USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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= 0.304 K(o=0.3,f=-4.5!) USER MOD Single : A 1 ASN N :NH3+ 178:sc= 0.191 (180deg=0.172) USER MOD Single : A 3 LYS NZ :NH3+ -169:sc= 1.23 (180deg=0.995) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.04 (180deg=-0.309) USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= -0.0112 (180deg=-0.198) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0137 (180deg=-0.133) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.257 10.942 -0.282 1.00 0.00 N ATOM 2 CA ASN A 1 -4.827 11.112 0.001 1.00 0.00 C ATOM 3 C ASN A 1 -4.167 9.799 0.350 1.00 0.00 C ATOM 4 O ASN A 1 -2.937 9.679 0.272 1.00 0.00 O ATOM 5 CB ASN A 1 -4.569 12.100 1.149 1.00 0.00 C ATOM 6 CG ASN A 1 -5.044 13.504 0.870 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.037 13.715 0.183 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.347 14.470 1.392 1.00 0.00 N ATOM 0 H1 ASN A 1 -6.683 11.869 -0.484 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.376 10.319 -1.106 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.726 10.518 0.544 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.395 11.512 -0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.063 11.733 2.048 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.500 12.125 1.360 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.621 15.440 1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.526 14.258 1.959 1.00 0.00 H new ATOM 17 N ASP A 2 -4.954 8.802 0.725 1.00 0.00 N ATOM 18 CA ASP A 2 -4.389 7.542 1.158 1.00 0.00 C ATOM 19 C ASP A 2 -4.084 6.665 -0.004 1.00 0.00 C ATOM 20 O ASP A 2 -4.913 5.852 -0.427 1.00 0.00 O ATOM 21 CB ASP A 2 -5.278 6.782 2.145 1.00 0.00 C ATOM 22 CG ASP A 2 -5.463 7.480 3.454 1.00 0.00 C ATOM 23 OD1 ASP A 2 -6.554 8.022 3.693 1.00 0.00 O ATOM 24 OD2 ASP A 2 -4.528 7.502 4.270 1.00 0.00 O ATOM 0 H ASP A 2 -5.973 8.843 0.737 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.468 7.801 1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.255 6.620 1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.844 5.799 2.327 1.00 0.00 H new ATOM 29 N LYS A 3 -2.906 6.827 -0.543 1.00 0.00 N ATOM 30 CA LYS A 3 -2.485 6.024 -1.658 1.00 0.00 C ATOM 31 C LYS A 3 -2.120 4.631 -1.169 1.00 0.00 C ATOM 32 O LYS A 3 -2.095 3.671 -1.931 1.00 0.00 O ATOM 33 CB LYS A 3 -1.349 6.708 -2.414 1.00 0.00 C ATOM 34 CG LYS A 3 -0.944 6.008 -3.707 1.00 0.00 C ATOM 35 CD LYS A 3 -0.042 6.880 -4.569 1.00 0.00 C ATOM 36 CE LYS A 3 -0.756 8.168 -5.017 1.00 0.00 C ATOM 37 NZ LYS A 3 -2.009 7.890 -5.774 1.00 0.00 N ATOM 0 H LYS A 3 -2.219 7.511 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.303 5.916 -2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.647 7.731 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.479 6.770 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.429 5.077 -3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.838 5.742 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.857 7.138 -4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.278 6.317 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.991 8.773 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.082 8.756 -5.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.353 8.769 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.818 7.186 -6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.732 7.521 -5.124 1.00 0.00 H new ATOM 51 N CYS A 4 -1.897 4.527 0.126 1.00 0.00 N ATOM 52 CA CYS A 4 -1.639 3.256 0.754 1.00 0.00 C ATOM 53 C CYS A 4 -2.880 2.384 0.652 1.00 0.00 C ATOM 54 O CYS A 4 -2.788 1.213 0.327 1.00 0.00 O ATOM 55 CB CYS A 4 -1.263 3.440 2.214 1.00 0.00 C ATOM 56 SG CYS A 4 -0.836 1.898 3.062 1.00 0.00 S ATOM 0 H CYS A 4 -1.890 5.321 0.767 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.804 2.777 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.417 