USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 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+ 150:sc= -0.203 (180deg=-0.888) USER MOD Single : A 10 SER OG : rot -39:sc= -1.1 USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0586 (180deg=-0.415) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -169:sc=-0.00389 (180deg=-0.103) USER MOD Single : A 30 HIS : no HE2:sc= -5.65! C(o=-5.6!,f=-7.6!) USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= -1.64 (180deg=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.871 1.127 5.083 1.00 0.00 N ATOM 13 CA CYS A 2 -7.887 1.469 4.061 1.00 0.00 C ATOM 14 C CYS A 2 -6.495 1.017 4.463 1.00 0.00 C ATOM 15 O CYS A 2 -6.189 0.892 5.647 1.00 0.00 O ATOM 16 CB CYS A 2 -7.863 2.972 3.820 1.00 0.00 C ATOM 17 SG CYS A 2 -6.424 3.382 2.817 1.00 0.00 S ATOM 0 HA CYS A 2 -8.180 0.953 3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.776 3.287 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.824 3.505 4.770 1.00 0.00 H new ATOM 22 N ALA A 3 -5.654 0.777 3.464 1.00 0.00 N ATOM 23 CA ALA A 3 -4.291 0.347 3.728 1.00 0.00 C ATOM 24 C ALA A 3 -3.372 1.554 3.913 1.00 0.00 C ATOM 25 O ALA A 3 -3.188 2.355 3.000 1.00 0.00 O ATOM 26 CB ALA A 3 -3.786 -0.519 2.577 1.00 0.00 C ATOM 0 H ALA A 3 -5.890 0.872 2.476 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.285 -0.238 4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.764 -0.837 2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.425 -1.396 2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.808 0.057 1.652 1.00 0.00 H new ATOM 32 N LYS A 4 -2.798 1.670 5.109 1.00 0.00 N ATOM 33 CA LYS A 4 -1.895 2.775 5.420 1.00 0.00 C ATOM 34 C LYS A 4 -0.458 2.393 5.075 1.00 0.00 C ATOM 35 O LYS A 4 -0.205 1.292 4.599 1.00 0.00 O ATOM 36 CB LYS A 4 -1.981 3.118 6.907 1.00 0.00 C ATOM 37 CG LYS A 4 -3.422 3.491 7.264 1.00 0.00 C ATOM 38 CD LYS A 4 -3.512 3.837 8.752 1.00 0.00 C ATOM 39 CE LYS A 4 -3.165 5.313 8.971 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.214 6.163 8.341 1.00 0.00 N ATOM 0 H LYS A 4 -2.942 1.014 5.877 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.191 3.642 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.655 2.268 7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.312 3.947 7.139 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.748 4.340 6.663 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.090 2.662 7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.517 3.633 9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.830 3.206 9.322 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.098 5.529 10.037 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.190 5.538 8.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.300 7.056 8.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.951 6.366 7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.125 5.661 8.360 1.00 0.00 H new ATOM 54 N GLU A 5 0.475 3.303 5.322 1.00 0.00 N ATOM 55 CA GLU A 5 1.882 3.037 5.028 1.00 0.00 C ATOM 56 C GLU A 5 2.349 1.739 5.681 1.00 0.00 C ATOM 57 O GLU A 5 2.186 1.536 6.884 1.00 0.00 O ATOM 58 CB GLU A 5 2.741 4.204 5.519 1.00 0.00 C ATOM 59 CG GLU A 5 4.225 3.833 5.428 1.00 0.00 C ATOM 60 CD GLU A 5 5.083 5.081 5.599 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.587 6.047 6.158 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.224 5.057 5.167 1.00 0.00 O ATOM 0 H GLU A 5 0.289 4.223 5.721 1.00 0.00 H new ATOM 0 HA GLU A 5 1.990 2.930 3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.542 5.092 4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.481 4.450 6.548 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.474 3.102 6.197 