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+ -175:sc= 1.23 (180deg=1.13) USER MOD Single : A 8 ASN : amide:sc= 0.309 K(o=0.31,f=-6.6!) USER MOD Single : A 10 LYS NZ :NH3+ 144:sc= -0.0832 (180deg=-0.755) USER MOD Single : A 20 HIS : no HE2:sc= -0.425 K(o=-0.42,f=-7.8!) USER MOD Single : A 21 SER OG : rot -120:sc= -0.33 USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 6.987 0.108 0.259 1.00 0.00 N ATOM 20 CA GLY A 2 5.563 0.265 0.700 1.00 0.00 C ATOM 21 C GLY A 2 4.874 1.382 -0.097 1.00 0.00 C ATOM 22 O GLY A 2 3.740 1.230 -0.503 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.027 -0.674 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.529 0.496 1.765 1.00 0.00 H new ATOM 26 N GLU A 3 5.540 2.497 -0.304 1.00 0.00 N ATOM 27 CA GLU A 3 4.944 3.648 -1.064 1.00 0.00 C ATOM 28 C GLU A 3 4.060 3.182 -2.227 1.00 0.00 C ATOM 29 O GLU A 3 3.026 3.766 -2.500 1.00 0.00 O ATOM 30 CB GLU A 3 6.153 4.421 -1.595 1.00 0.00 C ATOM 31 CG GLU A 3 7.105 3.462 -2.326 1.00 0.00 C ATOM 32 CD GLU A 3 8.392 4.192 -2.668 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.383 4.957 -3.620 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.372 3.978 -1.977 1.00 0.00 O ATOM 0 H GLU A 3 6.490 2.661 0.028 1.00 0.00 H new ATOM 0 HA GLU A 3 4.295 4.248 -0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.823 5.208 -2.273 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.675 4.908 -0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.320 2.597 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.634 3.087 -3.235 1.00 0.00 H new ATOM 41 N ARG A 4 4.455 2.138 -2.912 1.00 0.00 N ATOM 42 CA ARG A 4 3.643 1.623 -4.053 1.00 0.00 C ATOM 43 C ARG A 4 2.185 1.457 -3.608 1.00 0.00 C ATOM 44 O ARG A 4 1.268 1.569 -4.398 1.00 0.00 O ATOM 45 CB ARG A 4 4.312 0.285 -4.419 1.00 0.00 C ATOM 46 CG ARG A 4 3.278 -0.830 -4.587 1.00 0.00 C ATOM 47 CD ARG A 4 2.829 -0.887 -6.051 1.00 0.00 C ATOM 48 NE ARG A 4 1.590 -1.730 -6.074 1.00 0.00 N ATOM 49 CZ ARG A 4 1.662 -3.041 -6.191 1.00 0.00 C ATOM 50 NH1 ARG A 4 2.829 -3.646 -6.226 1.00 0.00 N ATOM 51 NH2 ARG A 4 0.561 -3.747 -6.257 1.00 0.00 N ATOM 0 H ARG A 4 5.312 1.617 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 4 3.614 2.290 -4.915 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.878 0.401 -5.343 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.024 0.008 -3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.706 -1.787 -4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.421 -0.648 -3.939 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.627 0.113 -6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.607 -1.320 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 4 0.677 -1.282 -5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.688 -3.100 -6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.875 -4.661 -6.317 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.346 -3.282 -6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.611 -4.762 -6.348 1.00 0.00 H new ATOM 65 N CYS A 5 1.968 1.216 -2.339 1.00 0.00 N ATOM 66 CA CYS A 5 0.582 1.072 -1.822 1.00 0.00 C ATOM 67 C CYS A 5 -0.184 2.383 -2.037 1.00 0.00 C ATOM 68 O CYS A 5 -1.156 2.424 -2.758 1.00 0.00 O ATOM 69 CB CYS A 5 0.734 0.774 -0.330 1.00 0.00 C ATOM 70 SG CYS A 5 -0.827 0.109 0.299 1.00 0.00 S ATOM 0 H CYS A 5 2.701 1.113 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 5 0.027 0.283 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.540 0.058 