USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 hydrogens (2 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 1 ARG N :NH3+ -123:sc= 0.0527 (180deg=-0.0372) USER MOD Single : A 5 ASN : amide:sc= -0.168 K(o=-0.17,f=-3.3!) USER MOD Single : A 11 SER OG : rot -44:sc= 0.112 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0128 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.222 F(o=-0.91,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.397 5.326 7.347 1.00 0.00 N ATOM 2 CA ARG A 1 -0.595 4.237 6.811 1.00 0.00 C ATOM 3 C ARG A 1 0.097 4.675 5.546 1.00 0.00 C ATOM 4 O ARG A 1 -0.360 5.607 4.860 1.00 0.00 O ATOM 5 CB ARG A 1 -1.427 2.976 6.558 1.00 0.00 C ATOM 6 CG ARG A 1 -2.050 2.411 7.817 1.00 0.00 C ATOM 7 CD ARG A 1 -0.993 2.170 8.882 1.00 0.00 C ATOM 8 NE ARG A 1 -1.566 1.709 10.114 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.927 1.669 11.288 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.332 2.124 11.389 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.548 1.193 12.358 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.097 5.531 8.322 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.268 6.174 6.759 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.400 5.052 7.344 1.00 0.00 H new ATOM 0 HA ARG A 1 0.154 3.982 7.561 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.216 3.206 5.842 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.793 2.216 6.101 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.804 3.101 8.196 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.561 1.476 7.587 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.274 1.435 8.519 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.442 3.093 9.062 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.534 1.388 10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.805 2.502 10.568 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.816 2.092 12.287 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.509 0.859 12.284 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.065 1.160 13.256 1.00 0.00 H new ATOM 27 N GLY A 2 1.171 3.994 5.203 1.00 0.00 N ATOM 28 CA GLY A 2 1.991 4.380 4.094 1.00 0.00 C ATOM 29 C GLY A 2 1.357 4.270 2.734 1.00 0.00 C ATOM 30 O GLY A 2 1.855 4.839 1.778 1.00 0.00 O ATOM 0 H GLY A 2 1.493 3.158 5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.307 5.413 4.243 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.892 3.767 4.103 1.00 0.00 H new ATOM 34 N CYS A 3 0.248 3.591 2.647 1.00 0.00 N ATOM 35 CA CYS A 3 -0.478 3.445 1.378 1.00 0.00 C ATOM 36 C CYS A 3 -1.327 4.680 1.126 1.00 0.00 C ATOM 37 O CYS A 3 -2.220 4.700 0.280 1.00 0.00 O ATOM 38 CB CYS A 3 -1.325 2.205 1.445 1.00 0.00 C ATOM 39 SG CYS A 3 -0.376 0.812 2.093 1.00 0.00 S ATOM 0 H CYS A 3 -0.191 3.119 3.437 1.00 0.00 H new ATOM 0 HA CYS A 3 0.223 3.348 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.193 2.386 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.702 1.963 0.451 1.00 0.00 H new ATOM 44 N CYS A 4 -1.074 5.667 1.931 1.00 0.00 N ATOM 45 CA CYS A 4 -1.630 6.967 1.800 1.00 0.00 C ATOM 46 C CYS A 4 -0.476 7.960 1.771 1.00 0.00 C ATOM 47 O CYS A 4 -0.466 8.908 0.975 1.00 0.00 O ATOM 48 CB CYS A 4 -2.579 7.252 2.956 1.00 0.00 C ATOM 49 SG CYS A 4 -3.846 5.961 3.192 1.00 0.00 S ATOM 0 H CYS A 4 -0.446 5.578 2.730 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.211 7.051 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.000 7.354 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.073 8.208 2.783 1.00 0.00 H new ATOM 54 N ASN A 5 0.534 7.685 2.602 1.00 0.00 N ATOM 55 CA ASN A 5 1.729 8.503 2.693 1.00 0.00 C ATOM 56 C ASN A 5 2.768 7.795 3.571 1.00 0.00 C ATOM 57 O ASN A 5 2.489 7.486 4.725 1.00 