USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 Single : A 4 LYS NZ :NH3+ -162:sc= -0.025 (180deg=-0.419) USER MOD Single : A 10 SER OG : rot 180:sc= 0.396 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0604 (180deg=-0.488) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.0593 F(o=-0.64,f=-0.059) USER MOD Single : A 32 LYS NZ :NH3+ 152:sc= -0.136 (180deg=-0.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.806 2.384 4.969 1.00 0.00 N ATOM 13 CA CYS A 2 -7.803 2.268 3.918 1.00 0.00 C ATOM 14 C CYS A 2 -6.505 1.695 4.476 1.00 0.00 C ATOM 15 O CYS A 2 -6.346 1.564 5.689 1.00 0.00 O ATOM 16 CB CYS A 2 -7.519 3.640 3.304 1.00 0.00 C ATOM 17 SG CYS A 2 -6.691 4.681 4.535 1.00 0.00 S ATOM 0 HA CYS A 2 -8.193 1.597 3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.892 3.533 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.449 4.107 2.981 1.00 0.00 H new ATOM 22 N ALA A 3 -5.582 1.355 3.584 1.00 0.00 N ATOM 23 CA ALA A 3 -4.301 0.799 4.001 1.00 0.00 C ATOM 24 C ALA A 3 -3.236 1.891 4.061 1.00 0.00 C ATOM 25 O ALA A 3 -3.111 2.698 3.141 1.00 0.00 O ATOM 26 CB ALA A 3 -3.861 -0.290 3.024 1.00 0.00 C ATOM 0 H ALA A 3 -5.695 1.454 2.575 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.421 0.368 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.903 -0.700 3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.607 -1.084 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.759 0.136 2.026 1.00 0.00 H new ATOM 32 N LYS A 4 -2.472 1.908 5.150 1.00 0.00 N ATOM 33 CA LYS A 4 -1.419 2.902 5.329 1.00 0.00 C ATOM 34 C LYS A 4 -0.059 2.315 4.964 1.00 0.00 C ATOM 35 O LYS A 4 0.028 1.228 4.391 1.00 0.00 O ATOM 36 CB LYS A 4 -1.389 3.379 6.783 1.00 0.00 C ATOM 37 CG LYS A 4 -2.710 4.070 7.122 1.00 0.00 C ATOM 38 CD LYS A 4 -2.682 4.538 8.579 1.00 0.00 C ATOM 39 CE LYS A 4 -4.026 5.171 8.938 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.245 6.388 8.107 1.00 0.00 N ATOM 0 H LYS A 4 -2.563 1.246 5.920 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.631 3.745 4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.227 2.533 7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.557 4.067 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.869 4.920 6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.542 3.384 6.965 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.477 3.695 9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.878 5.259 8.725 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.832 4.456 8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.045 5.433 9.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.982 6.978 8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.359 6.930 8.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.547 6.107 7.152 1.00 0.00 H new ATOM 54 N GLU A 5 1.004 3.039 5.296 1.00 0.00 N ATOM 55 CA GLU A 5 2.351 2.575 4.994 1.00 0.00 C ATOM 56 C GLU A 5 2.685 1.322 5.797 1.00 0.00 C ATOM 57 O GLU A 5 2.542 1.297 7.020 1.00 0.00 O ATOM 58 CB GLU A 5 3.363 3.678 5.309 1.00 0.00 C ATOM 59 CG GLU A 5 4.771 3.219 4.913 1.00 0.00 C ATOM 60 CD GLU A 5 5.776 4.334 5.181 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.361 5.379 5.655 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.947 4.126 4.910 1.00 0.00 O ATOM 0 H GLU A 5 0.960 3.941 5.770 1.00 0.00 H new ATOM 0 HA GLU A 5 2.401 2.329 3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.102 4.588 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.334 3.918 6.372 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.045 2.328 5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.790 2.946 3.858 1.00 0.00 H new ATOM 69 N GLY A 6 3.142 0.289 5.096 1.00 0.00 N ATOM 70 CA GLY A 6 3.505 -0.966 5.740 1.00 0.00 C ATOM 71 C GLY A 6 2.292 -1.880 5.887 1.00 0.00 C ATOM 72 O GLY A 6 2.418 -3.031 6.304 1.00 0.00 O ATOM 0 H GLY A 6 3.269 0.297 4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.274 -1.469 5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.933 -0.764 6.722 1.00 0.00 H new ATOM 76 N GLU A 7 1.115 -1.361 5.542 1.00 0.00 N ATOM 77 CA GLU A 7 -0.111 -2.146 5.644 1.00 0.00 C ATOM 78 C GLU A 7 -0.386 -2.874 4.337 1.00 0.00 C ATOM 79 O GLU A 7 0.005 -2.415 3.264 1.00 0.00 O ATOM 80 CB GLU A 7 -1.296 -1.245 5.995 1.00 0.00 C ATOM 81 CG GLU A 7 -1.084 -0.645 7.386 1.00 0.00 C ATOM 82 CD GLU A 7 -2.302 0.178 7.790 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.241 0.230 7.014 1.00 0.00 O ATOM 84 OE2 GLU A 7 -2.278 0.746 8.869 1.00 0.00 O ATOM 0 H GLU A 7 0.986 -0.411 5.193 1.00 0.00 H new ATOM 0 HA GLU A 7 0.020 -2.882 6.438 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.394 -0.450 5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.223 -1.819 5.972 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.915 -1.440 8.112 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.193 -0.017 7.388 1.00 0.00 H new ATOM 91 N VAL A 8 -1.047 -4.019 4.436 1.00 0.00 N ATOM 92 CA VAL A 8 -1.354 -4.814 3.255 1.00 0.00 C ATOM 93 C VAL A 8 -2.212 -4.023 2.275 1.00 0.00 C ATOM 94 O VAL A 8 -3.116 -3.298 2.688 1.00 0.00 O ATOM 95 CB VAL A 8 -2.084 -6.097 3.655 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.539 -6.839 2.395 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.141 -6.993 4.458 1.00 0.00 C ATOM 0 H VAL A 8 -1.379 -4.416 5.315 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.413 -5.070 2.768 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.952 -5.845 4.264 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.059 -7.754 2.679 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.212 -6.202 1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.670 -7.090 1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.662 -7.907 4.743 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.272 -7.245 3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.815 -6.467 5.355 1.00 0.00 H new ATOM 107 N CYS A 9 -1.927 -4.160 0.974 1.00 0.00 N ATOM 108 CA CYS A 9 -2.694 -3.437 -0.038 1.00 0.00 C ATOM 109 C CYS A 9 -3.189 -4.394 -1.114 1.00 0.00 C ATOM 110 O CYS A 9 -2.711 -5.523 -1.223 1.00 0.00 O ATOM 111 CB CYS A 9 -1.825 -2.349 -0.674 1.00 0.00 C ATOM 112 SG CYS A 9 -0.440 -3.114 -1.551 1.00 0.00 S ATOM 0 H CYS A 9 -1.184 -4.754 0.606 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.555 -2.974 0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.420 -1.751 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.452 -1.672 0.094 1.00 0.00 H new ATOM 117 N SER A 10 -4.157 -3.939 -1.902 1.00 0.00 N ATOM 118 CA SER A 10 -4.718 -4.769 -2.961 1.00 0.00 C ATOM 119 C SER A 10 -5.316 -6.044 -2.380 1.00 0.00 C ATOM 120 O SER A 10 -5.815 -6.049 -1.256 1.00 0.00 O ATOM 121 CB SER A 10 -3.633 -5.129 -3.969 1.00 0.00 C ATOM 122 OG SER A 10 -4.239 -5.633 -5.151 1.00 0.00 O ATOM 0 H SER A 10 -4.567 -3.008 -1.829 1.00 0.00 H new ATOM 0 HA SER A 10 -5.506 -4.205 -3.461 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.031 -4.251 -4.201 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.960 -5.874 -3.545 1.00 0.00 H new ATOM 0 HG SER A 10 -3.544 -5.864 -5.802 1.00 0.00 H new ATOM 128 N TRP A 11 -5.262 -7.124 -3.152 1.00 0.00 N ATOM 129 CA TRP A 11 -5.805 -8.398 -2.702 1.00 0.00 C ATOM 130 C TRP A 11 -7.217 -8.220 -2.163 1.00 0.00 C ATOM 131 O TRP A 11 -7.735 -9.084 -1.453 1.00 0.00 O ATOM 132 CB TRP A 11 -4.914 -8.994 -1.614 1.00 0.00 C ATOM 133 CG TRP A 11 -4.306 -10.266 -2.105 