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+ 180:sc=-0.00687 (180deg=-0.00687) USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-1.7,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.311 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.277 F(o=-1.1,f=0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.087 2.597 8.665 1.00 0.00 N ATOM 2 CA ARG A 1 0.433 2.431 7.375 1.00 0.00 C ATOM 3 C ARG A 1 0.744 3.596 6.477 1.00 0.00 C ATOM 4 O ARG A 1 0.476 4.742 6.822 1.00 0.00 O ATOM 5 CB ARG A 1 -1.077 2.212 7.524 1.00 0.00 C ATOM 6 CG ARG A 1 -1.851 3.281 8.280 1.00 0.00 C ATOM 7 CD ARG A 1 -3.297 2.853 8.438 1.00 0.00 C ATOM 8 NE ARG A 1 -3.384 1.528 9.068 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.398 0.662 8.946 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.515 1.012 8.325 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.292 -0.546 9.477 1.00 0.00 N ATOM 0 H1 ARG A 1 0.863 1.785 9.275 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.116 2.654 8.528 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.749 3.471 9.115 1.00 0.00 H new ATOM 0 HA ARG A 1 0.830 1.530 6.909 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.508 2.121 6.527 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.234 1.258 8.027 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.401 3.444 9.259 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.799 4.228 7.744 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.833 3.584 9.043 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.782 2.829 7.462 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.599 1.241 9.653 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.609 1.949 7.934 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.281 0.344 8.238 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.442 -0.811 9.975 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.060 -1.211 9.388 1.00 0.00 H new ATOM 27 N GLY A 2 1.323 3.323 5.339 1.00 0.00 N ATOM 28 CA GLY A 2 1.701 4.367 4.462 1.00 0.00 C ATOM 29 C GLY A 2 1.164 4.197 3.088 1.00 0.00 C ATOM 30 O GLY A 2 1.845 4.481 2.115 1.00 0.00 O ATOM 0 H GLY A 2 1.538 2.382 5.009 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.353 5.317 4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.789 4.419 4.417 1.00 0.00 H new ATOM 34 N CYS A 3 -0.051 3.761 3.005 1.00 0.00 N ATOM 35 CA CYS A 3 -0.689 3.518 1.720 1.00 0.00 C ATOM 36 C CYS A 3 -1.399 4.753 1.221 1.00 0.00 C ATOM 37 O CYS A 3 -2.160 4.713 0.246 1.00 0.00 O ATOM 38 CB CYS A 3 -1.615 2.335 1.813 1.00 0.00 C ATOM 39 SG CYS A 3 -0.762 0.873 2.440 1.00 0.00 S ATOM 0 H CYS A 3 -0.640 3.559 3.813 1.00 0.00 H new ATOM 0 HA CYS A 3 0.083 3.280 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.452 2.578 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.032 2.120 0.829 1.00 0.00 H new ATOM 44 N CYS A 4 -1.197 5.824 1.926 1.00 0.00 N ATOM 45 CA CYS A 4 -1.603 7.124 1.480 1.00 0.00 C ATOM 46 C CYS A 4 -0.321 7.901 1.227 1.00 0.00 C ATOM 47 O CYS A 4 -0.167 8.583 0.205 1.00 0.00 O ATOM 48 CB CYS A 4 -2.505 7.801 2.516 1.00 0.00 C ATOM 49 SG CYS A 4 -3.901 6.735 3.065 1.00 0.00 S ATOM 0 H CYS A 4 -0.740 5.821 2.838 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.199 7.073 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.906 8.080 3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.904 8.723 2.094 1.00 0.00 H new ATOM 54 N ASN A 5 0.615 7.723 2.153 1.00 0.00 N ATOM 55 CA ASN A 5 1.980 8.228 2.083 1.00 0.00 C ATOM 56 C ASN A 5 2.677 7.759 3.355 1.00 0.00 C ATOM 57 O ASN A 5 2.213 8.053 4.451 1.00 0.00 O ATOM 58 CB ASN A 5 1.989 9.764 2.007 1.00 0.00 C ATOM 59 CG ASN A 5 3.325 10.397 1.548 1.00 0.00 C ATOM 60 OD1 ASN A 5 