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.001 1.682 0.210 1.00 0.00 H new ATOM 75 N CYS A 6 0.262 3.463 -1.439 1.00 0.00 N ATOM 76 CA CYS A 6 -0.437 4.776 -1.637 1.00 0.00 C ATOM 77 C CYS A 6 -0.351 5.171 -3.115 1.00 0.00 C ATOM 78 O CYS A 6 -1.298 5.672 -3.687 1.00 0.00 O ATOM 79 CB CYS A 6 0.310 5.789 -0.759 1.00 0.00 C ATOM 80 SG CYS A 6 -0.822 6.495 0.473 1.00 0.00 S ATOM 0 H CYS A 6 1.076 3.493 -0.825 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.491 4.731 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.147 5.302 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.727 6.583 -1.379 1.00 0.00 H new ATOM 85 N LYS A 7 0.781 4.928 -3.738 1.00 0.00 N ATOM 86 CA LYS A 7 0.944 5.264 -5.188 1.00 0.00 C ATOM 87 C LYS A 7 -0.146 4.594 -6.030 1.00 0.00 C ATOM 88 O LYS A 7 -0.455 5.036 -7.120 1.00 0.00 O ATOM 89 CB LYS A 7 2.310 4.693 -5.588 1.00 0.00 C ATOM 90 CG LYS A 7 3.385 5.783 -5.492 1.00 0.00 C ATOM 91 CD LYS A 7 4.614 5.234 -4.774 1.00 0.00 C ATOM 92 CE LYS A 7 5.480 4.435 -5.757 1.00 0.00 C ATOM 93 NZ LYS A 7 6.755 5.209 -5.885 1.00 0.00 N ATOM 0 H LYS A 7 1.602 4.509 -3.300 1.00 0.00 H new ATOM 0 HA LYS A 7 0.871 6.339 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.569 3.858 -4.937 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.266 4.303 -6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.658 6.126 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.994 6.646 -4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.193 6.053 -4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.307 4.596 -3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.668 3.428 -5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.985 4.332 -6.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.359 4.766 -6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.541 6.187 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.252 5.213 -4.971 1.00 0.00 H new ATOM 107 N ASN A 8 -0.697 3.509 -5.557 1.00 0.00 N ATOM 108 CA ASN A 8 -1.733 2.783 -6.352 1.00 0.00 C ATOM 109 C ASN A 8 -3.053 2.626 -5.588 1.00 0.00 C ATOM 110 O ASN A 8 -4.023 2.130 -6.132 1.00 0.00 O ATOM 111 CB ASN A 8 -1.105 1.418 -6.609 1.00 0.00 C ATOM 112 CG ASN A 8 -0.517 1.388 -8.008 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.226 1.508 -8.987 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.760 1.245 -8.143 1.00 0.00 N ATOM 0 H ASN A 8 -0.475 3.092 -4.653 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.991 3.324 -7.262 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.327 1.219 -5.872 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.855 0.634 -6.501 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.176 1.233 -9.074 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.352 1.145 -7.318 1.00 0.00 H new ATOM 121 N GLY A 9 -3.105 3.026 -4.343 1.00 0.00 N ATOM 122 CA GLY A 9 -4.367 2.884 -3.559 1.00 0.00 C ATOM 123 C GLY A 9 -4.803 1.415 -3.552 1.00 0.00 C ATOM 124 O GLY A 9 -4.058 0.535 -3.148 1.00 0.00 O ATOM 0 H GLY A 9 -2.326 3.445 -3.836 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.214 3.234 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.150 3.505 -3.995 1.00 0.00 H new ATOM 128 N LYS A 10 -6.001 1.142 -4.006 1.00 0.00 N ATOM 129 CA LYS A 10 -6.493 -0.272 -4.034 1.00 0.00 C ATOM 130 C LYS A 10 -5.525 -1.166 -4.828 1.00 0.00 C ATOM 131 O LYS A 10 -5.426 -2.352 -4.576 1.00 0.00 O ATOM 132 CB LYS A 10 -7.876 -0.223 -4.705 1.00 0.00 C ATOM 133 CG LYS A 10 -7.804 0.486 -6.069 1.00 0.00 C ATOM 134 CD LYS A 10 -8.114 -0.513 -7.191 1.00 0.00 C ATOM 135 CE LYS A 10 -9.472 -0.184 -7.826 1.00 0.00 C ATOM 136 NZ LYS A 10 -9.300 1.136 -8.502 1.00 0.00 N ATOM 0 H LYS A 10 -6.660 1.836 -4.359 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.556 -0.696 -3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.256 -1.236 -4.838 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.580 0.299 -4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.515 1.312 -6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.812 0.914 -6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.331 -0.477 -7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.126 -1.528 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.765 -0.953 -8.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.255 -0.136 -7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.855 1.151 -9.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.630 1.894 -7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.295 1.284 -8.724 1.00 0.00 H new ATOM 150 N ARG A 11 -4.799 -0.602 -5.768 1.00 0.00 N ATOM 151 CA ARG A 11 -3.819 -1.411 -6.567 1.00 0.00 C ATOM 152 C ARG A 11 -2.569 -1.707 -5.732 1.00 0.00 C ATOM 153 O ARG A 11 -1.721 -2.494 -6.117 1.00 0.00 O ATOM 154 CB ARG A 11 -3.456 -0.534 -7.765 1.00 0.00 C ATOM 155 CG ARG A 11 -4.681 -0.345 -8.649 1.00 0.00 C ATOM 156 CD ARG A 11 -4.631 1.047 -9.267 1.00 0.00 C ATOM 157 NE ARG A 11 -3.444 1.038 -10.173 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.555 0.671 -11.432 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.702 0.236 -11.903 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.508 0.734 -12.219 1.00 0.00 N ATOM 0 H ARG A 11 -4.843 0.386 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.237 -2.370 -6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.089 0.434 -7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.651 -0.996 -8.336 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.703 -1.104 -9.431 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.592 -0.465 -8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.545 1.264 -9.820 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.533 1.814 -8.499 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.533 1.321 -9.811 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.516 0.180 -11.291 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.778 -0.046 -12.880 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.615 1.066 -11.854 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.587 0.451 -13.196 1.00 0.00 H new ATOM 174 N GLY A 12 -2.443 -1.070 -4.604 1.00 0.00 N ATOM 175 CA GLY A 12 -1.252 -1.291 -3.735 1.00 0.00 C ATOM 176 C GLY A 12 -1.612 -2.191 -2.543 1.00 0.00 C ATOM 177 O GLY A 12 -0.759 -2.876 -2.007 1.00 0.00 O ATOM 0 H GLY A 12 -3.120 -0.399 -4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.452 -1.750 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.876 -0.334 -3.374 1.00 0.00 H new ATOM 181 N CYS A 13 -2.857 -2.193 -2.119 1.00 0.00 N ATOM 182 CA CYS A 13 -3.272 -3.051 -0.959 1.00 0.00 C ATOM 183 C CYS A 13 -2.819 -4.503 -1.171 1.00 0.00 C ATOM 184 O CYS A 13 -2.756 -4.991 -2.285 1.00 0.00 O ATOM 185 CB CYS A 13 -4.804 -2.971 -0.926 1.00 0.00 C ATOM 186 SG CYS A 13 -5.344 -1.782 0.332 1.00 0.00 S ATOM 0 H CYS A 13 -3.606 -1.635 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.823 -2.713 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.181 -2.672 