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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -13:sc= -3.21! USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0572 (180deg=-0.463) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.62 F(o=-3!,f=-1.6) USER MOD Single : A 22 TYR OH : rot 165:sc= 0 USER MOD Single : A 25 MET CE :methyl -158:sc= -0.0773 (180deg=-0.783) USER MOD Single : A 30 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-2.5!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= -0.0107 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.791 2.232 4.855 1.00 0.00 N ATOM 13 CA CYS A 2 -7.788 2.104 3.803 1.00 0.00 C ATOM 14 C CYS A 2 -6.484 1.554 4.368 1.00 0.00 C ATOM 15 O CYS A 2 -6.284 1.526 5.582 1.00 0.00 O ATOM 16 CB CYS A 2 -7.532 3.468 3.161 1.00 0.00 C ATOM 17 SG CYS A 2 -6.824 4.595 4.391 1.00 0.00 S ATOM 0 HA CYS A 2 -8.164 1.411 3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.852 3.362 2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.463 3.878 2.771 1.00 0.00 H new ATOM 22 N ALA A 3 -5.595 1.118 3.478 1.00 0.00 N ATOM 23 CA ALA A 3 -4.312 0.574 3.901 1.00 0.00 C ATOM 24 C ALA A 3 -3.304 1.697 4.133 1.00 0.00 C ATOM 25 O ALA A 3 -3.138 2.575 3.288 1.00 0.00 O ATOM 26 CB ALA A 3 -3.774 -0.383 2.836 1.00 0.00 C ATOM 0 H ALA A 3 -5.740 1.131 2.468 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.459 0.033 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.814 -0.785 3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.480 -1.201 2.691 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.644 0.154 1.897 1.00 0.00 H new ATOM 32 N LYS A 4 -2.633 1.656 5.279 1.00 0.00 N ATOM 33 CA LYS A 4 -1.642 2.673 5.612 1.00 0.00 C ATOM 34 C LYS A 4 -0.245 2.209 5.212 1.00 0.00 C ATOM 35 O LYS A 4 -0.048 1.055 4.843 1.00 0.00 O ATOM 36 CB LYS A 4 -1.672 2.965 7.112 1.00 0.00 C ATOM 37 CG LYS A 4 -3.041 3.530 7.494 1.00 0.00 C ATOM 38 CD LYS A 4 -3.069 3.834 8.992 1.00 0.00 C ATOM 39 CE LYS A 4 -4.440 4.394 9.375 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.482 4.645 10.842 1.00 0.00 N ATOM 0 H LYS A 4 -2.756 0.934 5.989 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.885 3.582 5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.473 2.053 7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.888 3.677 7.371 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.243 4.437 6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.824 2.815 7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.863 2.928 9.561 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.288 4.552 9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.631 5.319 8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.224 3.691 9.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.414 5.026 11.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.317 3.753 11.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.744 5.331 11.098 1.00 0.00 H new ATOM 54 N GLU A 5 0.721 3.115 5.285 1.00 0.00 N ATOM 55 CA GLU A 5 2.094 2.780 4.926 1.00 0.00 C ATOM 56 C GLU A 5 2.552 1.519 5.654 1.00 0.00 C ATOM 57 O GLU A 5 2.461 1.430 6.876 1.00 0.00 O ATOM 58 CB GLU A 5 3.024 3.944 5.283 1.00 0.00 C ATOM 59 CG GLU A 5 4.472 3.564 4.956 1.00 0.00 C ATOM 60 CD GLU A 5 5.376 4.781 5.108 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.858 5.852 5.381 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.576 4.625 4.954 1.00 0.00 O ATOM 0 H GLU A 5 0.582 4.079 5.587 1.00 0.00 H new ATOM 0 HA GLU A 5 2.133 2.597 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.737 4.836 4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.931 4.185 6.342 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.806 2.767 