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.987 -10.560 -2.083 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.973 -11.416 -2.694 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.802 -11.825 -2.610 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.997 -12.393 -3.005 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.316 -11.704 -2.982 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.346 -13.615 -3.582 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.673 -12.933 -3.564 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.688 -13.886 -3.863 1.00 0.00 C ATOM 0 H TRP A 11 -4.851 -7.142 -4.085 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.837 -9.076 -3.555 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.131 -8.286 -1.343 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.499 -9.183 -0.714 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.205 -9.913 -1.714 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.894 -12.282 -2.696 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.081 -10.976 -2.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.584 -14.346 -3.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.710 -13.144 -3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.967 -14.829 -4.310 1.00 0.00 H new ATOM 152 N GLY A 12 -7.838 -7.095 -2.505 1.00 0.00 N ATOM 153 CA GLY A 12 -9.197 -6.812 -2.051 1.00 0.00 C ATOM 154 C GLY A 12 -9.240 -5.563 -1.176 1.00 0.00 C ATOM 155 O GLY A 12 -10.298 -5.186 -0.670 1.00 0.00 O ATOM 0 H GLY A 12 -7.426 -6.369 -3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.850 -6.677 -2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.581 -7.665 -1.491 1.00 0.00 H new ATOM 159 N LYS A 13 -8.086 -4.926 -1.005 1.00 0.00 N ATOM 160 CA LYS A 13 -7.993 -3.715 -0.191 1.00 0.00 C ATOM 161 C LYS A 13 -7.338 -2.586 -0.982 1.00 0.00 C ATOM 162 O LYS A 13 -6.514 -2.839 -1.861 1.00 0.00 O ATOM 163 CB LYS A 13 -7.172 -3.997 1.066 1.00 0.00 C ATOM 164 CG LYS A 13 -7.864 -5.082 1.892 1.00 0.00 C ATOM 165 CD LYS A 13 -6.979 -5.493 3.077 1.00 0.00 C ATOM 166 CE LYS A 13 -6.923 -4.364 4.112 1.00 0.00 C ATOM 167 NZ LYS A 13 -6.298 -4.871 5.365 1.00 0.00 N ATOM 0 H LYS A 13 -7.203 -5.226 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.001 -3.410 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.167 -4.318 0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.066 -3.087 1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.824 -4.715 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.071 -5.950 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.373 -6.399 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.973 -5.725 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.348 -3.525 3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.928 -3.994 4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.259 -4.106 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.864 -5.659 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.334 -5.203 5.162 1.00 0.00 H new ATOM 181 N LYS A 14 -7.706 -1.344 -0.666 1.00 0.00 N ATOM 182 CA LYS A 14 -7.149 -0.191 -1.358 1.00 0.00 C ATOM 183 C LYS A 14 -6.345 0.666 -0.390 1.00 0.00 C ATOM 184 O LYS A 14 -6.814 1.016 0.692 1.00 0.00 O ATOM 185 CB LYS A 14 -8.283 0.639 -1.965 1.00 0.00 C ATOM 186 CG LYS A 14 -9.021 -0.188 -3.023 1.00 0.00 C ATOM 187 CD LYS A 14 -10.148 0.652 -3.632 1.00 0.00 C ATOM 188 CE LYS A 14 -10.905 -0.180 -4.671 1.00 0.00 C ATOM 189 NZ LYS A 14 -9.985 -0.529 -5.790 1.00 0.00 N ATOM 0 H LYS A 14 -8.384 -1.116 0.061 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.488 -0.539 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.977 0.950 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.881 