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.222 -3.954 -0.710 1.00 0.00 H new ATOM 191 N GLY A 14 -2.492 -5.182 -0.107 1.00 0.00 N ATOM 192 CA GLY A 14 -2.030 -6.597 -0.214 1.00 0.00 C ATOM 193 C GLY A 14 -1.050 -6.884 0.923 1.00 0.00 C ATOM 194 O GLY A 14 -0.586 -5.971 1.588 1.00 0.00 O ATOM 0 H GLY A 14 -2.525 -4.814 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.880 -7.277 -0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.549 -6.765 -1.178 1.00 0.00 H new ATOM 198 N ARG A 15 -0.734 -8.137 1.156 1.00 0.00 N ATOM 199 CA ARG A 15 0.225 -8.486 2.262 1.00 0.00 C ATOM 200 C ARG A 15 1.463 -7.588 2.184 1.00 0.00 C ATOM 201 O ARG A 15 1.950 -7.101 3.187 1.00 0.00 O ATOM 202 CB ARG A 15 0.604 -9.965 2.062 1.00 0.00 C ATOM 203 CG ARG A 15 0.914 -10.263 0.585 1.00 0.00 C ATOM 204 CD ARG A 15 2.308 -10.881 0.468 1.00 0.00 C ATOM 205 NE ARG A 15 2.175 -12.239 1.078 1.00 0.00 N ATOM 206 CZ ARG A 15 3.093 -12.715 1.899 1.00 0.00 C ATOM 207 NH1 ARG A 15 4.169 -12.021 2.189 1.00 0.00 N ATOM 208 NH2 ARG A 15 2.934 -13.900 2.424 1.00 0.00 N ATOM 0 H ARG A 15 -1.096 -8.933 0.631 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.223 -8.334 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.472 -10.207 2.675 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.213 -10.602 2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.168 -10.944 0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.862 -9.345 -0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.627 -10.944 -0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.052 -10.282 0.994 1.00 0.00 H new ATOM 0 HE ARG A 15 1.359 -12.809 0.856 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.307 -11.098 1.778 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.867 -12.405 2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.105 -14.451 2.199 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.638 -14.275 3.059 1.00 0.00 H new ATOM 222 N TRP A 16 1.947 -7.339 0.993 1.00 0.00 N ATOM 223 CA TRP A 16 3.126 -6.437 0.824 1.00 0.00 C ATOM 224 C TRP A 16 2.824 -5.108 1.503 1.00 0.00 C ATOM 225 O TRP A 16 3.493 -4.719 2.434 1.00 0.00 O ATOM 226 CB TRP A 16 3.256 -6.255 -0.680 1.00 0.00 C ATOM 227 CG TRP A 16 4.497 -5.502 -0.993 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.713 -6.064 -1.133 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.675 -4.073 -1.213 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.620 -5.088 -1.451 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.037 -3.841 -1.512 1.00 0.00 C ATOM 232 CE3 TRP A 16 3.802 -2.967 -1.188 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.512 -2.562 -1.789 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.282 -1.680 -1.462 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.632 -1.479 -1.764 1.00 0.00 C ATOM 0 H TRP A 16 1.573 -7.724 0.126 1.00 0.00 H new ATOM 0 HA TRP A 16 4.043 -6.832 1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.276 -7.227 -1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.389 -5.720 -1.067 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.937 -7.114 -1.014 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.610 -5.264 -1.622 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.757 -3.113 -0.