5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.535 3.179 3.938 1.00 0.00 H new ATOM 69 N GLY A 6 3.053 0.553 4.891 1.00 0.00 N ATOM 70 CA GLY A 6 3.532 -0.696 5.469 1.00 0.00 C ATOM 71 C GLY A 6 2.371 -1.635 5.773 1.00 0.00 C ATOM 72 O GLY A 6 2.566 -2.717 6.328 1.00 0.00 O ATOM 0 H GLY A 6 3.137 0.611 3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.224 -1.179 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.087 -0.489 6.384 1.00 0.00 H new ATOM 76 N GLU A 7 1.163 -1.209 5.414 1.00 0.00 N ATOM 77 CA GLU A 7 -0.024 -2.019 5.662 1.00 0.00 C ATOM 78 C GLU A 7 -0.330 -2.898 4.456 1.00 0.00 C ATOM 79 O GLU A 7 -0.017 -2.540 3.319 1.00 0.00 O ATOM 80 CB GLU A 7 -1.222 -1.117 5.961 1.00 0.00 C ATOM 81 CG GLU A 7 -2.347 -1.946 6.583 1.00 0.00 C ATOM 82 CD GLU A 7 -3.502 -1.038 6.986 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.240 0.104 7.327 1.00 0.00 O ATOM 84 OE2 GLU A 7 -4.632 -1.496 6.946 1.00 0.00 O ATOM 0 H GLU A 7 0.982 -0.316 4.955 1.00 0.00 H new ATOM 0 HA GLU A 7 0.168 -2.658 6.524 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.927 -0.318 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.571 -0.643 5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.694 -2.695 5.871 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.974 -2.483 7.455 1.00 0.00 H new ATOM 91 N VAL A 8 -0.937 -4.052 4.709 1.00 0.00 N ATOM 92 CA VAL A 8 -1.274 -4.976 3.634 1.00 0.00 C ATOM 93 C VAL A 8 -2.184 -4.308 2.610 1.00 0.00 C ATOM 94 O VAL A 8 -3.151 -3.636 2.972 1.00 0.00 O ATOM 95 CB VAL A 8 -1.970 -6.212 4.205 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.510 -7.071 3.061 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.969 -7.028 5.025 1.00 0.00 C ATOM 0 H VAL A 8 -1.204 -4.368 5.641 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.349 -5.273 3.139 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.796 -5.899 4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.006 -7.951 3.470 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.224 -6.491 2.476 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.686 -7.384 2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.465 -7.909 5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.143 -7.339 4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.585 -6.418 5.842 1.00 0.00 H new ATOM 107 N CYS A 9 -1.864 -4.492 1.330 1.00 0.00 N ATOM 108 CA CYS A 9 -2.664 -3.891 0.267 1.00 0.00 C ATOM 109 C CYS A 9 -2.841 -4.876 -0.879 1.00 0.00 C ATOM 110 O CYS A 9 -2.173 -5.906 -0.923 1.00 0.00 O ATOM 111 CB CYS A 9 -1.978 -2.626 -0.254 1.00 0.00 C ATOM 112 SG CYS A 9 -0.423 -3.069 -1.065 1.00 0.00 S ATOM 0 H CYS A 9 -1.069 -5.044 1.008 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.642 -3.633 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.632 -2.109 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.787 -1.938 0.570 1.00 0.00 H new ATOM 117 N SER A 10 -3.754 -4.559 -1.792 1.00 0.00 N ATOM 118 CA SER A 10 -4.021 -5.428 -2.934 1.00 0.00 C ATOM 119 C SER A 10 -4.758 -6.689 -2.493 1.00 0.00 C ATOM 120 O SER A 10 -5.545 -7.254 -3.251 1.00 0.00 O ATOM 121 CB SER A 10 -2.710 -5.819 -3.610 1.00 0.00 C ATOM 122 OG SER A 10 -1.834 -4.699 -3.618 1.00 0.00 O ATOM 0 H SER A 10 -4.319 -3.711 -1.764 1.00 0.00 H new ATOM 0 HA SER A 10 -4.648 -4.881 -3.639 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.249 -6.652 -3.080 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.899 -6.155 -4.630 1.00 0.00 H new ATOM 0 HG SER A 10 -2.334 -3.891 -3.377 1.00 0.00 H new ATOM 128 N TRP A 11 -4.510 -7.114 -1.257 1.00 0.00 N ATOM 129 CA TRP A 11 -5.167 -8.303 -0.720 1.00 0.00 C ATOM 130 C TRP A 11 -6.654 -8.030 -0.489 1.00 0.00 C ATOM 131 O TRP A 11 -7.233 -8.445 