USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 hydrogens (7 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 20 DPR H : A 20 DPR N : A 19 ASP C :(H bumps) USER MOD Single : A 1 ASN : amide:sc=-0.00272 X(o=-0.0027,f=-0.0027) USER MOD Single : A 1 ASN N :NH3+ 138:sc=-0.00728 (180deg=-0.127) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= 0.582 (180deg=0.224) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0267 (180deg=-0.258) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.3 K(o=-1.3,f=0) USER MOD Single : A 23 TYR OH : rot 71:sc= 0.116 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.368 8.027 0.328 1.00 0.00 N ATOM 2 CA ASN A 1 -8.541 8.972 -0.431 1.00 0.00 C ATOM 3 C ASN A 1 -7.127 8.912 0.066 1.00 0.00 C ATOM 4 O ASN A 1 -6.443 9.933 0.197 1.00 0.00 O ATOM 5 CB ASN A 1 -9.098 10.393 -0.299 1.00 0.00 C ATOM 6 CG ASN A 1 -10.425 10.558 -1.001 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.466 10.854 -2.187 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.512 10.401 -0.288 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.281 8.470 0.556 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.531 7.172 -0.242 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.879 7.768 1.209 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.558 8.697 -1.486 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.215 10.638 0.757 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.380 11.102 -0.713 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.428 10.526 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.443 10.154 0.699 1.00 0.00 H new ATOM 17 N ASP A 2 -6.655 7.714 0.273 1.00 0.00 N ATOM 18 CA ASP A 2 -5.374 7.492 0.878 1.00 0.00 C ATOM 19 C ASP A 2 -4.546 6.674 -0.055 1.00 0.00 C ATOM 20 O ASP A 2 -4.983 5.599 -0.459 1.00 0.00 O ATOM 21 CB ASP A 2 -5.538 6.687 2.169 1.00 0.00 C ATOM 22 CG ASP A 2 -6.417 7.320 3.229 1.00 0.00 C ATOM 23 OD1 ASP A 2 -7.598 7.609 2.961 1.00 0.00 O ATOM 24 OD2 ASP A 2 -5.962 7.432 4.383 1.00 0.00 O ATOM 0 H ASP A 2 -7.153 6.859 0.024 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.908 8.454 1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.950 5.710 1.917 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.550 6.515 2.597 1.00 0.00 H new ATOM 29 N LYS A 3 -3.360 7.153 -0.381 1.00 0.00 N ATOM 30 CA LYS A 3 -2.413 6.430 -1.245 1.00 0.00 C ATOM 31 C LYS A 3 -2.193 5.006 -0.758 1.00 0.00 C ATOM 32 O LYS A 3 -2.223 4.062 -1.543 1.00 0.00 O ATOM 33 CB LYS A 3 -1.067 7.160 -1.291 1.00 0.00 C ATOM 34 CG LYS A 3 -1.055 8.457 -2.090 1.00 0.00 C ATOM 35 CD LYS A 3 -1.175 8.213 -3.596 1.00 0.00 C ATOM 36 CE LYS A 3 0.020 7.422 -4.137 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.025 7.265 -5.604 1.00 0.00 N ATOM 0 H LYS A 3 -3.014 8.057 -0.059 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.846 6.394 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.757 7.379 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.321 6.486 -1.713 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.878 9.092 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.132 8.999 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.096 7.669 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.244 9.169 -4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.944 7.928 -3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.042 6.437 -3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.804 6.723 -5.