USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 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+ 176:sc= 1.22 (180deg=1.04) USER MOD Single : A 8 ASN : amide:sc= -0.0749 K(o=-0.075,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.991 K(o=-0.99,f=-9.5!) USER MOD Single : A 21 SER OG : rot -130:sc= -3.14! USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.144 0.817 0.259 1.00 0.00 N ATOM 20 CA GLY A 2 5.688 0.782 0.595 1.00 0.00 C ATOM 21 C GLY A 2 4.928 1.871 -0.179 1.00 0.00 C ATOM 22 O GLY A 2 3.744 1.736 -0.437 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.277 -0.198 0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.553 0.928 1.667 1.00 0.00 H new ATOM 26 N GLU A 3 5.591 2.947 -0.543 1.00 0.00 N ATOM 27 CA GLU A 3 4.914 4.063 -1.289 1.00 0.00 C ATOM 28 C GLU A 3 3.990 3.545 -2.403 1.00 0.00 C ATOM 29 O GLU A 3 2.939 4.110 -2.656 1.00 0.00 O ATOM 30 CB GLU A 3 6.047 4.907 -1.881 1.00 0.00 C ATOM 31 CG GLU A 3 6.890 4.061 -2.840 1.00 0.00 C ATOM 32 CD GLU A 3 7.934 4.940 -3.523 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.567 5.985 -4.039 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.084 4.554 -3.532 1.00 0.00 O ATOM 0 H GLU A 3 6.581 3.102 -0.354 1.00 0.00 H new ATOM 0 HA GLU A 3 4.273 4.638 -0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.633 5.766 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.675 5.298 -1.081 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.381 3.256 -2.294 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.249 3.594 -3.588 1.00 0.00 H new ATOM 41 N ARG A 4 4.366 2.485 -3.067 1.00 0.00 N ATOM 42 CA ARG A 4 3.508 1.937 -4.162 1.00 0.00 C ATOM 43 C ARG A 4 2.106 1.632 -3.619 1.00 0.00 C ATOM 44 O ARG A 4 1.134 1.625 -4.351 1.00 0.00 O ATOM 45 CB ARG A 4 4.250 0.672 -4.659 1.00 0.00 C ATOM 46 CG ARG A 4 3.492 -0.615 -4.311 1.00 0.00 C ATOM 47 CD ARG A 4 3.576 -1.585 -5.494 1.00 0.00 C ATOM 48 NE ARG A 4 3.464 -2.953 -4.894 1.00 0.00 N ATOM 49 CZ ARG A 4 2.339 -3.643 -4.959 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.258 -3.121 -5.486 1.00 0.00 N ATOM 51 NH2 ARG A 4 2.302 -4.862 -4.482 1.00 0.00 N ATOM 0 H ARG A 4 5.232 1.973 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 4 3.358 2.635 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.385 0.732 -5.739 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.245 0.638 -4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.919 -1.073 -3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.450 -0.388 -4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.774 -1.403 -6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.516 -1.468 -6.032 1.00 0.00 H new ATOM 0 HE ARG A 4 4.273 -3.360 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.278 -2.170 -5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.397 -3.666 -5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.137 -5.272 -4.064 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.438 -5.402 -4.528 1.00 0.00 H new ATOM 65 N CYS A 5 1.997 1.393 -2.339 1.00 0.00 N ATOM 66 CA CYS A 5 0.669 1.098 -1.738 1.00 0.00 C ATOM 67 C CYS A 5 -0.290 2.270 -1.970 1.00 0.00 C ATOM 68 O CYS A 5 -1.373 2.097 -2.494 1.00 0.00 O ATOM 69 CB CYS A 5 0.937 0.910 -0.245 1.00 0.00 C ATOM 70 SG CYS A 5 -0.630 0.587 0.596 1.00 0.00 S ATOM 0 H CYS A 5 2.777 1.390 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 5 0.205 0.216 -2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.627 0.081 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.410 1.801 0.168 1.00 0.00 H new ATOM 75 N CYS A 6 0.103 3.458 -1.598 1.00 0.00 N ATOM 76 CA CYS A 6 -0.791 4.642 -1.807 1.00 0.00 C ATOM 77 C CYS A 6 -0.757 5.052 -3.280 1.00 0.00 C ATOM 78 O CYS A 6 -1.742 5.512 -3.827 1.00 0.00 O ATOM 79 CB CYS A 6 -0.237 5.766 -0.920 1.00 0.00 C ATOM 80 SG CYS A 6 0.478 5.079 0.589 1.00 0.00 S ATOM 0 H CYS A 6 1.001 3.664 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.826 4.420 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.520 6.329 -1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.034 6.465 -0.667 1.00 0.00 H new ATOM 85 N LYS A 7 0.370 4.881 -3.938 1.00 0.00 N ATOM 86 CA LYS A 7 0.456 5.253 -5.386 