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+ 178:sc= 0 (180deg=-0.0146) USER MOD Single : A 5 ASN : amide:sc= -0.225 K(o=-0.23,f=-2.8!) USER MOD Single : A 11 SER OG : rot -48:sc= 0.026 USER MOD Single : A 12 SER OG : rot -97:sc= 1.18 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.552 F(o=-2!,f=0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.594 2.672 8.799 1.00 0.00 N ATOM 2 CA ARG A 1 0.043 2.626 7.448 1.00 0.00 C ATOM 3 C ARG A 1 0.524 3.784 6.617 1.00 0.00 C ATOM 4 O ARG A 1 0.300 4.941 6.964 1.00 0.00 O ATOM 5 CB ARG A 1 -1.488 2.566 7.452 1.00 0.00 C ATOM 6 CG ARG A 1 -2.182 3.586 8.347 1.00 0.00 C ATOM 7 CD ARG A 1 -3.682 3.445 8.233 1.00 0.00 C ATOM 8 NE ARG A 1 -4.114 2.052 8.425 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.307 1.578 8.055 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.283 2.406 7.712 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.538 0.283 8.073 1.00 0.00 N ATOM 0 H1 ARG A 1 0.216 1.879 9.355 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.631 2.600 8.754 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.329 3.570 9.252 1.00 0.00 H new ATOM 0 HA ARG A 1 0.408 1.705 6.994 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.842 2.704 6.431 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.794 1.567 7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.873 3.442 9.382 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.882 4.594 8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.165 4.081 8.975 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.007 3.795 7.253 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.461 1.407 8.869 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.126 3.414 7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.191 2.036 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.805 -0.362 8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.450 -0.076 7.790 1.00 0.00 H new ATOM 27 N GLY A 2 1.218 3.490 5.541 1.00 0.00 N ATOM 28 CA GLY A 2 1.648 4.511 4.667 1.00 0.00 C ATOM 29 C GLY A 2 1.158 4.294 3.276 1.00 0.00 C ATOM 30 O GLY A 2 1.850 4.596 2.318 1.00 0.00 O ATOM 0 H GLY A 2 1.488 2.545 5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.292 5.475 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.737 4.553 4.666 1.00 0.00 H new ATOM 34 N CYS A 3 -0.031 3.802 3.170 1.00 0.00 N ATOM 35 CA CYS A 3 -0.638 3.512 1.881 1.00 0.00 C ATOM 36 C CYS A 3 -1.388 4.713 1.361 1.00 0.00 C ATOM 37 O CYS A 3 -2.109 4.640 0.373 1.00 0.00 O ATOM 38 CB CYS A 3 -1.540 2.306 1.986 1.00 0.00 C ATOM 39 SG CYS A 3 -0.664 0.860 2.610 1.00 0.00 S ATOM 0 H CYS A 3 -0.625 3.583 3.970 1.00 0.00 H new ATOM 0 HA CYS A 3 0.153 3.282 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.377 2.536 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.960 2.081 1.006 1.00 0.00 H new ATOM 44 N CYS A 4 -1.282 5.777 2.082 1.00 0.00 N ATOM 45 CA CYS A 4 -1.755 7.049 1.637 1.00 0.00 C ATOM 46 C CYS A 4 -0.558 7.989 1.593 1.00 0.00 C ATOM 47 O CYS A 4 -0.525 8.942 0.811 1.00 0.00 O ATOM 48 CB CYS A 4 -2.857 7.568 2.569 1.00 0.00 C ATOM 49 SG CYS A 4 -4.246 6.387 2.801 1.00 0.00 S ATOM 0 H CYS A 4 -0.859 5.791 3.010 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.200 6.976 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.420 7.797 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.249 8.502 2.168 1.00 0.00 H new ATOM 54 N ASN A 5 0.436 7.672 2.439 1.00 0.00 N ATOM 55 CA ASN A 5 1.702 8.391 2.556 1.00 0.00 C ATOM 56 C ASN A 5 2.549 7.712 3.636 1.00 0.00 C ATOM 57 O ASN A 5 2.147 7.695 4.809 1.00 0.00 O ATOM 58 CB ASN A 5 1.427 9.834 2.976 1.00 0.00 C ATOM 59 CG ASN A 5 2.647 10.752 2.963 