USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 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 -28:sc= 0.0174 USER MOD Single : A 9 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-2.3!) USER MOD Single : A 12 THR OG1 : rot 150:sc= 1.02 USER MOD Single : A 13 GLN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 14 ASN : amide:sc= -1.18 K(o=-1.2,f=-5.8!) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.02 (180deg=-0.657) USER MOD Single : A 21 ASN : amide:sc= -0.459 X(o=-0.46,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 1.24 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.0261 (180deg=-0.291) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -7.874 -8.508 -1.169 1.00 0.00 N ATOM 12 CA THR A 2 -8.086 -7.324 -1.935 1.00 0.00 C ATOM 13 C THR A 2 -7.153 -6.301 -1.435 1.00 0.00 C ATOM 14 O THR A 2 -7.505 -5.121 -1.304 1.00 0.00 O ATOM 15 CB THR A 2 -9.540 -6.811 -1.914 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.952 -6.508 -0.589 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.466 -7.892 -2.494 1.00 0.00 C ATOM 0 HA THR A 2 -7.897 -7.556 -2.983 1.00 0.00 H new ATOM 0 HB THR A 2 -9.596 -5.902 -2.513 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.457 -7.069 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.496 -7.534 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.171 -8.112 -3.520 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.389 -8.798 -1.892 1.00 0.00 H new ATOM 25 N CYS A 3 -5.845 -6.659 -1.203 1.00 0.00 N ATOM 26 CA CYS A 3 -4.934 -5.689 -0.776 1.00 0.00 C ATOM 27 C CYS A 3 -4.546 -4.819 -1.976 1.00 0.00 C ATOM 28 O CYS A 3 -3.515 -4.142 -1.962 1.00 0.00 O ATOM 29 CB CYS A 3 -3.774 -6.290 0.082 1.00 0.00 C ATOM 30 SG CYS A 3 -2.836 -7.623 -0.710 1.00 0.00 S ATOM 0 H CYS A 3 -5.465 -7.598 -1.317 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.391 -5.009 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.084 -5.488 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.192 -6.667 1.015 1.00 0.00 H new ATOM 35 N GLU A 4 -5.467 -4.687 -3.037 1.00 0.00 N ATOM 36 CA GLU A 4 -5.409 -3.640 -3.973 1.00 0.00 C ATOM 37 C GLU A 4 -6.089 -2.421 -3.404 1.00 0.00 C ATOM 38 O GLU A 4 -6.373 -1.494 -4.169 1.00 0.00 O ATOM 39 CB GLU A 4 -6.265 -3.935 -5.226 1.00 0.00 C ATOM 40 CG GLU A 4 -7.736 -4.046 -4.723 1.00 0.00 C ATOM 41 CD GLU A 4 -8.717 -3.953 -5.834 1.00 0.00 C ATOM 42 OE1 GLU A 4 -8.403 -4.283 -6.981 1.00 0.00 O ATOM 43 OE2 GLU A 4 -9.991 -3.454 -5.560 1.00 0.00 O ATOM 0 H GLU A 4 -6.235 -5.340 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.352 -3.512 -4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.164 -3.139 -5.964 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.946 -4.859 -5.708 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.869 -4.994 -4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.932 -3.254 -4.000 1.00 0.00 H new ATOM 50 N ASP A 5 -6.519 -2.334 -2.072 1.00 0.00 N ATOM 51 CA ASP A 5 -7.473 -1.286 -1.732 1.00 0.00 C ATOM 52 C ASP A 5 -6.990 -0.023 -0.893 1.00 0.00 C ATOM 53 O ASP A 5 -7.747 0.949 -0.945 1.00 0.00 O ATOM 54 CB ASP A 5 -8.667 -1.953 -0.994 1.00 0.00 C ATOM 55 CG ASP A 5 -9.806 -0.978 -0.792 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.762 -0.017 0.217 1.00 0.00 O ATOM 57 OD2 ASP A 5 -10.800 -1.042 -1.527 1.00 0.00 O ATOM 0 H ASP A 5 -6.225 -2.941 -1.307 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.711 -0.841 -2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.018 -2.811 -1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.334 -2.331 -0.027 1.00 0.00 H new ATOM 62 N CYS A 6 -5.756 0.279 -0.130 1.00 0.00 N ATOM 63 CA CYS A 6 -4.562 -0.504 0.171 1.00 0.00 C ATOM 64 C CYS A 6 -3.368 -0.039 -0.691 1.00 0.00 C ATOM 65 O CYS A 6 -2.282 0.056 -0.116 1.00 0.00 O ATOM 66 CB CYS A 6 -4.671 -2.023 0.083 1.00 0.00 C ATOM 67 SG CYS A 6 -5.917 -2.742 1.216 1.00 0.00 S ATOM 0 H CYS A 6 -5.665 1.203 0.293 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.412 -0.300 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.921 -2.301 -0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.698 -2.461 0.303 1.00 0.00 H new ATOM 72 N PRO A 7 -3.401 0.290 -2.100 1.00 0.00 N ATOM 73 CA PRO A 7 -2.223 0.463 -2.836 1.00 0.00 C ATOM 74 C PRO A 7 -1.939 1.933 -2.921 1.00 0.00 C ATOM 75 O PRO A 7 -0.899 2.362 -3.427 1.00 0.00 O ATOM 76 CB PRO A 7 -2.619 -0.057 -4.212 1.00 0.00 C ATOM 77 CG PRO A 7 -3.933 0.676 -4.350 1.00 0.00 C ATOM 78 CD PRO A 7 -4.546 0.364 -2.952 1.00 0.00 C ATOM 0 HA PRO A 7 -1.346 -0.032 -2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.902 0.208 -4.989 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.733 -1.141 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.801 1.744 -4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.542 0.295 -5.170 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.236 1.145 -2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.105 -0.572 -2.957 1.00 0.00 H new ATOM 86 N GLU A 8 -2.865 2.791 -2.406 1.00 0.00 N ATOM 87 CA GLU A 8 -2.711 4.163 -2.463 1.00 0.00 C ATOM 88 C GLU A 8 -2.398 4.557 -1.087 1.00 0.00 C ATOM 89 O GLU A 8 -1.959 5.677 -0.812 1.00 0.00 O ATOM 90 CB GLU A 8 -4.097 4.719 -2.852 1.00 0.00 C ATOM 91 CG GLU A 8 -4.172 6.243 -2.768 1.00 0.00 C ATOM 92 CD GLU A 8 -5.516 6.661 -3.278 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.235 5.807 -4.112 1.00 0.00 O ATOM 94 OE2 GLU A 8 -5.983 7.761 -2.968 1.00 0.00 O ATOM 0 H GLU A 8 -3.725 2.487 -1.949 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.949 4.511 -3.160 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.337 4.404 -3.867 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.853 4.287 -2.197 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.032 6.577 -1.740 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.379 6.698 -3.361 1.00 0.00 H new ATOM 101 N HIS A 9 -2.597 3.621 -0.100 1.00 0.00 N ATOM 102 CA HIS A 9 -2.552 4.006 1.252 1.00 0.00 C ATOM 103 C HIS A 9 -1.135 4.222 1.728 1.00 0.00 C ATOM 104 O HIS A 9 -0.934 4.618 2.884 1.00 0.00 O ATOM 105 CB HIS A 9 -3.268 2.942 2.130 1.00 0.00 C ATOM 106 CG HIS A 9 -3.299 3.358 3.580 1.00 0.00 C ATOM 107 ND1 HIS A 9 -2.328 3.093 4.507 1.00 0.00 N ATOM 108 CD2 HIS A 9 -4.265 4.049 4.172 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.710 3.646 5.725 1.00 0.00 C ATOM 110 NE2 HIS A 9 -3.844 4.201 5.521 1.00 0.00 N ATOM 0 H HIS A 9 -2.782 2.631 -0.264 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.073 4.959 1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.286 2.796 1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.756 1.985 2.035 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.176 4.417 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.161 3.613 6.654 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.380 