1.00 0.00 C ATOM 87 C LYS A 7 -0.549 4.438 -6.204 1.00 0.00 C ATOM 88 O LYS A 7 -1.132 4.921 -7.152 1.00 0.00 O ATOM 89 CB LYS A 7 1.885 4.902 -5.819 1.00 0.00 C ATOM 90 CG LYS A 7 2.768 6.163 -5.811 1.00 0.00 C ATOM 91 CD LYS A 7 4.100 5.856 -5.121 1.00 0.00 C ATOM 92 CE LYS A 7 5.001 5.069 -6.077 1.00 0.00 C ATOM 93 NZ LYS A 7 6.188 5.937 -6.324 1.00 0.00 N ATOM 0 H LYS A 7 1.227 4.502 -3.535 1.00 0.00 H new ATOM 0 HA LYS A 7 0.229 6.307 -5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.303 4.152 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.873 4.464 -6.817 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.946 6.501 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.257 6.973 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.590 6.783 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.927 5.281 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.298 4.116 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.481 4.844 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.874 5.427 -6.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.888 6.805 -6.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.632 6.185 -5.417 1.00 0.00 H new ATOM 107 N ASN A 8 -0.740 3.201 -5.842 1.00 0.00 N ATOM 108 CA ASN A 8 -1.692 2.324 -6.593 1.00 0.00 C ATOM 109 C ASN A 8 -3.055 2.225 -5.891 1.00 0.00 C ATOM 110 O ASN A 8 -4.021 1.761 -6.472 1.00 0.00 O ATOM 111 CB ASN A 8 -1.004 0.961 -6.621 1.00 0.00 C ATOM 112 CG ASN A 8 -0.284 0.784 -7.947 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.906 0.634 -8.981 1.00 0.00 O ATOM 114 ND2 ASN A 8 1.005 0.804 -7.963 1.00 0.00 N ATOM 0 H ASN A 8 -0.276 2.753 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.903 2.716 -7.588 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.295 0.883 -5.797 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.739 0.168 -6.486 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.506 0.694 -8.845 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.524 0.930 -7.094 1.00 0.00 H new ATOM 121 N GLY A 9 -3.144 2.641 -4.655 1.00 0.00 N ATOM 122 CA GLY A 9 -4.448 2.557 -3.924 1.00 0.00 C ATOM 123 C GLY A 9 -4.951 1.111 -3.929 1.00 0.00 C ATOM 124 O GLY A 9 -4.347 0.237 -3.330 1.00 0.00 O ATOM 0 H GLY A 9 -2.372 3.036 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.324 2.905 -2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.183 3.209 -4.396 1.00 0.00 H new ATOM 128 N LYS A 10 -6.044 0.846 -4.609 1.00 0.00 N ATOM 129 CA LYS A 10 -6.589 -0.548 -4.666 1.00 0.00 C ATOM 130 C LYS A 10 -5.509 -1.534 -5.134 1.00 0.00 C ATOM 131 O LYS A 10 -5.498 -2.682 -4.734 1.00 0.00 O ATOM 132 CB LYS A 10 -7.738 -0.487 -5.676 1.00 0.00 C ATOM 133 CG LYS A 10 -9.002 0.032 -4.981 1.00 0.00 C ATOM 134 CD LYS A 10 -10.151 -0.958 -5.196 1.00 0.00 C ATOM 135 CE LYS A 10 -10.952 -1.142 -3.895 1.00 0.00 C ATOM 136 NZ LYS A 10 -12.230 -0.397 -4.101 1.00 0.00 N ATOM 0 H LYS A 10 -6.583 1.539 -5.128 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.923 -0.895 -3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.472 0.167 -6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.921 -1.476 -6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.816 0.162 -3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.272 1.010 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.808 -0.596 -5.987 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.755 -1.919 -5.525 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.141 -2.197 -3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.404 -0.750 -3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.822 -0.482 -3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.022 0.606 -4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.737 -0.796 -4.917 1.00 0.00 H new ATOM 150 N ARG A 11 -4.593 -1.087 -5.962 1.00 0.00 N ATOM 151 CA ARG A 11 -3.499 -2.000 -6.436 1.00 0.00 C ATOM 152 C ARG A 11 -2.375 -2.045 -5.400 1.00 0.00 C ATOM 153 O ARG A 11 -1.572 -2.962 -5.370 1.00 0.00 O ATOM 154 CB ARG A 11 -2.994 -1.408 -7.760 1.00 0.00 C ATOM 155 CG ARG A 11 -4.035 -1.635 -8.858 1.00 0.00 C ATOM 156 CD ARG A 11 -3.317 -1.828 -10.203 1.00 0.00 C ATOM 157 NE ARG A 11 -3.333 -3.311 -10.452 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.071 -3.849 -11.405 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.823 -3.103 -12.185 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.041 -5.152 -11.578 1.00 0.00 N ATOM 0 H ARG A 11 -4.554 -0.136 -6.329 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.854 -3.021 -6.575 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.802 -0.341 -7.643 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.049 -1.873 -8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.640 -2.511 -8.626 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.714 -0.784 -8.913 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.827 -1.290 -11.002 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.297 -1.447 -10.162 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.758 -3.918 -9.868 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.842 -2.091 -12.059 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.387 -3.537 -12.916 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.453 -5.732 -10.980 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.606 -5.582 -12.310 1.00 0.00 H new ATOM 174 N GLY A 12 -2.323 -1.069 -4.541 1.00 0.00 N ATOM 175 CA GLY A 12 -1.274 -1.041 -3.481 1.00 0.00 C ATOM 176 C GLY A 12 -1.751 -1.853 -2.275 1.00 0.00 C ATOM 177 O GLY A 12 -0.959 -2.447 -1.566 1.00 0.00 O ATOM 0 H GLY A 12 -2.969 -0.279 -4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.341 -1.453 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.069 -0.013 -3.183 1.00 0.00 H new ATOM 181 N CYS A 13 -3.037 -1.891 -2.043 1.00 0.00 N ATOM 182 CA CYS A 13 -3.580 -2.678 -0.894 1.00 0.00 C ATOM 183 C CYS A 13 -3.271 -4.163 -1.092 1.00 0.00 C ATOM 184 O CYS A 13 -3.654 -4.761 -2.084 1.00 0.00 O ATOM 185 CB CYS A 13 -5.092 -2.436 -0.921 1.00 0.00 C ATOM 186 SG CYS A 13 -5.528 -1.175 0.300 1.00 0.00 S ATOM 0 H CYS A 13 -3.739 -1.408 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.141 -2.380 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.401 -2.115 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.623 -3.364 -0.706 1.00 0.00 H new ATOM 191 N GLY A 14 -2.581 -4.761 -0.158 1.00 0.00 N ATOM 192 CA GLY A 14 -2.236 -6.202 -0.277 1.00 0.00 C ATOM 193 C GLY A 14 -1.213 -6.563 0.796 1.00 0.00 C ATOM 194 O GLY A 14 -0.657 -5.693 1.446 1.00 0.00 O ATOM 0 H GLY A 14 -2.240 -4.306 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.131 -6.813 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.831 -6.411 -1.267 1.00 0.00 H new ATOM 198 N ARG A 15 -0.957 -7.835 0.983 1.00 0.00 N ATOM 199 CA ARG A 15 0.038 -8.272 2.021 1.00 0.00 C ATOM 200 C ARG A 15 1.301 -7.408 1.954 1.00 0.00 C ATOM 201 O ARG A 15 1.849 -7.018 2.969 1.00 0.00 O ATOM 202 CB ARG A 15 0.364 -9.745 1.723 1.00 0.00 C ATOM 203 CG ARG A 15 0.635 -9.967 0.230 1.00 0.00 C ATOM 204 CD ARG A 15 0.012 -11.300 -0.209 1.00 0.00 C ATOM 205 NE ARG A 15 0.527 -12.329 0.760 1.00 0.00 N ATOM 206 CZ ARG A 15 1.466 -13.191 0.415 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.980 -13.180 -0.792 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.883 -14.075 1.293 1.00 0.00 N ATOM 0 H ARG A 15 -1.394 -8.594 0.461 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.368 -8.160 3.027 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.235 -10.051 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.467 -10.375 2.041 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.215 -9.147 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.709 -9.975 0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.077 -11.250 -0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.297 -11.548 -1.231 1.00 0.00 H new ATOM 0 HE ARG A 15 0.142 -12.362 1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.655 -12.499 -1.479 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.705 -13.852 -1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.482 -14.091 2.231 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.608 -14.745 1.037 1.00 0.00 H new ATOM 222 N TRP A 16 1.749 -7.084 0.768 1.00 0.00 N ATOM 223 CA TRP A 16 2.961 -6.219 0.634 1.00 0.00 C ATOM 224 C TRP A 16 2.736 -4.920 1.398 1.00 0.00 