 -2.380 -7.000 -3.271 1.00 0.00 C ATOM 13 O ARG A 2 -1.806 -7.535 -4.198 1.00 0.00 O ATOM 14 CB ARG A 2 -3.722 -9.123 -3.091 1.00 0.00 C ATOM 15 CG ARG A 2 -4.999 -9.728 -2.500 1.00 0.00 C ATOM 16 CD ARG A 2 -4.727 -10.200 -1.070 1.00 0.00 C ATOM 17 NE ARG A 2 -5.929 -10.996 -0.695 1.00 0.00 N ATOM 18 CZ ARG A 2 -5.808 -12.040 0.082 1.00 0.00 C ATOM 19 NH1 ARG A 2 -5.209 -13.113 -0.354 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.282 -12.008 1.297 1.00 0.00 N ATOM 0 H ARG A 2 -5.005 -6.715 -3.599 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.162 -7.780 -1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.809 -9.054 -4.175 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.870 -9.770 -2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.800 -8.989 -2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.335 -10.565 -3.113 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.821 -10.804 -1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.586 -9.356 -0.395 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.848 -10.726 -1.045 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.834 -13.138 -1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.115 -13.927 0.253 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.747 -11.168 1.641 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.187 -12.823 1.903 1.00 0.00 H new ATOM 34 N ASN A 3 -2.076 -5.781 -2.904 1.00 0.00 N ATOM 35 CA ASN A 3 -1.006 -5.028 -3.633 1.00 0.00 C ATOM 36 C ASN A 3 -0.261 -4.105 -2.678 1.00 0.00 C ATOM 37 O ASN A 3 -0.565 -2.933 -2.575 1.00 0.00 O ATOM 38 CB ASN A 3 -1.719 -4.187 -4.696 1.00 0.00 C ATOM 39 CG ASN A 3 -2.998 -4.885 -5.167 1.00 0.00 C ATOM 40 OD1 ASN A 3 -4.092 -4.753 -4.469 1.00 0.00 O flip ATOM 41 ND2 ASN A 3 -3.000 -5.557 -6.178 1.00 0.00 N flip ATOM 0 H ASN A 3 -2.518 -5.276 -2.136 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.281 -5.713 -4.073 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.963 -3.206 -4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.054 -4.023 -5.544 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.144 -5.660 -6.724 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.857 -6.019 -6.482 1.00 0.00 H new ATOM 48 N ASP A 4 0.718 -4.608 -1.987 1.00 0.00 N ATOM 49 CA ASP A 4 1.469 -3.731 -1.057 1.00 0.00 C ATOM 50 C ASP A 4 2.920 -3.606 -1.502 1.00 0.00 C ATOM 51 O ASP A 4 3.818 -4.113 -0.860 1.00 0.00 O ATOM 52 CB ASP A 4 1.368 -4.410 0.302 1.00 0.00 C ATOM 53 CG ASP A 4 -0.050 -4.243 0.835 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.921 -3.899 0.054 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.240 -4.455 2.014 1.00 0.00 O ATOM 0 H ASP A 4 1.028 -5.579 -2.025 1.00 0.00 H new ATOM 0 HA ASP A 4 1.066 -2.718 -1.028 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.615 -5.468 0.214 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.085 -3.972 0.996 1.00 0.00 H new ATOM 60 N PRO A 5 3.098 -2.914 -2.592 1.00 0.00 N ATOM 61 CA PRO A 5 4.456 -2.686 -3.147 1.00 0.00 C ATOM 62 C PRO A 5 5.327 -1.928 -2.140 1.00 0.00 C ATOM 63 O PRO A 5 5.707 -2.481 -1.128 1.00 0.00 O ATOM 64 CB PRO A 5 4.179 -1.871 -4.412 1.00 0.00 C ATOM 65 CG PRO A 5 2.856 -1.233 -4.152 1.00 0.00 C ATOM 66 CD PRO A 5 2.066 -2.273 -3.413 1.00 0.00 C ATOM 0 HA PRO A 5 5.008 -3.601 -3.361 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.955 -1.125 -4.583 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.148 -2.507 -5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.965 -0.324 -3.560 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.364 -0.950 -5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.277 -1.830 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.587 -2.979 -4.091 1.00 0.00 H new ATOM 74 N CYS A 6 5.643 -0.676 -2.399 1.00 0.00 N ATOM 75 CA