USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 7 LYS NZ :NH3+ 179:sc= 0.931 (180deg=0.929) USER MOD Single : A 8 ASN : amide:sc= -0.775 K(o=-0.77,f=-4!) USER MOD Single : A 10 LYS NZ :NH3+ 153:sc= -0.368 (180deg=-1.94!) USER MOD Single : A 20 HIS : no HE2:sc= 0.0234 K(o=0.023,f=-6.5!) USER MOD Single : A 21 SER OG : rot -140:sc= -1.33 USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.344 0.176 0.292 1.00 0.00 N ATOM 20 CA GLY A 2 5.912 0.300 0.717 1.00 0.00 C ATOM 21 C GLY A 2 5.225 1.412 -0.092 1.00 0.00 C ATOM 22 O GLY A 2 4.097 1.266 -0.530 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.394 -0.647 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.857 0.525 1.782 1.00 0.00 H new ATOM 26 N GLU A 3 5.912 2.507 -0.292 1.00 0.00 N ATOM 27 CA GLU A 3 5.366 3.674 -1.070 1.00 0.00 C ATOM 28 C GLU A 3 4.476 3.251 -2.250 1.00 0.00 C ATOM 29 O GLU A 3 3.410 3.808 -2.466 1.00 0.00 O ATOM 30 CB GLU A 3 6.620 4.379 -1.602 1.00 0.00 C ATOM 31 CG GLU A 3 7.635 3.340 -2.113 1.00 0.00 C ATOM 32 CD GLU A 3 9.044 3.816 -1.788 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.507 3.518 -0.704 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.635 4.479 -2.619 1.00 0.00 O ATOM 0 H GLU A 3 6.858 2.650 0.060 1.00 0.00 H new ATOM 0 HA GLU A 3 4.732 4.297 -0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.349 5.061 -2.408 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.070 4.981 -0.813 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.449 2.372 -1.647 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.523 3.203 -3.189 1.00 0.00 H new ATOM 41 N ARG A 4 4.905 2.279 -3.009 1.00 0.00 N ATOM 42 CA ARG A 4 4.105 1.808 -4.189 1.00 0.00 C ATOM 43 C ARG A 4 2.637 1.577 -3.791 1.00 0.00 C ATOM 44 O ARG A 4 1.742 1.682 -4.608 1.00 0.00 O ATOM 45 CB ARG A 4 4.805 0.509 -4.643 1.00 0.00 C ATOM 46 CG ARG A 4 3.834 -0.674 -4.657 1.00 0.00 C ATOM 47 CD ARG A 4 3.042 -0.665 -5.971 1.00 0.00 C ATOM 48 NE ARG A 4 3.206 -2.041 -6.540 1.00 0.00 N ATOM 49 CZ ARG A 4 3.469 -2.227 -7.821 1.00 0.00 C ATOM 50 NH1 ARG A 4 3.613 -1.214 -8.638 1.00 0.00 N ATOM 51 NH2 ARG A 4 3.594 -3.445 -8.282 1.00 0.00 N ATOM 0 H ARG A 4 5.784 1.783 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 4 4.071 2.538 -4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.224 0.649 -5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.638 0.290 -3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.382 -1.611 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.153 -0.610 -3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.991 -0.435 -5.795 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.424 0.092 -6.656 1.00 0.00 H new ATOM 0 HE ARG A 4 3.113 -2.850 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.522 -0.260 -8.289 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.816 -1.379 -9.624 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.488 -4.241 -7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.797 -3.598 -9.270 1.00 0.00 H new ATOM 65 N CYS A 5 2.388 1.269 -2.541 1.00 0.00 N ATOM 66 CA CYS A 5 0.986 1.034 -2.081 1.00 0.00 C ATOM 67 C CYS A 5 0.148 2.311 -2.239 1.00 0.00 C ATOM 68 O CYS A 5 -0.827 2.326 -2.968 1.00 0.00 O ATOM 69 CB CYS A 5 1.112 0.655 -0.604 1.00 0.00 C ATOM 70 SG CYS A 5 -0.537 0.452 0.111 1.00 0.00 S ATOM 0 H CYS A 5 3.100 1.170 -1.817 1.00 0.00 H new ATOM 0 HA CYS A 5 0.488 0.257 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.680 -0.270 