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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0.961 K(o=0.96,f=-5.3!) USER MOD Single : A 10 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0966) USER MOD Single : A 20 HIS : no HE2:sc= 0.0105 K(o=0.011,f=-6.1!) USER MOD Single : A 21 SER OG : rot -96:sc= -2.78 USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.160 0.016 0.615 1.00 0.00 N ATOM 20 CA GLY A 2 5.777 0.463 0.982 1.00 0.00 C ATOM 21 C GLY A 2 5.244 1.571 0.039 1.00 0.00 C ATOM 22 O GLY A 2 4.062 1.601 -0.264 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.102 -0.392 0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.778 0.832 2.008 1.00 0.00 H new ATOM 26 N GLU A 3 6.085 2.484 -0.397 1.00 0.00 N ATOM 27 CA GLU A 3 5.644 3.610 -1.296 1.00 0.00 C ATOM 28 C GLU A 3 4.632 3.168 -2.368 1.00 0.00 C ATOM 29 O GLU A 3 3.711 3.889 -2.696 1.00 0.00 O ATOM 30 CB GLU A 3 6.941 4.090 -1.968 1.00 0.00 C ATOM 31 CG GLU A 3 7.608 2.915 -2.691 1.00 0.00 C ATOM 32 CD GLU A 3 9.120 3.087 -2.688 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.721 2.859 -1.655 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.650 3.434 -3.725 1.00 0.00 O ATOM 0 H GLU A 3 7.078 2.498 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 3 5.132 4.382 -0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.722 4.889 -2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.619 4.503 -1.221 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.340 1.978 -2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.243 2.855 -3.716 1.00 0.00 H new ATOM 41 N ARG A 4 4.813 2.010 -2.928 1.00 0.00 N ATOM 42 CA ARG A 4 3.884 1.534 -4.002 1.00 0.00 C ATOM 43 C ARG A 4 2.430 1.432 -3.511 1.00 0.00 C ATOM 44 O ARG A 4 1.508 1.501 -4.296 1.00 0.00 O ATOM 45 CB ARG A 4 4.385 0.143 -4.395 1.00 0.00 C ATOM 46 CG ARG A 4 5.871 0.177 -4.768 1.00 0.00 C ATOM 47 CD ARG A 4 6.145 1.283 -5.791 1.00 0.00 C ATOM 48 NE ARG A 4 6.892 0.604 -6.889 1.00 0.00 N ATOM 49 CZ ARG A 4 8.185 0.364 -6.795 1.00 0.00 C ATOM 50 NH1 ARG A 4 8.868 0.727 -5.729 1.00 0.00 N ATOM 51 NH2 ARG A 4 8.789 -0.258 -7.772 1.00 0.00 N ATOM 0 H ARG A 4 5.566 1.364 -2.692 1.00 0.00 H new ATOM 0 HA ARG A 4 3.881 2.237 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.230 -0.550 -3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.804 -0.232 -5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.472 0.344 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.171 -0.787 -5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.217 1.724 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.731 2.091 -5.354 1.00 0.00 H new ATOM 0 HE ARG A 4 6.392 0.319 -7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.397 1.202 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.868 0.533 -5.673 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.261 -0.551 -8.594 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.789 -0.450 -7.713 1.00 0.00 H new ATOM 65 N CYS A 5 2.213 1.239 -2.233 1.00 0.00 N ATOM 66 CA CYS A 5 0.809 1.094 -1.729 1.00 0.00 C ATOM 67 C CYS A 5 -0.013 2.370 -1.957 1.00 0.00 C ATOM 68 O CYS A 5 -0.857 2.408 -2.831 1.00 0.00 O ATOM 69 CB CYS A 5 0.938 0.784 -0.237 1.00 0.00 C ATOM 70 SG CYS A 5 -0.719 0.621 0.476 1.00 0.00 S ATOM 0 H CYS A 5 2.940 1.176 -1.521 1.00 0.00 H new ATOM 0 HA CYS A 5 0.280 0.304 -2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.503 -0.137 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.488 