1.547 -2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.327 -0.505 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.430 -1.093 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.831 0.984 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.737 1.547 -4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.297 -1.087 -4.211 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.760 0.381 -5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.542 -0.800 -6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.392 0.294 -6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.378 -1.324 -5.505 1.00 0.00 H new ATOM 203 N CYS A 15 -5.127 0.996 -0.786 1.00 0.00 N ATOM 204 CA CYS A 15 -4.260 1.805 0.051 1.00 0.00 C ATOM 205 C CYS A 15 -4.717 3.258 0.023 1.00 0.00 C ATOM 206 O CYS A 15 -5.136 3.766 -1.019 1.00 0.00 O ATOM 207 CB CYS A 15 -2.826 1.694 -0.453 1.00 0.00 C ATOM 208 SG CYS A 15 -1.666 2.177 0.845 1.00 0.00 S ATOM 0 H CYS A 15 -4.718 0.717 -1.678 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.308 1.446 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.623 0.671 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.690 2.331 -1.327 1.00 0.00 H new ATOM 213 N CYS A 16 -4.643 3.921 1.168 1.00 0.00 N ATOM 214 CA CYS A 16 -5.063 5.312 1.264 1.00 0.00 C ATOM 215 C CYS A 16 -4.438 6.151 0.157 1.00 0.00 C ATOM 216 O CYS A 16 -5.062 7.077 -0.362 1.00 0.00 O ATOM 217 CB CYS A 16 -4.671 5.877 2.628 1.00 0.00 C ATOM 218 SG CYS A 16 -6.169 6.351 3.525 1.00 0.00 S ATOM 0 H CYS A 16 -4.298 3.521 2.040 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.146 5.351 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.112 5.134 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.018 6.741 2.504 1.00 0.00 H new ATOM 223 N ASP A 17 -3.206 5.821 -0.204 1.00 0.00 N ATOM 224 CA ASP A 17 -2.508 6.553 -1.255 1.00 0.00 C ATOM 225 C ASP A 17 -1.792 5.596 -2.202 1.00 0.00 C ATOM 226 O ASP A 17 -0.610 5.317 -2.033 1.00 0.00 O ATOM 227 CB ASP A 17 -1.493 7.509 -0.630 1.00 0.00 C ATOM 228 CG ASP A 17 -2.211 8.686 0.019 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.396 8.845 -0.233 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.570 9.411 0.759 1.00 0.00 O ATOM 0 H ASP A 17 -2.671 5.058 0.211 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.244 7.119 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.896 6.982 0.114 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.804 7.870 -1.394 1.00 0.00 H new ATOM 235 N LEU A 18 -2.511 5.106 -3.201 1.00 0.00 N ATOM 236 CA LEU A 18 -1.927 4.186 -4.173 1.00 0.00 C ATOM 237 C LEU A 18 -0.949 4.913 -5.091 1.00 0.00 C ATOM 238 O LEU A 18 -0.106 4.288 -5.735 1.00 0.00 O ATOM 239 CB LEU A 18 -3.038 3.539 -5.003 1.00 0.00 C ATOM 240 CG LEU A 18 -3.793 2.517 -4.144 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.157 2.238 -4.768 1.00 0.00 C ATOM 242 CD2 LEU A 18 -3.006 1.196 -4.071 1.00 0.00 C ATOM 0 H LEU A 18 -3.494 5.327 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.379 3.414 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.726 4.302 -5.367 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.613 3.049 -5.879 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.912 2.925 -3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.694 1.512 -4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.730 3.164 -4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.022 1.839 -5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.553 0.480 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.879 0.792 -5.075 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.027 1.380 -3.628 1.00 0.00 H new ATOM 254 N ASP A 19 -1.075 6.230 -5.158 