4.692 6.237 1.00 0.00 H new ATOM 119 N CYS A 10 -0.048 4.022 0.898 1.00 0.00 N ATOM 120 CA CYS A 10 1.248 4.296 1.422 1.00 0.00 C ATOM 121 C CYS A 10 1.759 5.498 0.713 1.00 0.00 C ATOM 122 O CYS A 10 2.778 6.088 1.099 1.00 0.00 O ATOM 123 CB CYS A 10 2.178 3.070 1.247 1.00 0.00 C ATOM 124 SG CYS A 10 3.808 3.327 2.000 1.00 0.00 S ATOM 0 H CYS A 10 -0.084 3.693 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 10 1.209 4.492 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.708 2.194 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.301 2.859 0.185 1.00 0.00 H new ATOM 129 N ALA A 11 0.988 6.006 -0.342 1.00 0.00 N ATOM 130 CA ALA A 11 1.322 7.246 -0.963 1.00 0.00 C ATOM 131 C ALA A 11 1.039 8.289 0.026 1.00 0.00 C ATOM 132 O ALA A 11 1.586 9.393 -0.045 1.00 0.00 O ATOM 133 CB ALA A 11 0.438 7.476 -2.202 1.00 0.00 C ATOM 0 H ALA A 11 0.164 5.544 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 11 2.365 7.254 -1.281 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.703 8.426 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.594 6.667 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.610 7.499 -1.902 1.00 0.00 H new ATOM 139 N THR A 12 0.171 7.947 1.050 1.00 0.00 N ATOM 140 CA THR A 12 -0.063 8.762 2.163 1.00 0.00 C ATOM 141 C THR A 12 1.212 9.372 2.693 1.00 0.00 C ATOM 142 O THR A 12 1.218 10.519 3.151 1.00 0.00 O ATOM 143 CB THR A 12 -0.592 7.758 3.177 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.757 7.112 2.643 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.930 8.456 4.503 1.00 0.00 C ATOM 0 H THR A 12 -0.359 7.075 1.063 1.00 0.00 H new ATOM 0 HA THR A 12 -0.726 9.598 1.942 1.00 0.00 H new ATOM 0 HB THR A 12 0.177 7.011 3.374 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.818 6.201 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.307 7.722 5.215 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.033 8.925 4.906 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.691 9.217 4.330 1.00 0.00 H new ATOM 153 N GLN A 13 2.390 8.622 2.669 1.00 0.00 N ATOM 154 CA GLN A 13 3.597 9.174 3.168 1.00 0.00 C ATOM 155 C GLN A 13 4.606 9.128 2.077 1.00 0.00 C ATOM 156 O GLN A 13 5.156 10.167 1.701 1.00 0.00 O ATOM 157 CB GLN A 13 4.169 8.193 4.226 1.00 0.00 C ATOM 158 CG GLN A 13 3.335 8.044 5.518 1.00 0.00 C ATOM 159 CD GLN A 13 3.578 9.147 6.547 1.00 0.00 C ATOM 160 OE1 GLN A 13 3.121 9.002 7.687 1.00 0.00 O ATOM 161 NE2 GLN A 13 4.340 10.297 6.270 1.00 0.00 N ATOM 0 H GLN A 13 2.465 7.671 2.309 1.00 0.00 H new ATOM 0 HA GLN A 13 3.410 10.177 3.553 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.272 7.210 3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.171 8.524 4.498 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.277 8.033 5.256 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.560 7.080 5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.728 10.439 5.337 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.505 10.988 7.002 1.00 0.00 H new ATOM 170 N ASN A 14 5.006 7.907 1.548 1.00 0.00 N ATOM 171 CA ASN A 14 6.197 7.866 0.787 1.00 0.00 C ATOM 172 C ASN A 14 6.123 6.980 -0.403 1.00 0.00 C ATOM 173 O ASN A 14 7.139 6.830 -1.092 1.00 0.00 O ATOM 174 CB ASN A 14 7.339 7.294 1.684 1.00 0.00 C ATOM 175 CG ASN A 14 7.019 5.891 2.191 1.00 0.00 C ATOM 176 OD1 ASN A 14 5.920 5.372 1.958 1.00 0.00 O ATOM 177 ND2 ASN A 14 7.965 5.187 2.957 1.00 