USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 2 THR OG1 : rot -32:sc= 0.193 USER MOD Single : A 9 HIS : no HD1:sc= -0.568 X(o=-0.57,f=-0.57) USER MOD Single : A 12 THR OG1 : rot 144:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 14 ASN : amide:sc= -0.723 X(o=-0.72,f=-0.77) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= -0.228 (180deg=-1.8!) USER MOD Single : A 21 ASN : amide:sc= -0.293 K(o=-0.29,f=-4.2!) USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= -0.167 (180deg=-0.657) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.797 -7.149 -1.135 1.00 0.00 N ATOM 12 CA THR A 2 -7.523 -7.628 -1.428 1.00 0.00 C ATOM 13 C THR A 2 -6.582 -6.507 -1.310 1.00 0.00 C ATOM 14 O THR A 2 -7.020 -5.367 -1.086 1.00 0.00 O ATOM 15 CB THR A 2 -7.484 -8.096 -2.892 1.00 0.00 C ATOM 16 OG1 THR A 2 -7.879 -7.007 -3.735 1.00 0.00 O ATOM 17 CG2 THR A 2 -8.449 -9.275 -3.110 1.00 0.00 C ATOM 0 HA THR A 2 -7.269 -8.446 -0.754 1.00 0.00 H new ATOM 0 HB THR A 2 -6.472 -8.421 -3.134 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.535 -6.451 -3.265 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.407 -9.592 -4.152 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.160 -10.106 -2.466 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.465 -8.964 -2.866 1.00 0.00 H new ATOM 25 N CYS A 3 -5.235 -6.706 -1.495 1.00 0.00 N ATOM 26 CA CYS A 3 -4.386 -5.603 -1.514 1.00 0.00 C ATOM 27 C CYS A 3 -4.481 -5.015 -2.927 1.00 0.00 C ATOM 28 O CYS A 3 -3.517 -5.000 -3.694 1.00 0.00 O ATOM 29 CB CYS A 3 -2.971 -5.984 -0.889 1.00 0.00 C ATOM 30 SG CYS A 3 -2.047 -7.384 -1.589 1.00 0.00 S ATOM 0 H CYS A 3 -4.785 -7.612 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.662 -4.778 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.333 -5.102 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.123 -6.187 0.171 1.00 0.00 H new ATOM 35 N GLU A 4 -5.743 -4.418 -3.288 1.00 0.00 N ATOM 36 CA GLU A 4 -5.955 -3.579 -4.444 1.00 0.00 C ATOM 37 C GLU A 4 -6.402 -2.257 -3.905 1.00 0.00 C ATOM 38 O GLU A 4 -6.070 -1.212 -4.470 1.00 0.00 O ATOM 39 CB GLU A 4 -7.158 -4.121 -5.258 1.00 0.00 C ATOM 40 CG GLU A 4 -7.640 -3.076 -6.326 1.00 0.00 C ATOM 41 CD GLU A 4 -6.578 -2.609 -7.298 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.471 -3.156 -7.346 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.863 -1.530 -8.139 1.00 0.00 O ATOM 0 H GLU A 4 -6.589 -4.554 -2.735 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.057 -3.534 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.875 -5.049 -5.755 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.979 -4.359 -4.582 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.462 -3.513 -6.893 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.040 -2.206 -5.805 1.00 0.00 H new ATOM 50 N ASP A 5 -7.139 -2.188 -2.742 1.00 0.00 N ATOM 51 CA ASP A 5 -7.478 -0.904 -2.213 1.00 0.00 C ATOM 52 C ASP A 5 -6.273 -0.443 -1.517 1.00 0.00 C ATOM 53 O ASP A 5 -6.026 0.758 -1.347 1.00 0.00 O ATOM 54 CB ASP A 5 -8.590 -1.047 -1.160 1.00 0.00 C ATOM 55 CG ASP A 5 -8.928 0.302 -0.576 1.00 0.00 C ATOM 56 OD1 ASP A 5 -8.671 1.463 -1.298 1.00 0.00 O ATOM 57 OD2 ASP A 5 -9.453 0.376 0.541 1.00 0.00 O ATOM 0 H ASP A 5 -7.475 -2.989 -2.208 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.813 -0.229 -3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.477 -1.488 -1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.267 -1.724 -0.369 1.00 0.00 H new ATOM 62 N CYS A 6 -5.418 -1.412 -1.056 1.00 0.00 N ATOM 63 CA CYS A 6 -4.318 -1.048 -0.304 1.00 0.00 C ATOM 64 C CYS A 6 -3.358 -0.218 -1.128 1.00 0.00 C ATOM 65 O CYS A 6 -2.901 0.781 -0.584 1.00 0.00 O ATOM 66 CB CYS A 6 -3.620 -2.287 0.167 1.00 0.00 C ATOM 67 SG CYS A 6 -4.654 -3.383 1.158 1.00 0.00 S ATOM 0 H CYS A 6 -5.523 -2.413 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.652 -0.453 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.253 -2.837 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.748 -1.999 0.754 1.00 0.00 H new ATOM 72 N PRO A 7 -2.967 -0.516 -2.491 1.00 0.00 N ATOM 73 CA PRO A 7 -2.265 0.383 -3.383 1.00 0.00 C ATOM 74 C PRO A 7 -2.433 1.877 -3.253 1.00 0.00 C ATOM 75 O PRO A 7 -1.773 2.612 -3.993 1.00 0.00 O ATOM 76 CB PRO A 7 -2.690 -0.133 -4.749 1.00 0.00 C ATOM 77 CG PRO A 7 -2.450 -1.608 -4.489 1.00 0.00 C ATOM 78 CD PRO A 7 -3.192 -1.773 -3.141 1.00 0.00 C ATOM 0 HA PRO A 7 -1.202 0.347 -3.145 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.729 0.095 -4.988 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.082 0.262 -5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.866 -2.241 -5.273 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.390 -1.850 -4.412 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.255 -1.967 -3.287 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.793 -2.604 -2.560 1.00 0.00 H new ATOM 86 N GLU A 8 -3.278 2.456 -2.339 1.00 0.00 N ATOM 87 CA GLU A 8 -3.335 3.849 -2.247 1.00 0.00 C ATOM 88 C GLU A 8 -2.930 4.273 -0.854 1.00 0.00 C ATOM 89 O GLU A 8 -2.549 5.425 -0.625 1.00 0.00 O ATOM 90 CB GLU A 8 -4.807 4.203 -2.471 1.00 0.00 C ATOM 91 CG GLU A 8 -5.026 5.711 -2.412 1.00 0.00 C ATOM 92 CD GLU A 8 -6.462 5.976 -2.720 1.00 0.00 C ATOM 93 OE1 GLU A 8 -7.236 5.032 -2.916 1.00 0.00 O ATOM 94 OE2 GLU A 8 -6.927 7.279 -2.801 1.00 0.00 O ATOM 0 H GLU A 8 -3.889 1.948 -1.699 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.676 4.339 -2.963 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.132 3.823 -3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.421 3.714 -1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.770 6.096 -1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.381 6.219 -3.129 1.00 0.00 H new ATOM 101 N HIS A 9 -2.983 3.348 0.167 1.00 0.00 N ATOM 102 CA HIS A 9 -2.837 3.734 1.530 1.00 0.00 C ATOM 103 C HIS A 9 -1.394 4.066 1.915 1.00 0.00 C ATOM 104 O HIS A 9 -1.154 4.503 3.052 1.00 0.00 O ATOM 105 CB HIS A 9 -3.337 2.585 2.452 1.00 0.00 C ATOM 106 CG HIS A 9 -3.320 3.021 3.898 1.00 0.00 C ATOM 107 ND1 HIS A 9 -3.958 4.125 4.414 1.00 0.00 N ATOM 108 CD2 HIS A 9 -2.673 2.416 4.886 1.00 0.00 C ATOM 109 CE1 HIS A 9 -3.677 4.203 5.776 1.00 0.00 C ATOM 110 NE2 HIS A 9 -2.923 3.203 6.042 1.00 0.00 N ATOM 0 H HIS A 9 -3.127 2.348 0.024 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.430 4.639 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.348 2.295 2.166 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.705 1.707 2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.081 1.515 4.824 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.025 4.955 6.468 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -2.549 2.997 6.968 1.00 0.00 H new ATOM 119 N CYS A 10 -0.330 3.896 1.043 1.00 0.00 