1.00 0.00 N ATOM 255 CA ASP A 19 -0.203 7.029 -6.010 1.00 0.00 C ATOM 256 C ASP A 19 1.179 7.206 -5.387 1.00 0.00 C ATOM 257 O ASP A 19 2.197 6.995 -6.045 1.00 0.00 O ATOM 258 CB ASP A 19 -0.830 8.401 -6.243 1.00 0.00 C ATOM 259 CG ASP A 19 0.039 9.215 -7.193 1.00 0.00 C ATOM 260 OD1 ASP A 19 1.139 8.774 -7.484 1.00 0.00 O ATOM 261 OD2 ASP A 19 -0.407 10.269 -7.615 1.00 0.00 O ATOM 0 H ASP A 19 -1.768 6.767 -4.636 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.086 6.503 -6.957 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.831 8.287 -6.660 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.938 8.927 -5.294 1.00 0.00 H new ATOM 266 N ASN A 20 1.207 7.606 -4.120 1.00 0.00 N ATOM 267 CA ASN A 20 2.476 7.822 -3.431 1.00 0.00 C ATOM 268 C ASN A 20 3.061 6.506 -2.947 1.00 0.00 C ATOM 269 O ASN A 20 4.236 6.444 -2.594 1.00 0.00 O ATOM 270 CB ASN A 20 2.265 8.762 -2.240 1.00 0.00 C ATOM 271 CG ASN A 20 1.842 10.136 -2.722 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.494 10.730 -3.581 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.769 10.669 -2.217 1.00 0.00 N ATOM 0 H ASN A 20 0.377 7.786 -3.555 1.00 0.00 H new ATOM 0 HA ASN A 20 3.176 8.273 -4.134 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.505 8.352 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.186 8.840 -1.662 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.460 11.588 -2.532 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.237 10.168 -1.506 1.00 0.00 H new ATOM 280 N PHE A 21 2.244 5.457 -2.938 1.00 0.00 N ATOM 281 CA PHE A 21 2.701 4.145 -2.493 1.00 0.00 C ATOM 282 C PHE A 21 2.416 3.093 -3.556 1.00 0.00 C ATOM 283 O PHE A 21 1.536 3.271 -4.396 1.00 0.00 O ATOM 284 CB PHE A 21 2.000 3.757 -1.194 1.00 0.00 C ATOM 285 CG PHE A 21 2.362 4.740 -0.107 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.828 6.034 -0.123 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.220 4.354 0.929 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.155 6.942 0.888 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.546 5.262 1.940 1.00 0.00 C ATOM 290 CZ PHE A 21 3.015 6.557 1.920 1.00 0.00 C ATOM 0 H PHE A 21 1.268 5.489 -3.232 1.00 0.00 H new ATOM 0 HA PHE A 21 3.776 4.196 -2.323 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.920 3.745 -1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.293 2.749 -0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.161 6.332 -0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.630 3.355 0.947 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.743 7.940 0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.209 4.964 2.739 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.270 7.258 2.701 1.00 0.00 H new ATOM 300 N TYR A 22 3.173 2.002 -3.520 1.00 0.00 N ATOM 301 CA TYR A 22 3.001 0.927 -4.489 1.00 0.00 C ATOM 302 C TYR A 22 2.839 -0.406 -3.771 1.00 0.00 C ATOM 303 O TYR A 22 3.179 -0.530 -2.590 1.00 0.00 O ATOM 304 CB TYR A 22 4.216 0.855 -5.412 1.00 0.00 C ATOM 305 CG TYR A 22 5.394 0.324 -4.667 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.573 -1.052 -4.502 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.353 1.214 -4.195 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.700 -1.528 -3.865 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.476 0.739 -3.548 1.00 0.00 C ATOM 310 CZ TYR A 22 7.658 -0.637 -3.380 1.00 0.00 C ATOM 311 OH TYR A 22 8.777 -1.120 -2.742 1.00 0.00 O ATOM 0 H TYR A 22 3.909 1.839 -2.833 1.00 0.00 H new ATOM 0 HA TYR A 22 2.107 1.132 -5.078 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.997 0.214 -6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.442 1.846 -5.807 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.830 -1.742 -4.873 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.219 2.277 -4.335 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.841 -2.592 -3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.215 1.431 -3.171 1.00 0.00 H new ATOM 0 HH TYR A 22 9.345 -0.371 -2.466 1.00 0.00 H new ATOM 321 N CYS A 23 2.319 -1.399 -4.490 1.00 0.00 N ATOM 322 CA CYS A 23 2.116 -2.723 -3.916 1.00 0.00 C ATOM 323 C CYS A 23 3.207 -3.703 -4.381 1.00 0.00 C ATOM 324 O CYS A 23 3.221 -4.111 -5.541 1.00 0.00 O ATOM 325 CB CYS A 23 0.748 -3.263 -4.316 1.00 0.00 C ATOM 326 SG CYS A 23 -0.532 -2.349 -3.423 1.00 0.00 S ATOM 0 H CYS A 23 2.033 -1.311 -5.465 1.00 0.00 H new ATOM 0 HA CYS A 23 2.172 -2.629 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.603 -3.160 -5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.681 -4.326 -4.086 1.00 0.00 H new ATOM 331 N PRO A 24 4.109 -4.098 -3.506 1.00 0.00 N ATOM 332 CA PRO A 24 5.204 -5.059 -3.844 1.00 0.00 C ATOM 333 C PRO A 24 4.670 -6.359 -4.436 1.00 0.00 C ATOM 334 O PRO A 24 3.551 -6.778 -4.141 1.00 0.00 O ATOM 335 CB PRO A 24 5.878 -5.340 -2.499 1.00 0.00 C ATOM 336 CG PRO A 24 5.548 -4.179 -1.643 1.00 0.00 C ATOM 337 CD PRO A 24 4.203 -3.658 -2.111 1.00 0.00 C ATOM 0 HA PRO A 24 5.877 -4.646 -4.595 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.510 -6.268 -2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.956 -5.448 -2.615 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.505 -4.472 -0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.312 -3.407 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.389 -4.063 -1.510 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.148 -2.572 -2.032 1.00 0.00 H new ATOM 345 N MET A 25 5.478 -6.987 -5.275 1.00 0.00 N ATOM 346 CA MET A 25 5.075 -8.240 -5.910 1.00 0.00 C ATOM 347 C MET A 25 5.380 -9.427 -5.001 1.00 0.00 C ATOM 348 O MET A 25 6.259 -10.237 -5.293 1.00 0.00 O ATOM 349 CB MET A 25 5.805 -8.414 -7.244 1.00 0.00 C ATOM 350 CG MET A 25 5.528 -7.210 -8.151 1.00 0.00 C ATOM 351 SD MET A 25 3.759 -7.120 -8.525 1.00 0.00 S ATOM 352 CE MET A 25 3.808 -5.597 -9.501 1.00 0.00 C ATOM 0 H MET A 25 6.408 -6.657 -5.533 1.00 0.00 H new ATOM 0 HA MET A 25 4.000 -8.201 -6.089 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.877 -8.512 -7.072 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.476 -9.331 -7.732 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.853 -6.292 -7.662 1.00 0.00 H new ATOM 0 HG3 MET A 25 6.100 -7.299 -9.074 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.802 -5.350 -9.840 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.194 -4.783 -8.887 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.458 -5.739 -10.365 1.00 0.00 H new ATOM 362 N GLU A 26 4.645 -9.523 -3.897 1.00 0.00 N ATOM 363 CA GLU A 26 4.835 -10.605 -2.949 1.00 0.00 C ATOM 364 C GLU A 26 3.487 -11.154 -2.496 1.00 0.00 C ATOM 365 O GLU A 26 2.433 -10.654 -2.890 1.00 0.00 O ATOM 366 CB GLU A 26 5.624 -10.106 -1.737 1.00 0.00 C ATOM 367 CG GLU A 26 7.069 -9.819 -2.155 1.00 0.00 C ATOM 368 CD GLU A 26 7.814 -9.134 -1.015 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.155 -8.663 -0.101 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.032 -9.090 -1.070 1.00 0.00 O ATOM 0 H GLU A 26 3.912 -8.861 -3.641 1.00 0.00 H new ATOM 0 HA GLU A 26 5.395 -11.403 -3.438 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.164 -9.203 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.605 -10.853 -0.944 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.571 -10.749 -2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.081 -9.185 -3.041 1.00 0.00 H new ATOM 377 N PHE A 27 3.535 -12.188 -1.673 1.00 0.00 N ATOM 378 