0.00 N ATOM 0 H ASN A 14 4.514 7.020 1.658 1.00 0.00 H new ATOM 0 HA ASN A 14 6.372 8.886 0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.269 7.271 1.116 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.500 7.958 2.533 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.742 4.258 3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.874 5.605 3.155 1.00 0.00 H new ATOM 184 N ALA A 15 4.977 6.277 -0.738 1.00 0.00 N ATOM 185 CA ALA A 15 5.118 5.260 -1.711 1.00 0.00 C ATOM 186 C ALA A 15 3.872 5.012 -2.558 1.00 0.00 C ATOM 187 O ALA A 15 3.127 5.943 -2.869 1.00 0.00 O ATOM 188 CB ALA A 15 5.566 3.993 -0.969 1.00 0.00 C ATOM 0 H ALA A 15 4.043 6.419 -0.354 1.00 0.00 H new ATOM 0 HA ALA A 15 5.859 5.579 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.688 3.178 -1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.515 4.182 -0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.813 3.719 -0.230 1.00 0.00 H new ATOM 194 N ARG A 16 3.606 3.724 -2.996 1.00 0.00 N ATOM 195 CA ARG A 16 2.447 3.324 -3.709 1.00 0.00 C ATOM 196 C ARG A 16 2.094 2.192 -2.802 1.00 0.00 C ATOM 197 O ARG A 16 2.660 2.248 -1.703 1.00 0.00 O ATOM 198 CB ARG A 16 2.820 2.866 -5.153 1.00 0.00 C ATOM 199 CG ARG A 16 1.638 2.401 -6.040 1.00 0.00 C ATOM 200 CD ARG A 16 0.816 3.620 -6.530 1.00 0.00 C ATOM 201 NE ARG A 16 -0.155 3.174 -7.508 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.906 4.100 -8.298 1.00 0.00 C ATOM 203 NH1 ARG A 16 -0.727 5.501 -8.166 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.843 3.613 -9.240 1.00 0.00 N ATOM 0 H ARG A 16 4.250 2.951 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 16 1.663 4.060 -3.886 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.325 3.691 -5.656 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.538 2.049 -5.081 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.016 1.842 -6.896 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.996 1.725 -5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.312 4.096 -5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.477 4.367 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.307 2.174 -7.637 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.051 5.868 -7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.275 6.141 -8.741 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.979 2.608 -9.352 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.383 4.267 -9.807 1.00 0.00 H new ATOM 218 N ALA A 17 1.333 1.039 -3.062 1.00 0.00 N ATOM 219 CA ALA A 17 1.320 0.100 -1.975 1.00 0.00 C ATOM 220 C ALA A 17 0.979 -1.334 -2.248 1.00 0.00 C ATOM 221 O ALA A 17 0.798 -1.726 -3.404 1.00 0.00 O ATOM 222 CB ALA A 17 0.518 0.612 -0.763 1.00 0.00 C ATOM 0 H ALA A 17 0.810 0.807 -3.906 1.00 0.00 H new ATOM 0 HA ALA A 17 2.387 0.058 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.540 -0.136 0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.960 1.540 -0.400 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.515 0.795 -1.061 1.00 0.00 H new ATOM 228 N LYS A 18 0.959 -2.229 -1.134 1.00 0.00 N ATOM 229 CA LYS A 18 0.756 -3.635 -1.276 1.00 0.00 C ATOM 230 C LYS A 18 -0.042 -4.149 -0.116 1.00 0.00 C ATOM 231 O LYS A 18 -1.270 -4.019 -0.113 1.00 0.00 O ATOM 232 CB LYS A 18 2.107 -4.398 -1.201 1.00 0.00 C ATOM 233 CG LYS A 18 3.014 -4.131 -2.370 1.00 0.00 C ATOM 234 CD LYS A 18 2.386 -4.777 -3.616 1.00 0.00 C ATOM 235 CE LYS A 18 