1.579 0.267 1.00 0.00 H new ATOM 75 N CYS A 6 0.210 3.406 -1.181 1.00 0.00 N ATOM 76 CA CYS A 6 -0.587 4.668 -1.362 1.00 0.00 C ATOM 77 C CYS A 6 -0.559 5.105 -2.830 1.00 0.00 C ATOM 78 O CYS A 6 -1.528 5.630 -3.348 1.00 0.00 O ATOM 79 CB CYS A 6 0.084 5.715 -0.466 1.00 0.00 C ATOM 80 SG CYS A 6 -1.116 6.383 0.728 1.00 0.00 S ATOM 0 H CYS A 6 0.904 3.435 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.634 4.531 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.924 5.266 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.488 6.522 -1.077 1.00 0.00 H new ATOM 85 N LYS A 7 0.539 4.877 -3.509 1.00 0.00 N ATOM 86 CA LYS A 7 0.629 5.266 -4.950 1.00 0.00 C ATOM 87 C LYS A 7 -0.403 4.501 -5.779 1.00 0.00 C ATOM 88 O LYS A 7 -0.963 5.021 -6.726 1.00 0.00 O ATOM 89 CB LYS A 7 2.033 4.850 -5.393 1.00 0.00 C ATOM 90 CG LYS A 7 3.031 5.978 -5.104 1.00 0.00 C ATOM 91 CD LYS A 7 2.912 7.076 -6.169 1.00 0.00 C ATOM 92 CE LYS A 7 3.330 6.530 -7.545 1.00 0.00 C ATOM 93 NZ LYS A 7 3.363 7.708 -8.459 1.00 0.00 N ATOM 0 H LYS A 7 1.377 4.438 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 7 0.441 6.331 -5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.335 3.943 -4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.033 4.617 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.841 6.397 -4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.046 5.581 -5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.886 7.442 -6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.542 7.924 -5.900 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.306 6.048 -7.494 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.622 5.780 -7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.641 7.400 -9.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.420 8.144 -8.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.051 8.403 -8.105 1.00 0.00 H new ATOM 107 N ASN A 8 -0.629 3.265 -5.444 1.00 0.00 N ATOM 108 CA ASN A 8 -1.594 2.432 -6.220 1.00 0.00 C ATOM 109 C ASN A 8 -2.980 2.400 -5.563 1.00 0.00 C ATOM 110 O ASN A 8 -3.971 2.137 -6.219 1.00 0.00 O ATOM 111 CB ASN A 8 -0.967 1.038 -6.235 1.00 0.00 C ATOM 112 CG ASN A 8 -0.237 0.824 -7.551 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.851 0.792 -8.604 1.00 0.00 O ATOM 114 ND2 ASN A 8 1.053 0.676 -7.541 1.00 0.00 N ATOM 0 H ASN A 8 -0.184 2.789 -4.659 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.758 2.832 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.274 0.931 -5.401 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.739 0.279 -6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.557 0.532 -8.416 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.563 0.703 -6.658 1.00 0.00 H new ATOM 121 N GLY A 9 -3.064 2.654 -4.288 1.00 0.00 N ATOM 122 CA GLY A 9 -4.394 2.635 -3.603 1.00 0.00 C ATOM 123 C GLY A 9 -4.970 1.220 -3.619 1.00 0.00 C ATOM 124 O GLY A 9 -4.422 0.310 -3.016 1.00 0.00 O ATOM 0 H GLY A 9 -2.270 2.875 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.288 2.982 -2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.079 3.321 -4.102 1.00 0.00 H new ATOM 128 N LYS A 10 -6.066 1.021 -4.311 1.00 0.00 N ATOM 129 CA LYS A 10 -6.679 -0.343 -4.380 1.00 0.00 C ATOM 130 C LYS A 10 -5.644 -1.353 -4.881 1.00 0.00 C ATOM 131 O LYS A 10 -5.641 -2.504 -4.485 1.00 0.00 O ATOM 132 CB LYS A 10 -7.837 -0.219 -5.381 1.00 0.00 C ATOM 133 CG LYS A 10 -9.132 0.116 -4.634 1.00 0.00 C ATOM 134 CD LYS A 10 -9.903 -1.179 -4.349 1.00 0.00 C ATOM 135 CE LYS A 10 -11.317 -0.845 -3.859 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.160 -0.357 -2.456 1.00 0.00 N ATOM 0 H LYS A 10 -6.563 1.744 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.025 -0.689 -3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.616 0.558 -6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.955 -1.152 -5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.904 0.630 -3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.744 0.793 -5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.955 -1.788 -5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.377 -1.768 -3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.779 -0.084 -4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.961 -1.723 -3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.801 -0.886 -1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.178 -0.501 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.392 0.656 -2.413 1.00 0.00 H new ATOM 150 N ARG A 11 -4.755 -0.919 -5.733 1.00 0.00 N ATOM 151 CA ARG A 11 -3.700 -1.837 -6.256 1.00 0.00 C ATOM 152 C ARG A 11 -2.608 -2.020 -5.203 1.00 0.00 C ATOM 153 O ARG A 11 -1.917 -3.024 -5.161 1.00 0.00 O ATOM 154 CB ARG A 11 -3.142 -1.136 -7.501 1.00 0.00 C ATOM 155 CG ARG A 11 -4.233 -1.040 -8.567 1.00 0.00 C ATOM 156 CD ARG A 11 -3.652 -1.425 -9.929 1.00 0.00 C ATOM 157 NE ARG A 11 -2.644 -0.362 -10.250 1.00 0.00 N ATOM 158 CZ ARG A 11 -2.275 -0.138 -11.493 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.735 -0.884 -12.471 1.00 0.00 N ATOM 160 NH2 ARG A 11 -1.434 0.835 -11.750 1.00 0.00 N ATOM 0 H ARG A 11 -4.713 0.035 -6.091 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.087 -2.828 -6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.785 -0.140 -7.241 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.287 -1.689 -7.890 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.062 -1.700 -8.314 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.632 -0.026 -8.604 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.186 -2.410 -9.893 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.431 -1.469 -10.690 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.240 0.194 -9.496 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.384 -1.645 -12.270 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.443 -0.703 -13.431 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.072 1.410 -10.990 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.142 1.016 -12.710 1.00 0.00 H new ATOM 174 N GLY A 12 -2.459 -1.053 -4.350 1.00 0.00 N ATOM 175 CA GLY A 12 -1.431 -1.132 -3.281 1.00 0.00 C ATOM 176 C GLY A 12 -1.904 -2.093 -2.185 1.00 0.00 C ATOM 177 O GLY A 12 -1.109 -2.761 -1.554 1.00 0.00 O ATOM 0 H GLY A 12 -3.014 -0.197 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.484 -1.476 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.253 -0.143 -2.860 1.00 0.00 H new ATOM 181 N CYS A 13 -3.193 -2.167 -1.946 1.00 0.00 N ATOM 182 CA CYS A 13 -3.704 -3.089 -0.881 1.00 0.00 C ATOM 183 C CYS A 13 -3.233 -4.520 -1.142 1.00 0.00 C ATOM 184 O CYS A 13 -3.419 -5.066 -2.215 1.00 0.00 O ATOM 185 CB CYS A 13 -5.230 -3.002 -0.943 1.00 0.00 C ATOM 186 SG CYS A 13 -5.837 -2.279 0.597 1.00 0.00 S ATOM 0 H CYS A 13 -3.909 -1.633 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.332 -2.807 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.539 -2.393 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.659 -3.994 -1.089 1.00 0.00 H new ATOM 191 N GLY A 14 -2.615 -5.124 -0.164 1.00 0.00 N ATOM 192 CA GLY A 14 -2.110 -6.517 -0.323 1.00 0.00 C ATOM 193 C GLY A 14 -1.021 -6.771 0.723 1.00 0.00 C ATOM 194 O GLY A 14 -0.595 -5.854 1.402 1.00 0.00 O ATOM 0 H GLY A 14 -2.437 -4.706 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.925 -7.230 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.710 -6.661 -1.327 1.00 0.00 H new ATOM 198 N ARG A 15 -0.575 -7.999 0.860 1.00 0.00 N ATOM 199 CA ARG A 15 0.486 -8.330 1.864 1.00 0.00 C ATOM 200 C ARG A 15 1.601 -7.278 1.837 1.00 0.00 C ATOM 201 O ARG A 15 1.972 -6.726 2.855 1.00 0.00 O ATOM 202 CB ARG A 15 1.019 -9.706 1.420 1.00 0.00 C ATOM 203 CG ARG A 15 2.359 -9.998 2.097 1.00 0.00 C ATOM 204 CD ARG A 15 2.178 -11.099 3.151 1.00 0.00 C ATOM 205 NE ARG A 15 2.898 -10.603 4.369 1.00 0.00 N ATOM 206 CZ ARG A 15 3.261 -11.434 5.323 1.00 0.00 C ATOM 207 NH1 ARG A 15 3.021 -12.721 5.214 1.00 0.00 N ATOM 208 NH2 ARG A 15 3.870 -10.970 6.389 1.00 0.00 N ATOM 0 H ARG A 15 -0.905 -8.794 0.312 1.00 0.00 H new ATOM 0 HA ARG A 15 0.104 -8.345 2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.298 -10.483 1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.139 -9.725 0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.092 -10.310 1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.745 -9.093 2.566 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.123 -11.272 3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.594 -12.046 2.806 1.00 0.00 H new ATOM 0 HE ARG A 15 3.109 -9.609 4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.550 -13.084 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.306 -13.358 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.059 -9.971 6.474 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.154 -11.608 7.132 1.00 0.00 H new ATOM 222 N TRP A 16 2.139 -7.009 0.676 1.00 0.00 N ATOM 223 CA TRP A 16 3.238 -6.007 0.558 1.00 0.00 C ATOM 224 C TRP A 16 2.864 -4.712 1.277 1.00 0.00 C ATOM 225 O TRP A 16 3.525 -4.308 2.208 1.00 0.00 O ATOM 226 CB TRP A 16 3.376 -5.769 -0.939 1.00 0.00 C ATOM 227 CG TRP A 16 4.664 -5.086 -1.215 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.839 -5.708 -1.435 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.924 -3.664 -1.309 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.805 -4.758 -1.666 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.292 -3.479 -1.606 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.112 -2.527 -1.172 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.835 -2.203 -1.767 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.654 -1.251 -1.331 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.011 -1.087 -1.633 1.00 0.00 C ATOM 0 H TRP A 16 1.861 -7.445 -0.203 1.00 0.00 H new ATOM 0 HA TRP A 16 4.167 -6.354 1.010 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.333 -6.718 -1.474 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.546 -5.162 -1.300 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.996 -6.777 -1.431 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.783 -4.973 -1.859 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.063 -2.640 -0.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.884 -2.082 -1.