CA PHE A 27 2.319 -12.821 -1.161 1.00 0.00 C ATOM 379 C PHE A 27 1.485 -11.817 -0.370 1.00 0.00 C ATOM 380 O PHE A 27 0.255 -11.814 -0.449 1.00 0.00 O ATOM 381 CB PHE A 27 2.676 -14.012 -0.267 1.00 0.00 C ATOM 382 CG PHE A 27 1.406 -14.702 0.174 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.701 -15.509 -0.727 1.00 0.00 C ATOM 384 CD2 PHE A 27 0.933 -14.537 1.482 1.00 0.00 C ATOM 385 CE1 PHE A 27 -0.476 -16.150 -0.324 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.245 -15.178 1.886 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.949 -15.985 0.984 1.00 0.00 C ATOM 0 H PHE A 27 4.402 -12.612 -1.341 1.00 0.00 H new ATOM 0 HA PHE A 27 1.734 -13.174 -2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.314 -14.710 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.240 -13.673 0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.066 -15.637 -1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.476 -13.916 2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.019 -16.771 -1.021 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.611 -15.050 2.894 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.856 -16.480 1.297 1.00 0.00 H new ATOM 397 N ILE A 28 2.168 -10.973 0.395 1.00 0.00 N ATOM 398 CA ILE A 28 1.507 -9.960 1.215 1.00 0.00 C ATOM 399 C ILE A 28 2.111 -8.579 0.955 1.00 0.00 C ATOM 400 O ILE A 28 2.899 -8.073 1.754 1.00 0.00 O ATOM 401 CB ILE A 28 1.639 -10.314 2.703 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.906 -11.154 2.949 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.406 -11.101 3.145 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.152 -10.337 2.594 1.00 0.00 C ATOM 0 H ILE A 28 3.186 -10.969 0.466 1.00 0.00 H new ATOM 0 HA ILE A 28 0.451 -9.936 0.946 1.00 0.00 H new ATOM 0 HB ILE A 28 1.717 -9.393 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.950 -11.464 3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.873 -12.062 2.347 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.496 -11.355 4.201 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.487 -10.495 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.328 -12.016 2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.044 -10.938 2.771 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.111 -10.049 1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.189 -9.442 3.215 1.00 0.00 H new ATOM 416 N PRO A 29 1.764 -7.969 -0.150 1.00 0.00 N ATOM 417 CA PRO A 29 2.293 -6.624 -0.534 1.00 0.00 C ATOM 418 C PRO A 29 1.986 -5.569 0.509 1.00 0.00 C ATOM 419 O PRO A 29 0.894 -5.554 1.061 1.00 0.00 O ATOM 420 CB PRO A 29 1.536 -6.291 -1.817 1.00 0.00 C ATOM 421 CG PRO A 29 1.085 -7.600 -2.363 1.00 0.00 C ATOM 422 CD PRO A 29 0.824 -8.485 -1.154 1.00 0.00 C ATOM 0 HA PRO A 29 3.378 -6.640 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.688 -5.637 -1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.178 -5.769 -2.527 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.183 -7.483 -2.964 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.845 -8.037 -3.010 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.209 -8.409 -0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.010 -9.536 -1.377 1.00 0.00 H new ATOM 430 N HIS A 30 2.937 -4.674 0.748 1.00 0.00 N ATOM 431 CA HIS A 30 2.732 -3.597 1.713 1.00 0.00 C ATOM 432 C HIS A 30 2.865 -2.243 1.031 1.00 0.00 C ATOM 433 O HIS A 30 3.619 -2.095 0.081 1.00 0.00 O ATOM 434 CB HIS A 30 3.740 -3.691 2.863 1.00 0.00 C ATOM 435 CG HIS A 30 3.454 -4.913 3.685 1.00 0.00 C ATOM 436 ND1 HIS A 30 2.381 -5.247 4.469 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 4.338 -5.979 3.778 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 2.589 -6.497 