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.661 1.427 -0.065 1.00 0.00 H new ATOM 75 N CYS A 6 0.519 3.386 -1.578 1.00 0.00 N ATOM 76 CA CYS A 6 -0.278 4.653 -1.717 1.00 0.00 C ATOM 77 C CYS A 6 -0.277 5.103 -3.182 1.00 0.00 C ATOM 78 O CYS A 6 -1.247 5.648 -3.670 1.00 0.00 O ATOM 79 CB CYS A 6 0.404 5.707 -0.829 1.00 0.00 C ATOM 80 SG CYS A 6 0.685 5.047 0.829 1.00 0.00 S ATOM 0 H CYS A 6 1.326 3.442 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.315 4.508 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.353 6.007 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.218 6.600 -0.771 1.00 0.00 H new ATOM 85 N LYS A 7 0.797 4.857 -3.893 1.00 0.00 N ATOM 86 CA LYS A 7 0.851 5.252 -5.336 1.00 0.00 C ATOM 87 C LYS A 7 -0.242 4.539 -6.141 1.00 0.00 C ATOM 88 O LYS A 7 -0.548 4.931 -7.254 1.00 0.00 O ATOM 89 CB LYS A 7 2.227 4.796 -5.833 1.00 0.00 C ATOM 90 CG LYS A 7 3.220 5.957 -5.754 1.00 0.00 C ATOM 91 CD LYS A 7 2.864 7.022 -6.803 1.00 0.00 C ATOM 92 CE LYS A 7 2.887 6.407 -8.211 1.00 0.00 C ATOM 93 NZ LYS A 7 1.464 6.424 -8.675 1.00 0.00 N ATOM 0 H LYS A 7 1.637 4.401 -3.537 1.00 0.00 H new ATOM 0 HA LYS A 7 0.695 6.324 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.582 3.960 -5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.152 4.439 -6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.201 6.396 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.233 5.592 -5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.877 7.433 -6.594 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.572 7.849 -6.748 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.526 6.983 -8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.281 5.391 -8.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.408 6.034 -9.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.883 5.848 -8.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.111 7.402 -8.677 1.00 0.00 H new ATOM 107 N ASN A 8 -0.797 3.480 -5.610 1.00 0.00 N ATOM 108 CA ASN A 8 -1.839 2.718 -6.361 1.00 0.00 C ATOM 109 C ASN A 8 -3.190 2.725 -5.638 1.00 0.00 C ATOM 110 O ASN A 8 -4.200 2.344 -6.207 1.00 0.00 O ATOM 111 CB ASN A 8 -1.288 1.296 -6.429 1.00 0.00 C ATOM 112 CG ASN A 8 -0.739 1.039 -7.818 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.481 0.956 -8.776 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.535 0.914 -7.971 1.00 0.00 N ATOM 0 H ASN A 8 -0.573 3.109 -4.687 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.025 3.157 -7.341 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.503 1.161 -5.684 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.074 0.577 -6.197 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.923 0.745 -8.899 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.155 0.984 -7.164 1.00 0.00 H new ATOM 121 N GLY A 9 -3.228 3.139 -4.401 1.00 0.00 N ATOM 122 CA GLY A 9 -4.521 3.155 -3.658 1.00 0.00 C ATOM 123 C GLY A 9 -5.048 1.727 -3.537 1.00 0.00 C ATOM 124 O GLY A 9 -4.371 0.853 -3.026 1.00 0.00 O ATOM 0 H GLY A 9 -2.420 3.467 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.380 3.588 -2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.246 3.780 -4.179 1.00 0.00 H new ATOM 128 N LYS A 10 -6.245 1.479 -4.009 1.00 0.00 N ATOM 129 CA LYS A 10 -6.813 0.099 -3.921 1.00 0.00 C ATOM 130 C LYS A 10 -5.885 -0.917 -4.604 1.00 0.00 C ATOM 131 O LYS A 10 -5.870 -2.079 -4.249 1.00 0.00 O ATOM 132 CB LYS A 10 -8.182 0.158 -4.617 1.00 0.00 C ATOM 133 CG LYS A 10 -8.038 0.660 -6.060 1.00 0.00 C ATOM 134 