USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 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= -0.0311 K(o=-0.031,f=-1.1) USER MOD Single : A 1 ASN N :NH3+ -179:sc= 0 (180deg=-0.00164) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.0616 (180deg=-0.362) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 23 TYR OH : rot -105:sc= 0.135 USER MOD Single : A 26 HIS : no HD1:sc= -0.0442 X(o=-0.044,f=0.0018) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.910 10.088 1.316 1.00 0.00 N ATOM 2 CA ASN A 1 -8.019 9.879 0.192 1.00 0.00 C ATOM 3 C ASN A 1 -6.676 9.461 0.689 1.00 0.00 C ATOM 4 O ASN A 1 -5.896 10.284 1.201 1.00 0.00 O ATOM 5 CB ASN A 1 -7.905 11.125 -0.700 1.00 0.00 C ATOM 6 CG ASN A 1 -9.196 11.444 -1.414 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.980 10.552 -1.716 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.429 12.696 -1.701 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.850 10.363 0.967 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.988 9.208 1.865 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.532 10.843 1.923 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.441 9.088 -0.427 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.610 11.979 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.115 10.971 -1.435 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -10.285 12.956 -2.191 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.755 13.414 -1.435 1.00 0.00 H new ATOM 17 N ASP A 2 -6.420 8.184 0.593 1.00 0.00 N ATOM 18 CA ASP A 2 -5.180 7.602 1.025 1.00 0.00 C ATOM 19 C ASP A 2 -4.630 6.776 -0.076 1.00 0.00 C ATOM 20 O ASP A 2 -5.298 5.848 -0.562 1.00 0.00 O ATOM 21 CB ASP A 2 -5.355 6.705 2.257 1.00 0.00 C ATOM 22 CG ASP A 2 -5.808 7.440 3.477 1.00 0.00 C ATOM 23 OD1 ASP A 2 -4.973 8.087 4.131 1.00 0.00 O ATOM 24 OD2 ASP A 2 -7.011 7.366 3.816 1.00 0.00 O ATOM 0 H ASP A 2 -7.079 7.509 0.206 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.508 8.418 1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.078 5.923 2.026 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.408 6.210 2.473 1.00 0.00 H new ATOM 29 N LYS A 3 -3.428 7.073 -0.465 1.00 0.00 N ATOM 30 CA LYS A 3 -2.769 6.333 -1.509 1.00 0.00 C ATOM 31 C LYS A 3 -2.471 4.930 -1.002 1.00 0.00 C ATOM 32 O LYS A 3 -2.569 3.955 -1.733 1.00 0.00 O ATOM 33 CB LYS A 3 -1.487 7.042 -1.934 1.00 0.00 C ATOM 34 CG LYS A 3 -0.783 6.377 -3.091 1.00 0.00 C ATOM 35 CD LYS A 3 0.478 7.111 -3.464 1.00 0.00 C ATOM 36 CE LYS A 3 1.160 6.435 -4.625 1.00 0.00 C ATOM 37 NZ LYS A 3 2.400 7.114 -5.005 1.00 0.00 N ATOM 0 H LYS A 3 -2.873 7.833 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.417 6.270 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.724 8.070 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.807 7.086 -1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.542 5.347 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.451 6.338 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.241 8.143 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.152 7.145 -2.608 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.379 5.400 -4.364 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.483 6.412 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.837 6.616 -5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.189 8.095 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.057 7.114 -4.199 1.00 0.00 H new ATOM 51 N CYS A 4 -2.164 4.855 0.274 1.00 0.00 N ATOM 52 CA CYS A 4 -1.891 3.608 0.962 1.00 0.00 C ATOM 53 C CYS A 4 -3.117 2.668 0.892 1.00 0.00 C ATOM 54 O CYS A 4 -2.976 1.446 0.739 1.00 0.00 O ATOM 55 CB CYS A 4 -1.504 3.914 2.423 1.00 0.00 C ATOM 56 SG CYS A 4 -1.130 2.463 3.459 1.00 0.00 S ATOM 0 H CYS A 4 -2.095 5.675 0.877 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.061 3.096 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.633 4.570 