CYS A 6 6.493 0.105 -1.453 1.00 0.00 C ATOM 76 C CYS A 6 7.532 -0.839 -0.802 1.00 0.00 C ATOM 77 O CYS A 6 7.919 -1.808 -1.425 1.00 0.00 O ATOM 78 CB CYS A 6 5.481 0.716 -0.477 1.00 0.00 C ATOM 79 SG CYS A 6 4.783 -0.557 0.593 1.00 0.00 S ATOM 0 H CYS A 6 5.344 -0.165 -3.230 1.00 0.00 H new ATOM 0 HA CYS A 6 7.092 0.894 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.968 1.481 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.683 1.209 -1.033 1.00 0.00 H new ATOM 84 N PRO A 7 7.969 -0.566 0.405 1.00 0.00 N ATOM 85 CA PRO A 7 8.952 -1.436 1.047 1.00 0.00 C ATOM 86 C PRO A 7 8.207 -2.433 1.911 1.00 0.00 C ATOM 87 O PRO A 7 8.731 -2.956 2.874 1.00 0.00 O ATOM 88 CB PRO A 7 9.754 -0.477 1.905 1.00 0.00 C ATOM 89 CG PRO A 7 8.834 0.666 2.182 1.00 0.00 C ATOM 90 CD PRO A 7 7.621 0.523 1.294 1.00 0.00 C ATOM 0 HA PRO A 7 9.581 -2.000 0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.079 -0.954 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.652 -0.142 1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.538 0.670 3.231 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.337 1.614 1.989 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.726 0.296 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.419 1.441 0.742 1.00 0.00 H new ATOM 98 N CYS A 8 6.972 -2.685 1.584 1.00 0.00 N ATOM 99 CA CYS A 8 6.194 -3.631 2.407 1.00 0.00 C ATOM 100 C CYS A 8 6.078 -4.985 1.702 1.00 0.00 C ATOM 101 O CYS A 8 6.330 -6.022 2.280 1.00 0.00 O ATOM 102 CB CYS A 8 4.812 -3.003 2.587 1.00 0.00 C ATOM 103 SG CYS A 8 4.957 -1.498 3.582 1.00 0.00 S ATOM 0 H CYS A 8 6.477 -2.279 0.790 1.00 0.00 H new ATOM 0 HA CYS A 8 6.677 -3.810 3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.378 -2.769 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.140 -3.710 3.074 1.00 0.00 H new ATOM 108 N GLY A 9 5.691 -4.980 0.451 1.00 0.00 N ATOM 109 CA GLY A 9 5.554 -6.266 -0.293 1.00 0.00 C ATOM 110 C GLY A 9 4.568 -7.174 0.443 1.00 0.00 C ATOM 111 O GLY A 9 4.954 -7.975 1.271 1.00 0.00 O ATOM 0 H GLY A 9 5.465 -4.142 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.204 -6.077 -1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.524 -6.756 -0.377 1.00 0.00 H new ATOM 115 N SER A 10 3.299 -7.047 0.168 1.00 0.00 N ATOM 116 CA SER A 10 2.309 -7.888 0.871 1.00 0.00 C ATOM 117 C SER A 10 0.894 -7.638 0.325 1.00 0.00 C ATOM 118 O SER A 10 0.642 -7.745 -0.858 1.00 0.00 O ATOM 119 CB SER A 10 2.423 -7.415 2.307 1.00 0.00 C ATOM 120 OG SER A 10 2.108 -6.030 2.371 1.00 0.00 O ATOM 0 H SER A 10 2.912 -6.395 -0.514 1.00 0.00 H new ATOM 0 HA SER A 10 2.488 -8.957 0.752 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.746 -7.984 2.944 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.432 -7.588 2.680 1.00 0.00 H new ATOM 0 HG SER A 10 2.179 -5.721 3.298 1.00 0.00 H new ATOM 126 N GLY A 11 -0.027 -7.293 1.188 1.00 0.00 N ATOM 127 CA GLY A 11 -1.421 -7.024 0.745 1.00 0.00 C ATOM 128 C GLY A 11 -2.101 -6.122 1.775 1.00 0.00 C ATOM 129 O GLY A 11 -2.014 -6.355 2.964 1.00 0.00 O ATOM 0 H GLY A 11 0.133 -7.186 2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.420 -6.545 -0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.971 -7.959 0.641 1.00 0.00 H new ATOM 133 N LYS A 12 -2.769 -5.090 1.325 1.00 0.00 N ATOM 134 CA LYS A 12 -3.467 -4.143 2.258 1.00 0.00 C ATOM 135 C LYS A 12 -2.482 -3.165 2.903 1.00 0.00 C ATOM 136 O LYS A 12 -2.495 -1.986 2.612 1.00 0.00 O ATOM 137 CB LYS A 12 -4.147 -5.007 3.332 1.00 0.00 C ATOM 138 CG LYS A 12 -4.806 -6.229 2.685 1.00 0.00 C ATOM 139 CD LYS A 12 -5.929 -6.735 3.591 1.00 0.00 C ATOM 140 CE LYS A 12 -5.339 -7.620 4.690 1.00 0.00 C ATOM 141 NZ LYS A 12 -5.923 -7.100 5.959 1.00 0.00 N ATOM 0 H LYS A 12 -2.864 -4.857 0.336 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.193 -3.539 