C ATOM 225 O TRP A 16 3.434 -4.622 2.340 1.00 0.00 O ATOM 226 CB TRP A 16 3.086 -5.931 -0.861 1.00 0.00 C ATOM 227 CG TRP A 16 4.387 -5.259 -1.127 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.556 -5.899 -1.331 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.676 -3.833 -1.229 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.543 -4.968 -1.542 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.054 -3.681 -1.497 1.00 0.00 C ATOM 232 CE3 TRP A 16 3.886 -2.671 -1.119 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.634 -2.424 -1.647 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.466 -1.405 -1.272 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.840 -1.284 -1.537 1.00 0.00 C ATOM 0 H TRP A 16 1.329 -7.380 -0.113 1.00 0.00 H new ATOM 0 HA TRP A 16 3.859 -6.693 1.031 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.021 -6.859 -1.428 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.263 -5.298 -1.191 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.694 -6.970 -1.329 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.521 -5.201 -1.712 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.829 -2.757 -0.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.691 -2.333 -1.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.854 -0.519 -1.186 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.282 -0.306 -1.656 1.00 0.00 H new ATOM 246 N CYS A 17 1.751 -4.154 1.024 1.00 0.00 N ATOM 247 CA CYS A 17 1.500 -2.888 1.767 1.00 0.00 C ATOM 248 C CYS A 17 1.236 -3.203 3.238 1.00 0.00 C ATOM 249 O CYS A 17 1.749 -2.544 4.115 1.00 0.00 O ATOM 250 CB CYS A 17 0.272 -2.255 1.123 1.00 0.00 C ATOM 251 SG CYS A 17 -0.156 -0.747 2.028 1.00 0.00 S ATOM 0 H CYS A 17 1.117 -4.345 0.248 1.00 0.00 H new ATOM 0 HA CYS A 17 2.354 -2.212 1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.473 -2.022 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.564 -2.954 1.139 1.00 0.00 H new ATOM 256 N ARG A 18 0.454 -4.211 3.516 1.00 0.00 N ATOM 257 CA ARG A 18 0.175 -4.569 4.936 1.00 0.00 C ATOM 258 C ARG A 18 1.486 -4.712 5.721 1.00 0.00 C ATOM 259 O ARG A 18 1.574 -4.324 6.867 1.00 0.00 O ATOM 260 CB ARG A 18 -0.551 -5.907 4.867 1.00 0.00 C ATOM 261 CG ARG A 18 -1.720 -5.906 5.847 1.00 0.00 C ATOM 262 CD ARG A 18 -2.287 -7.320 5.955 1.00 0.00 C ATOM 263 NE ARG A 18 -3.011 -7.542 4.665 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.120 -8.256 4.613 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.608 -8.818 5.693 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.735 -8.405 3.467 1.00 0.00 N ATOM 0 H ARG A 18 -0.003 -4.802 2.821 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.415 -3.806 5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.913 -6.084 3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.137 -6.718 5.106 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.389 -5.558 6.826 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.493 -5.216 5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.494 -8.054 6.095 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.960 -7.412 6.807 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.640 -7.133 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.130 -8.706 6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.466 -9.367 5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.357 -7.971 2.625 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.593 -8.955 3.416 1.00 0.00 H new ATOM 280 N ASP A 19 2.498 -5.276 5.113 1.00 0.00 N ATOM 281 CA ASP A 19 3.800 -5.450 5.828 1.00 0.00 C ATOM 282 C ASP A 19 4.782 -4.315 5.518 1.00 0.00 C ATOM 283 O ASP A 19 5.706 -4.071 6.272 1.00 0.00 O ATOM 284 CB ASP A 19 4.366 -6.764 5.290 1.00 0.00 C ATOM 285 CG ASP A 19 5.379 -7.333 6.278 1.00 0.00 C ATOM 286 OD1 ASP A 19 4.961 -7.899 7.267 1.00 0.00 O ATOM 287 OD2 ASP A 19 6.561 -7.211 6.017 1.00 0.00 O ATOM 0 H ASP A 19 2.480 -5.623 4.154 1.00 0.00 H new ATOM 0 HA ASP A 19 3.653 -5.447 6.908 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.559 -7.479 5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.841 -6.597 4.323 1.00 0.00 H new ATOM 292 N HIS A 20 4.626 -3.658 4.395 1.00 0.00 N ATOM 293 