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.782 10.337 3.176 1.00 0.00 O ATOM 61 ND2 ASN A 5 2.411 12.007 2.728 1.00 0.00 N ATOM 0 H ASN A 5 0.372 6.880 3.079 1.00 0.00 H new ATOM 0 HA ASN A 5 2.226 8.382 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.669 10.252 2.313 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.004 9.830 3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.180 12.677 2.717 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.457 12.323 2.554 1.00 0.00 H new ATOM 68 N GLY A 6 3.667 7.103 3.262 1.00 0.00 N ATOM 69 CA GLY A 6 4.545 6.529 4.275 1.00 0.00 C ATOM 70 C GLY A 6 5.228 5.232 3.868 1.00 0.00 C ATOM 71 O GLY A 6 6.429 5.055 4.101 1.00 0.00 O ATOM 0 H GLY A 6 3.981 6.995 2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.311 7.262 4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.964 6.349 5.179 1.00 0.00 H new ATOM 75 N ARG A 7 4.490 4.341 3.255 1.00 0.00 N ATOM 76 CA ARG A 7 5.016 3.046 2.884 1.00 0.00 C ATOM 77 C ARG A 7 5.680 3.175 1.530 1.00 0.00 C ATOM 78 O ARG A 7 5.200 3.923 0.678 1.00 0.00 O ATOM 79 CB ARG A 7 3.888 2.001 2.872 1.00 0.00 C ATOM 80 CG ARG A 7 4.273 0.558 2.503 1.00 0.00 C ATOM 81 CD ARG A 7 5.282 -0.073 3.465 1.00 0.00 C ATOM 82 NE ARG A 7 4.853 -0.063 4.872 1.00 0.00 N ATOM 83 CZ ARG A 7 5.360 -0.872 5.818 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.120 -1.899 5.470 1.00 0.00 N ATOM 85 NH2 ARG A 7 5.052 -0.687 7.096 1.00 0.00 N ATOM 0 H ARG A 7 3.514 4.489 2.999 1.00 0.00 H new ATOM 0 HA ARG A 7 5.756 2.708 3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.430 1.986 3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.123 2.337 2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.372 -0.055 2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.689 0.548 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.465 -1.103 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.230 0.458 3.381 1.00 0.00 H new ATOM 0 HE ARG A 7 4.126 0.598 5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.320 -2.075 4.485 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.506 -2.514 6.187 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.427 0.073 7.365 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.440 -1.305 7.809 1.00 0.00 H new ATOM 99 N GLY A 8 6.780 2.490 1.354 1.00 0.00 N ATOM 100 CA GLY A 8 7.554 2.593 0.138 1.00 0.00 C ATOM 101 C GLY A 8 6.928 1.903 -1.050 1.00 0.00 C ATOM 102 O GLY A 8 7.262 0.751 -1.361 1.00 0.00 O ATOM 0 H GLY A 8 7.166 1.847 2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.697 3.647 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.543 2.169 0.312 1.00 0.00 H new ATOM 106 N GLY A 9 6.032 2.584 -1.698 1.00 0.00 N ATOM 107 CA GLY A 9 5.427 2.074 -2.883 1.00 0.00 C ATOM 108 C GLY A 9 4.005 1.668 -2.674 1.00 0.00 C ATOM 109 O GLY A 9 3.658 1.091 -1.639 1.00 0.00 O ATOM 0 H GLY A 9 5.702 3.508 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.473 2.832 -3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.998 1.215 -3.237 1.00 0.00 H new ATOM 113 N CYS A 10 3.182 1.941 -3.656 1.00 0.00 N ATOM 114 CA CYS A 10 1.773 1.591 -3.598 1.00 0.00 C ATOM 115 C CYS A 10 1.572 0.108 -3.763 1.00 0.00 C ATOM 116 O CYS A 10 0.696 -0.487 -3.147 1.00 0.00 O ATOM 117 CB CYS A 10 0.973 2.316 -4.679 1.00 0.00 C ATOM 118 SG CYS A 10 0.826 4.118 -4.481 1.00 0.00 S ATOM 0 H CYS A 10 3.462 2.410 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 10 1.415 1.900 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.435 2.112 -5.