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.893 6.758 -5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.019 8.203 -6.054 1.00 0.00 H new ATOM 51 N CYS A 4 -2.022 4.859 0.540 1.00 0.00 N ATOM 52 CA CYS A 4 -1.787 3.564 1.144 1.00 0.00 C ATOM 53 C CYS A 4 -3.011 2.650 0.951 1.00 0.00 C ATOM 54 O CYS A 4 -2.872 1.490 0.580 1.00 0.00 O ATOM 55 CB CYS A 4 -1.432 3.724 2.638 1.00 0.00 C ATOM 56 SG CYS A 4 -0.931 2.182 3.488 1.00 0.00 S ATOM 0 H CYS A 4 -2.042 5.633 1.205 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.939 3.092 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.623 4.449 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.294 4.143 3.157 1.00 0.00 H new ATOM 61 N LYS A 5 -4.211 3.202 1.112 1.00 0.00 N ATOM 62 CA LYS A 5 -5.432 2.409 0.985 1.00 0.00 C ATOM 63 C LYS A 5 -5.712 2.047 -0.468 1.00 0.00 C ATOM 64 O LYS A 5 -6.326 1.010 -0.750 1.00 0.00 O ATOM 65 CB LYS A 5 -6.635 3.116 1.606 1.00 0.00 C ATOM 66 CG LYS A 5 -6.520 3.335 3.105 1.00 0.00 C ATOM 67 CD LYS A 5 -7.720 4.093 3.651 1.00 0.00 C ATOM 68 CE LYS A 5 -7.622 4.299 5.159 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.413 5.060 5.573 1.00 0.00 N ATOM 0 H LYS A 5 -4.364 4.187 1.329 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.268 1.485 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.767 4.081 1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.532 2.530 1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.436 2.372 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.608 3.890 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.794 5.061 3.156 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.633 3.545 3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.511 4.827 5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.617 3.327 5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.277 4.964 6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.580 4.684 5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.536 6.064 5.332 1.00 0.00 H new ATOM 83 N GLU A 6 -5.281 2.899 -1.377 1.00 0.00 N ATOM 84 CA GLU A 6 -5.406 2.633 -2.797 1.00 0.00 C ATOM 85 C GLU A 6 -4.471 1.499 -3.181 1.00 0.00 C ATOM 86 O GLU A 6 -4.895 0.486 -3.751 1.00 0.00 O ATOM 87 CB GLU A 6 -5.066 3.884 -3.621 1.00 0.00 C ATOM 88 CG GLU A 6 -6.001 5.064 -3.404 1.00 0.00 C ATOM 89 CD GLU A 6 -7.420 4.756 -3.786 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.761 4.857 -4.987 1.00 0.00 O ATOM 91 OE2 GLU A 6 -8.230 4.410 -2.909 1.00 0.00 O ATOM 0 H GLU A 6 -4.837 3.790 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.438 2.352 -3.009 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.049 4.195 -3.381 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.077 3.619 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.967 5.361 -2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.648 5.914 -3.988 1.00 0.00 H new ATOM 98 N LEU A 7 -3.211 1.645 -2.810 1.00 0.00 N ATOM 99 CA LEU A 7 -2.181 0.675 -3.143 1.00 0.00 C ATOM 100 C LEU A 7 -2.437 -0.684 -2.511 1.00 0.00 C ATOM 101 O LEU A 7 -2.188 -1.703 -3.136 1.00 0.00 O ATOM 102 CB LEU A 7 -0.793 1.197 -2.779 1.00 0.00 C ATOM 103 CG LEU A 7 -0.338 2.463 -3.515 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.022 2.898 -3.029 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.310 2.239 -5.016 1.00 0.00 C ATOM 0 H LEU A 7 -2.872 2.440 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.220 0.534 -4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.770 1.395 -1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.067 0.407 -2.972 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.057 3.253 -3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.328 3.798 -3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.977 3.108 -1.960 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.745 2.103 -3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.016 3.152 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.383 1.431 -5.250 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.309 1.973 -5.363 1.00 0.00 H new ATOM 117 N LYS A 8 -2.959 -0.712 -1.290 1.00 0.00 N ATOM 118 CA LYS A 8 -3.275 -1.973 -0.646 1.00 0.00 C ATOM 119 C LYS A 8 -4.447 -2.684 -1.322 1.00 0.00 C ATOM 120 O LYS A 8 -4.586 -3.903 -1.226 1.00 0.00 O ATOM 121 CB LYS A 8 -3.515 -1.799 0.849 1.00 0.00 C ATOM 122 CG LYS A 8 -2.274 -1.356 1.618 1.00 0.00 C ATOM 123 CD LYS A 8 -2.484 -1.372 3.125 1.00 0.00 