N ATOM 120 CA CYS A 10 0.974 4.319 1.470 1.00 0.00 C ATOM 121 C CYS A 10 1.399 5.359 0.531 1.00 0.00 C ATOM 122 O CYS A 10 2.473 5.962 0.676 1.00 0.00 O ATOM 123 CB CYS A 10 1.981 3.167 1.521 1.00 0.00 C ATOM 124 SG CYS A 10 3.639 3.670 2.078 1.00 0.00 S ATOM 0 H CYS A 10 -0.385 3.491 0.108 1.00 0.00 H new ATOM 0 HA CYS A 10 0.929 4.699 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.602 2.394 2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.060 2.721 0.530 1.00 0.00 H new ATOM 129 N ALA A 11 0.481 5.735 -0.449 1.00 0.00 N ATOM 130 CA ALA A 11 0.697 6.905 -1.214 1.00 0.00 C ATOM 131 C ALA A 11 0.426 8.028 -0.298 1.00 0.00 C ATOM 132 O ALA A 11 0.730 9.186 -0.604 1.00 0.00 O ATOM 133 CB ALA A 11 -0.250 6.978 -2.421 1.00 0.00 C ATOM 0 H ALA A 11 -0.370 5.221 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 11 1.711 6.924 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.053 7.891 -2.983 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.087 6.113 -3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.283 6.982 -2.073 1.00 0.00 H new ATOM 139 N THR A 12 -0.150 7.708 0.930 1.00 0.00 N ATOM 140 CA THR A 12 -0.272 8.624 1.970 1.00 0.00 C ATOM 141 C THR A 12 0.990 9.429 2.144 1.00 0.00 C ATOM 142 O THR A 12 0.909 10.627 2.435 1.00 0.00 O ATOM 143 CB THR A 12 -0.495 7.736 3.193 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.662 6.940 2.974 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.664 8.590 4.461 1.00 0.00 C ATOM 0 H THR A 12 -0.521 6.784 1.150 1.00 0.00 H new ATOM 0 HA THR A 12 -1.070 9.346 1.798 1.00 0.00 H new ATOM 0 HB THR A 12 0.372 7.092 3.337 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.533 6.054 3.372 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.822 7.938 5.320 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.233 9.188 4.619 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.524 9.250 4.343 1.00 0.00 H new ATOM 153 N GLN A 13 2.266 8.837 1.984 1.00 0.00 N ATOM 154 CA GLN A 13 3.413 9.656 2.227 1.00 0.00 C ATOM 155 C GLN A 13 4.695 9.083 1.701 1.00 0.00 C ATOM 156 O GLN A 13 5.693 9.806 1.625 1.00 0.00 O ATOM 157 CB GLN A 13 3.578 9.801 3.751 1.00 0.00 C ATOM 158 CG GLN A 13 3.830 8.420 4.373 1.00 0.00 C ATOM 159 CD GLN A 13 3.934 8.550 5.853 1.00 0.00 C ATOM 160 OE1 GLN A 13 3.739 9.645 6.395 1.00 0.00 O ATOM 161 NE2 GLN A 13 4.243 7.432 6.624 1.00 0.00 N ATOM 0 H GLN A 13 2.449 7.872 1.709 1.00 0.00 H new ATOM 0 HA GLN A 13 3.237 10.601 1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.409 10.470 3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.683 10.248 4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.019 7.740 4.114 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.747 7.990 3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.403 6.531 6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.309 7.515 7.639 1.00 0.00 H new ATOM 170 N ASN A 14 4.807 7.755 1.338 1.00 0.00 N ATOM 171 CA ASN A 14 6.098 7.265 0.959 1.00 0.00 C ATOM 172 C ASN A 14 6.044 6.608 -0.345 1.00 0.00 C ATOM 173 O ASN A 14 7.093 6.471 -0.988 1.00 0.00 O ATOM 174 CB ASN A 14 6.498 6.098 1.912 1.00 0.00 C ATOM 175 CG ASN A 14 6.801 6.542 3.309 1.00 0.00 C ATOM 176 OD1 ASN A 14 6.313 5.941 4.273 1.00 0.00 O ATOM 177 ND2 ASN A 14 7.691 7.597 3.529 1.00 0.00 N ATOM 0 H ASN A 14 4.045 7.077 1.313 1.00 0.00 H new ATOM 0 HA ASN A 14 6.777 