3.331 -5.856 -4.159 1.00 0.00 C ATOM 236 NZ LYS A 18 3.558 -6.867 -3.123 1.00 0.00 N ATOM 0 H LYS A 18 1.088 -1.926 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 18 0.258 -3.791 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.622 -4.119 -0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.908 -5.468 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.138 -3.058 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.006 -4.544 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.421 -5.216 -3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.203 -4.020 -4.379 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.901 -6.319 -5.047 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.278 -5.408 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.735 -7.789 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.382 -6.597 -2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.718 -6.934 -2.513 1.00 0.00 H new ATOM 250 N CYS A 19 0.572 -4.900 0.905 1.00 0.00 N ATOM 251 CA CYS A 19 -0.208 -5.858 1.542 1.00 0.00 C ATOM 252 C CYS A 19 0.461 -6.100 2.876 1.00 0.00 C ATOM 253 O CYS A 19 1.651 -6.417 2.888 1.00 0.00 O ATOM 254 CB CYS A 19 -0.048 -7.017 0.517 1.00 0.00 C ATOM 255 SG CYS A 19 -1.313 -8.288 0.597 1.00 0.00 S ATOM 0 H CYS A 19 1.536 -4.810 1.225 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.255 -5.654 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.043 -6.594 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.925 -7.485 0.670 1.00 0.00 H new ATOM 260 N ASP A 20 -0.179 -5.790 4.071 1.00 0.00 N ATOM 261 CA ASP A 20 0.596 -5.609 5.282 1.00 0.00 C ATOM 262 C ASP A 20 0.507 -6.896 6.043 1.00 0.00 C ATOM 263 O ASP A 20 0.359 -7.915 5.363 1.00 0.00 O ATOM 264 CB ASP A 20 0.060 -4.351 6.027 1.00 0.00 C ATOM 265 CG ASP A 20 0.817 -3.892 7.249 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.659 -4.600 7.798 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.563 -2.603 7.764 1.00 0.00 O ATOM 0 H ASP A 20 -1.187 -5.673 4.179 1.00 0.00 H new ATOM 0 HA ASP A 20 1.654 -5.410 5.112 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.034 -3.525 5.317 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.970 -4.549 6.324 1.00 0.00 H new ATOM 272 N ASN A 21 0.539 -6.998 7.471 1.00 0.00 N ATOM 273 CA ASN A 21 0.372 -8.294 8.093 1.00 0.00 C ATOM 274 C ASN A 21 -0.886 -8.843 7.551 1.00 0.00 C ATOM 275 O ASN A 21 -0.979 -10.040 7.266 1.00 0.00 O ATOM 276 CB ASN A 21 0.252 -8.177 9.626 1.00 0.00 C ATOM 277 CG ASN A 21 0.095 -9.557 10.249 1.00 0.00 C ATOM 278 OD1 ASN A 21 -0.559 -9.686 11.291 1.00 0.00 O ATOM 279 ND2 ASN A 21 0.709 -10.690 9.677 1.00 0.00 N ATOM 0 H ASN A 21 0.673 -6.217 8.113 1.00 0.00 H new ATOM 0 HA ASN A 21 1.234 -8.928 7.885 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.137 -7.686 10.031 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.604 -7.554 9.884 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.611 -11.602 10.122 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.251 -10.597 8.818 1.00 0.00 H new ATOM 286 N ASP A 22 -1.914 -7.952 7.260 1.00 0.00 N ATOM 287 CA ASP A 22 -2.975 -8.367 6.426 1.00 0.00 C ATOM 288 C ASP A 22 -3.645 -7.122 5.839 1.00 0.00 C ATOM 289 O ASP A 22 -4.742 -7.205 5.281 1.00 0.00 O ATOM 290 CB ASP A 22 -4.028 -9.201 7.221 1.00 0.00 C ATOM 291 CG ASP A 22 -5.072 -9.751 6.276 1.00 0.00 C ATOM 292 OD1 ASP A 22 -4.722 -10.379 5.268 1.00 