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.555 -2.409 -2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.605 -0.838 -1.440 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.994 -0.484 -1.978 1.00 0.00 H new ATOM 246 N CYS A 17 1.803 -4.421 1.071 1.00 0.00 N ATOM 247 CA CYS A 17 1.465 -3.136 1.739 1.00 0.00 C ATOM 248 C CYS A 17 1.197 -3.412 3.217 1.00 0.00 C ATOM 249 O CYS A 17 1.686 -2.717 4.074 1.00 0.00 O ATOM 250 CB CYS A 17 0.205 -2.620 1.053 1.00 0.00 C ATOM 251 SG CYS A 17 -0.301 -1.076 1.842 1.00 0.00 S ATOM 0 H CYS A 17 1.197 -4.689 0.296 1.00 0.00 H new ATOM 0 HA CYS A 17 2.269 -2.403 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.394 -2.457 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.593 -3.359 1.125 1.00 0.00 H new ATOM 256 N ARG A 18 0.439 -4.437 3.513 1.00 0.00 N ATOM 257 CA ARG A 18 0.146 -4.782 4.943 1.00 0.00 C ATOM 258 C ARG A 18 1.422 -4.695 5.791 1.00 0.00 C ATOM 259 O ARG A 18 1.425 -4.122 6.866 1.00 0.00 O ATOM 260 CB ARG A 18 -0.362 -6.225 4.899 1.00 0.00 C ATOM 261 CG ARG A 18 -1.254 -6.513 6.110 1.00 0.00 C ATOM 262 CD ARG A 18 -2.196 -7.680 5.774 1.00 0.00 C ATOM 263 NE ARG A 18 -3.322 -7.061 5.012 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.291 -7.804 4.514 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.244 -9.114 4.609 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.297 -7.228 3.906 1.00 0.00 N ATOM 0 H ARG A 18 0.007 -5.054 2.825 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.577 -4.099 5.390 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.922 -6.393 3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.482 -6.914 4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.642 -6.761 6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.832 -5.626 6.371 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.687 -8.439 5.180 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.555 -8.171 6.679 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.342 -6.050 4.875 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.454 -9.564 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.998 -9.681 4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.327 -6.212 3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.051 -7.795 3.518 1.00 0.00 H new ATOM 280 N ASP A 19 2.495 -5.269 5.317 1.00 0.00 N ATOM 281 CA ASP A 19 3.765 -5.236 6.101 1.00 0.00 C ATOM 282 C ASP A 19 4.685 -4.083 5.675 1.00 0.00 C ATOM 283 O ASP A 19 5.560 -3.678 6.418 1.00 0.00 O ATOM 284 CB ASP A 19 4.460 -6.558 5.787 1.00 0.00 C ATOM 285 CG ASP A 19 5.328 -6.948 6.975 1.00 0.00 C ATOM 286 OD1 ASP A 19 4.781 -7.415 7.955 1.00 0.00 O ATOM 287 OD2 ASP A 19 6.528 -6.774 6.890 1.00 0.00 O ATOM 0 H ASP A 19 2.548 -5.758 4.424 1.00 0.00 H new ATOM 0 HA ASP A 19 3.551 -5.092 7.160 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.722 -7.335 5.587 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.070 -6.460 4.889 1.00 0.00 H new ATOM 292 N HIS A 20 4.535 -3.590 4.477 1.00 0.00 N ATOM 293 CA HIS A 20 5.444 -2.505 3.994 1.00 0.00 C ATOM 294 C HIS A 20 4.765 -1.130 3.993 1.00 0.00 C ATOM 295 O HIS A 20 5.412 -0.127 3.747 1.00 0.00 O ATOM 296 CB HIS A 20 5.794 -2.903 2.552 1.00 0.00 C ATOM 297 CG HIS A 20 6.520 -4.225 2.533 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.871 -5.429 2.746 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.833 -4.547 2.318 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.788 -6.406 2.655 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.001 -5.923 2.396 1.00 0.00 N ATOM 0 H HIS A 20 3.824 -3.889 3.810 1.00 0.00 H new ATOM 0 HA HIS A 20 6.313 -2.412 4.645 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.884 -2.972 