C ATOM 124 CE LYS A 8 -2.682 -2.791 3.629 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.822 -2.854 5.091 1.00 0.00 N ATOM 0 H LYS A 8 -3.169 0.117 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.401 -2.614 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.307 -1.065 0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.872 -2.742 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.440 -2.011 1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.996 -0.350 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.624 -0.922 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.353 -0.766 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.570 -3.218 3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.835 -3.404 3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.955 -3.843 5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.965 -2.472 5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.646 -2.292 5.385 1.00 0.00 H new ATOM 139 N LYS A 9 -5.287 -1.932 -2.009 1.00 0.00 N ATOM 140 CA LYS A 9 -6.367 -2.532 -2.766 1.00 0.00 C ATOM 141 C LYS A 9 -5.796 -3.076 -4.072 1.00 0.00 C ATOM 142 O LYS A 9 -6.176 -4.150 -4.546 1.00 0.00 O ATOM 143 CB LYS A 9 -7.461 -1.506 -3.084 1.00 0.00 C ATOM 144 CG LYS A 9 -8.624 -2.098 -3.865 1.00 0.00 C ATOM 145 CD LYS A 9 -9.578 -1.040 -4.366 1.00 0.00 C ATOM 146 CE LYS A 9 -10.728 -1.669 -5.143 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.263 -2.443 -6.326 1.00 0.00 N ATOM 0 H LYS A 9 -5.243 -0.914 -2.058 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.813 -3.330 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.835 -1.082 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.027 -0.686 -3.656 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.238 -2.666 -4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.165 -2.800 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.971 -0.471 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.044 -0.336 -5.005 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.292 -2.327 -4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.411 -0.886 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.072 -2.648 -6.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.557 -1.887 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.834 -3.336 -6.010 1.00 0.00 H new ATOM 161 N ARG A 10 -4.871 -2.319 -4.632 1.00 0.00 N ATOM 162 CA ARG A 10 -4.227 -2.665 -5.888 1.00 0.00 C ATOM 163 C ARG A 10 -3.309 -3.862 -5.728 1.00 0.00 C ATOM 164 O ARG A 10 -3.096 -4.618 -6.672 1.00 0.00 O ATOM 165 CB ARG A 10 -3.469 -1.456 -6.444 1.00 0.00 C ATOM 166 CG ARG A 10 -4.386 -0.292 -6.722 1.00 0.00 C ATOM 167 CD ARG A 10 -3.667 0.918 -7.266 1.00 0.00 C ATOM 168 NE ARG A 10 -4.595 2.046 -7.402 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.330 3.219 -7.981 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.170 3.431 -8.593 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.249 4.169 -7.979 1.00 0.00 N ATOM 0 H ARG A 10 -4.543 -1.442 -4.227 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.001 -2.946 -6.603 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.702 -1.151 -5.732 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.956 -1.741 -7.363 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.150 -0.603 -7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.901 -0.017 -5.802 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.847 1.191 -6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.227 0.682 -8.235 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.532 1.922 -7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.468 2.692 -8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.982 4.333 -9.031 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.153 4.003 -7.537 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.054 5.068 -8.419 1.00 0.00 H new ATOM 185 N TYR A 11 -2.770 -4.035 -4.543 1.00 0.00 N ATOM 186 CA TYR A 