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+ -160:sc= 0.362 (180deg=0.132) USER MOD Single : A 8 ASN : amide:sc= -0.94 K(o=-0.94,f=-5.4!) USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= -0.0726 (180deg=-0.675) USER MOD Single : A 20 HIS : no HE2:sc= -0.527 K(o=-0.53,f=-6.8!) USER MOD Single : A 21 SER OG : rot 42:sc= -5.6! USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 6.938 0.867 0.774 1.00 0.00 N ATOM 20 CA GLY A 2 5.451 0.790 0.740 1.00 0.00 C ATOM 21 C GLY A 2 4.854 1.816 -0.229 1.00 0.00 C ATOM 22 O GLY A 2 3.645 1.909 -0.358 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.145 -0.213 0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.054 0.961 1.741 1.00 0.00 H new ATOM 26 N GLU A 3 5.670 2.580 -0.921 1.00 0.00 N ATOM 27 CA GLU A 3 5.114 3.584 -1.880 1.00 0.00 C ATOM 28 C GLU A 3 4.116 2.916 -2.836 1.00 0.00 C ATOM 29 O GLU A 3 3.078 3.468 -3.154 1.00 0.00 O ATOM 30 CB GLU A 3 6.324 4.137 -2.651 1.00 0.00 C ATOM 31 CG GLU A 3 7.036 3.005 -3.409 1.00 0.00 C ATOM 32 CD GLU A 3 8.389 3.497 -3.910 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.417 4.169 -4.922 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.381 3.193 -3.277 1.00 0.00 O ATOM 0 H GLU A 3 6.688 2.550 -0.862 1.00 0.00 H new ATOM 0 HA GLU A 3 4.573 4.379 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.997 4.904 -3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.018 4.613 -1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.171 2.144 -2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.424 2.675 -4.248 1.00 0.00 H new ATOM 41 N ARG A 4 4.424 1.726 -3.283 1.00 0.00 N ATOM 42 CA ARG A 4 3.509 0.997 -4.217 1.00 0.00 C ATOM 43 C ARG A 4 2.090 0.931 -3.641 1.00 0.00 C ATOM 44 O ARG A 4 1.114 0.939 -4.372 1.00 0.00 O ATOM 45 CB ARG A 4 4.137 -0.404 -4.388 1.00 0.00 C ATOM 46 CG ARG A 4 3.185 -1.512 -3.916 1.00 0.00 C ATOM 47 CD ARG A 4 2.201 -1.854 -5.045 1.00 0.00 C ATOM 48 NE ARG A 4 1.137 -2.695 -4.410 1.00 0.00 N ATOM 49 CZ ARG A 4 0.393 -3.510 -5.134 1.00 0.00 C ATOM 50 NH1 ARG A 4 0.528 -3.575 -6.439 1.00 0.00 N ATOM 51 NH2 ARG A 4 -0.508 -4.254 -4.544 1.00 0.00 N ATOM 0 H ARG A 4 5.277 1.222 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 4 3.409 1.498 -5.180 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.391 -0.564 -5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.067 -0.458 -3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.753 -2.398 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.640 -1.186 -3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.777 -0.950 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.700 -2.394 -5.850 1.00 0.00 H new ATOM 0 HE ARG A 4 0.985 -2.637 -3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.217 -2.989 -6.910 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.056 -4.211 -6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.631 -4.201 -3.533 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.088 -4.887 -5.095 1.00 0.00 H new ATOM 65 N CYS A 5 1.958 0.872 -2.344 1.00 0.00 N ATOM 66 CA CYS A 5 0.595 0.813 -1.758 1.00 0.00 C ATOM 67 C CYS A 5 -0.098 2.175 -1.897 1.00 0.00 C ATOM 68 O CYS A 5 -1.203 2.259 -2.391 1.00 0.00 O ATOM 69 CB CYS A 5 0.769 0.437 -0.292 1.00 0.00 C ATOM 70 SG CYS A 5 -0.849 -0.024 0.370 1.00 0.00 S ATOM 0 H CYS A 5 2.727 0.862 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.029 0.081 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.470 -0.392 -0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.184 1.275 0.268 1.00 0.00 H new ATOM 75 N CYS A 6 0.542 3.241 -1.487 1.00 0.00 N ATOM 76 CA CYS A 6 -0.100 4.589 -1.621 1.00 0.00 C ATOM 77 C CYS A 6 -0.172 4.983 -3.105 1.00 0.00 C ATOM 78 O CYS A 6 -1.128 5.601 -3.545 1.00 0.00 O ATOM 79 CB CYS A 6 0.797 5.555 -0.838 1.00 0.00 C ATOM 80 SG CYS A 6 -0.171 6.394 0.457 1.00 0.00 S ATOM 0 H CYS A 6 1.472 3.240 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.119 4.603 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.626 5.010 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.230 6.292 -1.515 1.00 0.00 H new ATOM 85 N LYS A 7 0.824 4.621 -3.883 1.00 0.00 N ATOM 86 CA LYS A 7 0.813 4.964 -5.344 1.00 0.00 C ATOM 87 C LYS A 7 -0.432 4.393 -6.018 1.00 0.00 C ATOM 88 O LYS A 7 -1.066 5.035 -6.828 1.00 0.00 O ATOM 89 CB LYS A 7 2.059 4.296 -5.937 1.00 0.00 C ATOM 90 CG LYS A 7 3.298 5.147 -5.643 1.00 0.00 C ATOM 91 CD LYS A 7 4.225 5.153 -6.862 1.00 0.00 C ATOM 92 CE LYS A 7 4.905 3.784 -7.000 1.00 0.00 C ATOM 93 NZ LYS A 7 6.369 4.041 -6.846 1.00 0.00 N ATOM 0 H LYS A 7 1.644 4.103 -3.569 1.00 0.00 H new ATOM 0 HA LYS A 7 0.808 6.043 -5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.184 3.299 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.939 4.173 -7.013 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.000 6.166 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.825 4.750 -4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.655 5.380 -7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.977 5.935 -6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.547 3.091 -6.239 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.686 3.334 -7.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.905 3.249 -7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.621 4.921 -7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.601 4.132 -5.836 1.00 0.00 H new ATOM 107 N ASN A 8 -0.764 3.177 -5.697 1.00 0.00 N ATOM 108 CA ASN A 8 -1.953 2.526 -6.325 1.00 0.00 C ATOM 109 C ASN A 8 -3.195 2.661 -5.444 1.00 0.00 C ATOM 110 O ASN A 8 -4.313 2.525 -5.908 1.00 0.00 O ATOM 111 CB ASN A 8 -1.562 1.059 -6.460 1.00 0.00 C ATOM 112 CG ASN A 8 -1.100 0.788 -7.878 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.888 0.794 -8.796 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.151 0.554 -8.096 1.00 0.00 N ATOM 0 H ASN A 8 -0.262 2.599 -5.023 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.205 2.987 -7.280 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.767 0.817 -5.755 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.411 0.421 -6.215 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.478 0.373 -9.045 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.812 0.550 -7.319 1.00 0.00 H new ATOM 121 N GLY A 9 -3.015 2.905 -4.177 1.00 0.00 N ATOM 122 CA GLY A 9 -4.183 3.032 -3.262 1.00 0.00 C ATOM 123 C GLY A 9 -4.895 1.684 -3.165 1.00 0.00 C ATOM 124 O GLY A 9 -4.346 0.727 -2.650 1.00 0.00 O ATOM 0 H GLY A 9 -2.104 3.023 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.853 3.354 -2.274 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.869 3.793 -3.633 1.00 0.00 H new ATOM 128 N LYS A 10 -6.097 1.585 -3.667 1.00 0.00 N ATOM 129 CA LYS A 10 -6.827 0.281 -3.606 1.00 0.00 C ATOM 130 C LYS A 10 -6.025 -0.798 -4.338 1.00 0.00 C ATOM 131 O LYS A 10 -6.072 -1.962 -3.986 1.00 0.00 O ATOM 132 CB LYS A 10 -8.171 0.533 -4.292 1.00 0.00 C ATOM 133 CG LYS A 10 -9.193 0.983 -3.248 1.00 0.00 C ATOM 134 CD LYS A 10 -9.358 2.505 -3.305 1.00 0.00 C ATOM 135 CE LYS A 10 -9.957 3.009 -1.987 1.00 0.00 C ATOM 136 NZ LYS A 10 -8.861 2.909 -0.979 1.00 0.00 N ATOM 0 H LYS A 10 -6.605 2.347 -4.116 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.968 -0.070 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.062 1.295 -5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.515 -0.375 -4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.151 0.497 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.867 0.680 -2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.392 2.979 -3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.005 2.779 -4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.307 4.037 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.816 2.406 -1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.153 2.273 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.005 2.532 -1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.660 3.852 -0.590 1.00 0.00 H new ATOM 150 N ARG A 11 -5.269 -0.410 -5.334 1.00 0.00 N ATOM 151 CA ARG A 11 -4.429 -1.407 -6.073 1.00 0.00 C ATOM 152 C ARG A 11 -3.113 -1.634 -5.327 1.00 0.00 C ATOM 153 O ARG A 11 -2.381 -2.560 -5.607 1.00 0.00 O ATOM 154 CB ARG A 11 -4.137 -0.783 -7.441 1.00 0.00 C ATOM 155 CG ARG A 11 -5.402 -0.762 -8.293 1.00 0.00 C ATOM 156 CD ARG A 11 -5.003 -0.638 -9.764 1.00 0.00 C