1.956 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.416 -2.133 2.096 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.877 -5.552 2.937 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.621 -3.836 2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.568 -7.456 2.777 1.00 0.00 H new ATOM 309 N SER A 21 3.480 -1.048 4.222 1.00 0.00 N ATOM 310 CA SER A 21 2.818 0.293 4.183 1.00 0.00 C ATOM 311 C SER A 21 1.564 0.360 5.064 1.00 0.00 C ATOM 312 O SER A 21 0.855 -0.611 5.258 1.00 0.00 O ATOM 313 CB SER A 21 2.427 0.472 2.711 1.00 0.00 C ATOM 314 OG SER A 21 3.052 1.641 2.182 1.00 0.00 O ATOM 0 H SER A 21 2.868 -1.836 4.431 1.00 0.00 H new ATOM 0 HA SER A 21 3.482 1.069 4.562 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.728 -0.404 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.344 0.555 2.621 1.00 0.00 H new ATOM 0 HG SER A 21 2.365 2.267 1.871 1.00 0.00 H new ATOM 320 N ARG A 22 1.262 1.530 5.557 1.00 0.00 N ATOM 321 CA ARG A 22 0.031 1.718 6.378 1.00 0.00 C ATOM 322 C ARG A 22 -1.078 2.320 5.494 1.00 0.00 C ATOM 323 O ARG A 22 -2.228 2.389 5.884 1.00 0.00 O ATOM 324 CB ARG A 22 0.418 2.697 7.494 1.00 0.00 C ATOM 325 CG ARG A 22 1.636 2.164 8.261 1.00 0.00 C ATOM 326 CD ARG A 22 2.812 3.136 8.102 1.00 0.00 C ATOM 327 NE ARG A 22 2.338 4.438 8.677 1.00 0.00 N ATOM 328 CZ ARG A 22 2.705 4.832 9.881 1.00 0.00 C ATOM 329 NH1 ARG A 22 3.472 4.070 10.628 1.00 0.00 N ATOM 330 NH2 ARG A 22 2.309 5.998 10.326 1.00 0.00 N ATOM 0 H ARG A 22 1.821 2.373 5.425 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.341 0.780 6.790 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.645 3.675 7.069 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.421 2.833 8.177 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.390 2.045 9.316 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.912 1.179 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.695 2.773 8.628 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.089 3.248 7.054 1.00 0.00 H new ATOM 0 HE ARG A 22 1.719 5.031 8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.788 3.166 10.278 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.751 4.383 11.558 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.721 6.594 9.743 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.588 6.311 11.256 1.00 0.00 H new ATOM 344 N CYS A 23 -0.733 2.751 4.298 1.00 0.00 N ATOM 345 CA CYS A 23 -1.742 3.353 3.362 1.00 0.00 C ATOM 346 C CYS A 23 -2.643 2.259 2.745 1.00 0.00 C ATOM 347 O CYS A 23 -2.708 2.103 1.542 1.00 0.00 O ATOM 348 CB CYS A 23 -0.891 4.048 2.279 1.00 0.00 C ATOM 349 SG CYS A 23 -1.954 4.941 1.112 1.00 0.00 S ATOM 0 H CYS A 23 0.217 2.710 3.928 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.416 4.046 3.865 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.192 4.741 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.296 3.307 1.745 1.00 0.00 H new ATOM 354 N CYS A 24 -3.343 1.511 3.565 1.00 0.00 N ATOM 355 CA CYS A 24 -4.256 0.437 3.044 1.00 0.00 C ATOM 356 C CYS A 24 -4.940 -0.278 4.219 1.00 0.00 C ATOM 357 O CYS A 24 -4.766 -1.465 4.422 1.00 0.00 O ATOM 358 CB CYS A 24 -3.365 -0.540 2.260 1.00 0.00 C ATOM 359 SG CYS A 24 -3.808 -0.479 0.505 1.00 0.00 S ATOM 0 H CYS A 24 -3.322 1.597 4.581 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.041 0.846 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.315 -0.278 2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.491 -1.553 2.644 1.00 0.00 H new