1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.412 -5.329 4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.896 -4.419 3.863 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.204 -5.966 1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.067 -7.015 2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.461 -5.893 4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.656 -7.299 3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.599 -8.667 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.251 -7.561 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.565 -7.658 6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.653 -6.103 6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.960 -7.176 5.921 1.00 0.00 H new ATOM 155 N LYS A 13 -1.659 -3.651 3.786 1.00 0.00 N ATOM 156 CA LYS A 13 -0.666 -2.785 4.505 1.00 0.00 C ATOM 157 C LYS A 13 -0.427 -1.457 3.799 1.00 0.00 C ATOM 158 O LYS A 13 -0.653 -0.400 4.347 1.00 0.00 O ATOM 159 CB LYS A 13 0.624 -3.610 4.570 1.00 0.00 C ATOM 160 CG LYS A 13 1.762 -2.744 5.110 1.00 0.00 C ATOM 161 CD LYS A 13 1.757 -2.777 6.638 1.00 0.00 C ATOM 162 CE LYS A 13 2.841 -1.837 7.169 1.00 0.00 C ATOM 163 NZ LYS A 13 2.151 -0.982 8.175 1.00 0.00 N ATOM 0 H LYS A 13 -1.627 -4.635 4.051 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.037 -2.518 5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.479 -4.479 5.212 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.878 -3.985 3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.718 -3.107 4.732 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.649 -1.718 4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.780 -2.475 7.016 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.935 -3.793 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.661 -2.395 7.621 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.269 -1.236 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.831 -0.310 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.380 -0.457 7.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.759 -1.581 8.930 1.00 0.00 H new ATOM 177 N TYR A 14 0.032 -1.510 2.604 1.00 0.00 N ATOM 178 CA TYR A 14 0.304 -0.257 1.849 1.00 0.00 C ATOM 179 C TYR A 14 -0.806 0.769 2.043 1.00 0.00 C ATOM 180 O TYR A 14 -0.582 1.838 2.569 1.00 0.00 O ATOM 181 CB TYR A 14 0.354 -0.692 0.402 1.00 0.00 C ATOM 182 CG TYR A 14 0.856 0.457 -0.444 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.116 1.647 -0.541 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.074 0.339 -1.121 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.597 2.708 -1.316 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.553 1.400 -1.895 1.00 0.00 C ATOM 187 CZ TYR A 14 1.816 2.586 -1.991 1.00 0.00 C ATOM 188 OH TYR A 14 2.288 3.634 -2.756 1.00 0.00 O ATOM 0 H TYR A 14 0.238 -2.372 2.099 1.00 0.00 H new ATOM 0 HA TYR A 14 1.224 0.221 2.187 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.011 -1.555 0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.637 -1.000 0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.824 1.743 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.646 -0.574 -1.046 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.027 3.622 -1.393 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.492 1.304 -2.419 1.00 0.00 H new ATOM 0 HH TYR A 14 3.148 3.386 -3.156 1.00 0.00 H new ATOM 198 N LYS A 15 -1.998 0.470 1.616 1.00 0.00 N ATOM 199 CA LYS A 15 -3.094 1.455 1.776 1.00 0.00 C ATOM 200 C LYS A 15 -3.046 2.011 3.196 1.00 0.00 C ATOM 201 O LYS A 15 -3.289 3.178 3.429 1.00 0.00 O ATOM 202 CB LYS A 15 -4.385 0.676 1.513 1.00 0.00 C ATOM 203 CG LYS A 15 -4.737 -0.184 2.725 1.00 0.00 C ATOM 204 CD LYS A 15 -5.658 -1.325 2.292 1.00 0.00 C ATOM 205 CE LYS A 15 -6.974 -0.746 1.772 