ATOM 157 NE ARG A 11 -4.254 -1.902 -10.068 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.048 -1.877 -10.609 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.448 -0.745 -10.890 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.435 -3.006 -10.855 1.00 0.00 N ATOM 0 H ARG A 11 -5.196 0.551 -5.668 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.938 -2.366 -6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.760 0.232 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.358 -1.351 -7.949 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.979 -1.673 -8.134 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.039 0.074 -8.003 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.879 -0.534 -10.404 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.380 0.241 -9.932 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.685 -2.801 -9.852 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.912 0.141 -10.691 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.517 -0.751 -11.307 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.888 -3.892 -10.630 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.504 -3.001 -11.272 1.00 0.00 H new ATOM 174 N GLY A 12 -2.806 -0.776 -4.399 1.00 0.00 N ATOM 175 CA GLY A 12 -1.536 -0.906 -3.634 1.00 0.00 C ATOM 176 C GLY A 12 -1.683 -1.949 -2.523 1.00 0.00 C ATOM 177 O GLY A 12 -0.706 -2.535 -2.089 1.00 0.00 O ATOM 0 H GLY A 12 -3.387 0.019 -4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.728 -1.194 -4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.264 0.057 -3.203 1.00 0.00 H new ATOM 181 N CYS A 13 -2.883 -2.179 -2.052 1.00 0.00 N ATOM 182 CA CYS A 13 -3.091 -3.183 -0.960 1.00 0.00 C ATOM 183 C CYS A 13 -2.471 -4.538 -1.335 1.00 0.00 C ATOM 184 O CYS A 13 -2.208 -4.817 -2.491 1.00 0.00 O ATOM 185 CB CYS A 13 -4.614 -3.307 -0.811 1.00 0.00 C ATOM 186 SG CYS A 13 -5.164 -2.288 0.573 1.00 0.00 S ATOM 0 H CYS A 13 -3.731 -1.714 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.614 -2.873 -0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.108 -2.990 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.891 -4.348 -0.643 1.00 0.00 H new ATOM 191 N GLY A 14 -2.229 -5.375 -0.362 1.00 0.00 N ATOM 192 CA GLY A 14 -1.620 -6.707 -0.636 1.00 0.00 C ATOM 193 C GLY A 14 -0.735 -7.081 0.550 1.00 0.00 C ATOM 194 O GLY A 14 -0.350 -6.225 1.325 1.00 0.00 O ATOM 0 H GLY A 14 -2.430 -5.190 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.397 -7.457 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.032 -6.675 -1.553 1.00 0.00 H new ATOM 198 N ARG A 15 -0.410 -8.342 0.710 1.00 0.00 N ATOM 199 CA ARG A 15 0.447 -8.764 1.859 1.00 0.00 C ATOM 200 C ARG A 15 1.668 -7.844 1.982 1.00 0.00 C ATOM 201 O ARG A 15 2.044 -7.449 3.070 1.00 0.00 O ATOM 202 CB ARG A 15 0.867 -10.203 1.524 1.00 0.00 C ATOM 203 CG ARG A 15 1.913 -10.694 2.527 1.00 0.00 C ATOM 204 CD ARG A 15 1.261 -10.906 3.898 1.00 0.00 C ATOM 205 NE ARG A 15 0.428 -12.144 3.756 1.00 0.00 N ATOM 206 CZ ARG A 15 0.951 -13.336 3.951 1.00 0.00 C ATOM 207 NH1 ARG A 15 2.229 -13.472 4.205 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.185 -14.395 3.880 1.00 0.00 N ATOM 0 H ARG A 15 -0.703 -9.098 0.091 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.075 -8.707 2.814 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.004 -10.858 1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.273 -10.245 0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.356 -11.626 2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.722 -9.968 2.607 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.014 -11.027 4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.647 -10.050 4.178 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.557 -12.062 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.830 -12.649 4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.623 -14.401 4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.809 -14.293 3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.582 -15.323 4.030 1.00 0.00 H new ATOM 222 N TRP A 16 2.278 -7.492 0.880 1.00 0.00 N ATOM 223 CA TRP A 16 3.459 -6.587 0.952 1.00 0.00 C ATOM 224 C TRP A 16 3.038 -5.254 