8.117 0.975 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.689 5.369 1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.372 5.590 1.504 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.935 7.868 4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.096 8.096 2.737 1.00 0.00 H new ATOM 184 N ALA A 15 4.886 6.037 -0.804 1.00 0.00 N ATOM 185 CA ALA A 15 5.028 5.000 -1.721 1.00 0.00 C ATOM 186 C ALA A 15 3.765 4.663 -2.425 1.00 0.00 C ATOM 187 O ALA A 15 2.910 5.534 -2.597 1.00 0.00 O ATOM 188 CB ALA A 15 5.522 3.815 -0.909 1.00 0.00 C ATOM 0 H ALA A 15 3.934 6.295 -0.542 1.00 0.00 H new ATOM 0 HA ALA A 15 5.719 5.288 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.658 2.956 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.473 4.067 -0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.790 3.571 -0.139 1.00 0.00 H new ATOM 194 N ARG A 16 3.535 3.363 -2.865 1.00 0.00 N ATOM 195 CA ARG A 16 2.290 3.008 -3.382 1.00 0.00 C ATOM 196 C ARG A 16 1.905 1.911 -2.431 1.00 0.00 C ATOM 197 O ARG A 16 2.165 2.144 -1.250 1.00 0.00 O ATOM 198 CB ARG A 16 2.366 2.645 -4.868 1.00 0.00 C ATOM 199 CG ARG A 16 0.958 2.479 -5.418 1.00 0.00 C ATOM 200 CD ARG A 16 1.025 2.245 -6.926 1.00 0.00 C ATOM 201 NE ARG A 16 -0.283 2.472 -7.473 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.609 2.059 -8.784 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.309 1.316 -9.565 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.872 2.387 -9.312 1.00 0.00 N ATOM 0 H ARG A 16 4.225 2.612 -2.843 1.00 0.00 H new ATOM 0 HA ARG A 16 1.534 3.793 -3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.894 3.424 -5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.931 1.723 -5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.462 1.640 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.365 3.368 -5.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.750 2.918 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.355 1.228 -7.139 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.989 2.940 -6.905 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.222 1.071 -9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.057 1.026 -10.510 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.538 2.916 -8.749 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.121 2.095 -10.257 1.00 0.00 H new ATOM 218 N ALA A 17 1.422 0.616 -2.736 1.00 0.00 N ATOM 219 CA ALA A 17 1.269 -0.244 -1.587 1.00 0.00 C ATOM 220 C ALA A 17 1.176 -1.711 -1.793 1.00 0.00 C ATOM 221 O ALA A 17 0.717 -2.190 -2.837 1.00 0.00 O ATOM 222 CB ALA A 17 0.009 0.158 -0.848 1.00 0.00 C ATOM 0 H ALA A 17 1.179 0.239 -3.652 1.00 0.00 H new ATOM 0 HA ALA A 17 2.208 -0.093 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.122 -0.483 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.091 1.196 -0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.851 0.050 -1.509 1.00 0.00 H new ATOM 228 N LYS A 18 1.613 -2.501 -0.707 1.00 0.00 N ATOM 229 CA LYS A 18 1.443 -3.901 -0.603 1.00 0.00 C ATOM 230 C LYS A 18 2.089 -4.254 0.725 1.00 0.00 C ATOM 231 O LYS A 18 2.944 -3.461 1.130 1.00 0.00 O ATOM 232 CB LYS A 18 2.202 -4.625 -1.762 1.00 0.00 C ATOM 233 CG LYS A 18 3.726 -4.401 -1.642 1.00 0.00 C ATOM 234 CD LYS A 18 4.568 -4.950 -2.843 1.00 0.00 C ATOM 235 CE LYS A 18 4.371 -6.451 -3.188 1.00 0.00 C ATOM 236 NZ LYS A 18 3.104 -6.690 -3.914 1.00 0.00 N ATOM 0 H LYS A 18 2.095 -2.100 0.098 1.00 0.00 H new ATOM 0 HA LYS A 18 0.396 -4.200 -0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.983 -5.693 -1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.849 -4.251 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.915 -3.332 -1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.077 -4.873 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.328 -4.361 -3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.623 -4.784 -2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.208 -6.797 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.379 -7.038 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.454 -7.230 -3.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.669 -5.779 -4.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.298 -7.229 -4.782 1.00 0.00 H new ATOM 250 N CYS A 19 1.813 -5.357 1.571 1.00 0.00 N ATOM 251 CA CYS A 19 0.709 -6.264 1.490 1.00 0.00 C ATOM 252 C CYS A 19 0.940 -6.946 2.842 1.00 0.00 C ATOM 253 O CYS A 19 1.265 -8.133 2.903 1.00 0.00 O ATOM 254 CB CYS A 19 0.760 -7.186 0.204 1.00 0.00 C ATOM 255 SG CYS A 19 -0.728 -8.214 -0.112 1.00 0.00 S ATOM 0 H CYS A 19 2.432 -5.588 2.348 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.291 -5.851 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.930 -6.552 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.622 -7.847 0.290 1.00 0.00 H new ATOM 260 N ASP A 20 0.990 -6.092 3.994 1.00 0.00 N ATOM 261 CA ASP A 20 1.635 -6.443 5.272 1.00 0.00 C ATOM 262 C ASP A 20 0.850 -7.541 5.987 1.00 0.00 C ATOM 263 O ASP A 20 0.119 -8.270 5.314 1.00 0.00 O ATOM 264 CB ASP A 20 1.819 -5.124 6.118 1.00 0.00 C ATOM 265 CG ASP A 20 2.568 -5.250 7.424 1.00 0.00 C ATOM 266 OD1 ASP A 20 3.159 -6.294 7.715 1.00 0.00 O ATOM 267 OD2 ASP A 20 2.583 -4.162 8.325 1.00 0.00 O ATOM 0 H ASP A 20 0.571 -5.162 4.003 1.00 0.00 H new ATOM 0 HA ASP A 20 2.627 -6.865 5.109 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.338 -4.393 5.498 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.831 -4.717 6.331 1.00 0.00 H new ATOM 272 N ASN A 21 0.957 -7.791 7.380 1.00 0.00 N ATOM 273 CA ASN A 21 0.396 -8.982 7.918 1.00 0.00 C ATOM 274 C ASN A 21 -1.074 -8.964 7.793 1.00 0.00 C ATOM 275 O ASN A 21 -1.705 -10.025 7.786 1.00 0.00 O ATOM 276 CB ASN A 21 0.681 -9.162 9.428 1.00 0.00 C ATOM 277 CG ASN A 21 0.050 -8.048 10.242 1.00 0.00 C ATOM 278 OD1 ASN A 21 0.016 -6.875 9.820 1.00 0.00 O ATOM 279 ND2 ASN A 21 -0.540 -8.370 11.474 1.00 0.00 N ATOM 0 H ASN A 21 1.414 -7.176 8.054 1.00 0.00 H new ATOM 0 HA ASN A 21 0.857 -9.791 7.352 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.293 -10.124 9.762 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.757 -9.176 9.599 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.997 -7.644 12.026 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.511 -9.330 11.818 1.00 0.00 H new ATOM 286 N ASP A 22 -1.741 -7.766 7.724 1.00 0.00 N ATOM 287 CA ASP A 22 -3.152 -7.778 7.645 1.00 0.00 C ATOM 288 C ASP A 22 -3.636 -6.539 7.024 1.00 0.00 C ATOM 289 O ASP A 22 -4.827 -6.399 6.730 1.00 0.00 O ATOM 290 CB ASP A 22 -3.786 -7.901 9.052 1.00 0.00 C ATOM 291 CG ASP A 22 -3.434 -6.749 9.985 1.00 0.00 C ATOM 292 OD1 ASP A 22 -2.619 -5.861 9.662 1.00 0.00 O ATOM 293 OD2 ASP A 22 -4.042 -6.702 11.243 1.00 0.00 O ATOM 0 H ASP A 22 -1.304 -6.844 