0.515 1.00 0.00 O ATOM 132 CB TRP A 11 -4.500 -8.714 0.598 1.00 0.00 C ATOM 133 CG TRP A 11 -3.901 -10.072 0.451 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.587 -10.358 0.570 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.572 -11.333 0.163 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.405 -11.715 0.375 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.600 -12.360 0.119 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.915 -11.680 -0.063 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.949 -13.686 -0.139 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.271 -13.016 -0.324 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.289 -14.017 -0.361 1.00 0.00 C ATOM 0 H TRP A 11 -3.864 -6.657 -0.613 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.069 -9.115 -1.441 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.729 -7.992 0.868 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.233 -8.714 1.404 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.805 -9.644 0.783 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.499 -12.183 0.415 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.678 -10.917 -0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.188 -14.452 -0.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.306 -13.272 -0.497 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.568 -15.041 -0.561 1.00 0.00 H new ATOM 152 N GLY A 12 -7.269 -7.326 -1.428 1.00 0.00 N ATOM 153 CA GLY A 12 -8.686 -6.998 -1.307 1.00 0.00 C ATOM 154 C GLY A 12 -8.872 -5.603 -0.721 1.00 0.00 C ATOM 155 O GLY A 12 -9.996 -5.178 -0.452 1.00 0.00 O ATOM 0 H GLY A 12 -6.818 -6.974 -2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.161 -7.052 -2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.181 -7.733 -0.672 1.00 0.00 H new ATOM 159 N LYS A 13 -7.763 -4.895 -0.528 1.00 0.00 N ATOM 160 CA LYS A 13 -7.815 -3.543 0.023 1.00 0.00 C ATOM 161 C LYS A 13 -6.974 -2.587 -0.819 1.00 0.00 C ATOM 162 O LYS A 13 -5.972 -2.985 -1.411 1.00 0.00 O ATOM 163 CB LYS A 13 -7.298 -3.549 1.463 1.00 0.00 C ATOM 164 CG LYS A 13 -8.212 -4.414 2.330 1.00 0.00 C ATOM 165 CD LYS A 13 -7.700 -4.416 3.772 1.00 0.00 C ATOM 166 CE LYS A 13 -8.578 -5.332 4.627 1.00 0.00 C ATOM 167 NZ LYS A 13 -9.967 -4.795 4.664 1.00 0.00 N ATOM 0 H LYS A 13 -6.824 -5.231 -0.743 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.851 -3.203 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.279 -3.935 1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.265 -2.532 1.853 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.232 -4.031 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.241 -5.432 1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.665 -4.757 3.801 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.713 -3.403 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.578 -6.341 4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.176 -5.400 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.476 -5.205 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.937 -3.760 4.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.459 -5.045 3.783 1.00 0.00 H new ATOM 181 N LYS A 14 -7.381 -1.321 -0.861 1.00 0.00 N ATOM 182 CA LYS A 14 -6.653 -0.315 -1.625 1.00 0.00 C ATOM 183 C LYS A 14 -5.842 0.577 -0.694 1.00 0.00 C ATOM 184 O LYS A 14 -6.281 0.906 0.407 1.00 0.00 O ATOM 185 CB LYS A 14 -7.639 0.536 -2.424 1.00 0.00 C ATOM 186 CG LYS A 14 -8.603 1.246 -1.471 1.00 0.00 C ATOM 187 CD LYS A 14 -9.602 2.077 -2.276 1.00 0.00 C ATOM 188 CE LYS A 14 -10.577 2.770 -1.321 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.545 3.586 -2.106 1.00 0.00 N ATOM 0 H LYS A 14 -8.207 -0.970 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.970 -0.820 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.099 1.270 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.197 -0.093 -3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.132 0.514 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.047 1.888 -0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.074 2.819 -2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.148 1.437 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.109 2.028 -0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.030 3.405 -0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.208 4.057 -1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.029 4.303 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.075 2.968 -2.754 1.00 0.00 H new ATOM 203 N CYS A 15 -4.652 0.960 -1.144 1.00 0.00 N ATOM 204 CA CYS A 15 -3.782 1.810 -0.338 1.00 0.00 C ATOM 205 C CYS A 15 -4.340 3.229 -0.284 1.00 0.00 C ATOM 206 O CYS A 15 -4.622 3.835 -1.319 1.00 0.00 O ATOM 207 CB CYS A 15 -2.379 1.831 -0.939 1.00 0.00 C ATOM 208 SG CYS A 15 -1.180 2.291 0.337 1.00 0.00 S ATOM 0 H CYS A 15 -4.270 0.699 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.734 1.408 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.133 0.851 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.337 2.541 -1.765 1.00 0.00 H new ATOM 213 N CYS A 16 -4.499 3.752 0.928 1.00 0.00 N ATOM 214 CA CYS A 16 -5.034 5.097 1.108 1.00 0.00 C ATOM 215 C CYS A 16 -4.472 6.046 0.059 1.00 0.00 C ATOM 216 O CYS A 16 -5.173 6.934 -0.425 1.00 0.00 O ATOM 217 CB CYS A 16 -4.689 5.611 2.506 1.00 0.00 C ATOM 218 SG CYS A 16 -6.196 6.192 3.321 1.00 0.00 S ATOM 0 H CYS A 16 -4.267 3.268 1.795 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.117 5.055 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.227 4.817 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.963 6.421 2.439 1.00 0.00 H new ATOM 223 N ASP A 17 -3.208 5.847 -0.292 1.00 0.00 N ATOM 224 CA ASP A 17 -2.562 6.684 -1.296 1.00 0.00 C ATOM 225 C ASP A 17 -1.829 5.827 -2.321 1.00 0.00 C ATOM 226 O ASP A 17 -0.725 5.365 -2.076 1.00 0.00 O ATOM 227 CB ASP A 17 -1.574 7.636 -0.618 1.00 0.00 C ATOM 228 CG ASP A 17 -2.331 8.717 0.144 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.527 8.837 -0.065 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.704 9.412 0.927 1.00 0.00 O ATOM 0 H ASP A 17 -2.612 5.118 0.101 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.329 7.262 -1.811 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.931 7.080 0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.925 8.093 -1.365 1.00 0.00 H new ATOM 235 N LEU A 18 -2.453 5.625 -3.475 1.00 0.00 N ATOM 236 CA LEU A 18 -1.846 4.821 -4.529 1.00 0.00 C ATOM 237 C LEU A 18 -0.993 5.686 -5.446 1.00 0.00 C ATOM 238 O LEU A 18 -0.313 5.179 -6.340 1.00 0.00 O ATOM 239 CB LEU A 18 -2.942 4.133 -5.347 1.00 0.00 C ATOM 240 CG LEU A 18 -3.624 3.062 -4.488 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.010 2.755 -5.063 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.783 1.776 -4.496 1.00 0.00 C ATOM 0 H LEU A 18 -3.372 6.003 -3.704 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.206 4.070 -4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.675 4.867 -5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.513 3.679 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.719 3.430 -3.466 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.496 1.994 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.614 3.662 -5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.907 2.390 -6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.272 1.018 -3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.687 1.411 -5.518 