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.174 -1.381 0.441 1.00 0.00 N ATOM 0 H LYS A 15 -2.258 -0.408 1.166 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.018 2.302 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.199 1.368 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.265 0.045 0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.829 -0.586 3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.227 0.424 3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.178 -1.920 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.848 -1.992 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.799 -0.974 2.446 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.922 0.339 1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.059 -1.033 0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.376 -1.141 -0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.227 -2.414 0.553 1.00 0.00 H new ATOM 220 N GLN A 16 -2.693 1.183 4.139 1.00 0.00 N ATOM 221 CA GLN A 16 -2.592 1.653 5.550 1.00 0.00 C ATOM 222 C GLN A 16 -1.220 2.298 5.768 1.00 0.00 C ATOM 223 O GLN A 16 -1.033 3.120 6.644 1.00 0.00 O ATOM 224 CB GLN A 16 -2.733 0.386 6.405 1.00 0.00 C ATOM 225 CG GLN A 16 -3.747 -0.570 5.762 1.00 0.00 C ATOM 226 CD GLN A 16 -4.509 -1.323 6.852 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.456 -0.811 7.413 1.00 0.00 O ATOM 228 NE2 GLN A 16 -4.133 -2.530 7.177 1.00 0.00 N ATOM 0 H GLN A 16 -2.469 0.198 3.994 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.350 2.394 5.805 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.766 -0.107 6.501 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.057 0.651 7.411 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.444 -0.010 5.138 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.233 -1.276 5.110 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.337 -2.961 6.706 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.635 -3.043 7.902 1.00 0.00 H new ATOM 237 N CYS A 17 -0.259 1.924 4.965 1.00 0.00 N ATOM 238 CA CYS A 17 1.112 2.498 5.099 1.00 0.00 C ATOM 239 C CYS A 17 1.301 3.646 4.103 1.00 0.00 C ATOM 240 O CYS A 17 1.433 4.794 4.479 1.00 0.00 O ATOM 241 CB CYS A 17 2.058 1.336 4.768 1.00 0.00 C ATOM 242 SG CYS A 17 3.726 1.970 4.460 1.00 0.00 S ATOM 0 H CYS A 17 -0.366 1.240 4.216 1.00 0.00 H new ATOM 0 HA CYS A 17 1.298 2.906 6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.077 0.624 5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.696 0.799 3.891 1.00 0.00 H new ATOM 247 N HIS A 18 1.316 3.343 2.834 1.00 0.00 N ATOM 248 CA HIS A 18 1.497 4.412 1.814 1.00 0.00 C ATOM 249 C HIS A 18 0.152 4.846 1.237 1.00 0.00 C ATOM 250 O HIS A 18 0.094 5.640 0.321 1.00 0.00 O ATOM 251 CB HIS A 18 2.355 3.781 0.723 1.00 0.00 C ATOM 252 CG HIS A 18 3.779 3.758 1.181 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.406 2.589 1.565 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.707 4.757 1.340 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.658 2.906 1.935 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.894 4.215 1.818 1.00 0.00 N ATOM 0 H HIS A 18 1.211 2.400 2.460 1.00 0.00 H new ATOM 0 HA HIS A 18 1.959 5.302 2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.011 2.769 0.510 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.266 4.349 -0.203 1.00 0.00 H new ATOM 0 HD1 HIS A 18 3.994 1.656 1.567 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.540 5.803 1.127 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.386 2.189 2.285 1.00 0.00 H new ATOM 264 N GLY A 19 -0.933 4.342 1.759 1.00 0.00 N ATOM 265 CA GLY A 19 -2.252 4.752 1.219 1.00 0.00 C ATOM 266 C GLY A 19 -2.613 6.126 1.785 1.00 0.00 C ATOM 267 O GLY A 19 -3.191 6.955 1.110 1.00 0.00 O ATOM 0 H GLY A 19 -0.960 3.672 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.218 