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.021 -0.383 -1.220 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.419 -0.096 -1.762 1.00 0.00 H new ATOM 246 N CYS A 17 1.807 -4.063 0.864 1.00 0.00 N ATOM 247 CA CYS A 17 1.408 -2.797 1.547 1.00 0.00 C ATOM 248 C CYS A 17 1.027 -3.091 2.998 1.00 0.00 C ATOM 249 O CYS A 17 1.390 -2.367 3.900 1.00 0.00 O ATOM 250 CB CYS A 17 0.205 -2.263 0.773 1.00 0.00 C ATOM 251 SG CYS A 17 -0.609 -0.959 1.730 1.00 0.00 S ATOM 0 H CYS A 17 1.208 -4.351 0.091 1.00 0.00 H new ATOM 0 HA CYS A 17 2.219 -2.069 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.526 -1.872 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.498 -3.072 0.571 1.00 0.00 H new ATOM 256 N ARG A 18 0.302 -4.145 3.232 1.00 0.00 N ATOM 257 CA ARG A 18 -0.094 -4.475 4.641 1.00 0.00 C ATOM 258 C ARG A 18 1.146 -4.557 5.547 1.00 0.00 C ATOM 259 O ARG A 18 1.112 -4.144 6.694 1.00 0.00 O ATOM 260 CB ARG A 18 -0.789 -5.839 4.568 1.00 0.00 C ATOM 261 CG ARG A 18 -2.100 -5.793 5.362 1.00 0.00 C ATOM 262 CD ARG A 18 -2.837 -7.130 5.221 1.00 0.00 C ATOM 263 NE ARG A 18 -3.589 -7.039 3.933 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.738 -6.394 3.867 1.00 0.00 C ATOM 265 NH1 ARG A 18 -5.243 -5.812 4.932 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.379 -6.339 2.729 1.00 0.00 N ATOM 0 H ARG A 18 -0.035 -4.793 2.520 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.746 -3.710 5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.991 -6.100 3.529 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.136 -6.613 4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.893 -5.590 6.413 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.728 -4.980 4.998 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.136 -7.965 5.208 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.514 -7.295 6.059 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.210 -7.481 3.095 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.746 -5.856 5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.132 -5.316 4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.990 -6.792 1.902 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.268 -5.843 2.668 1.00 0.00 H new ATOM 280 N ASP A 19 2.229 -5.094 5.043 1.00 0.00 N ATOM 281 CA ASP A 19 3.474 -5.220 5.871 1.00 0.00 C ATOM 282 C ASP A 19 4.443 -4.054 5.620 1.00 0.00 C ATOM 283 O ASP A 19 5.162 -3.639 6.510 1.00 0.00 O ATOM 284 CB ASP A 19 4.123 -6.530 5.410 1.00 0.00 C ATOM 285 CG ASP A 19 4.759 -7.239 6.600 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.613 -6.646 7.235 1.00 0.00 O ATOM 287 OD2 ASP A 19 4.392 -8.370 6.856 1.00 0.00 O ATOM 0 H ASP A 19 2.307 -5.452 4.091 1.00 0.00 H new ATOM 0 HA ASP A 19 3.239 -5.208 6.935 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.375 -7.174 4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.878 -6.325 4.651 1.00 0.00 H new ATOM 292 N HIS A 20 4.506 -3.557 4.410 1.00 0.00 N ATOM 293 CA HIS A 20 5.470 -2.453 4.082 1.00 0.00 C ATOM 294 C HIS A 20 4.794 -1.077 4.040 1.00 0.00 C ATOM 295 O HIS A 20 5.464 -0.063 3.947 1.00 0.00 O ATOM 296 CB HIS A 20 5.981 -2.775 2.668 1.00 0.00 C ATOM 297 CG HIS A 20 6.676 -4.114 2.638 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.980 -5.310 2.560 1.00 0.00 N ATOM 299 CD2 HIS A 20 8.000 -4.458 2.653 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.883 -6.305 2.531 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.130 -5.841 2.587 1.00 0.00 N ATOM 0 H HIS A 20 3.929 -3.868 3.628 1.00 0.00 H new ATOM 0 HA HIS A 20 6.251 -2.404 4.841 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.146 -2.779 1.967 