5.042 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 3.783 -6.892 4.595 1.00 0.00 N flip ATOM 0 H HIS A 30 3.850 -4.670 0.293 1.00 0.00 H new ATOM 0 HA HIS A 30 1.726 -3.700 2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.755 -3.736 2.468 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.680 -2.799 3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.295 -6.060 3.285 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.927 -7.033 5.706 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.222 -7.779 4.843 1.00 0.00 H new ATOM 447 N CYS A 31 2.116 -1.258 1.511 1.00 0.00 N ATOM 448 CA CYS A 31 2.172 0.073 0.915 1.00 0.00 C ATOM 449 C CYS A 31 3.512 0.741 1.210 1.00 0.00 C ATOM 450 O CYS A 31 3.766 1.168 2.334 1.00 0.00 O ATOM 451 CB CYS A 31 1.049 0.949 1.455 1.00 0.00 C ATOM 452 SG CYS A 31 0.116 1.636 0.069 1.00 0.00 S ATOM 0 H CYS A 31 1.473 -1.351 2.297 1.00 0.00 H new ATOM 0 HA CYS A 31 2.057 -0.041 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.391 0.364 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.460 1.752 2.067 1.00 0.00 H new ATOM 457 N LYS A 32 4.359 0.831 0.189 1.00 0.00 N ATOM 458 CA LYS A 32 5.675 1.457 0.345 1.00 0.00 C ATOM 459 C LYS A 32 5.737 2.764 -0.425 1.00 0.00 C ATOM 460 O LYS A 32 5.418 2.803 -1.610 1.00 0.00 O ATOM 461 CB LYS A 32 6.757 0.529 -0.187 1.00 0.00 C ATOM 462 CG LYS A 32 6.702 -0.815 0.527 1.00 0.00 C ATOM 463 CD LYS A 32 6.945 -0.618 2.029 1.00 0.00 C ATOM 464 CE LYS A 32 7.484 -1.913 2.637 1.00 0.00 C ATOM 465 NZ LYS A 32 8.855 -2.165 2.113 1.00 0.00 N ATOM 0 H LYS A 32 4.163 0.483 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 32 5.836 1.651 1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.626 0.384 -1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.737 0.984 -0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.731 -1.283 0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.453 -1.488 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.655 0.194 2.189 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.017 -0.332 2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.505 -1.837 3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.827 -2.747 2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.399 -2.710 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.794 -2.703 1.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.331 -1.258 1.935 1.00 0.00 H new ATOM 479 N LYS A 33 6.142 3.830 0.256 1.00 0.00 N ATOM 480 CA LYS A 33 6.223 5.143 -0.372 1.00 0.00 C ATOM 481 C LYS A 33 7.370 5.196 -1.378 1.00 0.00 C ATOM 482 O LYS A 33 8.501 4.821 -1.071 1.00 0.00 O ATOM 483 CB LYS A 33 6.436 6.220 0.700 1.00 0.00 C ATOM 484 CG LYS A 33 5.735 7.524 0.298 1.00 0.00 C ATOM 485 CD LYS A 33 5.794 8.516 1.462 1.00 0.00 C ATOM 486 CE LYS A 33 4.854 9.684 1.172 1.00 0.00 C ATOM 487 NZ LYS A 33 4.831 10.605 2.344 1.00 0.00 N ATOM 0 H LYS A 33 6.418 3.811 1.238 1.00 0.00 H new ATOM 0 HA LYS A 33 5.287 5.327 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.047 5.871 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.502 6.400 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.216 7.951 -0.582 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.698 7.324 0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.506 8.023 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.813 8.878 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.185 10.219 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.849 9.314 0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.191 11.401 2.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.496 10.090 3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.790 10.967 2.520 1.00 0.00 H new