7.724 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.441 -8.639 7.042 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.870 -7.955 8.949 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.462 -8.837 9.506 1.00 0.00 H new ATOM 298 N LYS A 23 -2.732 -5.552 6.759 1.00 0.00 N ATOM 299 CA LYS A 23 -3.118 -4.395 6.074 1.00 0.00 C ATOM 300 C LYS A 23 -1.963 -4.059 5.249 1.00 0.00 C ATOM 301 O LYS A 23 -0.891 -4.602 5.501 1.00 0.00 O ATOM 302 CB LYS A 23 -3.555 -3.279 7.088 1.00 0.00 C ATOM 303 CG LYS A 23 -2.582 -2.976 8.288 1.00 0.00 C ATOM 304 CD LYS A 23 -1.184 -2.437 7.948 1.00 0.00 C ATOM 305 CE LYS A 23 -0.448 -2.141 9.273 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.360 -3.355 10.117 1.00 0.00 N ATOM 0 H LYS A 23 -1.749 -5.583 7.029 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.996 -4.522 5.440 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.701 -2.354 6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.524 -3.559 7.501 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.070 -2.255 8.943 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.458 -3.895 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.628 -3.166 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.261 -1.532 7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.554 -1.769 9.061 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.972 -1.354 9.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.391 -3.231 10.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.269 -3.510 10.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.140 -4.178 9.520 1.00 0.00 H new ATOM 320 N CYS A 24 -2.074 -3.275 4.162 1.00 0.00 N ATOM 321 CA CYS A 24 -1.080 -3.346 3.186 1.00 0.00 C ATOM 322 C CYS A 24 -0.282 -2.118 3.159 1.00 0.00 C ATOM 323 O CYS A 24 -0.875 -1.037 3.280 1.00 0.00 O ATOM 324 CB CYS A 24 -1.877 -3.297 1.959 1.00 0.00 C ATOM 325 SG CYS A 24 -3.185 -4.527 2.010 1.00 0.00 S ATOM 0 H CYS A 24 -2.833 -2.618 3.979 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.420 -4.201 3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.308 -2.303 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.237 -3.474 1.095 1.00 0.00 H new ATOM 330 N VAL A 25 1.103 -2.151 3.009 1.00 0.00 N ATOM 331 CA VAL A 25 1.776 -0.938 3.273 1.00 0.00 C ATOM 332 C VAL A 25 2.444 -0.402 1.992 1.00 0.00 C ATOM 333 O VAL A 25 1.783 0.405 1.360 1.00 0.00 O ATOM 334 CB VAL A 25 2.705 -1.168 4.476 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.780 -2.222 4.180 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.363 0.158 4.872 1.00 0.00 C ATOM 0 H VAL A 25 1.672 -2.951 2.732 1.00 0.00 H new ATOM 0 HA VAL A 25 1.095 -0.136 3.559 1.00 0.00 H new ATOM 0 HB VAL A 25 2.100 -1.545 5.301 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.413 -2.352 5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.302 -3.170 3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.389 -1.894 3.338 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.022 -0.003 5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.943 0.541 4.033 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.592 0.881 5.141 1.00 0.00 H new ATOM 346 N CYS A 26 3.741 -0.689 1.479 1.00 0.00 N ATOM 347 CA CYS A 26 4.279 0.240 0.475 1.00 0.00 C ATOM 348 C CYS A 26 4.908 -0.395 -0.783 1.00 0.00 C ATOM 349 O CYS A 26 5.339 -1.552 -0.769 1.00 0.00 O ATOM 350 