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.319 4.469 2.887 1.00 0.00 H new ATOM 61 N LYS A 5 -4.317 3.247 0.951 1.00 0.00 N ATOM 62 CA LYS A 5 -5.542 2.496 0.886 1.00 0.00 C ATOM 63 C LYS A 5 -5.707 1.911 -0.510 1.00 0.00 C ATOM 64 O LYS A 5 -5.981 0.718 -0.675 1.00 0.00 O ATOM 65 CB LYS A 5 -6.712 3.413 1.202 1.00 0.00 C ATOM 66 CG LYS A 5 -8.039 2.719 1.204 1.00 0.00 C ATOM 67 CD LYS A 5 -9.169 3.699 1.423 1.00 0.00 C ATOM 68 CE LYS A 5 -10.505 2.992 1.503 1.00 0.00 C ATOM 69 NZ LYS A 5 -11.621 3.937 1.685 1.00 0.00 N ATOM 0 H LYS A 5 -4.452 4.254 1.045 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.513 1.684 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.550 3.870 2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.736 4.221 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.182 2.201 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.055 1.961 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.995 4.257 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.187 4.424 0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.664 2.414 0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.491 2.284 2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.517 3.411 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.484 4.471 2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.651 4.597 0.882 1.00 0.00 H new ATOM 83 N GLU A 6 -5.505 2.754 -1.499 1.00 0.00 N ATOM 84 CA GLU A 6 -5.618 2.371 -2.893 1.00 0.00 C ATOM 85 C GLU A 6 -4.569 1.329 -3.262 1.00 0.00 C ATOM 86 O GLU A 6 -4.856 0.378 -3.977 1.00 0.00 O ATOM 87 CB GLU A 6 -5.483 3.598 -3.777 1.00 0.00 C ATOM 88 CG GLU A 6 -6.605 4.609 -3.604 1.00 0.00 C ATOM 89 CD GLU A 6 -7.942 4.069 -4.051 1.00 0.00 C ATOM 90 OE1 GLU A 6 -8.814 3.809 -3.204 1.00 0.00 O ATOM 91 OE2 GLU A 6 -8.145 3.907 -5.278 1.00 0.00 O ATOM 0 H GLU A 6 -5.256 3.733 -1.359 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.600 1.925 -3.050 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.532 4.085 -3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.451 3.281 -4.819 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.667 4.903 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.371 5.508 -4.174 1.00 0.00 H new ATOM 98 N LEU A 7 -3.363 1.501 -2.750 1.00 0.00 N ATOM 99 CA LEU A 7 -2.288 0.560 -3.008 1.00 0.00 C ATOM 100 C LEU A 7 -2.559 -0.793 -2.384 1.00 0.00 C ATOM 101 O LEU A 7 -2.338 -1.803 -3.013 1.00 0.00 O ATOM 102 CB LEU A 7 -0.937 1.100 -2.561 1.00 0.00 C ATOM 103 CG LEU A 7 -0.418 2.323 -3.317 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.879 2.776 -2.720 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.219 2.011 -4.788 1.00 0.00 C ATOM 0 H LEU A 7 -3.104 2.285 -2.152 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.249 0.426 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.002 1.353 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.201 0.302 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.160 3.117 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.244 3.648 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.726 3.038 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.612 1.972 -2.789 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.151 2.899 -5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.505 1.203 -4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.169 1.707 -5.227 1.00 0.00 H new ATOM 117 N LYS A 8 -3.075 -0.815 -1.162 1.00 0.00 N ATOM 118 CA LYS A 8 -3.393 -2.091 -0.498 1.00 0.00 C ATOM 119 C LYS A 8 -4.560 -2.789 -1.218 1.00 0.00 C ATOM 120 O LYS A 8 -4.723 -4.007 -1.161 1.00 0.00 O ATOM 121 CB LYS A 8 -3.741 -1.870 0.980 1.00 0.00 C ATOM 122 CG LYS A 8 -3.953 -3.165 1.761 1.00 0.00 C ATOM 123 CD LYS A 8 -4.340 -2.930 3.217 1.00 0.00 C ATOM 124 CE LYS A 8 -5.710 -2.284 3.349 1.00 0.00 C ATOM 125 NZ LYS A 8 -6.770 -3.102 2.728 1.00 0.00 N ATOM 0 H LYS A 8 -3.283 0.017 