4.453 9.838 1.906 1.00 0.00 O flip ATOM 61 ND2 ASN A 5 3.318 11.432 0.879 1.00 0.00 N flip ATOM 0 H ASN A 5 0.434 7.200 3.010 1.00 0.00 H new ATOM 0 HA ASN A 5 2.487 7.859 1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.202 10.082 1.323 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.737 10.161 2.990 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.432 11.857 0.607 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.198 11.863 0.598 1.00 0.00 H new ATOM 68 N GLY A 6 3.727 6.983 3.216 1.00 0.00 N ATOM 69 CA GLY A 6 4.456 6.498 4.383 1.00 0.00 C ATOM 70 C GLY A 6 5.105 5.143 4.153 1.00 0.00 C ATOM 71 O GLY A 6 5.989 4.724 4.914 1.00 0.00 O ATOM 0 H GLY A 6 4.099 6.672 2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.225 7.223 4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.773 6.429 5.229 1.00 0.00 H new ATOM 75 N ARG A 7 4.651 4.436 3.136 1.00 0.00 N ATOM 76 CA ARG A 7 5.237 3.165 2.772 1.00 0.00 C ATOM 77 C ARG A 7 6.157 3.325 1.599 1.00 0.00 C ATOM 78 O ARG A 7 6.121 4.346 0.914 1.00 0.00 O ATOM 79 CB ARG A 7 4.178 2.094 2.462 1.00 0.00 C ATOM 80 CG ARG A 7 3.614 1.313 3.647 1.00 0.00 C ATOM 81 CD ARG A 7 4.683 0.473 4.332 1.00 0.00 C ATOM 82 NE ARG A 7 5.675 1.317 4.972 1.00 0.00 N ATOM 83 CZ ARG A 7 6.967 1.010 5.173 1.00 0.00 C ATOM 84 NH1 ARG A 7 7.466 -0.143 4.745 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.756 1.870 5.789 1.00 0.00 N ATOM 0 H ARG A 7 3.872 4.725 2.545 1.00 0.00 H new ATOM 0 HA ARG A 7 5.805 2.823 3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.347 2.578 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.613 1.380 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.181 2.008 4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.807 0.665 3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.220 -0.177 5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.167 -0.173 3.600 1.00 0.00 H new ATOM 0 HE ARG A 7 5.361 2.230 5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.866 -0.808 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.449 -0.364 4.904 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.384 2.764 6.110 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.738 1.641 5.944 1.00 0.00 H new ATOM 99 N GLY A 8 6.953 2.320 1.345 1.00 0.00 N ATOM 100 CA GLY A 8 7.867 2.366 0.245 1.00 0.00 C ATOM 101 C GLY A 8 7.225 1.884 -1.023 1.00 0.00 C ATOM 102 O GLY A 8 7.548 0.802 -1.521 1.00 0.00 O ATOM 0 H GLY A 8 6.983 1.458 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.223 3.387 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.739 1.752 0.469 1.00 0.00 H new ATOM 106 N GLY A 9 6.299 2.657 -1.525 1.00 0.00 N ATOM 107 CA GLY A 9 5.639 2.310 -2.747 1.00 0.00 C ATOM 108 C GLY A 9 4.254 1.762 -2.521 1.00 0.00 C ATOM 109 O GLY A 9 3.990 1.090 -1.520 1.00 0.00 O ATOM 0 H GLY A 9 5.987 3.532 -1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.577 3.191 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.236 1.571 -3.281 1.00 0.00 H new ATOM 113 N CYS A 10 3.388 2.011 -3.465 1.00 0.00 N ATOM 114 CA CYS A 10 2.004 1.577 -3.400 1.00 0.00 C ATOM 115 C CYS A 10 1.895 0.106 -3.804 1.00 0.00 C ATOM 116 O CYS A 10 0.929 -0.592 -3.463 1.00 0.00 O ATOM 117 CB CYS A 10 1.135 2.465 -4.310 1.00 0.00 C ATOM 118 SG CYS A 10 -0.622 1.977 -4.408 1.00 0.00 S ATOM 0 H CYS A 10 3.618 2.527 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 10 1.643 1.675 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.192 3.493 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.557 2.453 -5.315 1.00 0.00 H new ATOM 123 N SER A 11 2.906 -0.372 -4.492 1.00 0.00 N ATOM 124 CA SER A 11 2.928 -1.735 -4.945 1.00 0.00 C ATOM 125 C SER A 11 3.504 -2.651 -3.852 1.00 