CB CYS A 26 5.419 1.019 1.150 1.00 0.00 C ATOM 351 SG CYS A 26 4.850 2.009 2.578 1.00 0.00 S ATOM 0 H CYS A 26 4.335 -1.476 1.739 1.00 0.00 H new ATOM 0 HA CYS A 26 3.423 0.826 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.186 0.318 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.885 1.679 0.418 1.00 0.00 H new ATOM 356 N GLU A 27 4.981 0.416 -1.976 1.00 0.00 N ATOM 357 CA GLU A 27 5.700 0.039 -3.214 1.00 0.00 C ATOM 358 C GLU A 27 6.331 1.310 -3.699 1.00 0.00 C ATOM 359 O GLU A 27 5.954 2.341 -3.174 1.00 0.00 O ATOM 360 CB GLU A 27 4.713 -0.366 -4.336 1.00 0.00 C ATOM 361 CG GLU A 27 4.043 -1.670 -4.005 1.00 0.00 C ATOM 362 CD GLU A 27 3.147 -2.098 -5.121 1.00 0.00 C ATOM 363 OE1 GLU A 27 2.826 -1.191 -6.126 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.707 -3.262 -5.144 1.00 0.00 O ATOM 0 H GLU A 27 4.528 1.327 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 27 6.386 -0.782 -3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.961 0.413 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.246 -0.455 -5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.796 -2.436 -3.822 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.465 -1.565 -3.087 1.00 0.00 H new ATOM 371 N PRO A 28 7.286 1.443 -4.704 1.00 0.00 N ATOM 372 CA PRO A 28 7.769 2.729 -5.045 1.00 0.00 C ATOM 373 C PRO A 28 6.754 3.406 -5.928 1.00 0.00 C ATOM 374 O PRO A 28 5.800 2.773 -6.390 1.00 0.00 O ATOM 375 CB PRO A 28 9.050 2.380 -5.814 1.00 0.00 C ATOM 376 CG PRO A 28 8.534 1.220 -6.648 1.00 0.00 C ATOM 377 CD PRO A 28 7.853 0.380 -5.517 1.00 0.00 C ATOM 0 HA PRO A 28 7.947 3.406 -4.210 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.410 3.208 -6.425 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.868 2.091 -5.155 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.830 1.537 -7.418 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.333 0.676 -7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.092 -0.297 -5.904 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.569 -0.228 -4.964 1.00 0.00 H new ATOM 385 N LYS A 29 6.874 4.764 -6.156 1.00 0.00 N ATOM 386 CA LYS A 29 5.879 5.478 -6.899 1.00 0.00 C ATOM 387 C LYS A 29 6.144 5.276 -8.359 1.00 0.00 C ATOM 388 O LYS A 29 5.532 4.403 -8.982 1.00 0.00 O ATOM 389 CB LYS A 29 6.002 6.980 -6.529 1.00 0.00 C ATOM 390 CG LYS A 29 7.414 7.495 -6.911 1.00 0.00 C ATOM 391 CD LYS A 29 7.706 8.869 -6.257 1.00 0.00 C ATOM 392 CE LYS A 29 6.696 9.947 -6.683 1.00 0.00 C ATOM 393 NZ LYS A 29 7.042 11.201 -5.990 1.00 0.00 N ATOM 0 H LYS A 29 7.651 5.336 -5.824 1.00 0.00 H new ATOM 0 HA LYS A 29 4.874 5.124 -6.669 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.239 7.557 -7.052 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.830 7.117 -5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.166 6.772 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.491 7.582 -7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.685 8.764 -5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.712 9.190 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.725 10.089 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.682 9.639 -6.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.370 11.946 -6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.995 11.054 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.005 11.489 -6.255 1.00 0.00 H new