CA HIS A 20 5.592 -2.578 4.012 1.00 0.00 C ATOM 294 C HIS A 20 4.991 -1.169 4.127 1.00 0.00 C ATOM 295 O HIS A 20 5.718 -0.198 4.073 1.00 0.00 O ATOM 296 CB HIS A 20 5.933 -2.851 2.537 1.00 0.00 C ATOM 297 CG HIS A 20 6.538 -4.221 2.364 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.786 -5.376 2.454 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.809 -4.630 2.074 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.602 -6.415 2.219 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.849 -6.016 1.982 1.00 0.00 N ATOM 0 H HIS A 20 3.873 -3.822 3.727 1.00 0.00 H new ATOM 0 HA HIS A 20 6.455 -2.598 4.678 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.031 -2.769 1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.629 -2.094 2.176 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.789 -5.430 2.662 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.656 -3.974 1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.286 -7.448 2.222 1.00 0.00 H new ATOM 309 N SER A 21 3.694 -1.020 4.240 1.00 0.00 N ATOM 310 CA SER A 21 3.126 0.362 4.295 1.00 0.00 C ATOM 311 C SER A 21 1.820 0.454 5.098 1.00 0.00 C ATOM 312 O SER A 21 0.823 -0.169 4.766 1.00 0.00 O ATOM 313 CB SER A 21 2.837 0.688 2.826 1.00 0.00 C ATOM 314 OG SER A 21 3.744 1.681 2.369 1.00 0.00 O ATOM 0 H SER A 21 3.015 -1.780 4.296 1.00 0.00 H new ATOM 0 HA SER A 21 3.816 1.045 4.790 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.931 -0.212 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.811 1.040 2.717 1.00 0.00 H new ATOM 0 HG SER A 21 3.246 2.400 1.927 1.00 0.00 H new ATOM 320 N ARG A 22 1.791 1.287 6.105 1.00 0.00 N ATOM 321 CA ARG A 22 0.525 1.482 6.879 1.00 0.00 C ATOM 322 C ARG A 22 -0.340 2.498 6.119 1.00 0.00 C ATOM 323 O ARG A 22 -0.688 3.551 6.627 1.00 0.00 O ATOM 324 CB ARG A 22 0.951 2.040 8.244 1.00 0.00 C ATOM 325 CG ARG A 22 1.685 0.958 9.037 1.00 0.00 C ATOM 326 CD ARG A 22 1.910 1.444 10.469 1.00 0.00 C ATOM 327 NE ARG A 22 2.935 0.510 11.034 1.00 0.00 N ATOM 328 CZ ARG A 22 3.655 0.853 12.081 1.00 0.00 C ATOM 329 NH1 ARG A 22 3.469 2.015 12.661 1.00 0.00 N ATOM 330 NH2 ARG A 22 4.552 0.021 12.555 1.00 0.00 N ATOM 0 H ARG A 22 2.586 1.840 6.426 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.049 0.564 7.005 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.598 2.906 8.108 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.076 2.380 8.798 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.103 0.036 9.041 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.640 0.730 8.564 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.263 2.475 10.486 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.986 1.414 11.047 1.00 0.00 H new ATOM 0 HE ARG A 22 3.077 -0.403 10.602 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.764 2.658 12.301 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.030 2.276 13.472 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.689 -0.888 12.112 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.112 0.283 13.366 1.00 0.00 H new ATOM 344 N CYS A 23 -0.653 2.194 4.882 1.00 0.00 N ATOM 345 CA CYS A 23 -1.453 3.131 4.029 1.00 0.00 C ATOM 346 C CYS A 23 -2.487 2.335 3.214 1.00 0.00 C ATOM 347 O CYS A 23 -2.641 2.524 2.021 1.00 0.00 O ATOM 348 CB CYS A 23 -0.381 3.785 3.134 1.00 0.00 C ATOM 349 SG CYS A 23 -1.110 4.750 1.794 1.00 0.00 S ATOM 0 H CYS A 23 -0.385 1.325 4.421 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.027 3.871 4.586 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.253 4.431 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.262 3.011 2.714 1.00 0.00 H new ATOM 354 N CYS A 24 -3.192 1.438 3.857 1.00 0.00 N ATOM 355 CA CYS A 24 -4.213 0.614 3.142 1.00 0.00 C ATOM 356 C CYS A 24 -5.054 -0.170 4.154 1.00 0.00 C ATOM 357 O CYS A 24 -4.713 -0.251 5.319 1.00 0.00 O ATOM 358 CB CYS A 24 -3.403 -0.343 2.267 1.00 0.00 C ATOM 359 SG CYS A 24 -3.841 -0.088 0.532 1.00 0.00 S ATOM 0 H CYS A 24 -3.103 1.240 4.854 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.901 1.222 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.336 -0.172 2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.603 -1.375 2.556 1.00 0.00 H new