CD LYS A 10 -8.094 -0.530 -7.032 1.00 0.00 C ATOM 135 CE LYS A 10 -8.900 -0.167 -8.294 1.00 0.00 C ATOM 136 NZ LYS A 10 -8.530 1.237 -8.641 1.00 0.00 N ATOM 0 H LYS A 10 -6.851 2.171 -4.450 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.914 -0.226 -2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.639 -0.832 -4.615 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.849 0.818 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.835 1.367 -6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.095 1.193 -6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.083 -0.824 -7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.550 -1.388 -6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.664 -0.845 -9.114 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.971 -0.252 -8.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.652 1.386 -9.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.142 1.896 -8.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.537 1.408 -8.382 1.00 0.00 H new ATOM 150 N ARG A 11 -5.099 -0.496 -5.564 1.00 0.00 N ATOM 151 CA ARG A 11 -4.172 -1.458 -6.239 1.00 0.00 C ATOM 152 C ARG A 11 -2.998 -1.801 -5.318 1.00 0.00 C ATOM 153 O ARG A 11 -2.283 -2.760 -5.542 1.00 0.00 O ATOM 154 CB ARG A 11 -3.666 -0.751 -7.500 1.00 0.00 C ATOM 155 CG ARG A 11 -4.781 -0.700 -8.539 1.00 0.00 C ATOM 156 CD ARG A 11 -4.181 -0.407 -9.916 1.00 0.00 C ATOM 157 NE ARG A 11 -3.593 -1.704 -10.375 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.267 -1.882 -11.640 1.00 0.00 C ATOM 159 NH1 ARG A 11 -3.490 -0.937 -12.523 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.713 -3.008 -12.013 1.00 0.00 N ATOM 0 H ARG A 11 -5.058 0.464 -5.908 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.679 -2.392 -6.482 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.336 0.259 -7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.802 -1.279 -7.904 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.318 -1.648 -8.559 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.505 0.071 -8.274 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.943 -0.053 -10.610 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.420 0.371 -9.856 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.443 -2.457 -9.703 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.918 -0.058 -12.232 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.235 -1.082 -13.500 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.536 -3.741 -11.326 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.458 -3.152 -12.990 1.00 0.00 H new ATOM 174 N GLY A 12 -2.798 -1.032 -4.286 1.00 0.00 N ATOM 175 CA GLY A 12 -1.674 -1.308 -3.348 1.00 0.00 C ATOM 176 C GLY A 12 -2.164 -2.130 -2.148 1.00 0.00 C ATOM 177 O GLY A 12 -1.473 -2.243 -1.154 1.00 0.00 O ATOM 0 H GLY A 12 -3.367 -0.219 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.883 -1.849 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.243 -0.369 -3.001 1.00 0.00 H new ATOM 181 N CYS A 13 -3.339 -2.704 -2.220 1.00 0.00 N ATOM 182 CA CYS A 13 -3.839 -3.507 -1.064 1.00 0.00 C ATOM 183 C CYS A 13 -3.334 -4.948 -1.155 1.00 0.00 C ATOM 184 O CYS A 13 -3.777 -5.730 -1.978 1.00 0.00 O ATOM 185 CB CYS A 13 -5.362 -3.452 -1.157 1.00 0.00 C ATOM 186 SG CYS A 13 -6.020 -2.501 0.229 1.00 0.00 S ATOM 0 H CYS A 13 -3.968 -2.652 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.485 -3.114 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.662 -2.995 