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.669 -1.996 2.340 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.966 -5.416 2.530 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.822 -3.760 2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.628 -7.353 2.470 1.00 0.00 H new ATOM 309 N SER A 21 3.494 -1.021 4.044 1.00 0.00 N ATOM 310 CA SER A 21 2.812 0.297 3.930 1.00 0.00 C ATOM 311 C SER A 21 1.797 0.540 5.045 1.00 0.00 C ATOM 312 O SER A 21 1.390 -0.357 5.756 1.00 0.00 O ATOM 313 CB SER A 21 2.073 0.199 2.602 1.00 0.00 C ATOM 314 OG SER A 21 3.005 0.013 1.547 1.00 0.00 O ATOM 0 H SER A 21 2.875 -1.828 4.121 1.00 0.00 H new ATOM 0 HA SER A 21 3.528 1.116 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.368 -0.632 2.628 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.492 1.105 2.431 1.00 0.00 H new ATOM 0 HG SER A 21 3.209 0.878 1.134 1.00 0.00 H new ATOM 320 N ARG A 22 1.364 1.766 5.153 1.00 0.00 N ATOM 321 CA ARG A 22 0.332 2.149 6.154 1.00 0.00 C ATOM 322 C ARG A 22 -0.754 2.952 5.416 1.00 0.00 C ATOM 323 O ARG A 22 -1.219 3.974 5.885 1.00 0.00 O ATOM 324 CB ARG A 22 1.066 3.022 7.178 1.00 0.00 C ATOM 325 CG ARG A 22 1.995 2.145 8.028 1.00 0.00 C ATOM 326 CD ARG A 22 2.431 2.913 9.280 1.00 0.00 C ATOM 327 NE ARG A 22 1.181 3.118 10.080 1.00 0.00 N ATOM 328 CZ ARG A 22 1.135 4.023 11.039 1.00 0.00 C ATOM 329 NH1 ARG A 22 2.185 4.751 11.323 1.00 0.00 N ATOM 330 NH2 ARG A 22 0.034 4.201 11.718 1.00 0.00 N ATOM 0 H ARG A 22 1.693 2.538 4.573 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.143 1.301 6.647 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.643 3.793 6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.347 3.534 7.817 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.482 1.226 8.314 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.869 1.854 7.446 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.172 2.350 9.847 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.889 3.866 9.016 1.00 0.00 H new ATOM 0 HE ARG A 22 0.356 2.552 9.881 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.052 4.622 10.801 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.137 5.447 12.067 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.791 3.640 11.507 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.001 4.901 12.459 1.00 0.00 H new ATOM 344 N CYS A 23 -1.132 2.494 4.244 1.00 0.00 N ATOM 345 CA CYS A 23 -2.157 3.213 3.419 1.00 0.00 C ATOM 346 C CYS A 23 -3.257 2.239 2.964 1.00 0.00 C ATOM 347 O CYS A 23 -3.857 2.406 1.916 1.00 0.00 O ATOM 348 CB CYS A 23 -1.350 3.738 2.223 1.00 0.00 C ATOM 349 SG CYS A 23 -2.357 4.850 1.203 1.00 0.00 S ATOM 0 H CYS A 23 -0.768 1.641 3.819 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.667 4.009 3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.465 4.266 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.000 2.901 1.619 1.00 0.00 H new ATOM 354 N CYS A 24 -3.529 1.219 3.738 1.00 0.00 N ATOM 355 CA CYS A 24 -4.589 0.242 3.342 1.00 0.00 C ATOM 356 C CYS A 24 -5.046 -0.563 4.561 1.00 0.00 C ATOM 357 O CYS A 24 -4.558 -1.647 4.813 1.00 0.00 O ATOM 358 CB CYS A 24 -3.929 -0.665 2.299 1.00 0.00 C ATOM 359 SG CYS A 24 -4.838 -0.531 0.740 1.00 0.00 S ATOM 0 H CYS A 24 -3.065 1.021 4.624 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.476 0.732 2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.888 -0.376 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.927 -1.698 2.646 1.00 0.00 H new