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.434 3.367 4.465 1.00 0.00 H new ATOM 69 N GLY A 6 2.940 0.865 4.867 1.00 0.00 N ATOM 70 CA GLY A 6 3.444 -0.414 5.352 1.00 0.00 C ATOM 71 C GLY A 6 2.299 -1.349 5.710 1.00 0.00 C ATOM 72 O GLY A 6 2.498 -2.353 6.392 1.00 0.00 O ATOM 0 H GLY A 6 3.080 1.022 3.869 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.070 -0.876 4.589 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.074 -0.253 6.227 1.00 0.00 H new ATOM 76 N GLU A 7 1.100 -1.014 5.246 1.00 0.00 N ATOM 77 CA GLU A 7 -0.066 -1.840 5.530 1.00 0.00 C ATOM 78 C GLU A 7 -0.359 -2.740 4.338 1.00 0.00 C ATOM 79 O GLU A 7 -0.197 -2.336 3.188 1.00 0.00 O ATOM 80 CB GLU A 7 -1.278 -0.960 5.850 1.00 0.00 C ATOM 81 CG GLU A 7 -2.399 -1.817 6.445 1.00 0.00 C ATOM 82 CD GLU A 7 -3.500 -0.917 6.998 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.209 0.233 7.281 1.00 0.00 O ATOM 84 OE2 GLU A 7 -4.617 -1.391 7.125 1.00 0.00 O ATOM 0 H GLU A 7 0.912 -0.187 4.679 1.00 0.00 H new ATOM 0 HA GLU A 7 0.142 -2.463 6.400 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.995 -0.177 6.553 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.628 -0.464 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.807 -2.479 5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.003 -2.451 7.238 1.00 0.00 H new ATOM 91 N VAL A 8 -0.768 -3.971 4.620 1.00 0.00 N ATOM 92 CA VAL A 8 -1.050 -4.924 3.558 1.00 0.00 C ATOM 93 C VAL A 8 -2.051 -4.342 2.567 1.00 0.00 C ATOM 94 O VAL A 8 -3.057 -3.763 2.967 1.00 0.00 O ATOM 95 CB VAL A 8 -1.610 -6.219 4.151 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.089 -7.134 3.022 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.518 -6.932 4.951 1.00 0.00 C ATOM 0 H VAL A 8 -0.910 -4.328 5.565 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.119 -5.138 3.033 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.446 -5.981 4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.488 -8.056 3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.869 -6.630 2.451 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.252 -7.369 2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.919 -7.854 5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.319 -7.167 4.294 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.175 -6.283 5.757 1.00 0.00 H new ATOM 107 N CYS A 9 -1.768 -4.498 1.272 1.00 0.00 N ATOM 108 CA CYS A 9 -2.658 -3.967 0.244 1.00 0.00 C ATOM 109 C CYS A 9 -2.839 -4.984 -0.875 1.00 0.00 C ATOM 110 O CYS A 9 -2.146 -5.998 -0.922 1.00 0.00 O ATOM 111 CB CYS A 9 -2.077 -2.672 -0.334 1.00 0.00 C ATOM 112 SG CYS A 9 -0.527 -3.038 -1.196 1.00 0.00 S ATOM 0 H CYS A 9 -0.942 -4.980 0.916 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.627 -3.759 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.789 -2.216 -1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.900 -1.952 0.465 1.00 0.00 H new ATOM 117 N SER A 10 -3.784 -4.703 -1.769 1.00 0.00 N ATOM 118 CA SER A 10 -4.070 -5.592 -2.892 1.00 0.00 C ATOM 119 C SER A 10 -4.963 -6.744 -2.458 1.00 0.00 C ATOM 120 O SER A 10 -5.704 -7.306 -3.264 1.00 0.00 O ATOM 121 CB SER A 10 -2.781 -6.164 -3.463 1.00 0.00 C ATOM 122 OG SER A 10 -1.733 -5.217 -3.308 1.00 0.00 O ATOM 0 H SER A 10 -4.365 -3.865 -1.737 1.00 0.00 H new ATOM 0 HA SER A 10 -4.581 -5.003 -3.654 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.525 -7.092 -2.952 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.914 -6.406 -4.517 1.00 0.00 H new ATOM 0 HG SER A 10 -2.077 -4.316 -3.484 1.00 0.00 H new ATOM 128 N TRP A 11 -4.891 -7.087 -1.181 1.00 0.00 N ATOM 129 CA TRP A 11 -5.707 -8.172 -0.650 1.00 0.00 C ATOM 130 C TRP A 11 -7.175 -7.742 -0.594 1.00 0.00 C ATOM 131 O TRP A 