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.774 -4.461 -1.147 1.00 0.00 H new ATOM 191 N GLY A 14 -2.410 -5.298 -0.311 1.00 0.00 N ATOM 192 CA GLY A 14 -1.851 -6.678 -0.317 1.00 0.00 C ATOM 193 C GLY A 14 -0.899 -6.838 0.868 1.00 0.00 C ATOM 194 O GLY A 14 -0.495 -5.859 1.477 1.00 0.00 O ATOM 0 H GLY A 14 -2.011 -4.679 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.656 -7.410 -0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.323 -6.865 -1.252 1.00 0.00 H new ATOM 198 N ARG A 15 -0.540 -8.054 1.212 1.00 0.00 N ATOM 199 CA ARG A 15 0.387 -8.266 2.371 1.00 0.00 C ATOM 200 C ARG A 15 1.593 -7.327 2.259 1.00 0.00 C ATOM 201 O ARG A 15 2.074 -6.801 3.247 1.00 0.00 O ATOM 202 CB ARG A 15 0.832 -9.736 2.308 1.00 0.00 C ATOM 203 CG ARG A 15 1.390 -10.068 0.924 1.00 0.00 C ATOM 204 CD ARG A 15 2.247 -11.329 1.012 1.00 0.00 C ATOM 205 NE ARG A 15 1.310 -12.457 0.720 1.00 0.00 N ATOM 206 CZ ARG A 15 1.640 -13.421 -0.117 1.00 0.00 C ATOM 207 NH1 ARG A 15 2.821 -13.442 -0.693 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.779 -14.381 -0.352 1.00 0.00 N ATOM 0 H ARG A 15 -0.848 -8.905 0.742 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.103 -8.050 3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.591 -9.925 3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.013 -10.388 2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.574 -10.218 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.986 -9.235 0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.066 -11.300 0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.694 -11.434 2.000 1.00 0.00 H new ATOM 0 HE ARG A 15 0.398 -12.481 1.177 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.498 -12.705 -0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.060 -14.195 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.130 -14.375 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.018 -15.134 -0.997 1.00 0.00 H new ATOM 222 N TRP A 16 2.066 -7.107 1.058 1.00 0.00 N ATOM 223 CA TRP A 16 3.224 -6.195 0.853 1.00 0.00 C ATOM 224 C TRP A 16 2.926 -4.848 1.501 1.00 0.00 C ATOM 225 O TRP A 16 3.595 -4.440 2.421 1.00 0.00 O ATOM 226 CB TRP A 16 3.330 -6.043 -0.659 1.00 0.00 C ATOM 227 CG TRP A 16 4.625 -5.387 -0.997 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.792 -6.043 -1.156 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.908 -3.975 -1.233 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.771 -5.138 -1.486 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.280 -3.847 -1.548 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.118 -2.803 -1.212 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.848 -2.604 -1.831 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.693 -1.556 -1.500 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.051 -1.459 -1.813 1.00 0.00 C ATOM 0 H TRP A 16 1.694 -7.526 0.206 1.00 0.00 H new ATOM 0 HA TRP A 16 4.147 -6.574 1.292 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.267 -7.019 -1.140 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.498 -5.448 -1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.934 -7.108 -1.042 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.744 -5.388 -1.664 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.067 -2.868 -0.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.900 -2.529 -2.