0.00 C ATOM 126 O SER A 11 3.499 -3.883 -3.993 1.00 0.00 O ATOM 127 CB SER A 11 3.732 -1.852 -6.252 1.00 0.00 C ATOM 128 OG SER A 11 3.570 -3.132 -6.856 1.00 0.00 O ATOM 0 H SER A 11 3.729 0.172 -4.750 1.00 0.00 H new ATOM 0 HA SER A 11 1.907 -2.056 -5.150 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.410 -1.077 -6.948 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.788 -1.677 -6.047 1.00 0.00 H new ATOM 0 HG SER A 11 4.093 -3.171 -7.684 1.00 0.00 H new ATOM 134 N SER A 12 3.967 -2.048 -2.756 1.00 0.00 N ATOM 135 CA SER A 12 4.535 -2.792 -1.663 1.00 0.00 C ATOM 136 C SER A 12 3.444 -3.668 -1.072 1.00 0.00 C ATOM 137 O SER A 12 2.276 -3.278 -1.054 1.00 0.00 O ATOM 138 CB SER A 12 5.071 -1.844 -0.608 1.00 0.00 C ATOM 139 OG SER A 12 5.935 -2.501 0.305 1.00 0.00 O ATOM 0 H SER A 12 3.953 -1.038 -2.614 1.00 0.00 H new ATOM 0 HA SER A 12 5.362 -3.408 -2.017 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.608 -1.028 -1.092 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.238 -1.399 -0.063 1.00 0.00 H new ATOM 0 HG SER A 12 6.261 -1.857 0.968 1.00 0.00 H new ATOM 145 N ARG A 13 3.834 -4.801 -0.562 1.00 0.00 N ATOM 146 CA ARG A 13 2.906 -5.849 -0.110 1.00 0.00 C ATOM 147 C ARG A 13 1.865 -5.369 0.904 1.00 0.00 C ATOM 148 O ARG A 13 0.725 -5.848 0.892 1.00 0.00 O ATOM 149 CB ARG A 13 3.645 -7.075 0.433 1.00 0.00 C ATOM 150 CG ARG A 13 4.528 -6.797 1.629 1.00 0.00 C ATOM 151 CD ARG A 13 5.035 -8.076 2.250 1.00 0.00 C ATOM 152 NE ARG A 13 3.935 -8.916 2.742 1.00 0.00 N ATOM 153 CZ ARG A 13 3.690 -9.211 4.028 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.443 -8.690 4.990 1.00 0.00 N ATOM 155 NH2 ARG A 13 2.677 -10.017 4.340 1.00 0.00 N ATOM 0 H ARG A 13 4.816 -5.046 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 13 2.358 -6.134 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.912 -7.833 0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.257 -7.497 -0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.373 -6.180 1.324 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.969 -6.227 2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.616 -8.632 1.514 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.708 -7.838 3.074 1.00 0.00 H new ATOM 0 HE ARG A 13 3.302 -9.309 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.211 -8.063 4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.253 -8.917 5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.090 -10.408 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.488 -10.244 5.316 1.00 0.00 H new ATOM 169 N TRP A 14 2.239 -4.431 1.769 1.00 0.00 N ATOM 170 CA TRP A 14 1.312 -3.925 2.775 1.00 0.00 C ATOM 171 C TRP A 14 0.175 -3.212 2.074 1.00 0.00 C ATOM 172 O TRP A 14 -0.968 -3.518 2.278 1.00 0.00 O ATOM 173 CB TRP A 14 2.024 -2.974 3.755 1.00 0.00 C ATOM 174 CG TRP A 14 1.380 -2.878 5.111 1.00 0.00 C ATOM 175 CD1 TRP A 14 1.801 -3.511 6.235 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.213 -2.127 5.497 1.00 0.00 C ATOM 177 NE1 TRP A 14 0.979 -3.209 7.287 1.00 0.00 N ATOM 178 CE2 TRP A 14 -0.001 -2.372 6.866 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.665 -1.284 4.831 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -1.053 -1.808 7.570 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.713 -0.724 5.531 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.898 -0.992 6.887 1.00 0.00 C ATOM 0 H TRP A 14 3.168 -4.010 1.794 1.00 0.00 H new ATOM 0 HA TRP A 14 0.921 -4.760 3.356 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.055 -3.306 3.879 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.061 -1.978 3.313 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.662 -4.161 6.292 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.087 -3.559 8.239 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.530 -1.070 3.