11 -7.905 -8.063 0.345 1.00 0.00 O ATOM 132 CB TRP A 11 -5.200 -8.564 0.746 1.00 0.00 C ATOM 133 CG TRP A 11 -4.694 -9.972 0.725 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.459 -10.367 1.115 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.392 -11.174 0.298 1.00 0.00 C ATOM 136 NE1 TRP A 11 -3.361 -11.740 0.960 1.00 0.00 N ATOM 137 CE2 TRP A 11 -4.528 -12.281 0.456 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.682 -11.403 -0.206 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.931 -13.577 0.126 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -7.092 -12.705 -0.540 1.00 0.00 C ATOM 141 CH2 TRP A 11 -6.219 -13.788 -0.374 1.00 0.00 C ATOM 0 H TRP A 11 -4.283 -6.636 -0.498 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.629 -9.040 -1.305 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.405 -7.887 1.057 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.004 -8.468 1.475 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.679 -9.719 1.486 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.530 -12.285 1.190 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.363 -10.575 -0.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.254 -14.408 0.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -8.086 -12.872 -0.927 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.541 -14.786 -0.632 1.00 0.00 H new ATOM 152 N GLY A 12 -7.607 -7.011 -1.617 1.00 0.00 N ATOM 153 CA GLY A 12 -8.985 -6.541 -1.672 1.00 0.00 C ATOM 154 C GLY A 12 -9.113 -5.147 -1.062 1.00 0.00 C ATOM 155 O GLY A 12 -10.200 -4.570 -1.033 1.00 0.00 O ATOM 0 H GLY A 12 -7.029 -6.734 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.325 -6.521 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.632 -7.237 -1.137 1.00 0.00 H new ATOM 159 N LYS A 13 -7.993 -4.617 -0.578 1.00 0.00 N ATOM 160 CA LYS A 13 -7.976 -3.289 0.034 1.00 0.00 C ATOM 161 C LYS A 13 -7.121 -2.331 -0.792 1.00 0.00 C ATOM 162 O LYS A 13 -6.150 -2.745 -1.426 1.00 0.00 O ATOM 163 CB LYS A 13 -7.417 -3.378 1.456 1.00 0.00 C ATOM 164 CG LYS A 13 -8.365 -4.206 2.329 1.00 0.00 C ATOM 165 CD LYS A 13 -7.810 -4.291 3.753 1.00 0.00 C ATOM 166 CE LYS A 13 -8.736 -5.153 4.614 1.00 0.00 C ATOM 167 NZ LYS A 13 -10.071 -4.496 4.722 1.00 0.00 N ATOM 0 H LYS A 13 -7.087 -5.084 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.997 -2.910 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.428 -3.835 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.300 -2.379 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.355 -3.751 2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.479 -5.207 1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.808 -4.719 3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.724 -3.292 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.841 -6.144 4.173 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.305 -5.290 5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.585 -4.886 5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.944 -3.472 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.616 -4.672 3.854 1.00 0.00 H new ATOM 181 N LYS A 14 -7.488 -1.052 -0.776 1.00 0.00 N ATOM 182 CA LYS A 14 -6.746 -0.044 -1.528 1.00 0.00 C ATOM 183 C LYS A 14 -5.955 0.840 -0.579 1.00 0.00 C ATOM 184 O LYS A 14 -6.460 1.284 0.452 1.00 0.00 O ATOM 185 CB LYS A 14 -7.719 0.811 -2.345 1.00 0.00 C ATOM 186 CG LYS A 14 -8.429 -0.068 -3.378 1.00 0.00 C ATOM 187 CD LYS A 14 -9.402 0.787 -4.195 1.00 0.00 C ATOM 188 CE LYS A 14 -10.118 -0.092 -5.226 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.069 0.743 -6.013 1.00 0.00 N ATOM 0 H LYS A 14 -8.288 -0.691 -0.255 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.052 -0.545 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.450 1.279 -1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.180 1.616 -2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.698 -0.536 -4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.968 -0.873 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.131 1.258 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.863 1.589 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.391 -0.558 -5.890 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.654 -0.898 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.556 0.148 -6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.770 1.168 -5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.546 1.497 -6.503 1.00 0.00 H new ATOM 203 N CYS A 15 -4.705 1.086 -0.935 1.00 0.00 N ATOM 204 CA CYS A 15 -3.838 1.911 -0.113 1.00 0.00 C ATOM 205 C CYS A 15 -4.363 3.339 -0.078 1.00 0.00 C ATOM 206 O CYS A 15 -4.770 3.887 -1.103 1.00 0.00 O ATOM 207 CB CYS A 15 -2.424 1.889 -0.685 1.00 0.00 C ATOM 208 SG CYS A 15 -1.239 2.436 0.569 1.00 0.00 S ATOM 0 H CYS A 15 -4.270 0.727 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.821 1.517 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.174 0.882 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.366 2.538 -1.559 1.00 0.00 H new ATOM 213 N CYS A 16 -4.363 3.930 1.106 1.00 0.00 N ATOM 214 CA CYS A 16 -4.851 5.287 1.270 1.00 0.00 C ATOM 215 C CYS A 16 -4.212 6.214 0.241 1.00 0.00 C ATOM 216 O CYS A 16 -4.655 7.346 0.059 1.00 0.00 O ATOM 217 CB CYS A 16 -4.520 5.762 2.685 1.00 0.00 C ATOM 218 SG CYS A 16 -5.490 4.821 3.891 1.00 0.00 S ATOM 0 H CYS A 16 -4.031 3.491 1.965 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.930 5.305 1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.456 5.634 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.736 6.826 2.781 1.00 0.00 H new ATOM 223 N ASP A 17 -3.183 5.718 -0.440 1.00 0.00 N ATOM 224 CA ASP A 17 -2.504 6.505 -1.462 1.00 0.00 C ATOM 225 C ASP A 17 -1.722 5.600 -2.412 1.00 0.00 C ATOM 226 O ASP A 17 -0.538 5.353 -2.217 1.00 0.00 O ATOM 227 CB ASP A 17 -1.554 7.515 -0.804 1.00 0.00 C ATOM 228 CG ASP A 17 -2.296 8.798 -0.415 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.367 9.036 -0.944 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.775 9.520 0.419 1.00 0.00 O ATOM 0 H ASP A 17 -2.804 4.781 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.258 7.042 -2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.102 7.070 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.741 7.755 -1.490 1.00 0.00 H new ATOM 235 N LEU A 18 -2.392 5.119 -3.449 1.00 0.00 N ATOM 236 CA LEU A 18 -1.748 4.251 -4.431 1.00 0.00 C ATOM 237 C LEU A 18 -0.707 5.024 -5.238 1.00 0.00 C ATOM 238 O LEU A 18 0.194 4.431 -5.833 1.00 0.00 O ATOM 239 CB LEU A 18 -2.806 3.660 -5.366 1.00 0.00 C ATOM 240 CG LEU A 18 -3.641 2.612 -4.613 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.891 2.286 -5.426 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.836 1.318 -4.414 1.00 0.00 C ATOM 0 H LEU A 18 -3.376 5.312 -3.634 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.239 3.444 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.454 4.451 -5.743 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.325 3.202 -6.231 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.912 3.020 -3.639 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.486 1.543 -4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.481 3.192 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.599 1.890 -6.399 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.445 0.589 -3.