0.00 O ATOM 293 OD2 ASP A 22 -6.429 -9.547 6.526 1.00 0.00 O ATOM 0 H ASP A 22 -1.975 -6.994 7.605 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.576 -9.000 5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.535 -10.019 7.747 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.503 -8.576 7.977 1.00 0.00 H new ATOM 298 N LYS A 23 -3.078 -5.814 6.023 1.00 0.00 N ATOM 299 CA LYS A 23 -4.004 -4.694 5.969 1.00 0.00 C ATOM 300 C LYS A 23 -3.481 -3.226 5.736 1.00 0.00 C ATOM 301 O LYS A 23 -3.789 -2.413 6.607 1.00 0.00 O ATOM 302 CB LYS A 23 -4.730 -4.759 7.389 1.00 0.00 C ATOM 303 CG LYS A 23 -3.774 -4.798 8.697 1.00 0.00 C ATOM 304 CD LYS A 23 -2.737 -3.650 8.855 1.00 0.00 C ATOM 305 CE LYS A 23 -1.929 -3.755 10.153 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.883 -2.716 10.122 1.00 0.00 N ATOM 0 H LYS A 23 -2.096 -5.594 6.187 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.599 -4.834 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.387 -3.894 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.365 -5.645 7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.411 -4.801 9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.232 -5.744 8.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.054 -3.663 8.005 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.256 -2.692 8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.578 -3.617 11.018 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.481 -4.745 10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.198 -2.890 10.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.394 -2.743 9.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.318 -1.781 10.255 1.00 0.00 H new ATOM 320 N CYS A 24 -2.809 -2.627 4.608 1.00 0.00 N ATOM 321 CA CYS A 24 -2.226 -3.232 3.471 1.00 0.00 C ATOM 322 C CYS A 24 -1.153 -2.217 3.031 1.00 0.00 C ATOM 323 O CYS A 24 -1.522 -1.037 2.977 1.00 0.00 O ATOM 324 CB CYS A 24 -3.229 -3.058 2.370 1.00 0.00 C ATOM 325 SG CYS A 24 -4.818 -3.833 2.587 1.00 0.00 S ATOM 0 H CYS A 24 -2.705 -1.613 4.564 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.898 -4.255 3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.391 -1.990 2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.789 -3.441 1.449 1.00 0.00 H new ATOM 330 N VAL A 25 0.212 -2.522 2.714 1.00 0.00 N ATOM 331 CA VAL A 25 1.183 -1.425 2.412 1.00 0.00 C ATOM 332 C VAL A 25 2.531 -2.099 1.993 1.00 0.00 C ATOM 333 O VAL A 25 2.597 -3.276 2.364 1.00 0.00 O ATOM 334 CB VAL A 25 1.318 -0.635 3.768 1.00 0.00 C ATOM 335 CG1 VAL A 25 1.863 -1.545 4.860 1.00 0.00 C ATOM 336 CG2 VAL A 25 2.236 0.527 3.671 1.00 0.00 C ATOM 0 H VAL A 25 0.600 -3.464 2.674 1.00 0.00 H new ATOM 0 HA VAL A 25 0.881 -0.754 1.608 1.00 0.00 H new ATOM 0 HB VAL A 25 0.315 -0.279 4.003 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.951 -0.984 5.791 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.185 -2.386 5.005 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.845 -1.917 4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.288 1.031 4.636 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.231 0.182 3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.865 1.222 2.918 1.00 0.00 H new ATOM 346 N CYS A 26 3.729 -1.607 1.187 1.00 0.00 N ATOM 347 CA CYS A 26 3.936 -0.369 0.355 1.00 0.00 C ATOM 348 C CYS A 26 4.564 -0.826 -1.008 1.00 0.00 C ATOM 349 O CYS A 26 5.045 -1.962 -1.097 