11 -1.900 -5.157 -4.254 1.00 0.00 C ATOM 187 C TYR A 11 -2.309 -5.803 -2.918 1.00 0.00 C ATOM 188 O TYR A 11 -1.653 -5.592 -1.886 1.00 0.00 O ATOM 189 CB TYR A 11 -0.431 -4.700 -4.183 1.00 0.00 C ATOM 190 CG TYR A 11 0.037 -3.894 -5.378 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.070 -2.505 -5.323 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.432 -4.512 -6.553 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.483 -1.759 -6.399 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.848 -3.770 -7.639 1.00 0.00 C ATOM 195 CZ TYR A 11 0.874 -2.396 -7.555 1.00 0.00 C ATOM 196 OH TYR A 11 1.287 -1.658 -8.632 1.00 0.00 O ATOM 0 H TYR A 11 -2.920 -3.406 -3.754 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.998 -5.888 -5.056 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.293 -4.103 -3.282 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.205 -5.579 -4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.235 -2.003 -4.417 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.414 -5.590 -6.620 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.501 -0.681 -6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.152 -4.264 -8.550 1.00 0.00 H new ATOM 0 HH TYR A 11 1.530 -2.259 -9.367 1.00 0.00 H new ATOM 206 N PRO A 12 -3.422 -6.563 -2.897 1.00 0.00 N ATOM 207 CA PRO A 12 -3.942 -7.173 -1.669 1.00 0.00 C ATOM 208 C PRO A 12 -3.109 -8.367 -1.182 1.00 0.00 C ATOM 209 O PRO A 12 -3.090 -8.686 0.005 1.00 0.00 O ATOM 210 CB PRO A 12 -5.344 -7.628 -2.063 1.00 0.00 C ATOM 211 CG PRO A 12 -5.275 -7.853 -3.529 1.00 0.00 C ATOM 212 CD PRO A 12 -4.285 -6.861 -4.064 1.00 0.00 C ATOM 0 HA PRO A 12 -3.919 -6.468 -0.838 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.626 -8.540 -1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.089 -6.872 -1.814 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.961 -8.873 -3.751 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.253 -7.713 -3.990 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.710 -7.276 -4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.779 -5.964 -4.437 1.00 0.00 H new ATOM 220 N ASN A 13 -2.425 -9.030 -2.094 1.00 0.00 N ATOM 221 CA ASN A 13 -1.589 -10.182 -1.732 1.00 0.00 C ATOM 222 C ASN A 13 -0.153 -9.777 -1.604 1.00 0.00 C ATOM 223 O ASN A 13 0.744 -10.608 -1.463 1.00 0.00 O ATOM 224 CB ASN A 13 -1.739 -11.363 -2.715 1.00 0.00 C ATOM 225 CG ASN A 13 -2.993 -12.197 -2.494 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.014 -13.397 -2.772 1.00 0.00 O ATOM 227 ND2 ASN A 13 -4.038 -11.596 -2.002 1.00 0.00 N ATOM 0 H ASN A 13 -2.424 -8.801 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.944 -10.534 -0.763 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.748 -10.976 -3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.865 -12.009 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.898 -12.120 -1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.997 -10.601 -1.780 1.00 0.00 H new ATOM 234 N CYS A 14 0.070 -8.505 -1.633 1.00 0.00 N ATOM 235 CA CYS A 14 1.383 -7.981 -1.491 1.00 0.00 C ATOM 236 C CYS A 14 1.424 -7.163 -0.234 1.00 0.00 C ATOM 237 O CYS A 14 0.376 -6.736 0.275 1.00 0.00 O ATOM 238 CB CYS A 14 1.732 -7.102 -2.671 1.00 0.00 C ATOM 239 SG CYS A 14 1.444 -7.863 -4.305 1.00 0.00 S ATOM 0 H CYS A 14 -0.657 -7.800 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 14 2.102 -8.799 -1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.149 -6.183 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.782 -6.820 -2.598 1.00 0.00 H new ATOM 244 N GLU A 15 2.581 -6.945 0.273 1.00 0.00 N ATOM 245 CA GLU A 15 2.728 -6.152 1.427 1.00 0.00 C ATOM 246 C GLU A 15 3.128 -4.765 0.995 1.00 0.00 C ATOM 247 O GLU A 15 4.255 -4.543 0.532 1.00 0.00 O ATOM 248 CB GLU A 15 3.761 -6.741 2.388 1.00 0.00 C ATOM 249 CG GLU A 15 3.812 -6.022 3.725 1.00 0.00 C ATOM 250 CD GLU A 15 2.512 -6.144 4.496 1.00 0.00 C ATOM 251 OE1 GLU A 15 1.517 -5.458 4.143 