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.082 -0.666 -1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.484 -0.497 -2.041 1.00 0.00 H new ATOM 246 N CYS A 17 1.905 -4.172 1.060 1.00 0.00 N ATOM 247 CA CYS A 17 1.561 -2.866 1.686 1.00 0.00 C ATOM 248 C CYS A 17 1.159 -3.105 3.143 1.00 0.00 C ATOM 249 O CYS A 17 1.617 -2.425 4.032 1.00 0.00 O ATOM 250 CB CYS A 17 0.388 -2.313 0.880 1.00 0.00 C ATOM 251 SG CYS A 17 -0.243 -0.805 1.661 1.00 0.00 S ATOM 0 H CYS A 17 1.295 -4.465 0.296 1.00 0.00 H new ATOM 0 HA CYS A 17 2.396 -2.165 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.706 -2.098 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.404 -3.059 0.817 1.00 0.00 H new ATOM 256 N ARG A 18 0.335 -4.092 3.393 1.00 0.00 N ATOM 257 CA ARG A 18 -0.073 -4.392 4.808 1.00 0.00 C ATOM 258 C ARG A 18 1.162 -4.386 5.721 1.00 0.00 C ATOM 259 O ARG A 18 1.119 -3.885 6.834 1.00 0.00 O ATOM 260 CB ARG A 18 -0.691 -5.796 4.766 1.00 0.00 C ATOM 261 CG ARG A 18 -2.192 -5.714 5.053 1.00 0.00 C ATOM 262 CD ARG A 18 -2.860 -7.062 4.750 1.00 0.00 C ATOM 263 NE ARG A 18 -2.255 -8.045 5.701 1.00 0.00 N ATOM 264 CZ ARG A 18 -2.871 -9.175 5.979 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.031 -9.465 5.434 1.00 0.00 N ATOM 266 NH2 ARG A 18 -2.324 -10.016 6.815 1.00 0.00 N ATOM 0 H ARG A 18 -0.073 -4.702 2.685 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.773 -3.652 5.197 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.523 -6.247 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.206 -6.438 5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.357 -5.444 6.096 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.644 -4.930 4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.940 -7.002 4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.685 -7.361 3.716 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.357 -7.838 6.138 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.467 -8.810 4.785 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.495 -10.345 5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.427 -9.795 7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.794 -10.894 7.036 1.00 0.00 H new ATOM 280 N ASP A 19 2.257 -4.944 5.259 1.00 0.00 N ATOM 281 CA ASP A 19 3.498 -4.982 6.090 1.00 0.00 C ATOM 282 C ASP A 19 4.444 -3.824 5.745 1.00 0.00 C ATOM 283 O ASP A 19 5.084 -3.266 6.615 1.00 0.00 O ATOM 284 CB ASP A 19 4.169 -6.309 5.736 1.00 0.00 C ATOM 285 CG ASP A 19 4.424 -7.104 7.009 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.355 -6.774 7.721 1.00 0.00 O ATOM 287 OD2 ASP A 19 3.682 -8.035 7.253 1.00 0.00 O ATOM 0 H ASP A 19 2.342 -5.375 4.339 1.00 0.00 H new ATOM 0 HA ASP A 19 3.263 -4.890 7.150 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.534 -6.880 5.059 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.108 -6.126 5.214 1.00 0.00 H new ATOM 292 N HIS A 20 4.568 -3.491 4.492 1.00 0.00 N ATOM 293 CA HIS A 20 5.513 -2.406 4.082 1.00 0.00 C ATOM 294 C HIS A 20 4.862 -1.015 4.082 1.00 0.00 C ATOM 295 O HIS A 20 5.555 -0.016 3.995 1.00 0.00 O ATOM 296 CB HIS A 20 5.926 -2.787 2.653 1.00 0.00 C ATOM 297 CG HIS A 20 6.640 -4.118 2.653 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.962 -5.325 2.719 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.967 -4.445 2.581 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.878 -6.309 2.684 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.118 -5.825 2.601 1.00 0.00 N ATOM 0 H HIS A 20 4.053 -3.925 3.726 1.00 0.00 H new ATOM 0 HA HIS A 20 6.348 -2.334 4.779 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.045 -2.839 2.014 