1.564 1.00 0.00 C ATOM 225 O TRP A 16 3.514 -4.880 2.609 1.00 0.00 O ATOM 226 CB TRP A 16 3.910 -6.382 -0.489 1.00 0.00 C ATOM 227 CG TRP A 16 5.179 -5.595 -0.505 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.410 -6.116 -0.320 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.370 -4.166 -0.709 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.340 -5.110 -0.406 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.754 -3.889 -0.645 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.493 -3.094 -0.945 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.250 -2.601 -0.811 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.993 -1.798 -1.114 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.366 -1.553 -1.046 1.00 0.00 C ATOM 0 H TRP A 16 2.011 -7.790 -0.058 1.00 0.00 H new ATOM 0 HA TRP A 16 4.259 -7.002 1.566 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.061 -7.346 -0.975 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.138 -5.859 -1.052 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.628 -7.157 -0.134 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.345 -5.251 -0.305 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.429 -3.271 -0.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.313 -2.416 -0.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.312 -0.981 -1.298 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.742 -0.549 -1.176 1.00 0.00 H new ATOM 246 N CYS A 17 2.130 -4.549 0.937 1.00 0.00 N ATOM 247 CA CYS A 17 1.673 -3.245 1.514 1.00 0.00 C ATOM 248 C CYS A 17 1.176 -3.480 2.935 1.00 0.00 C ATOM 249 O CYS A 17 1.528 -2.769 3.853 1.00 0.00 O ATOM 250 CB CYS A 17 0.524 -2.758 0.622 1.00 0.00 C ATOM 251 SG CYS A 17 -0.526 -1.620 1.569 1.00 0.00 S ATOM 0 H CYS A 17 1.688 -4.816 0.058 1.00 0.00 H new ATOM 0 HA CYS A 17 2.475 -2.508 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.921 -2.256 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.063 -3.606 0.270 1.00 0.00 H new ATOM 256 N ARG A 18 0.366 -4.483 3.116 1.00 0.00 N ATOM 257 CA ARG A 18 -0.158 -4.795 4.478 1.00 0.00 C ATOM 258 C ARG A 18 0.971 -4.690 5.518 1.00 0.00 C ATOM 259 O ARG A 18 0.801 -4.105 6.569 1.00 0.00 O ATOM 260 CB ARG A 18 -0.653 -6.240 4.384 1.00 0.00 C ATOM 261 CG ARG A 18 -2.103 -6.269 3.890 1.00 0.00 C ATOM 262 CD ARG A 18 -2.530 -7.717 3.615 1.00 0.00 C ATOM 263 NE ARG A 18 -2.058 -8.500 4.802 1.00 0.00 N ATOM 264 CZ ARG A 18 -2.839 -8.674 5.852 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.043 -8.144 5.889 1.00 0.00 N ATOM 266 NH2 ARG A 18 -2.404 -9.375 6.872 1.00 0.00 N ATOM 0 H ARG A 18 0.041 -5.105 2.376 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.945 -4.106 4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.017 -6.807 3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.583 -6.721 5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.760 -5.822 4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.200 -5.673 2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.611 -7.793 3.498 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.083 -8.091 2.694 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.121 -8.904 4.799 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.382 -7.592 5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.638 -8.285 6.706 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.469 -9.781 6.850 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.001 -9.514 7.687 1.00 0.00 H new ATOM 280 N ASP A 19 2.116 -5.259 5.235 1.00 0.00 N ATOM 281 CA ASP A 19 3.259 -5.205 6.209 1.00 0.00 C ATOM 282 C ASP A 19 4.244 -4.067 5.881 1.00 0.00 C ATOM 283 O ASP A 19 4.889 -3.522 6.760 1.00 0.00 O ATOM 284 CB ASP A 19 3.969 -6.552 6.040 1.00 0.00 C ATOM 285 CG ASP A 19 4.572 -6.989 7.367 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.454 -6.308 7.852 1.00 0.00 O ATOM 287 OD2 ASP A 19 4.151 -8.010 7.875 1.00 0.00 O ATOM 0 H ASP A 19 2.313 -5.761 4.369 1.00 0.00 H new ATOM 0 HA ASP A 19 2.902 -5.021 7.222 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.263 -7.303 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.751 -6.469 5.285 1.00 0.00 H new ATOM 292 N HIS A 20 4.404 -3.754 