0.00 O ATOM 58 CB ASN A 5 1.385 9.864 3.322 1.00 0.00 C ATOM 59 CG ASN A 5 2.510 10.902 3.227 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.702 10.571 3.207 1.00 0.00 O ATOM 61 ND2 ASN A 5 2.142 12.158 3.177 1.00 0.00 N ATOM 0 H ASN A 5 0.537 6.882 3.231 1.00 0.00 H new ATOM 0 HA ASN A 5 2.132 8.656 1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.496 10.263 2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.132 9.713 4.372 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.846 12.894 3.120 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.151 12.400 3.195 1.00 0.00 H new ATOM 68 N GLY A 6 3.917 7.484 3.005 1.00 0.00 N ATOM 69 CA GLY A 6 5.033 6.962 3.797 1.00 0.00 C ATOM 70 C GLY A 6 5.078 5.445 3.933 1.00 0.00 C ATOM 71 O GLY A 6 4.834 4.902 5.013 1.00 0.00 O ATOM 0 H GLY A 6 4.110 7.580 2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.966 7.298 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.986 7.399 4.794 1.00 0.00 H new ATOM 75 N ARG A 7 5.385 4.768 2.862 1.00 0.00 N ATOM 76 CA ARG A 7 5.539 3.321 2.853 1.00 0.00 C ATOM 77 C ARG A 7 6.825 3.055 2.061 1.00 0.00 C ATOM 78 O ARG A 7 7.498 4.021 1.661 1.00 0.00 O ATOM 79 CB ARG A 7 4.330 2.669 2.128 1.00 0.00 C ATOM 80 CG ARG A 7 4.156 1.132 2.228 1.00 0.00 C ATOM 81 CD ARG A 7 3.846 0.611 3.646 1.00 0.00 C ATOM 82 NE ARG A 7 4.965 0.759 4.587 1.00 0.00 N ATOM 83 CZ ARG A 7 5.144 0.015 5.699 1.00 0.00 C ATOM 84 NH1 ARG A 7 4.276 -0.933 6.031 1.00 0.00 N ATOM 85 NH2 ARG A 7 6.192 0.228 6.470 1.00 0.00 N ATOM 0 H ARG A 7 5.540 5.202 1.952 1.00 0.00 H new ATOM 0 HA ARG A 7 5.586 2.907 3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.422 3.132 2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.397 2.928 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.351 0.827 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.067 0.653 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.980 1.144 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.571 -0.442 3.585 1.00 0.00 H new ATOM 0 HE ARG A 7 5.659 1.478 4.385 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.461 -1.107 5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.424 -1.487 6.874 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.866 0.954 6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.329 -0.333 7.311 1.00 0.00 H new ATOM 99 N GLY A 8 7.186 1.799 1.839 1.00 0.00 N ATOM 100 CA GLY A 8 8.309 1.508 0.967 1.00 0.00 C ATOM 101 C GLY A 8 7.934 1.835 -0.463 1.00 0.00 C ATOM 102 O GLY A 8 8.763 2.235 -1.273 1.00 0.00 O ATOM 0 H GLY A 8 6.727 0.982 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.179 2.092 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.586 0.457 1.051 1.00 0.00 H new ATOM 106 N GLY A 9 6.669 1.668 -0.745 1.00 0.00 N ATOM 107 CA GLY A 9 6.111 1.995 -2.009 1.00 0.00 C ATOM 108 C GLY A 9 4.664 1.601 -2.027 1.00 0.00 C ATOM 109 O GLY A 9 4.272 0.696 -1.295 1.00 0.00 O ATOM 0 H GLY A 9 5.992 1.292 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.211 3.064 -2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.651 1.478 -2.803 1.00 0.00 H new ATOM 113 N CYS A 10 3.869 2.258 -2.828 1.00 0.00 N ATOM 114 CA CYS A 10 2.449 1.924 -2.945 1.00 0.00 C ATOM 115 C CYS A 10 2.285 0.637 -3.768 1.00 0.00 C ATOM 116 O CYS A 10 1.245 -0.037 -3.732 1.00 0.00 O ATOM 117 CB CYS A 10 1.659 3.099 -3.568 1.00 0.00 C ATOM 118 SG CYS A 10 -0.122 2.767 -3.847 1.00 0.00 S ATOM 0 H CYS A 10 4.169 3.034 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 10 2.040 1.750 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.754 3.968 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.118 3.363 -4.521 1.00 0.00 H new ATOM 123 N SER A 11 3.340 0.269 -4.468 1.00 0.00 N ATOM 124 CA SER