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.030 1.890 -4.710 1.00 0.00 H new ATOM 123 N SER A 11 2.416 -0.492 -4.533 1.00 0.00 N ATOM 124 CA SER A 11 2.255 -1.864 -4.893 1.00 0.00 C ATOM 125 C SER A 11 3.134 -2.762 -4.009 1.00 0.00 C ATOM 126 O SER A 11 3.371 -3.940 -4.335 1.00 0.00 O ATOM 127 CB SER A 11 2.577 -2.041 -6.384 1.00 0.00 C ATOM 128 OG SER A 11 1.984 -3.222 -6.909 1.00 0.00 O ATOM 0 H SER A 11 3.241 -0.045 -4.933 1.00 0.00 H new ATOM 0 HA SER A 11 1.221 -2.166 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.219 -1.175 -6.940 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.657 -2.083 -6.521 1.00 0.00 H new ATOM 0 HG SER A 11 2.171 -3.976 -6.311 1.00 0.00 H new ATOM 134 N SER A 12 3.589 -2.223 -2.879 1.00 0.00 N ATOM 135 CA SER A 12 4.328 -2.973 -1.926 1.00 0.00 C ATOM 136 C SER A 12 3.363 -3.973 -1.299 1.00 0.00 C ATOM 137 O SER A 12 2.187 -3.681 -1.212 1.00 0.00 O ATOM 138 CB SER A 12 4.871 -2.006 -0.884 1.00 0.00 C ATOM 139 OG SER A 12 3.822 -1.217 -0.323 1.00 0.00 O ATOM 0 H SER A 12 3.443 -1.248 -2.619 1.00 0.00 H new ATOM 0 HA SER A 12 5.166 -3.507 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.375 -2.563 -0.094 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.617 -1.355 -1.340 1.00 0.00 H new ATOM 0 HG SER A 12 3.780 -0.353 -0.784 1.00 0.00 H new ATOM 145 N ARG A 13 3.842 -5.122 -0.862 1.00 0.00 N ATOM 146 CA ARG A 13 2.972 -6.199 -0.338 1.00 0.00 C ATOM 147 C ARG A 13 2.044 -5.724 0.786 1.00 0.00 C ATOM 148 O ARG A 13 0.930 -6.248 0.951 1.00 0.00 O ATOM 149 CB ARG A 13 3.801 -7.384 0.126 1.00 0.00 C ATOM 150 CG ARG A 13 4.667 -7.992 -0.963 1.00 0.00 C ATOM 151 CD ARG A 13 5.408 -9.206 -0.454 1.00 0.00 C ATOM 152 NE ARG A 13 4.482 -10.266 -0.051 1.00 0.00 N ATOM 153 CZ ARG A 13 4.519 -10.933 1.109 1.00 0.00 C ATOM 154 NH1 ARG A 13 5.393 -10.605 2.057 1.00 0.00 N ATOM 155 NH2 ARG A 13 3.650 -11.905 1.323 1.00 0.00 N ATOM 0 H ARG A 13 4.836 -5.351 -0.853 1.00 0.00 H new ATOM 0 HA ARG A 13 2.334 -6.510 -1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.440 -7.068 0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.133 -8.152 0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.045 -8.272 -1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.381 -7.250 -1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.075 -9.579 -1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.032 -8.924 0.394 1.00 0.00 H new ATOM 0 HE ARG A 13 3.746 -10.518 -0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.046 -9.836 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.410 -11.122 2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.961 -12.140 0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.668 -12.421 2.203 1.00 0.00 H new ATOM 169 N TRP A 14 2.492 -4.730 1.527 1.00 0.00 N ATOM 170 CA TRP A 14 1.717 -4.145 2.602 1.00 0.00 C ATOM 171 C TRP A 14 0.543 -3.396 2.003 1.00 0.00 C ATOM 172 O TRP A 14 -0.597 -3.781 2.178 1.00 0.00 O ATOM 173 CB TRP A 14 2.609 -3.192 3.416 1.00 0.00 C ATOM 174 CG TRP A 14 2.211 -3.016 4.849 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.821 -3.588 5.916 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.137 -2.229 5.383 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.193 -3.219 7.078 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.159 -2.392 6.781 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.161 -1.411 4.826 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.244 -1.768 7.618 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.749 -0.793 5.663 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.698 -0.978 7.042 1.00 0.00 C ATOM 0 H TRP A 14 3.410 -4.303 1.399 1.00 0.00 H new ATOM 0 HA TRP A 14 1.344 -4.923 3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.634 -3.562 3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.607 -2.215 2.932 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.679 -4.241 5.859 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.460 -3.518 8.016 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.114 -1.261 3.