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.554 0.912 -5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.937 1.534 -3.836 1.00 0.00 H new ATOM 254 N ASP A 19 -0.843 6.344 -5.264 1.00 0.00 N ATOM 255 CA ASP A 19 0.090 7.177 -6.012 1.00 0.00 C ATOM 256 C ASP A 19 1.428 7.296 -5.282 1.00 0.00 C ATOM 257 O ASP A 19 2.487 7.101 -5.880 1.00 0.00 O ATOM 258 CB ASP A 19 -0.505 8.573 -6.200 1.00 0.00 C ATOM 259 CG ASP A 19 0.399 9.408 -7.099 1.00 0.00 C ATOM 260 OD1 ASP A 19 1.467 8.930 -7.441 1.00 0.00 O ATOM 261 OD2 ASP A 19 0.011 10.517 -7.427 1.00 0.00 O ATOM 0 H ASP A 19 -1.582 6.856 -4.782 1.00 0.00 H new ATOM 0 HA ASP A 19 0.262 6.709 -6.981 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.499 8.497 -6.640 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.621 9.061 -5.232 1.00 0.00 H new ATOM 266 N ASN A 20 1.378 7.620 -3.996 1.00 0.00 N ATOM 267 CA ASN A 20 2.599 7.766 -3.210 1.00 0.00 C ATOM 268 C ASN A 20 3.111 6.413 -2.746 1.00 0.00 C ATOM 269 O ASN A 20 4.300 6.255 -2.485 1.00 0.00 O ATOM 270 CB ASN A 20 2.341 8.656 -1.992 1.00 0.00 C ATOM 271 CG ASN A 20 1.983 10.063 -2.433 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.817 10.780 -2.987 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.774 10.498 -2.218 1.00 0.00 N ATOM 0 H ASN A 20 0.515 7.785 -3.478 1.00 0.00 H new ATOM 0 HA ASN A 20 3.354 8.228 -3.846 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.532 8.238 -1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.227 8.681 -1.357 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.511 11.440 -2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.090 9.897 -1.758 1.00 0.00 H new ATOM 280 N PHE A 21 2.204 5.444 -2.643 1.00 0.00 N ATOM 281 CA PHE A 21 2.575 4.107 -2.199 1.00 0.00 C ATOM 282 C PHE A 21 2.249 3.084 -3.280 1.00 0.00 C ATOM 283 O PHE A 21 1.390 3.320 -4.130 1.00 0.00 O ATOM 284 CB PHE A 21 1.818 3.752 -0.919 1.00 0.00 C ATOM 285 CG PHE A 21 2.141 4.760 0.160 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.543 6.019 0.120 1.00 0.00 C ATOM 287 CD2 PHE A 21 2.999 4.431 1.218 1.00 0.00 C ATOM 288 CE1 PHE A 21 1.797 6.954 1.125 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.257 5.369 2.221 1.00 0.00 C ATOM 290 CZ PHE A 21 2.653 6.629 2.177 1.00 0.00 C ATOM 0 H PHE A 21 1.214 5.560 -2.860 1.00 0.00 H new ATOM 0 HA PHE A 21 3.647 4.091 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.745 3.741 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.093 2.750 -0.588 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.879 6.272 -0.693 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.460 3.455 1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.331 7.928 1.088 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.925 5.120 3.032 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.849 7.350 2.957 1.00 0.00 H new ATOM 300 N TYR A 22 2.942 1.951 -3.243 1.00 0.00 N ATOM 301 CA TYR A 22 2.722 0.900 -4.226 1.00 0.00 C ATOM 302 C TYR A 22 2.582 -0.447 -3.536 1.00 0.00 C ATOM 303 O TYR A 22 2.983 -0.597 -2.374 1.00 0.00 O ATOM 304 CB TYR A 22 3.896 0.836 -5.197 1.00 0.00 C ATOM 305 CG TYR A 22 5.110 0.276 -4.514 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.277 -1.102 -4.365 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.111 1.142 -4.094 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.434 -1.601 -3.801 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.267 0.644 -3.516 1.00 0.00 C ATOM 310 CZ TYR A 22 7.440 -0.731 -3.369 1.00 0.00 C ATOM 311 OH TYR A 22 8.598 -1.226 -2.808 1.00 0.00 O ATOM 0 H TYR A 22 3.656 1.739 -2.547 1.00 0.00 H new ATOM 0 HA TYR A 22 1.806 1.128 -4.770 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.634 0.215 -6.054 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.114 