A 11 3.346 -0.933 -5.264 1.00 0.00 C ATOM 125 C SER A 11 3.677 -2.149 -4.370 1.00 0.00 C ATOM 126 O SER A 11 3.675 -3.295 -4.832 1.00 0.00 O ATOM 127 CB SER A 11 4.363 -0.794 -6.413 1.00 0.00 C ATOM 128 OG SER A 11 4.257 -1.852 -7.357 1.00 0.00 O ATOM 0 H SER A 11 4.213 0.796 -4.498 1.00 0.00 H new ATOM 0 HA SER A 11 2.359 -1.088 -5.701 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.208 0.159 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.372 -0.776 -6.002 1.00 0.00 H new ATOM 0 HG SER A 11 4.163 -2.705 -6.883 1.00 0.00 H new ATOM 134 N SER A 12 3.928 -1.891 -3.086 1.00 0.00 N ATOM 135 CA SER A 12 4.243 -2.929 -2.140 1.00 0.00 C ATOM 136 C SER A 12 3.027 -3.798 -1.875 1.00 0.00 C ATOM 137 O SER A 12 1.871 -3.354 -2.002 1.00 0.00 O ATOM 138 CB SER A 12 4.761 -2.325 -0.826 1.00 0.00 C ATOM 139 OG SER A 12 5.040 -3.312 0.155 1.00 0.00 O ATOM 0 H SER A 12 3.915 -0.953 -2.686 1.00 0.00 H new ATOM 0 HA SER A 12 5.028 -3.552 -2.569 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.666 -1.751 -1.026 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.021 -1.627 -0.434 1.00 0.00 H new ATOM 0 HG SER A 12 5.368 -2.879 0.971 1.00 0.00 H new ATOM 145 N ARG A 13 3.300 -5.004 -1.453 1.00 0.00 N ATOM 146 CA ARG A 13 2.285 -5.997 -1.162 1.00 0.00 C ATOM 147 C ARG A 13 1.480 -5.551 0.043 1.00 0.00 C ATOM 148 O ARG A 13 0.304 -5.876 0.172 1.00 0.00 O ATOM 149 CB ARG A 13 2.926 -7.366 -0.908 1.00 0.00 C ATOM 150 CG ARG A 13 1.935 -8.477 -0.587 1.00 0.00 C ATOM 151 CD ARG A 13 2.643 -9.789 -0.307 1.00 0.00 C ATOM 152 NE ARG A 13 3.306 -10.345 -1.493 1.00 0.00 N ATOM 153 CZ ARG A 13 4.327 -11.221 -1.470 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.964 -11.493 -0.327 1.00 0.00 N ATOM 155 NH2 ARG A 13 4.729 -11.784 -2.599 1.00 0.00 N ATOM 0 H ARG A 13 4.252 -5.336 -1.297 1.00 0.00 H new ATOM 0 HA ARG A 13 1.621 -6.094 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.501 -7.653 -1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.631 -7.275 -0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.336 -8.193 0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.247 -8.605 -1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.383 -9.636 0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.921 -10.512 0.072 1.00 0.00 H new ATOM 0 HE ARG A 13 2.966 -10.044 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.677 -11.035 0.538 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.737 -12.159 -0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.265 -11.553 -3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.502 -12.449 -2.590 1.00 0.00 H new ATOM 169 N TRP A 14 2.116 -4.762 0.894 1.00 0.00 N ATOM 170 CA TRP A 14 1.483 -4.205 2.074 1.00 0.00 C ATOM 171 C TRP A 14 0.304 -3.358 1.628 1.00 0.00 C ATOM 172 O TRP A 14 -0.794 -3.539 2.069 1.00 0.00 O ATOM 173 CB TRP A 14 2.500 -3.340 2.843 1.00 0.00 C ATOM 174 CG TRP A 14 2.204 -3.168 4.304 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.805 -3.841 5.317 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.251 -2.284 4.927 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.292 -3.444 6.522 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.338 -2.496 6.315 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.339 -1.347 4.455 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.551 -1.808 7.226 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.445 -0.664 5.363 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.333 -0.899 6.733 1.00 0.00 C ATOM 0 H TRP A 14 3.093 -4.489 0.783 1.00 0.00 H new ATOM 0 HA TRP A 14 1.136 -5.001 2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.489 -3.787 2.737 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.544 -2.355 2.377 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.578 -4.584 5.191 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.580 -3.803 7.433 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.245 -1.157 3.