4.124 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.095 3.912 2.737 1.00 0.00 H new ATOM 61 N LYS A 5 -4.054 2.987 0.867 1.00 0.00 N ATOM 62 CA LYS A 5 -5.308 2.254 0.788 1.00 0.00 C ATOM 63 C LYS A 5 -5.570 1.834 -0.637 1.00 0.00 C ATOM 64 O LYS A 5 -6.114 0.760 -0.883 1.00 0.00 O ATOM 65 CB LYS A 5 -6.478 3.074 1.324 1.00 0.00 C ATOM 66 CG LYS A 5 -6.388 3.410 2.803 1.00 0.00 C ATOM 67 CD LYS A 5 -6.349 2.159 3.667 1.00 0.00 C ATOM 68 CE LYS A 5 -6.365 2.514 5.142 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.625 3.175 5.536 1.00 0.00 N ATOM 0 H LYS A 5 -4.155 3.976 1.096 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.217 1.367 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.544 4.003 0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.402 2.525 1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.494 4.006 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.243 4.022 3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.204 1.525 3.433 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.453 1.583 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.229 1.609 5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.525 3.171 5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.717 3.158 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.618 4.161 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.429 2.673 5.109 1.00 0.00 H new ATOM 83 N GLU A 6 -5.153 2.687 -1.574 1.00 0.00 N ATOM 84 CA GLU A 6 -5.252 2.377 -2.982 1.00 0.00 C ATOM 85 C GLU A 6 -4.464 1.113 -3.271 1.00 0.00 C ATOM 86 O GLU A 6 -5.012 0.120 -3.730 1.00 0.00 O ATOM 87 CB GLU A 6 -4.677 3.505 -3.850 1.00 0.00 C ATOM 88 CG GLU A 6 -5.372 4.847 -3.745 1.00 0.00 C ATOM 89 CD GLU A 6 -4.832 5.816 -4.767 1.00 0.00 C ATOM 90 OE1 GLU A 6 -5.167 5.676 -5.956 1.00 0.00 O ATOM 91 OE2 GLU A 6 -4.058 6.731 -4.419 1.00 0.00 O ATOM 0 H GLU A 6 -4.743 3.599 -1.372 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.308 2.249 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.628 3.640 -3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.705 3.185 -4.892 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.444 4.718 -3.892 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.234 5.255 -2.744 1.00 0.00 H new ATOM 98 N LEU A 7 -3.191 1.150 -2.932 1.00 0.00 N ATOM 99 CA LEU A 7 -2.268 0.059 -3.211 1.00 0.00 C ATOM 100 C LEU A 7 -2.630 -1.212 -2.449 1.00 0.00 C ATOM 101 O LEU A 7 -2.479 -2.298 -2.970 1.00 0.00 O ATOM 102 CB LEU A 7 -0.836 0.484 -2.895 1.00 0.00 C ATOM 103 CG LEU A 7 -0.336 1.743 -3.615 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.069 2.079 -3.184 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.403 1.586 -5.125 1.00 0.00 C ATOM 0 H LEU A 7 -2.761 1.941 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.347 -0.171 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.755 0.647 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.169 -0.342 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.995 2.565 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.405 2.975 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.087 2.257 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.732 1.248 -3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.041 2.497 -5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.218 0.745 -5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.435 1.404 -5.426 1.00 0.00 H new ATOM 117 N LYS A 8 -3.127 -1.065 -1.242 1.00 0.00 N ATOM 118 CA LYS A 8 -3.532 -2.204 -0.417 1.00 0.00 C ATOM 119 C LYS A 8 -4.762 -2.902 -1.016 1.00 0.00 C ATOM 120 O LYS A 8 -4.943 -4.116 -0.881 1.00 0.00 O ATOM 121 CB LYS A 8 -3.798 -1.731 1.017 1.00 0.00 C ATOM 122 CG LYS A 8 -4.230 -2.813 1.985 1.00 0.00 C ATOM 123 CD LYS A 8 -4.363 -2.251 3.387 1.00 0.00 C ATOM 124 CE LYS A 8 -4.904 -3.285 4.356 1.00 0.00 C ATOM 125 NZ LYS A 8 -6.295 -3.662 4.041 1.00 0.00 N ATOM 0 H LYS A 8 -3.266 -0.158 -0.796 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.725 -2.936 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.892 -1.263 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.569 -0.961 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.182 -3.236 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.503 -3.625 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.390 -1.902 3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.025 -1.385 3.371 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.273 -4.173 4.329 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.856 -2.891 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.711 -4.163 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.850 -2.805 3.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.306 -4.283 3.207 1.00 0.00 H new ATOM 139 N LYS A 9 -5.602 -2.139 -1.677 1.00 0.00 N ATOM 140 CA LYS A 9 -6.753 -2.697 -2.343 1.00 0.00 C ATOM 141 C LYS A 9 -6.317 -3.322 -3.667 1.00 0.00 C ATOM 142 O LYS A 9 -6.803 -4.383 -4.062 1.00 0.00 O ATOM 143 CB LYS A 9 -7.813 -1.618 -2.582 1.00 0.00 C ATOM 144 CG LYS A 9 -9.096 -2.132 -3.215 1.00 0.00 C ATOM 145 CD LYS A 9 -10.079 -1.003 -3.453 1.00 0.00 C ATOM 146 CE LYS A 9 -11.381 -1.506 -4.066 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.179 -2.134 -5.393 1.00 0.00 N ATOM 0 H LYS A 9 -5.508 -1.127 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.194 -3.467 -1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.055 -1.146 -1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.390 -0.845 -3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.867 -2.624 -4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.549 -2.882 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.292 -0.501 -2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.629 -0.262 -4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.841 -2.229 -3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.078 -0.674 -4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.101 -2.289 -5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.601 -1.508 -5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.693 -3.046 -5.275 1.00 0.00 H new ATOM 161 N ARG A 10 -5.377 -2.666 -4.332 1.00 0.00 N ATOM 162 CA ARG A 10 -4.863 -3.131 -5.613 1.00 0.00 C ATOM 163 C ARG A 10 -4.052 -4.410 -5.439 1.00 0.00 C ATOM 164 O ARG A 10 -4.117 -5.315 -6.282 1.00 0.00 O ATOM 165 CB ARG A 10 -3.974 -2.076 -6.274 1.00 0.00 C ATOM 166 CG ARG A 10 -4.637 -0.743 -6.560 1.00 0.00 C ATOM 167 CD ARG A 10 -3.642 0.196 -7.200 1.00 0.00 C ATOM 168 NE ARG A 10 -4.072 1.600 -7.202 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.323 2.605 -7.675 1.00 0.00 C ATOM 170 NH1 ARG A 10 -2.187 2.338 -8.322 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.702 3.866 -7.510 1.00 0.00 N ATOM 0 H ARG A 10 -4.951 -1.800 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.726 -3.324 -6.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.111 -1.901 -5.632 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.596 -2.482 -7.213 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.493 -0.886 -7.220 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.017 -0.310 -5.635 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.691 0.117 -6.673 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.465 -0.122 -8.227 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.992 1.822 -6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.891 1.371 -8.455 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.614 3.101 -8.683 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.571 4.077 -7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.124 4.624 -7.874 1.00 0.00 H new ATOM 185 N TYR A 11 -3.295 -4.486 -4.365 1.00 0.00 N ATOM 186 CA TYR A 11 -2.453 -5.628 -4.111 1.00 0.00 C ATOM 187 C TYR A 11 -2.835 -6.311 -2.802 1.00 0.00 C ATOM 188 O TYR A 11 -2.330 -5.950 -1.753 1.00 