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.511 -2.729 -0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.941 -1.299 1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.645 -1.265 1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.732 -3.752 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.039 -3.757 1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.335 -3.880 3.751 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.593 -2.294 3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.940 -2.134 4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.693 -1.299 2.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.700 -2.780 3.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.724 -3.003 1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.635 -4.100 2.987 1.00 0.00 H new ATOM 139 N LYS A 9 -5.359 -2.003 -1.889 1.00 0.00 N ATOM 140 CA LYS A 9 -6.483 -2.509 -2.641 1.00 0.00 C ATOM 141 C LYS A 9 -6.003 -3.017 -4.006 1.00 0.00 C ATOM 142 O LYS A 9 -6.540 -3.972 -4.557 1.00 0.00 O ATOM 143 CB LYS A 9 -7.512 -1.393 -2.798 1.00 0.00 C ATOM 144 CG LYS A 9 -8.809 -1.790 -3.460 1.00 0.00 C ATOM 145 CD LYS A 9 -9.769 -0.625 -3.439 1.00 0.00 C ATOM 146 CE LYS A 9 -11.105 -0.985 -4.040 1.00 0.00 C ATOM 147 NZ LYS A 9 -12.064 0.128 -3.926 1.00 0.00 N ATOM 0 H LYS A 9 -5.251 -0.990 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.947 -3.344 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.737 -0.990 -1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.061 -0.587 -3.377 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.623 -2.102 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.246 -2.643 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.912 -0.291 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.337 0.211 -3.989 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.974 -1.248 -5.090 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.506 -1.865 -3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.972 -0.152 -4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.206 0.362 -2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.691 0.960 -4.426 1.00 0.00 H new ATOM 161 N ARG A 10 -4.976 -2.377 -4.519 1.00 0.00 N ATOM 162 CA ARG A 10 -4.392 -2.729 -5.795 1.00 0.00 C ATOM 163 C ARG A 10 -3.494 -3.946 -5.637 1.00 0.00 C ATOM 164 O ARG A 10 -3.387 -4.784 -6.541 1.00 0.00 O ATOM 165 CB ARG A 10 -3.574 -1.558 -6.304 1.00 0.00 C ATOM 166 CG ARG A 10 -3.247 -1.614 -7.776 1.00 0.00 C ATOM 167 CD ARG A 10 -2.636 -0.308 -8.202 1.00 0.00 C ATOM 168 NE ARG A 10 -3.512 0.829 -7.850 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.093 2.064 -7.537 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.813 2.397 -7.691 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.967 2.973 -7.105 1.00 0.00 N ATOM 0 H ARG A 10 -4.518 -1.590 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.185 -2.964 -6.505 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.118 -0.636 -6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.643 -1.509 -5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.556 -2.433 -7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.150 -1.811 -8.353 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.664 -0.184 -7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.462 -0.318 -9.278 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.518 0.661 -7.845 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.147 1.712 -8.048 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.498 3.337 -7.452 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.953 2.729 -7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.650 3.913 -6.867 1.00 0.00 H new ATOM 185 N TYR A 11 -2.850 -4.035 -4.492 1.00 0.00 N ATOM 186 CA TYR A 11 -1.957 -5.128 -4.184 1.00 0.00 C ATOM 187 C TYR A 11 -2.418 -5.838 -2.889 1.00 0.00 C ATOM 188 O TYR A 11 -1.863 -5.585 -1.810 