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.576 -2.017 2.237 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.951 -5.445 2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.778 -3.734 2.518 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.639 -7.362 2.719 1.00 0.00 H new ATOM 309 N SER A 21 3.559 -0.911 4.133 1.00 0.00 N ATOM 310 CA SER A 21 2.947 0.451 4.087 1.00 0.00 C ATOM 311 C SER A 21 1.567 0.515 4.754 1.00 0.00 C ATOM 312 O SER A 21 0.620 -0.095 4.293 1.00 0.00 O ATOM 313 CB SER A 21 2.805 0.743 2.592 1.00 0.00 C ATOM 314 OG SER A 21 3.730 1.760 2.206 1.00 0.00 O ATOM 0 H SER A 21 2.905 -1.690 4.203 1.00 0.00 H new ATOM 0 HA SER A 21 3.563 1.169 4.628 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.988 -0.164 2.016 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.787 1.062 2.370 1.00 0.00 H new ATOM 0 HG SER A 21 3.300 2.369 1.570 1.00 0.00 H new ATOM 320 N ARG A 22 1.418 1.309 5.781 1.00 0.00 N ATOM 321 CA ARG A 22 0.067 1.466 6.404 1.00 0.00 C ATOM 322 C ARG A 22 -0.773 2.343 5.464 1.00 0.00 C ATOM 323 O ARG A 22 -1.051 3.493 5.751 1.00 0.00 O ATOM 324 CB ARG A 22 0.301 2.182 7.740 1.00 0.00 C ATOM 325 CG ARG A 22 0.105 1.205 8.900 1.00 0.00 C ATOM 326 CD ARG A 22 1.468 0.694 9.372 1.00 0.00 C ATOM 327 NE ARG A 22 1.652 -0.622 8.691 1.00 0.00 N ATOM 328 CZ ARG A 22 2.855 -1.059 8.386 1.00 0.00 C ATOM 329 NH1 ARG A 22 3.919 -0.317 8.608 1.00 0.00 N ATOM 330 NH2 ARG A 22 2.983 -2.235 7.834 1.00 0.00 N ATOM 0 H ARG A 22 2.165 1.852 6.214 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.449 0.519 6.564 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.309 2.595 7.769 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.390 3.019 7.839 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.415 1.698 9.721 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.519 0.369 8.584 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.263 1.390 9.105 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.493 0.583 10.456 1.00 0.00 H new ATOM 0 HE ARG A 22 0.836 -1.189 8.460 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.817 0.610 9.022 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.845 -0.669 8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.157 -2.802 7.645 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.909 -2.587 7.592 1.00 0.00 H new ATOM 344 N CYS A 23 -1.128 1.823 4.317 1.00 0.00 N ATOM 345 CA CYS A 23 -1.899 2.630 3.319 1.00 0.00 C ATOM 346 C CYS A 23 -3.043 1.796 2.720 1.00 0.00 C ATOM 347 O CYS A 23 -3.555 2.107 1.660 1.00 0.00 O ATOM 348 CB CYS A 23 -0.855 2.945 2.244 1.00 0.00 C ATOM 349 SG CYS A 23 -1.159 4.545 1.484 1.00 0.00 S ATOM 0 H CYS A 23 -0.916 0.869 4.026 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.358 3.519 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.141 2.934 2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.872 2.168 1.480 1.00 0.00 H new ATOM 354 N CYS A 24 -3.444 0.739 3.380 1.00 0.00 N ATOM 355 CA CYS A 24 -4.548 -0.111 2.842 1.00 0.00 C ATOM 356 C CYS A 24 -5.139 -0.987 3.953 1.00 0.00 C ATOM 357 O CYS A 24 -4.489 -1.887 4.453 1.00 0.00 O ATOM 358 CB CYS A 24 -3.902 -0.972 1.753 1.00 0.00 C ATOM 359 SG CYS A 24 -4.883 -0.832 0.240 1.00 0.00 S ATOM 0 H CYS A 24 -3.054 0.428 4.270 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.369 0.487 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.878 -0.644 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.851 -2.012 2.075 1.00 0.00 H new