0.00 O ATOM 189 CB TYR A 11 -0.974 -5.223 -4.029 1.00 0.00 C ATOM 190 CG TYR A 11 -0.447 -4.449 -5.214 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.356 -3.064 -5.169 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.038 -5.096 -6.368 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.124 -2.346 -6.238 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.446 -4.385 -7.444 1.00 0.00 C ATOM 195 CZ TYR A 11 0.522 -3.010 -7.372 1.00 0.00 C ATOM 196 OH TYR A 11 1.005 -2.298 -8.440 1.00 0.00 O ATOM 0 H TYR A 11 -3.248 -3.761 -3.649 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.598 -6.316 -4.944 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.829 -4.623 -3.131 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.374 -6.125 -3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.668 -2.541 -4.277 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.099 -6.173 -6.425 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.188 -1.269 -6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.764 -4.901 -8.338 1.00 0.00 H new ATOM 0 HH TYR A 11 1.244 -2.915 -9.163 1.00 0.00 H new ATOM 206 N PRO A 12 -3.762 -7.274 -2.825 1.00 0.00 N ATOM 207 CA PRO A 12 -4.118 -8.032 -1.634 1.00 0.00 C ATOM 208 C PRO A 12 -3.132 -9.184 -1.387 1.00 0.00 C ATOM 209 O PRO A 12 -3.184 -9.864 -0.354 1.00 0.00 O ATOM 210 CB PRO A 12 -5.515 -8.597 -1.965 1.00 0.00 C ATOM 211 CG PRO A 12 -5.884 -8.015 -3.296 1.00 0.00 C ATOM 212 CD PRO A 12 -4.595 -7.657 -3.962 1.00 0.00 C ATOM 0 HA PRO A 12 -4.098 -7.417 -0.734 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.497 -9.686 -2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.241 -8.318 -1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.445 -8.733 -3.894 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.518 -7.136 -3.175 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.173 -8.498 -4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.716 -6.840 -4.673 1.00 0.00 H new ATOM 220 N ASN A 13 -2.246 -9.412 -2.340 1.00 0.00 N ATOM 221 CA ASN A 13 -1.280 -10.497 -2.236 1.00 0.00 C ATOM 222 C ASN A 13 0.122 -9.961 -2.095 1.00 0.00 C ATOM 223 O ASN A 13 1.086 -10.720 -2.019 1.00 0.00 O ATOM 224 CB ASN A 13 -1.367 -11.446 -3.438 1.00 0.00 C ATOM 225 CG ASN A 13 -2.690 -12.177 -3.526 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.332 -12.469 -2.515 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.105 -12.494 -4.718 1.00 0.00 N ATOM 0 H ASN A 13 -2.173 -8.862 -3.196 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.527 -11.065 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.212 -10.876 -4.354 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.560 -12.176 -3.376 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.984 -12.998 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.551 -12.238 -5.536 1.00 0.00 H new ATOM 234 N CYS A 14 0.242 -8.670 -2.042 1.00 0.00 N ATOM 235 CA CYS A 14 1.524 -8.043 -1.871 1.00 0.00 C ATOM 236 C CYS A 14 1.401 -7.073 -0.737 1.00 0.00 C ATOM 237 O CYS A 14 0.334 -6.507 -0.529 1.00 0.00 O ATOM 238 CB CYS A 14 1.970 -7.301 -3.136 1.00 0.00 C ATOM 239 SG CYS A 14 1.985 -8.302 -4.669 1.00 0.00 S ATOM 0 H CYS A 14 -0.541 -8.020 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 14 2.274 -8.807 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.311 -6.446 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.972 -6.906 -2.971 1.00 0.00 H new ATOM 244 N GLU A 15 2.447 -6.890 -0.005 1.00 0.00 N ATOM 245 CA GLU A 15 2.415 -5.994 1.112 1.00 0.00 C ATOM 246 C GLU A 15 2.921 -4.658 0.708 1.00 0.00 C ATOM 247 O GLU A 15 3.971 -4.545 0.072 1.00 0.00 O ATOM 248 CB GLU A 15 3.245 -6.499 2.271 1.00 0.00 C ATOM 249 CG GLU A 15 2.733 -7.759 2.898 1.00 0.00 C ATOM 250 CD GLU A 15 3.508 -8.106 4.124 1.00 0.00 C ATOM 251 OE1 GLU A 15 3.222 -7.543 5.201 1.00 0.00 O ATOM 252 OE2 GLU A 15 4.415 -8.968 4.051 1.00 0.00 O ATOM 0 H GLU A 15 3.344 -7.351 -0.158 1.00 0.00 H new ATOM 0 HA GLU A 15 1.377 -5.926 1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.265 -6.669 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.292 -5.722 3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.680 -7.640 3.152 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.797 -8.577 2.181 1.00 0.00 H new ATOM 259 N VAL A 16 2.203 -3.662 1.046 1.00 0.00 N ATOM 260 CA VAL A 16 2.629 -2.351 0.783 1.00 0.00 C ATOM 261 C VAL A 16 3.050 -1.684 2.079 1.00 0.00 C ATOM 262 O VAL A 16 2.242 -1.437 2.976 1.00 0.00 O ATOM 263 CB VAL A 16 1.595 -1.535 -0.058 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.206 -1.540 0.557 1.00 0.00 C ATOM 265 CG2 VAL A 16 2.085 -0.118 -0.308 1.00 0.00 C ATOM 0 H VAL A 16 1.300 -3.734 1.515 1.00 0.00 H new ATOM 0 HA VAL A 16 3.508 -2.386 0.139 1.00 0.00 H new ATOM 0 HB VAL A 16 1.509 -2.038 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.471 -0.958 -0.069 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.157 -2.565 0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.248 -1.100 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.344 0.425 -0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.234 0.389 0.645 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.028 -0.150 -0.854 1.00 0.00 H new ATOM 275 N ARG A 17 4.340 -1.491 2.201 1.00 0.00 N ATOM 276 CA ARG A 17 4.929 -0.871 3.363 1.00 0.00 C ATOM 277 C ARG A 17 4.649 0.593 3.298 1.00 0.00 C ATOM 278 O ARG A 17 5.204 1.293 2.445 1.00 0.00 O ATOM 279 CB ARG A 17 6.442 -1.081 3.396 1.00 0.00 C ATOM 280 CG ARG A 17 6.895 -2.523 3.490 1.00 0.00 C ATOM 281 CD ARG A 17 8.415 -2.614 3.475 1.00 0.00 C ATOM 282 NE ARG A 17 9.043 -1.922 4.622 1.00 0.00 N ATOM 283 CZ ARG A 17 10.347 -1.608 4.704 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.121 -1.661 3.619 1.00 0.00 N ATOM 285 NH2 ARG A 17 10.851 -1.151 5.858 1.00 0.00 N ATOM 0 H ARG A 17 5.018 -1.763 1.489 1.00 0.00 H new ATOM 0 HA ARG A 17 4.502 -1.320 4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.873 -0.640 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.849 -0.534 4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.508 -2.972 4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.484 -3.093 2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.712 -3.663 3.483 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.791 -2.183 2.547 1.00 0.00 H new ATOM 0 HE ARG A 17 8.444 -1.665 5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.724 -1.941 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.110 -1.422 3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.245 -1.042 6.671 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.840 -0.912 5.923 1.00 0.00 H new ATOM 299 N CYS A 18 3.777 1.052 4.131 1.00 0.00 N ATOM 300 CA CYS A 18 3.424 2.429 4.120 1.00 0.00 C ATOM 301 C CYS A 18 3.989 3.134 5.324 1.00 0.00 C ATOM 302 O CYS A 18 3.542 2.924 6.467 1.00 0.00 O ATOM 303 CB CYS A 18 1.914 2.577 4.078 1.00 0.00 C ATOM 304 SG CYS A 18 1.134 1.712 2.682 1.00 0.00 S ATOM 0 H CYS A 18 3.294 0.489 4.831 1.00 0.00 H new ATOM 0 HA CYS A 18 3.849 2.890 3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.494 2.197 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.663 3.636 4.024 1.00 0.00 H new ATOM 309 N ASP A 19 4.967 3.952 5.077 1.00 0.00 N ATOM 310 CA ASP A 19 5.568 4.778 6.090 1.00 0.00 C ATOM 311 C ASP A 19 5.395 6.202 5.659 1.00 0.00 C ATOM 312 O ASP A 19 6.150 6.686 4.812 1.00 0.00 O ATOM 313 CB ASP A 19 7.068 4.479 6.311 1.00 0.00 C ATOM 314 CG ASP A 19 7.356 3.132 6.935 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.055 2.304 6.309 1.00 0.00 O ATOM 316 OD2 ASP A 19 6.907 2.876 8.072 1.00 0.00 O ATOM 0 H ASP A 19 5.379 4.069 4.151 1.00 0.00 H new ATOM 0 HA ASP A 19 5.078 4.573 7.042 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.582 4.538 5.352 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.490 