1.00 0.00 O ATOM 189 CB TYR A 11 -0.513 -4.620 -3.980 1.00 0.00 C ATOM 190 CG TYR A 11 0.069 -3.751 -5.091 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.839 -4.296 -6.108 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.121 -2.374 -5.085 1.00 0.00 C ATOM 193 CE1 TYR A 11 1.404 -3.491 -7.084 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.422 -1.569 -6.057 1.00 0.00 C ATOM 195 CZ TYR A 11 1.188 -2.129 -7.056 1.00 0.00 C ATOM 196 OH TYR A 11 1.773 -1.324 -8.006 1.00 0.00 O ATOM 0 H TYR A 11 -2.933 -3.345 -3.745 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.978 -5.824 -5.023 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.480 -4.052 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.137 -5.485 -3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.000 -5.363 -6.140 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.709 -1.926 -4.298 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.011 -3.928 -7.863 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.249 -0.503 -6.038 1.00 0.00 H new ATOM 0 HH TYR A 11 1.519 -0.391 -7.845 1.00 0.00 H new ATOM 206 N PRO A 12 -3.474 -6.682 -2.953 1.00 0.00 N ATOM 207 CA PRO A 12 -3.992 -7.389 -1.780 1.00 0.00 C ATOM 208 C PRO A 12 -3.237 -8.692 -1.493 1.00 0.00 C ATOM 209 O PRO A 12 -3.386 -9.293 -0.418 1.00 0.00 O ATOM 210 CB PRO A 12 -5.455 -7.695 -2.162 1.00 0.00 C ATOM 211 CG PRO A 12 -5.654 -7.099 -3.523 1.00 0.00 C ATOM 212 CD PRO A 12 -4.292 -6.971 -4.125 1.00 0.00 C ATOM 0 HA PRO A 12 -3.885 -6.794 -0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.640 -8.769 -2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.147 -7.261 -1.440 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.293 -7.734 -4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.142 -6.127 -3.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.979 -7.887 -4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.245 -6.171 -4.864 1.00 0.00 H new ATOM 220 N ASN A 13 -2.449 -9.138 -2.443 1.00 0.00 N ATOM 221 CA ASN A 13 -1.679 -10.358 -2.259 1.00 0.00 C ATOM 222 C ASN A 13 -0.333 -10.016 -1.707 1.00 0.00 C ATOM 223 O ASN A 13 0.216 -10.741 -0.888 1.00 0.00 O ATOM 224 CB ASN A 13 -1.517 -11.165 -3.557 1.00 0.00 C ATOM 225 CG ASN A 13 -2.821 -11.682 -4.118 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.771 -11.949 -3.386 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.875 -11.838 -5.416 1.00 0.00 N ATOM 0 H ASN A 13 -2.321 -8.683 -3.347 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.232 -10.987 -1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.033 -10.538 -4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.853 -12.009 -3.369 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.726 -12.192 -5.852 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.066 -11.606 -5.992 1.00 0.00 H new ATOM 234 N CYS A 14 0.189 -8.910 -2.147 1.00 0.00 N ATOM 235 CA CYS A 14 1.470 -8.429 -1.695 1.00 0.00 C ATOM 236 C CYS A 14 1.296 -7.610 -0.419 1.00 0.00 C ATOM 237 O CYS A 14 0.180 -7.478 0.094 1.00 0.00 O ATOM 238 CB CYS A 14 2.118 -7.582 -2.787 1.00 0.00 C ATOM 239 SG CYS A 14 2.355 -8.455 -4.376 1.00 0.00 S ATOM 0 H CYS A 14 -0.262 -8.308 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 14 2.118 -9.278 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.502 -6.699 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.086 -7.230 -2.431 1.00 0.00 H new ATOM 244 N GLU A 15 2.380 -7.107 0.105 1.00 0.00 N ATOM 245 CA GLU A 15 2.358 -6.279 1.285 1.00 0.00 C ATOM 246 C GLU A 15 2.913 -4.917 0.929 1.00 0.00 C ATOM 247 O GLU A 15 4.079 -4.802 0.541 1.00 0.00 O ATOM 248 CB GLU A 15 3.230 -6.899 2.368 1.00 0.00 C ATOM 249 CG GLU A 15 2.784 -8.265 2.836 1.00 0.00 C ATOM 250 CD GLU A 15 3.776 -8.884 3.772 1.00 0.00 C ATOM 251 OE1 GLU A 15 4.618 -9.678 3.312 1.00 0.00 O ATOM 252 OE2 GLU A 15 3.764 -8.570 4.985 1.00 0.00 O ATOM 0 H GLU A 15 3.313 -7.260 -0.277 1.00 0.00 H new ATOM 0 HA GLU A 15 1.335 -6.192 1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.251 -6.974 1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.253 -6.226 3.225 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.818 -8.181 3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.643 -8.916 1.974 1.00 0.00 H new ATOM 259 N VAL A 16 2.099 -3.906 0.986 1.00 0.00 N ATOM 260 CA VAL A 16 2.591 -2.585 0.735 1.00 0.00 C ATOM 261 C VAL A 16 2.929 -1.890 2.044 1.00 0.00 C ATOM 262 O VAL A 16 2.075 -1.681 2.916 1.00 0.00 O ATOM 263 CB VAL A 16 1.671 -1.713 -0.197 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.294 -1.478 0.389 1.00 0.00 C ATOM 265 CG2 VAL A 16 2.343 -0.388 -0.547 1.00 0.00 C ATOM 0 H VAL A 16 1.104 -3.968 1.201 1.00 0.00 H new ATOM 0 HA VAL A 16 3.508 -2.700 0.158 1.00 0.00 H new ATOM 0 HB VAL A 16 1.529 -2.286 -1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.295 -0.871 -0.298 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.203 -2.435 0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.388 -0.959 1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.685 0.194 -1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.543 0.171 0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.281 -0.582 -1.066 1.00 0.00 H new ATOM 275 N ARG A 17 4.181 -1.590 2.195 1.00 0.00 N ATOM 276 CA ARG A 17 4.678 -0.929 3.360 1.00 0.00 C ATOM 277 C ARG A 17 4.469 0.534 3.202 1.00 0.00 C ATOM 278 O ARG A 17 5.081 1.168 2.345 1.00 0.00 O ATOM 279 CB ARG A 17 6.165 -1.208 3.570 1.00 0.00 C ATOM 280 CG ARG A 17 6.500 -2.663 3.784 1.00 0.00 C ATOM 281 CD ARG A 17 5.830 -3.219 5.026 1.00 0.00 C ATOM 282 NE ARG A 17 6.260 -2.526 6.251 1.00 0.00 N ATOM 283 CZ ARG A 17 5.555 -2.491 7.390 1.00 0.00 C ATOM 284 NH1 ARG A 17 4.355 -3.051 7.446 1.00 0.00 N ATOM 285 NH2 ARG A 17 6.048 -1.887 8.465 1.00 0.00 N ATOM 0 H ARG A 17 4.898 -1.801 1.501 1.00 0.00 H new ATOM 0 HA ARG A 17 4.140 -1.305 4.230 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.717 -0.844 2.703 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.512 -0.637 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.187 -3.240 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.580 -2.778 3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.748 -3.132 4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.057 -4.281 5.114 1.00 0.00 H new ATOM 0 HE ARG A 17 7.156 -2.039 6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.967 -3.509 6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.819 -3.024 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.967 -1.447 8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.507 -1.863 9.330 1.00 0.00 H new ATOM 299 N CYS A 18 3.585 1.051 3.967 1.00 0.00 N ATOM 300 CA CYS A 18 3.322 2.452 3.953 1.00 0.00 C ATOM 301 C CYS A 18 4.150 3.083 5.038 1.00 0.00 C ATOM 302 O CYS A 18 3.906 2.862 6.226 1.00 0.00 O ATOM 303 CB CYS A 18 1.828 2.716 4.169 1.00 0.00 C ATOM 304 SG CYS A 18 0.749 1.915 2.920 1.00 0.00 S ATOM 0 H CYS A 18 3.017 0.519 4.626 1.00 0.00 H new ATOM 0 HA CYS A 18 3.587 2.884 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.545 2.362 5.161 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.652 3.792 4.152 1.00 0.00 H new ATOM 309 N ASP A 19 5.139 3.811 4.643 1.00 0.00 N ATOM 310 CA ASP A 19 6.050 4.445 5.559 1.00 0.00 C ATOM 311 C ASP A 19 6.127 5.924 5.208 1.00 0.00 C ATOM 312 O ASP A 19 6.952 6.340 4.402 1.00 0.00 O ATOM 313 CB ASP A 19 7.435 3.768 5.464 1.00 0.00 C ATOM 314 CG ASP A 19 8.438 4.259 6.484 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.364 3.823 7.651 1.00 0.00 O ATOM 316 OD2 ASP A 19 9.372 5.017 6.121 1.00 0.00 O ATOM 0 H ASP A 19 5.348 3.990 3.661 1.00 0.00 H new ATOM 0 HA ASP A 19 5.702 4.342 6.587 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.310 2.692 5.584 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.839 3.933 