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.637 -1.987 8.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.157 0.065 5.006 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.961 -0.348 7.417 1.00 0.00 H new ATOM 193 N CYS A 15 0.544 -2.513 0.684 1.00 0.00 N ATOM 194 CA CYS A 15 -0.453 -1.623 0.161 1.00 0.00 C ATOM 195 C CYS A 15 -1.374 -2.302 -0.808 1.00 0.00 C ATOM 196 O CYS A 15 -2.380 -1.762 -1.204 1.00 0.00 O ATOM 197 CB CYS A 15 0.233 -0.494 -0.493 1.00 0.00 C ATOM 198 SG CYS A 15 1.076 0.562 0.700 1.00 0.00 S ATOM 0 H CYS A 15 1.457 -2.414 0.240 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.074 -1.274 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.956 -0.877 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.492 0.097 -1.052 1.00 0.00 H new ATOM 203 N ARG A 16 -1.009 -3.456 -1.209 1.00 0.00 N ATOM 204 CA ARG A 16 -1.839 -4.219 -2.079 1.00 0.00 C ATOM 205 C ARG A 16 -2.886 -4.972 -1.253 1.00 0.00 C ATOM 206 O ARG A 16 -4.056 -5.058 -1.635 1.00 0.00 O ATOM 207 CB ARG A 16 -0.979 -5.163 -2.900 1.00 0.00 C ATOM 208 CG ARG A 16 -1.694 -5.840 -4.045 1.00 0.00 C ATOM 209 CD ARG A 16 -0.700 -6.568 -4.928 1.00 0.00 C ATOM 210 NE ARG A 16 0.315 -5.652 -5.477 1.00 0.00 N ATOM 211 CZ ARG A 16 1.089 -5.891 -6.540 1.00 0.00 C ATOM 212 NH1 ARG A 16 0.967 -7.036 -7.217 1.00 0.00 N ATOM 213 NH2 ARG A 16 1.977 -4.972 -6.932 1.00 0.00 N ATOM 0 H ARG A 16 -0.131 -3.906 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.368 -3.563 -2.771 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.132 -4.605 -3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.574 -5.930 -2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.431 -6.544 -3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.238 -5.100 -4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.209 -7.353 -4.353 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.230 -7.057 -5.746 1.00 0.00 H new ATOM 0 HE ARG A 16 0.438 -4.757 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.281 -7.732 -6.923 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.560 -7.215 -8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.061 -4.094 -6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.570 -5.149 -7.743 1.00 0.00 H new ATOM 227 N ASP A 17 -2.477 -5.462 -0.096 1.00 0.00 N ATOM 228 CA ASP A 17 -3.371 -6.235 0.767 1.00 0.00 C ATOM 229 C ASP A 17 -4.073 -5.325 1.766 1.00 0.00 C ATOM 230 O ASP A 17 -5.282 -5.428 1.991 1.00 0.00 O ATOM 231 CB ASP A 17 -2.581 -7.293 1.544 1.00 0.00 C ATOM 232 CG ASP A 17 -3.477 -8.388 2.102 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.739 -9.359 1.373 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.937 -8.299 3.263 1.00 0.00 O ATOM 0 H ASP A 17 -1.534 -5.342 0.273 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.111 -6.719 0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.832 -7.738 0.889 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.044 -6.814 2.363 1.00 0.00 H new ATOM 239 N HIS A 18 -3.319 -4.407 2.320 1.00 0.00 N ATOM 240 CA HIS A 18 -3.778 -3.519 3.390 1.00 0.00 C ATOM 241 C HIS A 18 -3.981 -2.125 2.801 1.00 0.00 C ATOM 242 O HIS A 18 -3.688 -1.103 3.441 1.00 0.00 O ATOM 243 CB HIS A 18 -2.708 -3.442 4.517 1.00 0.00 C ATOM 244 CG HIS A 18 -2.065 -4.759 4.901 1.00 0.00 C ATOM 245 ND1 HIS A 18 -0.761 -5.119 4.906 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.756 -5.872 5.283 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -0.649 -6.450 5.291 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -1.887 -6.855 5.508 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.351 -4.244 2.044 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.709 -3.901 3.810 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.924 -2.754 4.202 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.172 -3.012 5.405 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.019 -4.508 4.665 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.829 -5.943 5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.257 -7.029 5.391 1.00 0.00 H new ATOM 256 N ALA A 19 -4.492 -2.102 1.584 1.00 0.00 N ATOM 257 CA ALA A 19 -4.734 -0.882 0.827 1.00 0.00 C ATOM 258 C ALA A 19 -5.708 0.052 1.531 1.00 0.00 C ATOM 259 O ALA A 19 -6.931 -0.130 1.471 1.00 0.00 O ATOM 260 CB ALA A 19 -5.271 -1.212 -0.548 1.00 0.00 C ATOM 0 H ALA A 19 -4.757 -2.949 1.081 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.775 -0.370 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.447 -0.289 -1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.546 -1.824 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.208 -1.761 -0.451 1.00 0.00 H new ATOM 266 N ARG A 20 -5.174 1.017 2.217 1.00 0.00 N ATOM 267 CA ARG A 20 -5.990 1.996 2.877 1.00 0.00 C ATOM 268 C ARG A 20 -6.468 3.022 1.871 1.00 0.00 C ATOM 269 O ARG A 20 -7.664 3.187 1.666 1.00 0.00 O ATOM 270 CB ARG A 20 -5.233 2.653 4.032 1.00 0.00 C ATOM 271 CG ARG A 20 -4.815 1.679 5.132 1.00 0.00 C ATOM 272 CD ARG A 20 -6.018 0.947 5.712 1.00 0.00 C ATOM 273 NE ARG A 20 -7.009 1.877 6.262 1.00 0.00 N ATOM 274 CZ ARG A 20 -8.335 1.671 6.290 1.00 0.00 C ATOM 275 NH1 ARG A 20 -8.867 0.594 5.702 1.00 0.00 N ATOM 276 NH2 ARG A 20 -9.125 2.560 6.878 1.00 0.00 N ATOM 0 H ARG A 20 -4.170 1.149 2.336 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.861 1.501 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.343 3.144 3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.860 3.431 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.106 0.955 4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.301 2.222 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.482 0.339 4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.686 0.265 6.495 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.663 2.752 6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.264 -0.078 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.876 0.445 5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.724 3.395 7.306 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.133 2.409 6.902 1.00 0.00 H new ATOM 290 N CYS A 21 -5.539 3.669 1.215 1.00 0.00 N ATOM 291 CA CYS A 21 -5.886 4.641 0.206 1.00 0.00 C ATOM 292 C CYS A 21 -5.573 4.066 -1.164 1.00 0.00 C ATOM 293 O CYS A 21 -6.481 3.714 -1.907 1.00 0.00 O ATOM 294 CB CYS A 21 -5.157 5.963 0.450 1.00 0.00 C ATOM 295 SG CYS A 21 -5.428 6.645 2.122 1.00 0.00 S ATOM 0 H CYS A 21 -4.537 3.542 1.360 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.953 4.858 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.088 5.814 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.487 6.693 -0.289 1.00 0.00 H new ATOM 300 N CYS A 22 -4.298 3.911 -1.486 1.00 0.00 N ATOM 301 CA CYS A 22 -3.925 3.311 -2.737 1.00 0.00 C ATOM 302 C CYS A 22 -3.557 1.851 -2.503 1.00 0.00 C ATOM 303 O CYS A 22 -2.660 1.543 -1.718 1.00 0.00 O ATOM 304 CB CYS A 22 -2.799 4.095 -3.459 1.00 0.00 C ATOM 305 SG CYS A 22 -1.139 4.089 -2.676 1.00 0.00 S ATOM 0 H CYS A 22 -3.516 4.194 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.780 3.353 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.699 3.692 -4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.121 5.131 -3.561 1.00 0.00 H new HETATM 310 N NH2 A 23 -4.325 0.953 -3.077 1.00 0.00 N TER 313 NH2 A 23