5.257 6.947 1.00 0.00 H new HETATM 321 N DPR A 20 4.388 6.896 6.182 1.00 0.00 N HETATM 322 CA DPR A 20 4.053 8.255 5.749 1.00 0.00 C HETATM 323 CB DPR A 20 2.861 8.615 6.637 1.00 0.00 C HETATM 324 CG DPR A 20 3.086 7.772 7.819 1.00 0.00 C HETATM 325 CD DPR A 20 3.497 6.461 7.266 1.00 0.00 C HETATM 326 C DPR A 20 3.649 8.258 4.283 1.00 0.00 C HETATM 327 O DPR A 20 2.712 7.557 3.881 1.00 0.00 O HETATM 0 HG3 DPR A 20 3.859 8.191 8.464 1.00 0.00 H new HETATM 0 HG2 DPR A 20 2.182 7.683 8.421 1.00 0.00 H new HETATM 0 HD3 DPR A 20 2.650 5.882 6.899 1.00 0.00 H new HETATM 0 HD2 DPR A 20 4.011 5.843 8.002 1.00 0.00 H new HETATM 0 HB3 DPR A 20 2.848 9.675 6.890 1.00 0.00 H new HETATM 0 HB2 DPR A 20 1.911 8.391 6.153 1.00 0.00 H new HETATM 0 HA DPR A 20 4.883 8.956 5.838 1.00 0.00 H new ATOM 335 N PRO A 21 4.368 9.011 3.461 1.00 0.00 N ATOM 336 CA PRO A 21 4.123 9.052 2.040 1.00 0.00 C ATOM 337 C PRO A 21 4.943 7.989 1.299 1.00 0.00 C ATOM 338 O PRO A 21 4.901 7.897 0.067 1.00 0.00 O ATOM 339 CB PRO A 21 4.594 10.452 1.673 1.00 0.00 C ATOM 340 CG PRO A 21 5.741 10.715 2.596 1.00 0.00 C ATOM 341 CD PRO A 21 5.467 9.929 3.853 1.00 0.00 C ATOM 0 HA PRO A 21 3.086 8.849 1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.904 10.506 0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.800 11.186 1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.683 10.406 2.143 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.827 11.779 2.815 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.349 9.380 4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.171 10.580 4.676 1.00 0.00 H new ATOM 349 N ARG A 22 5.690 7.180 2.044 1.00 0.00 N ATOM 350 CA ARG A 22 6.501 6.164 1.411 1.00 0.00 C ATOM 351 C ARG A 22 5.719 4.888 1.324 1.00 0.00 C ATOM 352 O ARG A 22 5.403 4.278 2.349 1.00 0.00 O ATOM 353 CB ARG A 22 7.825 5.897 2.141 1.00 0.00 C ATOM 354 CG ARG A 22 8.739 4.955 1.354 1.00 0.00 C ATOM 355 CD ARG A 22 9.994 4.567 2.115 1.00 0.00 C ATOM 356 NE ARG A 22 9.714 3.709 3.280 1.00 0.00 N ATOM 357 CZ ARG A 22 10.517 2.719 3.715 1.00 0.00 C ATOM 358 NH1 ARG A 22 11.640 2.424 3.068 1.00 0.00 N ATOM 359 NH2 ARG A 22 10.185 2.020 4.783 1.00 0.00 N ATOM 0 H ARG A 22 5.746 7.211 3.062 1.00 0.00 H new ATOM 0 HA ARG A 22 6.756 6.538 0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.341 6.842 2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.618 5.465 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.185 4.053 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.023 5.434 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.675 4.047 1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.504 5.470 2.449 1.00 0.00 H new ATOM 0 HE ARG A 22 8.849 3.877 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.901 2.949 2.234 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.241 1.672 3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.319 2.229 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.794 1.270 5.112 1.00 0.00 H new ATOM 373 N TYR A 23 5.396 4.501 0.128 1.00 0.00 N ATOM 374 CA TYR A 23 4.663 3.301 -0.103 1.00 0.00 C ATOM 375 C TYR A 23 5.550 2.366 -0.903 1.00 0.00 C ATOM 376 O TYR A 23 5.857 2.639 -2.067 1.00 0.00 O ATOM 377 CB TYR A 23 3.391 3.594 -0.909 1.00 0.00 C ATOM 378 CG TYR A 23 2.585 4.793 -0.437 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.506 5.932 -1.221 1.00 0.00 C ATOM 380 CD2 TYR A 23 1.912 4.788 0.776 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.779 7.031 -0.819 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.182 5.891 1.191 1.00 0.00 C ATOM 383 CZ TYR A 23 1.119 7.008 0.388 1.00 0.00 C ATOM 384 OH TYR A 23 0.376 8.097 0.778 1.00 0.00 O ATOM 0 H TYR A 23 5.637 5.015 -0.719 1.00 0.00 H new ATOM 0 HA TYR A 23 4.374 2.856 0.849 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.669 3.751 -1.951 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.751 2.712 -0.880 