1.833 -5.580 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.501 -1.778 -4.691 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.988 2.208 -4.218 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.563 -2.668 -3.693 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.036 1.323 -3.178 1.00 0.00 H new ATOM 0 HH TYR A 22 9.188 -0.482 -2.566 1.00 0.00 H new ATOM 321 N CYS A 23 2.014 -1.417 -4.254 1.00 0.00 N ATOM 322 CA CYS A 23 1.821 -2.748 -3.708 1.00 0.00 C ATOM 323 C CYS A 23 2.872 -3.732 -4.269 1.00 0.00 C ATOM 324 O CYS A 23 2.789 -4.121 -5.436 1.00 0.00 O ATOM 325 CB CYS A 23 0.423 -3.258 -4.056 1.00 0.00 C ATOM 326 SG CYS A 23 -0.807 -2.354 -3.081 1.00 0.00 S ATOM 0 H CYS A 23 1.683 -1.300 -5.212 1.00 0.00 H new ATOM 0 HA CYS A 23 1.935 -2.688 -2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.230 -3.124 -5.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.352 -4.326 -3.851 1.00 0.00 H new ATOM 331 N PRO A 24 3.835 -4.149 -3.471 1.00 0.00 N ATOM 332 CA PRO A 24 4.890 -5.112 -3.907 1.00 0.00 C ATOM 333 C PRO A 24 4.311 -6.350 -4.583 1.00 0.00 C ATOM 334 O PRO A 24 3.148 -6.697 -4.383 1.00 0.00 O ATOM 335 CB PRO A 24 5.578 -5.510 -2.601 1.00 0.00 C ATOM 336 CG PRO A 24 5.354 -4.377 -1.672 1.00 0.00 C ATOM 337 CD PRO A 24 4.042 -3.732 -2.077 1.00 0.00 C ATOM 0 HA PRO A 24 5.557 -4.664 -4.644 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.158 -6.433 -2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.643 -5.685 -2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.311 -4.726 -0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.172 -3.660 -1.732 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.224 -4.065 -1.439 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.092 -2.646 -1.992 1.00 0.00 H new ATOM 345 N MET A 25 5.139 -7.004 -5.388 1.00 0.00 N ATOM 346 CA MET A 25 4.717 -8.206 -6.105 1.00 0.00 C ATOM 347 C MET A 25 4.924 -9.458 -5.257 1.00 0.00 C ATOM 348 O MET A 25 5.375 -10.487 -5.758 1.00 0.00 O ATOM 349 CB MET A 25 5.501 -8.335 -7.413 1.00 0.00 C ATOM 350 CG MET A 25 7.004 -8.370 -7.111 1.00 0.00 C ATOM 351 SD MET A 25 7.932 -8.569 -8.656 1.00 0.00 S ATOM 352 CE MET A 25 7.744 -10.362 -8.828 1.00 0.00 C ATOM 0 H MET A 25 6.105 -6.725 -5.562 1.00 0.00 H new ATOM 0 HA MET A 25 3.653 -8.112 -6.322 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.204 -9.243 -7.939 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.271 -7.496 -8.070 1.00 0.00 H new ATOM 0 HG2 MET A 25 7.306 -7.450 -6.610 1.00 0.00 H new ATOM 0 HG3 MET A 25 7.229 -9.192 -6.431 1.00 0.00 H new ATOM 0 HE1 MET A 25 8.407 -10.724 -9.614 1.00 0.00 H new ATOM 0 HE2 MET A 25 8.000 -10.847 -7.886 1.00 0.00 H new ATOM 0 HE3 MET A 25 6.712 -10.596 -9.087 1.00 0.00 H new ATOM 362 N GLU A 26 4.585 -9.362 -3.975 1.00 0.00 N ATOM 363 CA GLU A 26 4.727 -10.482 -3.065 1.00 0.00 C ATOM 364 C GLU A 26 3.357 -10.992 -2.643 1.00 0.00 C ATOM 365 O GLU A 26 2.331 -10.413 -2.992 1.00 0.00 O ATOM 366 CB GLU A 26 5.520 -10.052 -1.829 1.00 0.00 C ATOM 367 CG GLU A 26 6.956 -9.720 -2.238 1.00 0.00 C ATOM 368 CD GLU A 26 7.745 -9.233 -1.029 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.137 -9.034 0.010 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.947 -9.063 -1.159 1.00 0.00 O ATOM 0 H GLU A 26 4.210 -8.516 -3.547 1.00 0.00 H new ATOM 0 HA GLU A 26 5.262 -11.283 -3.575 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.052 -9.183 -1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.517 -10.849 -1.086 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.435 -10.602 -2.663 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.954 -8.954 -3.013 1.00 0.00 H new ATOM 377 N PHE A 27 3.355 -12.081 -1.894 1.00 0.00 N ATOM 378 CA PHE A 27 2.110 -12.678 -1.418 1.00 0.00 C ATOM 379 C PHE A 27 1.442 -11.782 -0.377 1.00 0.00 C ATOM 380 O PHE A 27 0.267 -11.959 -0.050 1.00 0.00 O ATOM 381 CB PHE A 27 2.386 -14.072 -0.836 1.00 0.00 C ATOM 382 CG PHE A 27 3.799 -14.134 -0.301 1.00 0.00 C ATOM 383 CD1 PHE A 27 4.047 -13.964 1.065 1.00 0.00 C ATOM 384 CD2 PHE A 27 4.865 -14.356 -1.183 1.00 0.00 C ATOM 385 CE1 PHE A 27 5.362 -14.014 1.550 1.00 0.00 C ATOM 386 CE2 PHE A 27 6.177 -14.408 -0.699 1.00 0.00 C ATOM 387 CZ PHE A 27 6.426 -14.237 0.668 1.00 0.00 C ATOM 0 H PHE A 27 4.199 -12.573 -1.600 1.00 0.00 H new ATOM 0 HA PHE A 27 1.427 -12.779 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.676 -14.290 -0.039 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.245 -14.831 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.226 -13.794 1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.674 -14.487 -2.238 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.554 -13.880 2.604 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.997 -14.580 -1.380 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.438 -14.277 1.042 1.00 0.00 H new ATOM 397 N ILE A 28 2.194 -10.809 0.129 1.00 0.00 N ATOM 398 CA ILE A 28 1.668 -9.876 1.119 1.00 0.00 C ATOM 399 C ILE A 28 2.173 -8.462 0.837 1.00 0.00 C ATOM 400 O ILE A 28 2.990 -7.921 1.581 1.00 0.00 O ATOM 401 CB ILE A 28 2.087 -10.319 2.519 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.585 -10.655 2.529 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.285 -11.556 2.923 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.049 -10.902 3.966 1.00 0.00 C ATOM 0 H ILE A 28 3.167 -10.647 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 28 0.580 -9.871 1.059 1.00 0.00 H new ATOM 0 HB ILE A 28 1.894 -9.512 3.226 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.773 -11.538 1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.154 -9.836 2.089 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.584 -11.873 3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.222 -11.317 2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.477 -12.362 2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.113 -11.140 3.969 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.876 -10.007 4.563 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.489 -11.735 4.391 1.00 0.00 H new ATOM 416 N PRO A 29 1.715 -7.858 -0.229 1.00 0.00 N ATOM 417 CA PRO A 29 2.147 -6.486 -0.620 1.00 0.00 C ATOM 418 C PRO A 29 1.821 -5.467 0.451 1.00 0.00 C ATOM 419 O PRO A 29 0.721 -5.476 0.989 1.00 0.00 O ATOM 420 CB PRO A 29 1.332 -6.183 -1.878 1.00 0.00 C ATOM 421 CG PRO A 29 0.898 -7.514 -2.396 1.00 0.00 C ATOM 422 CD PRO A 29 0.727 -8.403 -1.169 1.00 0.00 C ATOM 0 HA PRO A 29 3.225 -6.435 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.474 -5.552 -1.648 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.931 -5.650 -2.616 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.036 -7.431 -2.952 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.640 -7.929 -3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.285 -8.348 -0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.923 -9.450 -1.399 1.00 0.00 H new ATOM 430 N HIS A 30 2.762 -4.572 0.728 1.00 0.00 N ATOM 431 CA HIS A 30 2.535 -3.527 1.718 1.00 0.00 C ATOM 432 C HIS A 30 2.750 -2.160 1.093 1.00 0.00 C ATOM 433 O HIS A 30 3.506 -2.017 0.137 1.00 0.00 O ATOM 434 CB HIS A 30 3.485 -3.693 2.902 1.00 0.00 C ATOM 435 CG HIS A 30 3.196 -4.984 3.608 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.799 -6.177 3.243 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.367 -5.289 4.658 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.328 -7.134 4.063 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.453 -6.648 4.944 1.00 0.00 N ATOM 0 H HIS A 30 3.681 -4.548 0.286 1.00 0.00 H new ATOM 0 HA HIS A 30 1.507 -3.610 2.071 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.518 -3.681 2.555 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.370 -2.857 3.592 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.476 -6.306 2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.742 -4.581 5.183 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.623 -8.172 4.014 1.00 0.00 H new ATOM 447 N CYS A 31 2.075 -1.157 1.635 1.00 0.00 N ATOM 448 CA CYS A 31 2.203 0.202 1.110 1.00 0.00 C ATOM 449 C CYS A 31 3.611 0.742 1.340 1.00 0.00 C ATOM 450 O CYS A 31 4.014 0.971 2.479 1.00 0.00 O ATOM 451 CB CYS A 31 1.203 1.121 1.810 1.00 0.00 C ATOM 452 SG CYS A 31 -0.479 0.706 1.292 1.00 0.00 S ATOM 0 H CYS A 31 1.440 -1.252 2.428 1.00 0.00 H new ATOM 0 HA CYS A 31 2.003 0.173 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.296 1.018 2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.421 2.161 1.569 1.00 0.00 H new ATOM 457 N LYS A 32 4.349 0.950 0.253 1.00 0.00 N ATOM 458 CA LYS A 32 5.719 1.474 0.349 1.00 0.00 C ATOM 459 C LYS A 32 5.880 2.751 -0.470 1.00 0.00 C ATOM 460 O LYS A 32 5.438 2.818 -1.612 1.00 0.00 O ATOM 461 CB LYS A 32 6.707 0.445 -0.188 1.00 0.00 C ATOM 462 CG LYS A 32 6.669 -0.841 0.622 1.00 0.00 C ATOM 463 CD LYS A 32 7.038 -0.541 2.078 1.00 0.00 C ATOM 464 CE LYS A 32 7.682 -1.774 2.717 1.00 0.00 C ATOM 465 NZ LYS A 32 6.726 -2.911 2.689 1.00 0.00 N ATOM 0 H LYS A 32 4.030 0.768 -0.699 1.00 0.00 H new ATOM 0 HA LYS A 32 5.915 1.688 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.475 0.226 -1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.714 0.860 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.675 -1.285 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.364 -1.568 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.726 0.303 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.147 -0.255 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.593 -2.039 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.970 -1.554 3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.148 -3.731 3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.848 -2.639 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.512 -3.160 1.702 1.00 0.00 H new ATOM 479 N LYS A 33 6.536 3.755 0.118 1.00 0.00 N ATOM 480 CA LYS A 33 6.756 5.026 -0.571 1.00 0.00 C ATOM 481 C LYS A 33 7.727 4.885 -1.739 1.00 0.00 C ATOM 482 O LYS A 33 8.744 4.202 -1.645 1.00 0.00 O ATOM 483 CB LYS A 33 7.308 6.061 0.407 1.00 0.00 C ATOM 484 CG LYS A 33 6.219 6.448 1.399 1.00 0.00 C ATOM 485 CD LYS A 33 6.779 7.449 2.407 1.00 0.00 C ATOM 486 CE LYS A 33 5.667 7.873 3.365 1.00 0.00 C ATOM 487 NZ LYS A 33 6.220 8.806 4.389 1.00 0.00 N ATOM 0 H LYS A 33 6.921 3.712 1.062 1.00 0.00 H new ATOM 0 HA LYS A 33 5.792 5.349 -0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.170 5.655 0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.653 6.942 -0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.370 6.883 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.852 5.562 1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.603 7.001 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.180 8.320 1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.862 8.358 2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.237 6.997 3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.463 9.094 5.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.973 8.328 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.610 9.647 3.918 1.00 0.00 H new