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.280 -1.906 8.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.512 -0.156 5.240 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.425 -0.482 7.668 1.00 0.00 H new ATOM 193 N CYS A 15 0.844 -2.398 1.228 1.00 0.00 N ATOM 194 CA CYS A 15 -0.139 -1.544 0.626 1.00 0.00 C ATOM 195 C CYS A 15 -0.929 -2.211 -0.461 1.00 0.00 C ATOM 196 O CYS A 15 -1.975 -1.756 -0.818 1.00 0.00 O ATOM 197 CB CYS A 15 0.526 -0.316 0.123 1.00 0.00 C ATOM 198 SG CYS A 15 1.007 0.798 1.457 1.00 0.00 S ATOM 0 H CYS A 15 1.804 -2.148 0.990 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.866 -1.289 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.410 -0.594 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.146 0.206 -0.558 1.00 0.00 H new ATOM 203 N ARG A 16 -0.411 -3.261 -0.993 1.00 0.00 N ATOM 204 CA ARG A 16 -1.116 -4.043 -1.978 1.00 0.00 C ATOM 205 C ARG A 16 -2.317 -4.700 -1.310 1.00 0.00 C ATOM 206 O ARG A 16 -3.424 -4.742 -1.857 1.00 0.00 O ATOM 207 CB ARG A 16 -0.184 -5.113 -2.522 1.00 0.00 C ATOM 208 CG ARG A 16 -0.696 -5.874 -3.719 1.00 0.00 C ATOM 209 CD ARG A 16 0.275 -6.975 -4.089 1.00 0.00 C ATOM 210 NE ARG A 16 1.643 -6.471 -4.297 1.00 0.00 N ATOM 211 CZ ARG A 16 2.748 -7.226 -4.258 1.00 0.00 C ATOM 212 NH1 ARG A 16 2.659 -8.529 -4.044 1.00 0.00 N ATOM 213 NH2 ARG A 16 3.932 -6.661 -4.426 1.00 0.00 N ATOM 0 H ARG A 16 0.518 -3.614 -0.764 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.452 -3.407 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.762 -4.643 -2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.028 -5.825 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.674 -6.300 -3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.827 -5.196 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.284 -7.728 -3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.069 -7.469 -4.998 1.00 0.00 H new ATOM 0 HE ARG A 16 1.757 -5.475 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.746 -8.962 -3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.504 -9.100 -4.015 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.999 -5.656 -4.584 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.778 -7.231 -4.397 1.00 0.00 H new ATOM 227 N ASP A 17 -2.099 -5.180 -0.106 1.00 0.00 N ATOM 228 CA ASP A 17 -3.143 -5.878 0.620 1.00 0.00 C ATOM 229 C ASP A 17 -3.978 -4.896 1.424 1.00 0.00 C ATOM 230 O ASP A 17 -5.201 -4.941 1.408 1.00 0.00 O ATOM 231 CB ASP A 17 -2.536 -6.904 1.583 1.00 0.00 C ATOM 232 CG ASP A 17 -3.560 -7.930 2.049 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.782 -8.916 1.323 1.00 0.00 O ATOM 234 OD2 ASP A 17 -4.158 -7.779 3.139 1.00 0.00 O ATOM 0 H ASP A 17 -1.212 -5.102 0.392 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.772 -6.387 -0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.709 -7.416 1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.122 -6.387 2.449 1.00 0.00 H new ATOM 239 N HIS A 18 -3.300 -3.970 2.060 1.00 0.00 N ATOM 240 CA HIS A 18 -3.901 -3.058 3.027 1.00 0.00 C ATOM 241 C HIS A 18 -4.053 -1.652 2.431 1.00 0.00 C ATOM 242 O HIS A 18 -3.944 -0.646 3.151 1.00 0.00 O ATOM 243 CB HIS A 18 -2.996 -2.963 4.279 1.00 0.00 C ATOM 244 CG HIS A 18 -2.491 -4.275 4.851 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.284 -4.578 5.381 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.213 -5.432 4.903 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.265 -5.915 5.762 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.459 -6.384 5.452 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.300 -3.820 1.924 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.885 -3.444 3.293 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.133 -2.345 4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.548 -2.440 5.060 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.507 -3.926 5.485 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.228 -5.556 4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.447 -6.455 6.215 1.00 0.00 H new ATOM 256 N ALA A 19 -4.325 -1.583 1.143 1.00 0.00 N ATOM 257 CA ALA A 19 -4.475 -0.306 0.426 1.00 0.00 C ATOM 258 C ALA A 19 -5.617 0.549 0.951 1.00 0.00 C ATOM 259 O ALA A 19 -6.776 0.328 0.606 1.00 0.00 O ATOM 260 CB ALA A 19 -4.680 -0.529 -1.063 1.00 0.00 C ATOM 0 H ALA A 19 -4.451 -2.405 0.552 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.543 0.231 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.787 0.433 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.820 -1.058 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.580 -1.123 -1.221 1.00 0.00 H new ATOM 266 N ARG A 20 -5.302 1.497 1.808 1.00 0.00 N ATOM 267 CA ARG A 20 -6.303 2.434 2.270 1.00 0.00 C ATOM 268 C ARG A 20 -6.543 3.487 1.187 1.00 0.00 C ATOM 269 O ARG A 20 -7.659 3.928 0.982 1.00 0.00 O ATOM 270 CB ARG A 20 -5.890 3.094 3.603 1.00 0.00 C ATOM 271 CG ARG A 20 -6.950 4.035 4.195 1.00 0.00 C ATOM 272 CD ARG A 20 -8.254 3.297 4.495 1.00 0.00 C ATOM 273 NE ARG A 20 -9.307 4.188 5.005 1.00 0.00 N ATOM 274 CZ ARG A 20 -10.579 3.811 5.254 1.00 0.00 C ATOM 275 NH1 ARG A 20 -10.947 2.553 5.067 1.00 0.00 N ATOM 276 NH2 ARG A 20 -11.471 4.694 5.704 1.00 0.00 N ATOM 0 H ARG A 20 -4.369 1.639 2.196 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.230 1.893 2.459 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.668 2.312 4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.969 3.655 3.447 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.567 4.485 5.111 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.145 4.849 3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.607 2.807 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.062 2.512 5.227 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.058 5.161 5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.269 1.867 4.734 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.908 2.269 5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.194 5.663 5.863 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.430 4.401 5.890 1.00 0.00 H new ATOM 290 N CYS A 21 -5.490 3.854 0.480 1.00 0.00 N ATOM 291 CA CYS A 21 -5.599 4.838 -0.590 1.00 0.00 C ATOM 292 C CYS A 21 -4.918 4.304 -1.850 1.00 0.00 C ATOM 293 O CYS A 21 -5.576 3.964 -2.836 1.00 0.00 O ATOM 294 CB CYS A 21 -4.963 6.176 -0.167 1.00 0.00 C ATOM 295 SG CYS A 21 -5.619 6.885 1.384 1.00 0.00 S ATOM 0 H CYS A 21 -4.549 3.488 0.624 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.654 5.014 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.888 6.032 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.107 6.900 -0.969 1.00 0.00 H new ATOM 300 N CYS A 22 -3.614 4.186 -1.792 1.00 0.00 N ATOM 301 CA CYS A 22 -2.820 3.697 -2.889 1.00 0.00 C ATOM 302 C CYS A 22 -1.904 2.586 -2.354 1.00 0.00 C ATOM 303 O CYS A 22 -2.243 1.410 -2.418 1.00 0.00 O ATOM 304 CB CYS A 22 -2.011 4.865 -3.520 1.00 0.00 C ATOM 305 SG CYS A 22 -1.094 4.463 -5.058 1.00 0.00 S ATOM 0 H CYS A 22 -3.067 4.432 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.452 3.286 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.698 5.684 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.299 5.230 -2.780 1.00 0.00 H new HETATM 310 N NH2 A 23 -0.775 2.951 -1.773 1.00 0.00 N TER 313 NH2 A 23