4.465 1.00 0.00 H new HETATM 321 N DPR A 20 5.212 6.736 5.751 1.00 0.00 N HETATM 322 CA DPR A 20 5.108 8.166 5.419 1.00 0.00 C HETATM 323 CB DPR A 20 3.969 8.641 6.319 1.00 0.00 C HETATM 324 CG DPR A 20 4.008 7.677 7.423 1.00 0.00 C HETATM 325 CD DPR A 20 4.216 6.369 6.763 1.00 0.00 C HETATM 326 C DPR A 20 4.740 8.370 3.951 1.00 0.00 C HETATM 327 O DPR A 20 3.699 7.887 3.488 1.00 0.00 O HETATM 0 HG3 DPR A 20 4.815 7.903 8.120 1.00 0.00 H new HETATM 0 HG2 DPR A 20 3.080 7.690 7.995 1.00 0.00 H new HETATM 0 HD3 DPR A 20 3.300 5.978 6.320 1.00 0.00 H new HETATM 0 HD2 DPR A 20 4.586 5.611 7.453 1.00 0.00 H new HETATM 0 HB3 DPR A 20 4.127 9.662 6.667 1.00 0.00 H new HETATM 0 HB2 DPR A 20 3.010 8.625 5.801 1.00 0.00 H new HETATM 0 HA DPR A 20 6.044 8.704 5.569 1.00 0.00 H new ATOM 335 N PRO A 21 5.589 9.074 3.197 1.00 0.00 N ATOM 336 CA PRO A 21 5.387 9.280 1.769 1.00 0.00 C ATOM 337 C PRO A 21 5.945 8.111 0.952 1.00 0.00 C ATOM 338 O PRO A 21 5.905 8.120 -0.295 1.00 0.00 O ATOM 339 CB PRO A 21 6.198 10.544 1.498 1.00 0.00 C ATOM 340 CG PRO A 21 7.324 10.487 2.475 1.00 0.00 C ATOM 341 CD PRO A 21 6.805 9.762 3.687 1.00 0.00 C ATOM 0 HA PRO A 21 4.335 9.358 1.495 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.565 10.567 0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.594 11.440 1.641 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.181 9.965 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.660 11.490 2.738 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.537 9.053 4.072 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.574 10.453 4.497 1.00 0.00 H new ATOM 349 N ARG A 22 6.472 7.119 1.650 1.00 0.00 N ATOM 350 CA ARG A 22 7.066 5.964 1.010 1.00 0.00 C ATOM 351 C ARG A 22 6.080 4.842 1.020 1.00 0.00 C ATOM 352 O ARG A 22 5.615 4.437 2.082 1.00 0.00 O ATOM 353 CB ARG A 22 8.283 5.475 1.780 1.00 0.00 C ATOM 354 CG ARG A 22 9.392 6.470 1.976 1.00 0.00 C ATOM 355 CD ARG A 22 10.430 5.891 2.923 1.00 0.00 C ATOM 356 NE ARG A 22 11.007 4.638 2.413 1.00 0.00 N ATOM 357 CZ ARG A 22 11.234 3.540 3.145 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.854 3.482 4.418 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.812 2.483 2.585 1.00 0.00 N ATOM 0 H ARG A 22 6.499 7.094 2.669 1.00 0.00 H new ATOM 0 HA ARG A 22 7.352 6.255 -0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.952 5.134 2.761 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.690 4.607 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.852 6.711 1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.993 7.400 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.226 6.620 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.972 5.709 3.895 1.00 0.00 H new ATOM 0 HE ARG A 22 11.254 4.603 1.424 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.384 4.279 4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.032 2.640 4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.081 2.510 1.601 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.987 1.644 3.139 1.00 0.00 H new ATOM 373 N TYR A 23 5.739 4.352 -0.114 1.00 0.00 N ATOM 374 CA TYR A 23 4.896 3.208 -0.171 1.00 0.00 C ATOM 375 C TYR A 23 5.625 2.171 -0.976 1.00 0.00 C ATOM 376 O TYR A 23 5.781 2.305 -2.191 1.00 0.00 O ATOM 377 CB TYR A 23 3.541 3.561 -0.788 1.00 0.00 C ATOM 378 CG TYR A 23 2.860 4.736 -0.106 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.832 5.984 -0.700 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.293 4.601 1.144 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.261 7.065 -0.066 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.711 5.673 1.784 1.00 0.00 C ATOM 383 CZ TYR A 23 1.703 6.902 1.176 1.00 0.00 C ATOM 384 OH TYR A 23 1.151 7.975 1.821 1.00 0.00 O ATOM 0 H TYR A 23 6.029 4.723 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 23 4.682 2.826 0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.679 3.793 