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.793 1.986 -4.091 1.00 0.00 H new ATOM 254 N ASP A 19 -1.034 6.995 -5.221 1.00 0.00 N ATOM 255 CA ASP A 19 -0.258 7.922 -6.035 1.00 0.00 C ATOM 256 C ASP A 19 1.102 8.191 -5.399 1.00 0.00 C ATOM 257 O ASP A 19 1.907 8.953 -5.934 1.00 0.00 O ATOM 258 CB ASP A 19 -1.022 9.240 -6.188 1.00 0.00 C ATOM 259 CG ASP A 19 -1.187 9.908 -4.828 1.00 0.00 C ATOM 260 OD1 ASP A 19 -0.746 9.330 -3.850 1.00 0.00 O ATOM 261 OD2 ASP A 19 -1.755 10.987 -4.785 1.00 0.00 O ATOM 0 H ASP A 19 -1.591 7.435 -4.488 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.101 7.473 -7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.486 9.904 -6.866 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.000 9.054 -6.632 1.00 0.00 H new ATOM 266 N ASN A 20 1.349 7.561 -4.256 1.00 0.00 N ATOM 267 CA ASN A 20 2.614 7.737 -3.554 1.00 0.00 C ATOM 268 C ASN A 20 3.137 6.406 -3.043 1.00 0.00 C ATOM 269 O ASN A 20 4.329 6.267 -2.796 1.00 0.00 O ATOM 270 CB ASN A 20 2.430 8.708 -2.383 1.00 0.00 C ATOM 271 CG ASN A 20 1.986 10.071 -2.891 1.00 0.00 C ATOM 272 OD1 ASN A 20 0.836 10.555 -2.510 1.00 0.00 O flip ATOM 273 ND2 ASN A 20 2.698 10.709 -3.665 1.00 0.00 N flip ATOM 0 H ASN A 20 0.694 6.927 -3.798 1.00 0.00 H new ATOM 0 HA ASN A 20 3.342 8.148 -4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.690 8.313 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.365 8.805 -1.832 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.597 10.329 -3.962 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.390 11.618 -4.010 1.00 0.00 H new ATOM 280 N PHE A 21 2.237 5.439 -2.885 1.00 0.00 N ATOM 281 CA PHE A 21 2.618 4.119 -2.393 1.00 0.00 C ATOM 282 C PHE A 21 2.315 3.055 -3.439 1.00 0.00 C ATOM 283 O PHE A 21 1.476 3.258 -4.317 1.00 0.00 O ATOM 284 CB PHE A 21 1.858 3.803 -1.105 1.00 0.00 C ATOM 285 CG PHE A 21 2.222 4.817 -0.046 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.692 6.110 -0.108 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.075 4.463 1.002 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.017 7.050 0.874 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.400 5.404 1.986 1.00 0.00 C ATOM 290 CZ PHE A 21 2.872 6.697 1.922 1.00 0.00 C ATOM 0 H PHE A 21 1.243 5.544 -3.090 1.00 0.00 H new ATOM 0 HA PHE A 21 3.689 4.120 -2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.784 3.823 -1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.104 2.798 -0.762 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.030 6.383 -0.917 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.483 3.464 1.053 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.608 8.048 0.823 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.060 5.131 2.796 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.124 7.422 2.681 1.00 0.00 H new ATOM 300 N TYR A 22 3.005 1.922 -3.342 1.00 0.00 N ATOM 301 CA TYR A 22 2.803 0.836 -4.291 1.00 0.00 C ATOM 302 C TYR A 22 2.689 -0.495 -3.552 1.00 0.00 C ATOM 303 O TYR A 22 3.090 -0.601 -2.390 1.00 0.00 O ATOM 304 CB TYR A 22 3.975 0.769 -5.273 1.00 0.00 C ATOM 305 CG TYR A 22 5.192 0.231 -4.570 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.417 -1.149 -4.505 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.113 1.109 -4.001 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.547 -1.636 -3.869 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.246 0.620 -3.363 1.00 0.00 C ATOM 310 CZ TYR A 22 7.470 -0.759 -3.292 1.00 0.00 C ATOM 311 OH TYR A 22 8.591 -1.252 -2.647 1.00 0.00 O ATOM 0 H TYR A 22 3.703 1.734 -2.622 1.00 0.00 H new ATOM 0 HA TYR A 22 1.881 1.025 -4.840 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.719 0.130 -6.118 