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.196 -2.009 8.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.402 -0.067 5.021 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.731 -0.541 7.406 1.00 0.00 H new ATOM 193 N CYS A 15 0.524 -2.339 1.189 1.00 0.00 N ATOM 194 CA CYS A 15 -0.415 -1.547 0.454 1.00 0.00 C ATOM 195 C CYS A 15 -1.088 -2.327 -0.657 1.00 0.00 C ATOM 196 O CYS A 15 -2.170 -1.987 -1.088 1.00 0.00 O ATOM 197 CB CYS A 15 0.307 -0.351 -0.076 1.00 0.00 C ATOM 198 SG CYS A 15 0.885 0.735 1.254 1.00 0.00 S ATOM 0 H CYS A 15 1.497 -2.149 0.948 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.220 -1.237 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.158 -0.677 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.354 0.207 -0.739 1.00 0.00 H new ATOM 203 N ARG A 16 -0.448 -3.373 -1.110 1.00 0.00 N ATOM 204 CA ARG A 16 -1.026 -4.240 -2.111 1.00 0.00 C ATOM 205 C ARG A 16 -2.211 -4.999 -1.509 1.00 0.00 C ATOM 206 O ARG A 16 -3.203 -5.291 -2.197 1.00 0.00 O ATOM 207 CB ARG A 16 0.045 -5.215 -2.643 1.00 0.00 C ATOM 208 CG ARG A 16 -0.448 -6.202 -3.695 1.00 0.00 C ATOM 209 CD ARG A 16 0.678 -7.099 -4.197 1.00 0.00 C ATOM 210 NE ARG A 16 1.715 -6.350 -4.922 1.00 0.00 N ATOM 211 CZ ARG A 16 2.763 -6.897 -5.561 1.00 0.00 C ATOM 212 NH1 ARG A 16 2.913 -8.223 -5.606 1.00 0.00 N ATOM 213 NH2 ARG A 16 3.643 -6.110 -6.174 1.00 0.00 N ATOM 0 H ARG A 16 0.483 -3.650 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.388 -3.644 -2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.865 -4.635 -3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.453 -5.777 -1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.243 -6.817 -3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.879 -5.655 -4.534 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.132 -7.615 -3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.263 -7.865 -4.852 1.00 0.00 H new ATOM 0 HE ARG A 16 1.632 -5.334 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.229 -8.829 -5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.711 -8.630 -6.093 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.520 -5.098 -6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.441 -6.519 -6.661 1.00 0.00 H new ATOM 227 N ASP A 17 -2.128 -5.276 -0.216 1.00 0.00 N ATOM 228 CA ASP A 17 -3.169 -6.040 0.460 1.00 0.00 C ATOM 229 C ASP A 17 -4.087 -5.138 1.279 1.00 0.00 C ATOM 230 O ASP A 17 -5.311 -5.165 1.133 1.00 0.00 O ATOM 231 CB ASP A 17 -2.552 -7.065 1.405 1.00 0.00 C ATOM 232 CG ASP A 17 -3.532 -8.167 1.762 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.459 -7.952 2.570 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.399 -9.281 1.209 1.00 0.00 O ATOM 0 H ASP A 17 -1.356 -4.986 0.384 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.749 -6.537 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.668 -7.502 0.940 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.220 -6.566 2.315 1.00 0.00 H new ATOM 239 N HIS A 18 -3.492 -4.316 2.097 1.00 0.00 N ATOM 240 CA HIS A 18 -4.196 -3.507 3.087 1.00 0.00 C ATOM 241 C HIS A 18 -4.338 -2.065 2.576 1.00 0.00 C ATOM 242 O HIS A 18 -4.301 -1.111 3.358 1.00 0.00 O ATOM 243 CB HIS A 18 -3.394 -3.484 4.416 1.00 0.00 C ATOM 244 CG HIS A 18 -2.870 -4.813 4.931 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.715 -5.093 5.592 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.514 -6.019 4.790 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.649 -6.459 5.859 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.759 -6.971 5.353 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.482 -4.177 2.105 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.182 -3.941 3.255 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.545 -2.813 4.287 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.030 -3.049 5.187 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.006 -4.408 5.852 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.468 -6.173 4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.859 -6.988 6.371 1.00 0.00 H new ATOM 256 N ALA A 19 -4.510 -1.930 1.266 1.00 0.00 N ATOM 257 CA ALA A 19 -4.663 -0.633 0.592 1.00 0.00 C ATOM 258 C ALA A 19 -5.715 0.245 1.254 1.00 0.00 C ATOM 259 O ALA A 19 -6.860 -0.177 1.468 1.00 0.00 O ATOM 260 CB ALA A 19 -5.019 -0.832 -0.861 1.00 0.00 C ATOM 0 H ALA A 19 -4.549 -2.725 0.628 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.703 -0.123 0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.129 0.138 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.229 -1.397 -1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.957 -1.382 -0.934 1.00 0.00 H new ATOM 266 N ARG A 20 -5.314 1.440 1.608 1.00 0.00 N ATOM 267 CA ARG A 20 -6.207 2.377 2.250 1.00 0.00 C ATOM 268 C ARG A 20 -6.573 3.508 1.299 1.00 0.00 C ATOM 269 O ARG A 20 -7.750 3.752 1.029 1.00 0.00 O ATOM 270 CB ARG A 20 -5.586 2.925 3.543 1.00 0.00 C ATOM 271 CG ARG A 20 -5.242 1.852 4.579 1.00 0.00 C ATOM 272 CD ARG A 20 -6.457 0.996 4.935 1.00 0.00 C ATOM 273 NE ARG A 20 -7.584 1.810 5.418 1.00 0.00 N ATOM 274 CZ ARG A 20 -8.876 1.476 5.314 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.225 0.296 4.808 1.00 0.00 N ATOM 276 NH2 ARG A 20 -9.814 2.315 5.740 1.00 0.00 N ATOM 0 H ARG A 20 -4.367 1.791 1.462 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.123 1.849 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.679 3.476 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.278 3.638 3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.449 1.213 4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.856 2.328 5.480 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.770 0.428 4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.178 0.272 5.701 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.363 2.699 5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.507 -0.358 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.211 0.046 4.731 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.549 3.213 6.146 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.799 2.062 5.661 1.00 0.00 H new ATOM 290 N CYS A 21 -5.580 4.212 0.813 1.00 0.00 N ATOM 291 CA CYS A 21 -5.811 5.274 -0.148 1.00 0.00 C ATOM 292 C CYS A 21 -5.410 4.794 -1.532 1.00 0.00 C ATOM 293 O CYS A 21 -6.221 4.765 -2.447 1.00 0.00 O ATOM 294 CB CYS A 21 -5.040 6.536 0.234 1.00 0.00 C ATOM 295 SG CYS A 21 -5.470 7.229 1.870 1.00 0.00 S ATOM 0 H CYS A 21 -4.601 4.072 1.065 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.871 5.527 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.973 6.312 0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.217 7.297 -0.526 1.00 0.00 H new ATOM 300 N CYS A 22 -4.169 4.404 -1.681 1.00 0.00 N ATOM 301 CA CYS A 22 -3.705 3.851 -2.924 1.00 0.00 C ATOM 302 C CYS A 22 -3.862 2.347 -2.863 1.00 0.00 C ATOM 303 O CYS A 22 -3.108 1.663 -2.171 1.00 0.00 O ATOM 304 CB CYS A 22 -2.243 4.237 -3.195 1.00 0.00 C ATOM 305 SG CYS A 22 -1.604 3.699 -4.821 1.00 0.00 S ATOM 0 H CYS A 22 -3.459 4.461 -0.950 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.297 4.254 -3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.147 5.320 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.617 3.808 -2.413 1.00 0.00 H new HETATM 310 N NH2 A 23 -4.882 1.839 -3.511 1.00 0.00 N TER 313 NH2 A 23