1.00 0.00 O ATOM 252 OE2 GLU A 15 2.462 -6.906 5.476 1.00 0.00 O ATOM 0 H GLU A 15 3.453 -7.315 -0.105 1.00 0.00 H new ATOM 0 HA GLU A 15 1.782 -6.120 1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.532 -7.793 2.557 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.746 -6.700 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.626 -6.431 4.324 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.036 -4.968 3.560 1.00 0.00 H new ATOM 259 N VAL A 16 2.192 -3.865 1.054 1.00 0.00 N ATOM 260 CA VAL A 16 2.452 -2.494 0.735 1.00 0.00 C ATOM 261 C VAL A 16 2.884 -1.830 2.008 1.00 0.00 C ATOM 262 O VAL A 16 2.070 -1.624 2.916 1.00 0.00 O ATOM 263 CB VAL A 16 1.200 -1.768 0.178 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.546 -0.347 -0.258 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.574 -2.547 -0.970 1.00 0.00 C ATOM 0 H VAL A 16 1.228 -4.061 1.324 1.00 0.00 H new ATOM 0 HA VAL A 16 3.215 -2.443 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 16 0.465 -1.710 0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.652 0.143 -0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.926 0.213 0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.308 -0.381 -1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.301 -2.012 -1.338 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.300 -2.653 -1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.274 -3.534 -0.619 1.00 0.00 H new ATOM 275 N ARG A 17 4.147 -1.583 2.123 1.00 0.00 N ATOM 276 CA ARG A 17 4.671 -0.976 3.302 1.00 0.00 C ATOM 277 C ARG A 17 4.556 0.508 3.177 1.00 0.00 C ATOM 278 O ARG A 17 5.155 1.114 2.278 1.00 0.00 O ATOM 279 CB ARG A 17 6.112 -1.381 3.556 1.00 0.00 C ATOM 280 CG ARG A 17 6.321 -2.880 3.639 1.00 0.00 C ATOM 281 CD ARG A 17 7.686 -3.215 4.196 1.00 0.00 C ATOM 282 NE ARG A 17 8.791 -2.595 3.444 1.00 0.00 N ATOM 283 CZ ARG A 17 9.913 -2.122 4.014 1.00 0.00 C ATOM 284 NH1 ARG A 17 10.020 -2.064 5.331 1.00 0.00 N ATOM 285 NH2 ARG A 17 10.900 -1.678 3.270 1.00 0.00 N ATOM 0 H ARG A 17 4.842 -1.795 1.407 1.00 0.00 H new ATOM 0 HA ARG A 17 4.090 -1.322 4.157 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.738 -0.980 2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.449 -0.925 4.487 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.550 -3.322 4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.213 -3.320 2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.736 -2.891 5.235 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.816 -4.297 4.193 1.00 0.00 H new ATOM 0 HE ARG A 17 8.699 -2.520 2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.249 -2.379 5.920 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.874 -1.704 5.758 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.818 -1.691 2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.749 -1.320 3.709 1.00 0.00 H new ATOM 299 N CYS A 18 3.766 1.075 4.027 1.00 0.00 N ATOM 300 CA CYS A 18 3.527 2.475 4.020 1.00 0.00 C ATOM 301 C CYS A 18 4.275 3.117 5.170 1.00 0.00 C ATOM 302 O CYS A 18 3.946 2.902 6.339 1.00 0.00 O ATOM 303 CB CYS A 18 2.018 2.746 4.148 1.00 0.00 C ATOM 304 SG CYS A 18 0.994 1.891 2.887 1.00 0.00 S ATOM 0 H CYS A 18 3.262 0.569 4.756 1.00 0.00 H new ATOM 0 HA CYS A 18 3.880 2.902 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.687 2.437 5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.845 3.820 4.074 1.00 0.00 H new ATOM 309 N ASP A 19 5.298 3.853 4.843 1.00 0.00 N ATOM 310 CA ASP A 19 6.062 4.615 5.810 1.00 0.00 C ATOM 311 C ASP A 19 6.004 6.069 5.424 1.00 0.00 C ATOM 312 O ASP A 19 6.850 6.548 4.676 1.00 0.00 O ATOM 313 CB ASP A 19 7.538 4.163 5.919 1.00 0.00 C ATOM 314 CG ASP A 19 7.734 2.855 6.646 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.631 2.832 7.904 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.059 1.841 6.003 1.00 0.00 O ATOM 0 H ASP A 19 5.636 3.947 3.885 1.00 0.00 H new ATOM 0 HA ASP A 19 5.616 4.445 6.790 