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.025 5.959 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.957 3.912 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.727 7.907 -1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.665 5.874 2.139 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.027 7.921 1.654 1.00 0.00 H new ATOM 394 N GLU A 24 6.002 1.316 -0.283 1.00 0.00 N ATOM 395 CA GLU A 24 6.837 0.347 -0.951 1.00 0.00 C ATOM 396 C GLU A 24 6.074 -0.964 -1.045 1.00 0.00 C ATOM 397 O GLU A 24 5.851 -1.633 -0.036 1.00 0.00 O ATOM 398 CB GLU A 24 8.158 0.166 -0.169 1.00 0.00 C ATOM 399 CG GLU A 24 9.138 -0.833 -0.776 1.00 0.00 C ATOM 400 CD GLU A 24 10.406 -0.984 0.042 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.429 -1.795 0.991 1.00 0.00 O ATOM 402 OE2 GLU A 24 11.423 -0.311 -0.275 1.00 0.00 O ATOM 0 H GLU A 24 5.807 1.103 0.695 1.00 0.00 H new ATOM 0 HA GLU A 24 7.087 0.688 -1.955 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.652 1.135 -0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.920 -0.153 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.651 -1.804 -0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.398 -0.513 -1.785 1.00 0.00 H new ATOM 409 N VAL A 25 5.651 -1.322 -2.231 1.00 0.00 N ATOM 410 CA VAL A 25 4.906 -2.544 -2.403 1.00 0.00 C ATOM 411 C VAL A 25 5.836 -3.704 -2.742 1.00 0.00 C ATOM 412 O VAL A 25 6.604 -3.655 -3.708 1.00 0.00 O ATOM 413 CB VAL A 25 3.723 -2.405 -3.421 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.191 -1.953 -4.792 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.925 -3.699 -3.518 1.00 0.00 C ATOM 0 H VAL A 25 5.808 -0.789 -3.087 1.00 0.00 H new ATOM 0 HA VAL A 25 4.434 -2.767 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 25 3.066 -1.626 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.334 -1.872 -5.461 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.679 -0.982 -4.708 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.897 -2.680 -5.193 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.111 -3.572 -4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.578 -4.505 -3.852 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.514 -3.947 -2.539 1.00 0.00 H new ATOM 425 N HIS A 26 5.793 -4.712 -1.924 1.00 0.00 N ATOM 426 CA HIS A 26 6.626 -5.875 -2.061 1.00 0.00 C ATOM 427 C HIS A 26 5.737 -7.108 -2.144 1.00 0.00 C ATOM 428 O HIS A 26 4.824 -7.266 -1.346 1.00 0.00 O ATOM 429 CB HIS A 26 7.567 -5.970 -0.841 1.00 0.00 C ATOM 430 CG HIS A 26 8.532 -7.121 -0.875 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.277 -8.354 -0.314 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.775 -7.201 -1.406 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.342 -9.127 -0.511 1.00 0.00 C ATOM 434 NE2 HIS A 26 10.288 -8.474 -1.171 1.00 0.00 N ATOM 0 H HIS A 26 5.163 -4.752 -1.122 1.00 0.00 H new ATOM 0 HA HIS A 26 7.229 -5.807 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.133 -5.042 -0.764 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.961 -6.049 0.062 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.286 -6.406 -1.928 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.425 -10.151 -0.177 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.202 -8.830 -1.449 1.00 0.00 H new ATOM 442 N CYS A 27 5.988 -7.943 -3.097 1.00 0.00 N ATOM 443 CA CYS A 27 5.228 -9.150 -3.274 1.00 0.00 C ATOM 444 C CYS A 27 6.048 -10.319 -2.775 1.00 0.00 C ATOM 445 O CYS A 27 5.733 -10.868 -1.703 1.00 0.00 O ATOM 446 CB CYS A 27 4.845 -9.339 -4.746 1.00 0.00 C ATOM 447 SG CYS A 27 3.834 -7.979 -5.439 1.00 0.00 S ATOM 448 OXT CYS A 27 7.069 -10.650 -3.412 1.00 0.00 O ATOM 0 H CYS A 27 6.731 -7.812 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 27 4.302 -9.086 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.756 -9.437 -5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.295 -10.275 -4.850 1.00 0.00 H new TER 453 CYS A 27