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.887 2.690 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.266 6.114 -1.680 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.306 3.637 1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.253 8.034 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.264 5.546 2.759 1.00 0.00 H new ATOM 0 HH TYR A 23 1.750 8.269 2.539 1.00 0.00 H new ATOM 394 N GLU A 24 6.086 1.159 -0.300 1.00 0.00 N ATOM 395 CA GLU A 24 6.907 0.146 -0.907 1.00 0.00 C ATOM 396 C GLU A 24 6.146 -1.153 -0.959 1.00 0.00 C ATOM 397 O GLU A 24 5.799 -1.715 0.073 1.00 0.00 O ATOM 398 CB GLU A 24 8.182 -0.052 -0.089 1.00 0.00 C ATOM 399 CG GLU A 24 9.033 1.199 0.110 1.00 0.00 C ATOM 400 CD GLU A 24 9.590 1.771 -1.173 1.00 0.00 C ATOM 401 OE1 GLU A 24 9.296 2.938 -1.510 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.365 1.078 -1.854 1.00 0.00 O ATOM 0 H GLU A 24 5.904 1.010 0.692 1.00 0.00 H new ATOM 0 HA GLU A 24 7.171 0.461 -1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.908 -0.444 0.890 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.792 -0.812 -0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.431 1.961 0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.860 0.961 0.779 1.00 0.00 H new ATOM 409 N VAL A 25 5.887 -1.631 -2.128 1.00 0.00 N ATOM 410 CA VAL A 25 5.138 -2.851 -2.271 1.00 0.00 C ATOM 411 C VAL A 25 6.069 -4.060 -2.382 1.00 0.00 C ATOM 412 O VAL A 25 6.914 -4.155 -3.278 1.00 0.00 O ATOM 413 CB VAL A 25 4.105 -2.798 -3.435 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.768 -2.515 -4.772 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.291 -4.080 -3.491 1.00 0.00 C ATOM 0 H VAL A 25 6.180 -1.201 -3.006 1.00 0.00 H new ATOM 0 HA VAL A 25 4.550 -2.967 -1.361 1.00 0.00 H new ATOM 0 HB VAL A 25 3.428 -1.968 -3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.010 -2.487 -5.555 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.280 -1.554 -4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.490 -3.301 -4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.576 -4.021 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.958 -4.928 -3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.755 -4.212 -2.551 1.00 0.00 H new ATOM 425 N HIS A 26 5.939 -4.948 -1.448 1.00 0.00 N ATOM 426 CA HIS A 26 6.749 -6.129 -1.395 1.00 0.00 C ATOM 427 C HIS A 26 5.902 -7.336 -1.700 1.00 0.00 C ATOM 428 O HIS A 26 4.833 -7.523 -1.110 1.00 0.00 O ATOM 429 CB HIS A 26 7.415 -6.273 -0.025 1.00 0.00 C ATOM 430 CG HIS A 26 8.412 -5.190 0.301 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.780 -5.377 0.316 1.00 0.00 N ATOM 432 CD2 HIS A 26 8.213 -3.895 0.646 1.00 0.00 C ATOM 433 CE1 HIS A 26 10.355 -4.218 0.656 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.444 -3.286 0.870 1.00 0.00 N ATOM 0 H HIS A 26 5.260 -4.875 -0.690 1.00 0.00 H new ATOM 0 HA HIS A 26 7.538 -6.047 -2.142 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.641 -6.280 0.742 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.918 -7.239 0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.251 -3.412 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.421 -4.065 0.744 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.609 -2.317 1.144 1.00 0.00 H new ATOM 442 N CYS A 27 6.344 -8.124 -2.625 1.00 0.00 N ATOM 443 CA CYS A 27 5.629 -9.299 -3.010 1.00 0.00 C ATOM 444 C CYS A 27 6.446 -10.518 -2.650 1.00 0.00 C ATOM 445 O CYS A 27 6.346 -10.974 -1.497 1.00 0.00 O ATOM 446 CB CYS A 27 5.297 -9.261 -4.502 1.00 0.00 C ATOM 447 SG CYS A 27 4.206 -7.870 -4.983 1.00 0.00 S ATOM 448 OXT CYS A 27 7.234 -11.005 -3.483 1.00 0.00 O ATOM 0 H CYS A 27 7.213 -7.972 -3.137 1.00 0.00 H new ATOM 0 HA CYS A 27 4.682 -9.346 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.225 -9.195 -5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.818 -10.199 -4.782 1.00 0.00 H new TER 453 CYS A 27