1.00 0.00 O ATOM 350 CB CYS A 26 5.110 0.554 0.849 1.00 0.00 C ATOM 351 SG CYS A 26 4.842 1.511 2.358 1.00 0.00 S ATOM 0 H CYS A 26 4.575 -2.177 1.169 1.00 0.00 H new ATOM 0 HA CYS A 26 2.970 0.135 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.989 -0.072 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.350 1.252 0.047 1.00 0.00 H new ATOM 356 N GLU A 27 4.633 0.076 -2.136 1.00 0.00 N ATOM 357 CA GLU A 27 5.496 -0.170 -3.328 1.00 0.00 C ATOM 358 C GLU A 27 6.140 1.129 -3.632 1.00 0.00 C ATOM 359 O GLU A 27 5.650 2.118 -3.122 1.00 0.00 O ATOM 360 CB GLU A 27 4.706 -0.433 -4.640 1.00 0.00 C ATOM 361 CG GLU A 27 4.049 -1.769 -4.646 1.00 0.00 C ATOM 362 CD GLU A 27 3.476 -2.042 -6.002 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.394 -1.137 -6.839 1.00 0.00 O ATOM 364 OE2 GLU A 27 3.056 -3.336 -6.323 1.00 0.00 O ATOM 0 H GLU A 27 4.096 0.941 -2.191 1.00 0.00 H new ATOM 0 HA GLU A 27 6.132 -1.021 -3.084 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.950 0.342 -4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.384 -0.360 -5.490 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.772 -2.542 -4.383 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.261 -1.801 -3.894 1.00 0.00 H new ATOM 371 N PRO A 28 7.214 1.316 -4.502 1.00 0.00 N ATOM 372 CA PRO A 28 7.591 2.614 -4.901 1.00 0.00 C ATOM 373 C PRO A 28 6.728 2.991 -6.077 1.00 0.00 C ATOM 374 O PRO A 28 5.936 2.167 -6.548 1.00 0.00 O ATOM 375 CB PRO A 28 9.042 2.390 -5.347 1.00 0.00 C ATOM 376 CG PRO A 28 8.857 1.102 -6.142 1.00 0.00 C ATOM 377 CD PRO A 28 8.034 0.269 -5.106 1.00 0.00 C ATOM 0 HA PRO A 28 7.490 3.395 -4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.425 3.208 -5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.726 2.271 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.316 1.261 -7.075 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.805 0.630 -6.399 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.432 -0.504 -5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.672 -0.229 -4.376 1.00 0.00 H new ATOM 385 N LYS A 29 6.806 4.264 -6.625 1.00 0.00 N ATOM 386 CA LYS A 29 6.028 4.588 -7.775 1.00 0.00 C ATOM 387 C LYS A 29 6.583 3.821 -8.938 1.00 0.00 C ATOM 388 O LYS A 29 5.810 3.290 -9.740 1.00 0.00 O ATOM 389 CB LYS A 29 6.146 6.118 -8.051 1.00 0.00 C ATOM 390 CG LYS A 29 5.375 6.544 -9.341 1.00 0.00 C ATOM 391 CD LYS A 29 3.844 6.337 -9.209 1.00 0.00 C ATOM 392 CE LYS A 29 3.239 7.276 -8.137 1.00 0.00 C ATOM 393 NZ LYS A 29 3.415 8.692 -8.528 1.00 0.00 N ATOM 0 H LYS A 29 7.391 5.019 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 29 4.980 4.332 -7.621 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.756 6.671 -7.197 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.197 6.388 -8.152 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.580 7.593 -9.554 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.745 5.968 -10.189 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.366 6.524 -10.170 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.637 5.300 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.179 7.057 -8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.719 7.096 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.784 9.291 -7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.402 8.977 -8.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.183 8.805 -9.536 1.00 0.00 H new