4.621 1.00 0.00 N ATOM 293 CA HIS A 20 5.397 -2.710 4.199 1.00 0.00 C ATOM 294 C HIS A 20 4.751 -1.346 3.907 1.00 0.00 C ATOM 295 O HIS A 20 5.443 -0.405 3.579 1.00 0.00 O ATOM 296 CB HIS A 20 5.993 -3.256 2.890 1.00 0.00 C ATOM 297 CG HIS A 20 6.664 -4.584 3.124 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.950 -5.761 3.307 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.985 -4.937 3.200 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.842 -6.754 3.481 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.097 -6.306 3.426 1.00 0.00 N ATOM 0 H HIS A 20 3.884 -4.181 3.854 1.00 0.00 H new ATOM 0 HA HIS A 20 6.123 -2.540 4.994 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.206 -3.367 2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.714 -2.544 2.488 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.934 -5.856 3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.816 -4.255 3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.574 -7.787 3.645 1.00 0.00 H new ATOM 309 N SER A 21 3.454 -1.222 3.957 1.00 0.00 N ATOM 310 CA SER A 21 2.836 0.089 3.613 1.00 0.00 C ATOM 311 C SER A 21 1.759 0.507 4.617 1.00 0.00 C ATOM 312 O SER A 21 0.846 -0.241 4.904 1.00 0.00 O ATOM 313 CB SER A 21 2.173 -0.153 2.257 1.00 0.00 C ATOM 314 OG SER A 21 3.135 -0.528 1.269 1.00 0.00 O ATOM 0 H SER A 21 2.802 -1.962 4.218 1.00 0.00 H new ATOM 0 HA SER A 21 3.584 0.882 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.421 -0.937 2.352 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.653 0.750 1.937 1.00 0.00 H new ATOM 0 HG SER A 21 3.774 -1.161 1.658 1.00 0.00 H new ATOM 320 N ARG A 22 1.818 1.712 5.102 1.00 0.00 N ATOM 321 CA ARG A 22 0.754 2.196 6.036 1.00 0.00 C ATOM 322 C ARG A 22 -0.246 3.030 5.220 1.00 0.00 C ATOM 323 O ARG A 22 -0.683 4.093 5.629 1.00 0.00 O ATOM 324 CB ARG A 22 1.479 3.066 7.074 1.00 0.00 C ATOM 325 CG ARG A 22 2.572 2.252 7.784 1.00 0.00 C ATOM 326 CD ARG A 22 1.944 1.051 8.505 1.00 0.00 C ATOM 327 NE ARG A 22 1.021 1.639 9.526 1.00 0.00 N ATOM 328 CZ ARG A 22 1.442 1.931 10.741 1.00 0.00 C ATOM 329 NH1 ARG A 22 2.702 1.763 11.071 1.00 0.00 N ATOM 330 NH2 ARG A 22 0.598 2.391 11.631 1.00 0.00 N ATOM 0 H ARG A 22 2.554 2.387 4.896 1.00 0.00 H new ATOM 0 HA ARG A 22 0.208 1.391 6.528 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.922 3.934 6.585 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.764 3.443 7.805 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.309 1.907 7.059 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.099 2.882 8.500 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.402 0.413 7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.708 0.432 8.976 1.00 0.00 H new ATOM 0 HE ARG A 22 0.048 1.817 9.277 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.365 1.404 10.385 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.017 1.992 12.014 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.383 2.523 11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.922 2.617 12.571 1.00 0.00 H new ATOM 344 N CYS A 23 -0.591 2.550 4.051 1.00 0.00 N ATOM 345 CA CYS A 23 -1.541 3.284 3.167 1.00 0.00 C ATOM 346 C CYS A 23 -2.565 2.296 2.598 1.00 0.00 C ATOM 347 O CYS A 23 -2.783 2.231 1.406 1.00 0.00 O ATOM 348 CB CYS A 23 -0.651 3.862 2.053 1.00 0.00 C ATOM 349 SG CYS A 23 -1.577 5.065 1.062 1.00 0.00 S ATOM 0 H CYS A 23 -0.249 1.668 3.669 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.102 4.064 3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.225 4.340 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.289 3.057 1.414 1.00 0.00 H new ATOM 354 N CYS A 24 -3.182 1.510 3.445 1.00 0.00 N ATOM 355 CA CYS A 24 -4.184 0.513 2.961 1.00 0.00 C ATOM 356 C CYS A 24 -4.961 -0.061 4.148 1.00 0.00 C ATOM 357 O CYS A 24 -4.390 -0.343 5.189 1.00 0.00 O ATOM 358 CB CYS A 24 -3.361 -0.575 2.272 1.00 0.00 C ATOM 359 SG CYS A 24 -3.895 -0.719 0.552 1.00 0.00 S ATOM 0 H CYS A 24 -3.034 1.517 4.454 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.917 0.951 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.300 -0.329 2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.490 -1.527 2.787 1.00 0.00 H new