4.790 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.014 4.021 1.489 1.00 0.00 H new ATOM 271 N ARG A 20 -2.271 6.374 3.021 1.00 0.00 N ATOM 272 CA ARG A 20 -2.586 7.696 3.638 1.00 0.00 C ATOM 273 C ARG A 20 -1.817 8.815 2.929 1.00 0.00 C ATOM 274 O ARG A 20 -2.256 9.345 1.929 1.00 0.00 O ATOM 275 CB ARG A 20 -2.142 7.569 5.097 1.00 0.00 C ATOM 276 CG ARG A 20 -2.084 8.961 5.733 1.00 0.00 C ATOM 277 CD ARG A 20 -2.869 8.963 7.046 1.00 0.00 C ATOM 278 NE ARG A 20 -2.257 10.058 7.849 1.00 0.00 N ATOM 279 CZ ARG A 20 -2.128 9.928 9.141 1.00 0.00 C ATOM 280 NH1 ARG A 20 -1.662 8.817 9.642 1.00 0.00 N ATOM 281 NH2 ARG A 20 -2.461 10.913 9.930 1.00 0.00 N ATOM 0 H ARG A 20 -1.786 5.717 3.632 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.644 7.947 3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.837 6.935 5.647 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.164 7.091 5.151 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.048 9.244 5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.499 9.701 5.049 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.930 9.144 6.873 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.788 8.004 7.557 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.938 10.911 7.388 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.398 8.050 9.024 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.561 8.716 10.652 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.821 11.782 9.536 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.361 10.813 10.940 1.00 0.00 H new ATOM 295 N LEU A 21 -0.674 9.177 3.439 1.00 0.00 N ATOM 296 CA LEU A 21 0.121 10.261 2.795 1.00 0.00 C ATOM 297 C LEU A 21 1.592 10.156 3.200 1.00 0.00 C ATOM 298 O LEU A 21 2.189 11.108 3.663 1.00 0.00 O ATOM 299 CB LEU A 21 -0.485 11.564 3.314 1.00 0.00 C ATOM 300 CG LEU A 21 -0.457 12.612 2.201 1.00 0.00 C ATOM 301 CD1 LEU A 21 0.933 12.645 1.563 1.00 0.00 C ATOM 302 CD2 LEU A 21 -1.492 12.245 1.136 1.00 0.00 C ATOM 0 H LEU A 21 -0.255 8.769 4.275 1.00 0.00 H new ATOM 0 HA LEU A 21 0.088 10.201 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.510 11.396 3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.075 11.920 4.179 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.689 13.592 2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.952 13.392 0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.675 12.900 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.164 11.666 1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.475 12.990 0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.255 11.265 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.484 12.218 1.587 1.00 0.00 H new ATOM 314 N GLN A 22 2.178 9.006 3.029 1.00 0.00 N ATOM 315 CA GLN A 22 3.612 8.834 3.403 1.00 0.00 C ATOM 316 C GLN A 22 3.871 9.422 4.793 1.00 0.00 C ATOM 317 O GLN A 22 5.027 9.634 5.120 1.00 0.00 O ATOM 318 CB GLN A 22 4.400 9.604 2.340 1.00 0.00 C ATOM 319 CG GLN A 22 4.999 8.617 1.335 1.00 0.00 C ATOM 320 CD GLN A 22 6.525 8.704 1.381 1.00 0.00 C ATOM 321 OE1 GLN A 22 7.089 9.773 1.248 1.00 0.00 O ATOM 322 NE2 GLN A 22 7.223 7.617 1.564 1.00 0.00 N ATOM 323 OXT GLN A 22 2.908 9.648 5.507 1.00 0.00 O ATOM 0 H GLN A 22 1.727 8.175 2.646 1.00 0.00 H new ATOM 0 HA GLN A 22 3.903 7.784 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.746 10.310 1.827 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.192 10.187 2.810 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.675 7.603 1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.642 8.843 0.330 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.750 6.720 1.676 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.241 7.664 1.595 1.00 0.00 H new TER 332 GLN A 22 HETATM 333 ZN ZN A 23B 4.358 0.529 2.650 1.00 0.00 ZN