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.183 1.761 -5.675 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.710 -1.833 -4.950 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.945 2.174 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.716 -2.701 -3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.955 1.305 -2.921 1.00 0.00 H new ATOM 0 HH TYR A 22 9.235 -0.526 -2.510 1.00 0.00 H new ATOM 321 N CYS A 23 2.130 -1.498 -4.234 1.00 0.00 N ATOM 322 CA CYS A 23 1.956 -2.809 -3.643 1.00 0.00 C ATOM 323 C CYS A 23 2.995 -3.794 -4.193 1.00 0.00 C ATOM 324 O CYS A 23 2.915 -4.194 -5.358 1.00 0.00 O ATOM 325 CB CYS A 23 0.556 -3.336 -3.912 1.00 0.00 C ATOM 326 SG CYS A 23 -0.629 -2.365 -2.951 1.00 0.00 S ATOM 0 H CYS A 23 1.794 -1.419 -5.194 1.00 0.00 H new ATOM 0 HA CYS A 23 2.097 -2.713 -2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.325 -3.268 -4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.490 -4.389 -3.638 1.00 0.00 H new ATOM 331 N PRO A 24 3.951 -4.192 -3.391 1.00 0.00 N ATOM 332 CA PRO A 24 5.009 -5.152 -3.812 1.00 0.00 C ATOM 333 C PRO A 24 4.424 -6.413 -4.441 1.00 0.00 C ATOM 334 O PRO A 24 3.346 -6.868 -4.062 1.00 0.00 O ATOM 335 CB PRO A 24 5.723 -5.485 -2.501 1.00 0.00 C ATOM 336 CG PRO A 24 5.485 -4.318 -1.615 1.00 0.00 C ATOM 337 CD PRO A 24 4.133 -3.761 -1.998 1.00 0.00 C ATOM 0 HA PRO A 24 5.666 -4.733 -4.574 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.328 -6.400 -2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.789 -5.644 -2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.499 -4.617 -0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.265 -3.567 -1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.344 -4.150 -1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.110 -2.675 -1.910 1.00 0.00 H new ATOM 345 N MET A 25 5.141 -6.960 -5.414 1.00 0.00 N ATOM 346 CA MET A 25 4.683 -8.167 -6.101 1.00 0.00 C ATOM 347 C MET A 25 4.952 -9.403 -5.253 1.00 0.00 C ATOM 348 O MET A 25 5.773 -10.247 -5.612 1.00 0.00 O ATOM 349 CB MET A 25 5.396 -8.304 -7.448 1.00 0.00 C ATOM 350 CG MET A 25 4.898 -7.220 -8.406 1.00 0.00 C ATOM 351 SD MET A 25 5.562 -7.532 -10.062 1.00 0.00 S ATOM 352 CE MET A 25 7.292 -7.147 -9.693 1.00 0.00 C ATOM 0 H MET A 25 6.034 -6.594 -5.745 1.00 0.00 H new ATOM 0 HA MET A 25 3.609 -8.082 -6.265 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.474 -8.215 -7.311 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.209 -9.291 -7.871 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.808 -7.216 -8.434 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.212 -6.237 -8.055 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.813 -6.893 -10.616 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.338 -6.302 -9.006 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.768 -8.014 -9.235 1.00 0.00 H new ATOM 362 N GLU A 26 4.254 -9.507 -4.125 1.00 0.00 N ATOM 363 CA GLU A 26 4.426 -10.641 -3.230 1.00 0.00 C ATOM 364 C GLU A 26 3.071 -11.135 -2.731 1.00 0.00 C ATOM 365 O GLU A 26 2.039 -10.523 -3.001 1.00 0.00 O ATOM 366 CB GLU A 26 5.296 -10.243 -2.037 1.00 0.00 C ATOM 367 CG GLU A 26 6.724 -9.968 -2.514 1.00 0.00 C ATOM 368 CD GLU A 26 7.574 -9.468 -1.353 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.007 -9.154 -0.320 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.783 -9.412 -1.512 1.00 0.00 O ATOM 0 H GLU A 26 3.567 -8.821 -3.812 1.00 0.00 H new ATOM 0 HA GLU A 26 4.916 -11.444 -3.781 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.886 -9.356 -1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.297 -11.039 -1.293 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.159 -10.877 -2.929 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.713 -9.227 -3.313 1.00 0.00 H new ATOM 377 N PHE A 27 3.085 -12.242 -2.008 1.00 0.00 N ATOM 378 CA PHE A 27 1.856 -12.814 -1.463 1.00 0.00 C ATOM 379 C PHE A 27 1.311 -11.943 -0.335 1.00 0.00 C ATOM 380 O PHE A 27 0.181 -12.129 0.114 1.00 0.00 O ATOM 381 CB PHE A 27 2.114 -14.231 -0.948 1.00 0.00 C ATOM 382 CG PHE A 27 3.571 -14.378 -0.581 1.00 0.00 C ATOM 383 CD1 PHE A 27 3.973 -14.267 0.752 1.00 0.00 C ATOM 384 CD2 PHE A 27 4.520 -14.617 -1.583 1.00 0.00 C ATOM 385 CE1 PHE A 27 5.327 -14.399 1.088 1.00 0.00 C ATOM 386 CE2 PHE A 27 5.872 -14.748 -1.249 1.00 0.00 C ATOM 387 CZ PHE A 27 6.275 -14.641 0.087 1.00 0.00 C ATOM 0 H PHE A 27 3.931 -12.765 -1.782 1.00 0.00 H new ATOM 0 HA PHE A 27 1.115 -12.855 -2.261 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.487 -14.433 -0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.845 -14.961 -1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.241 -14.080 1.523 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.208 -14.700 -2.614 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.639 -14.314 2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.604 -14.932 -2.021 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.318 -14.745 0.346 1.00 0.00 H new ATOM 397 N ILE A 28 2.117 -10.983 0.107 1.00 0.00 N ATOM 398 CA ILE A 28 1.701 -10.073 1.166 1.00 0.00 C ATOM 399 C ILE A 28 2.246 -8.671 0.915 1.00 0.00 C ATOM 400 O ILE A 28 3.117 -8.187 1.634 1.00 0.00 O ATOM 401 CB ILE A 28 2.191 -10.583 2.513 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.661 -10.992 2.400 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.355 -11.791 2.940 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.218 -11.292 3.792 1.00 0.00 C ATOM 0 H ILE A 28 3.058 -10.816 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 28 0.612 -10.027 1.173 1.00 0.00 H new ATOM 0 HB ILE A 28 2.090 -9.793 3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.757 -11.870 1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.236 -10.194 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.708 -12.155 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.308 -11.498 3.023 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.452 -12.582 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.265 -11.583 3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.137 -10.402 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.650 -12.105 4.244 1.00 0.00 H new ATOM 416 N PRO A 29 1.750 -8.015 -0.094 1.00 0.00 N ATOM 417 CA PRO A 29 2.199 -6.636 -0.461 1.00 0.00 C ATOM 418 C PRO A 29 1.939 -5.633 0.652 1.00 0.00 C ATOM 419 O PRO A 29 0.890 -5.667 1.285 1.00 0.00 O ATOM 420 CB PRO A 29 1.366 -6.294 -1.703 1.00 0.00 C ATOM 421 CG PRO A 29 0.876 -7.608 -2.222 1.00 0.00 C ATOM 422 CD PRO A 29 0.702 -8.500 -1.002 1.00 0.00 C ATOM 0 HA PRO A 29 3.274 -6.594 -0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.535 -5.636 -1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.967 -5.775 -2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.066 -7.490 -2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.589 -8.041 -2.924 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.291 -8.398 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.836 -9.553 -1.248 1.00 0.00 H new ATOM 430 N HIS A 30 2.890 -4.728 0.866 1.00 0.00 N ATOM 431 CA HIS A 30 2.740 -3.702 1.895 1.00 0.00 C ATOM 432 C HIS A 30 2.932 -2.313 1.294 1.00 0.00 C ATOM 433 O HIS A 30 3.876 -2.075 0.541 1.00 0.00 O ATOM 434 CB HIS A 30 3.759 -3.924 3.011 1.00 0.00 C ATOM 435 CG HIS A 30 3.511 -5.255 3.664 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.187 -6.404 3.290 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.651 -5.634 4.665 