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.954 4.073 4.915 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.107 4.939 6.431 1.00 0.00 H new HETATM 321 N DPR A 20 4.973 6.793 5.872 1.00 0.00 N HETATM 322 CA DPR A 20 4.764 8.197 5.494 1.00 0.00 C HETATM 323 CB DPR A 20 3.532 8.591 6.308 1.00 0.00 C HETATM 324 CG DPR A 20 3.555 7.629 7.422 1.00 0.00 C HETATM 325 CD DPR A 20 3.927 6.344 6.798 1.00 0.00 C HETATM 326 C DPR A 20 4.472 8.315 4.007 1.00 0.00 C HETATM 327 O DPR A 20 3.482 7.764 3.513 1.00 0.00 O HETATM 0 HG3 DPR A 20 4.276 7.923 8.184 1.00 0.00 H new HETATM 0 HG2 DPR A 20 2.583 7.565 7.911 1.00 0.00 H new HETATM 0 HD3 DPR A 20 3.089 5.875 6.282 1.00 0.00 H new HETATM 0 HD2 DPR A 20 4.298 5.622 7.525 1.00 0.00 H new HETATM 0 HB3 DPR A 20 3.593 9.620 6.661 1.00 0.00 H new HETATM 0 HB2 DPR A 20 2.617 8.509 5.722 1.00 0.00 H new HETATM 0 HA DPR A 20 5.633 8.827 5.685 1.00 0.00 H new ATOM 335 N PRO A 21 5.333 9.013 3.269 1.00 0.00 N ATOM 336 CA PRO A 21 5.202 9.137 1.831 1.00 0.00 C ATOM 337 C PRO A 21 5.891 7.976 1.102 1.00 0.00 C ATOM 338 O PRO A 21 5.912 7.928 -0.139 1.00 0.00 O ATOM 339 CB PRO A 21 5.929 10.443 1.544 1.00 0.00 C ATOM 340 CG PRO A 21 7.013 10.499 2.566 1.00 0.00 C ATOM 341 CD PRO A 21 6.491 9.780 3.784 1.00 0.00 C ATOM 0 HA PRO A 21 4.165 9.121 1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.336 10.457 0.533 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.258 11.298 1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.921 10.024 2.195 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.268 11.531 2.805 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.246 9.123 4.216 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.193 10.480 4.565 1.00 0.00 H new ATOM 349 N ARG A 22 6.461 7.054 1.870 1.00 0.00 N ATOM 350 CA ARG A 22 7.156 5.917 1.296 1.00 0.00 C ATOM 351 C ARG A 22 6.210 4.750 1.188 1.00 0.00 C ATOM 352 O ARG A 22 5.724 4.245 2.195 1.00 0.00 O ATOM 353 CB ARG A 22 8.377 5.510 2.140 1.00 0.00 C ATOM 354 CG ARG A 22 9.129 4.300 1.589 1.00 0.00 C ATOM 355 CD ARG A 22 10.243 3.841 2.522 1.00 0.00 C ATOM 356 NE ARG A 22 10.971 2.682 1.969 1.00 0.00 N ATOM 357 CZ ARG A 22 11.971 2.017 2.581 1.00 0.00 C ATOM 358 NH1 ARG A 22 12.382 2.390 3.793 1.00 0.00 N ATOM 359 NH2 ARG A 22 12.555 0.982 1.968 1.00 0.00 N ATOM 0 H ARG A 22 6.453 7.075 2.890 1.00 0.00 H new ATOM 0 HA ARG A 22 7.512 6.207 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.063 6.355 2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.048 5.291 3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.428 3.480 1.431 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.552 4.549 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.939 4.663 2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.821 3.577 3.492 1.00 0.00 H new ATOM 0 HE ARG A 22 10.693 2.356 1.043 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.939 3.181 4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.139 1.884 4.253 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.244 0.697 1.039 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.312 0.477 2.429 1.00 0.00 H new ATOM 373 N TYR A 23 5.923 4.346 -0.015 1.00 0.00 N ATOM 374 CA TYR A 23 5.075 3.213 -0.238 1.00 0.00 C ATOM 375 C TYR A 23 5.862 2.203 -1.017 1.00 0.00 C ATOM 376 O TYR A 23 6.191 2.423 -2.188 1.00 0.00 O ATOM 377 CB TYR A 23 3.809 3.622 -0.997 1.00 0.00 C ATOM 378 CG TYR A 23 3.084 4.778 -0.353 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.421 4.623 0.852 1.00 0.00 C ATOM 380 CD2 TYR A 23 3.094 6.033 -0.938 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.796 5.687 1.459 1.00 0.00 C ATOM 382 CE2 TYR A 23 2.464 7.099 -0.342 1.00 0.00 C ATOM 383 CZ TYR A 23 1.822 6.921 0.857 1.00 0.00 C ATOM 384 OH TYR A 23 1.215 7.983 1.462 1.00 0.00 O ATOM 0 H TYR A 23 6.269 4.791 -0.865 1.00 0.00 H new ATOM 0 HA TYR A 23 4.754 2.788 0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.076 