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.731 -7.411 4.057 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.792 -6.996 4.913 1.00 0.00 N ATOM 0 H HIS A 30 3.766 -4.683 0.346 1.00 0.00 H new ATOM 0 HA HIS A 30 1.734 -3.773 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.770 -3.889 2.606 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.684 -3.126 3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.969 -4.975 5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.081 -8.430 3.989 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.288 -7.557 5.600 1.00 0.00 H new ATOM 447 N CYS A 31 2.028 -1.398 1.634 1.00 0.00 N ATOM 448 CA CYS A 31 2.109 -0.035 1.114 1.00 0.00 C ATOM 449 C CYS A 31 3.494 0.548 1.359 1.00 0.00 C ATOM 450 O CYS A 31 3.902 0.735 2.505 1.00 0.00 O ATOM 451 CB CYS A 31 1.057 0.844 1.795 1.00 0.00 C ATOM 452 SG CYS A 31 -0.571 0.511 1.077 1.00 0.00 S ATOM 0 H CYS A 31 1.241 -1.571 2.259 1.00 0.00 H new ATOM 0 HA CYS A 31 1.923 -0.062 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.041 0.645 2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.312 1.896 1.670 1.00 0.00 H new ATOM 457 N LYS A 32 4.205 0.836 0.275 1.00 0.00 N ATOM 458 CA LYS A 32 5.540 1.403 0.384 1.00 0.00 C ATOM 459 C LYS A 32 5.647 2.682 -0.436 1.00 0.00 C ATOM 460 O LYS A 32 5.371 2.680 -1.633 1.00 0.00 O ATOM 461 CB LYS A 32 6.579 0.390 -0.100 1.00 0.00 C ATOM 462 CG LYS A 32 7.985 1.011 -0.066 1.00 0.00 C ATOM 463 CD LYS A 32 8.353 1.361 1.378 1.00 0.00 C ATOM 464 CE LYS A 32 9.852 1.616 1.475 1.00 0.00 C ATOM 465 NZ LYS A 32 10.197 2.014 2.870 1.00 0.00 N ATOM 0 H LYS A 32 3.881 0.687 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 32 5.729 1.642 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.551 -0.499 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.340 0.070 -1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.713 0.313 -0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.014 1.906 -0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.802 2.244 1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.068 0.547 2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.404 0.719 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.144 2.401 0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.220 2.189 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.680 2.881 3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.932 1.251 3.525 1.00 0.00 H new ATOM 479 N LYS A 33 6.076 3.763 0.210 1.00 0.00 N ATOM 480 CA LYS A 33 6.233 5.040 -0.472 1.00 0.00 C ATOM 481 C LYS A 33 7.355 4.977 -1.508 1.00 0.00 C ATOM 482 O LYS A 33 8.431 4.453 -1.235 1.00 0.00 O ATOM 483 CB LYS A 33 6.534 6.143 0.540 1.00 0.00 C ATOM 484 CG LYS A 33 6.628 7.489 -0.181 1.00 0.00 C ATOM 485 CD LYS A 33 6.639 8.622 0.848 1.00 0.00 C ATOM 486 CE LYS A 33 5.240 9.234 0.950 1.00 0.00 C ATOM 487 NZ LYS A 33 5.017 10.151 -0.203 1.00 0.00 N ATOM 0 H LYS A 33 6.320 3.778 1.200 1.00 0.00 H new ATOM 0 HA LYS A 33 5.298 5.262 -0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.751 6.179 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.469 5.930 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.533 7.526 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.784 7.609 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.953 8.241 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.361 9.385 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.486 8.447 0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.137 9.779 1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.998 10.328 -0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.508 11.051 -0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.389 9.715 -1.071 1.00 0.00 H new