3.891 -2.019 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.136 2.767 -1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.394 3.651 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.605 6.176 -1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.288 5.553 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.474 8.070 -0.814 1.00 0.00 H new ATOM 0 HH TYR A 23 1.727 8.244 2.255 1.00 0.00 H new ATOM 394 N GLU A 24 6.207 1.137 -0.376 1.00 0.00 N ATOM 395 CA GLU A 24 7.019 0.128 -0.985 1.00 0.00 C ATOM 396 C GLU A 24 6.266 -1.183 -0.975 1.00 0.00 C ATOM 397 O GLU A 24 5.962 -1.723 0.088 1.00 0.00 O ATOM 398 CB GLU A 24 8.341 0.029 -0.232 1.00 0.00 C ATOM 399 CG GLU A 24 9.379 -0.854 -0.884 1.00 0.00 C ATOM 400 CD GLU A 24 10.686 -0.797 -0.155 1.00 0.00 C ATOM 401 OE1 GLU A 24 11.453 0.152 -0.366 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.969 -1.685 0.658 1.00 0.00 O ATOM 0 H GLU A 24 5.935 0.937 0.587 1.00 0.00 H new ATOM 0 HA GLU A 24 7.241 0.382 -2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.755 1.031 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.144 -0.347 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.019 -1.883 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.525 -0.543 -1.918 1.00 0.00 H new ATOM 409 N VAL A 25 5.941 -1.674 -2.132 1.00 0.00 N ATOM 410 CA VAL A 25 5.152 -2.873 -2.233 1.00 0.00 C ATOM 411 C VAL A 25 5.984 -4.100 -2.617 1.00 0.00 C ATOM 412 O VAL A 25 6.640 -4.146 -3.666 1.00 0.00 O ATOM 413 CB VAL A 25 3.908 -2.687 -3.163 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.299 -2.180 -4.538 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.114 -3.970 -3.277 1.00 0.00 C ATOM 0 H VAL A 25 6.210 -1.264 -3.026 1.00 0.00 H new ATOM 0 HA VAL A 25 4.769 -3.068 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 25 3.276 -1.930 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.405 -2.065 -5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.799 -1.216 -4.442 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.974 -2.894 -5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.256 -3.810 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.746 -4.753 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.767 -4.272 -2.289 1.00 0.00 H new ATOM 425 N HIS A 26 5.967 -5.072 -1.747 1.00 0.00 N ATOM 426 CA HIS A 26 6.655 -6.313 -1.972 1.00 0.00 C ATOM 427 C HIS A 26 5.615 -7.416 -2.018 1.00 0.00 C ATOM 428 O HIS A 26 4.825 -7.561 -1.089 1.00 0.00 O ATOM 429 CB HIS A 26 7.658 -6.570 -0.838 1.00 0.00 C ATOM 430 CG HIS A 26 8.571 -7.740 -1.066 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.354 -9.003 -0.568 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.746 -7.802 -1.729 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.377 -9.776 -0.929 1.00 0.00 C ATOM 434 NE2 HIS A 26 10.256 -9.094 -1.638 1.00 0.00 N ATOM 0 H HIS A 26 5.472 -5.025 -0.856 1.00 0.00 H new ATOM 0 HA HIS A 26 7.210 -6.280 -2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.264 -5.675 -0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.106 -6.731 0.088 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.216 -6.979 -2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.474 -10.821 -0.675 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.128 -9.441 -2.037 1.00 0.00 H new ATOM 442 N CYS A 27 5.576 -8.149 -3.079 1.00 0.00 N ATOM 443 CA CYS A 27 4.609 -9.204 -3.211 1.00 0.00 C ATOM 444 C CYS A 27 5.197 -10.511 -2.730 1.00 0.00 C ATOM 445 O CYS A 27 6.042 -11.082 -3.442 1.00 0.00 O ATOM 446 CB CYS A 27 4.093 -9.301 -4.648 1.00 0.00 C ATOM 447 SG CYS A 27 3.251 -7.782 -5.222 1.00 0.00 S ATOM 448 OXT CYS A 27 4.821 -10.973 -1.614 1.00 0.00 O ATOM 0 H CYS A 27 6.203 -8.042 -3.876 1.00 0.00 H new ATOM 0 HA CYS A 27 3.749 -8.974 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.929 -9.517 -5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.402 -10.141 -4.722 1.00 0.00 H new TER 453 CYS A 27