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+ -157:sc= -0.159 (180deg=-1.22) USER MOD Single : A 8 ASN : amide:sc= -0.808 K(o=-0.81,f=-4.3!) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.158) USER MOD Single : A 20 HIS : no HE2:sc= -0.2 K(o=-0.2,f=-7.2!) USER MOD Single : A 21 SER OG : rot -120:sc= -0.544 USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 7.202 0.823 0.475 1.00 0.00 N ATOM 20 CA GLY A 2 5.764 0.820 0.867 1.00 0.00 C ATOM 21 C GLY A 2 5.015 1.927 0.112 1.00 0.00 C ATOM 22 O GLY A 2 3.815 1.834 -0.101 1.00 0.00 O ATOM 0 HA2 GLY A 2 5.319 -0.150 0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.671 0.974 1.942 1.00 0.00 H new ATOM 26 N GLU A 3 5.709 2.967 -0.297 1.00 0.00 N ATOM 27 CA GLU A 3 5.049 4.086 -1.043 1.00 0.00 C ATOM 28 C GLU A 3 4.192 3.549 -2.198 1.00 0.00 C ATOM 29 O GLU A 3 3.139 4.083 -2.504 1.00 0.00 O ATOM 30 CB GLU A 3 6.204 4.952 -1.580 1.00 0.00 C ATOM 31 CG GLU A 3 7.269 4.076 -2.260 1.00 0.00 C ATOM 32 CD GLU A 3 8.354 4.966 -2.856 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.113 5.551 -3.896 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.411 5.051 -2.260 1.00 0.00 O ATOM 0 H GLU A 3 6.710 3.087 -0.144 1.00 0.00 H new ATOM 0 HA GLU A 3 4.376 4.655 -0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.818 5.682 -2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.656 5.513 -0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.705 3.388 -1.536 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.811 3.469 -3.041 1.00 0.00 H new ATOM 41 N ARG A 4 4.630 2.490 -2.830 1.00 0.00 N ATOM 42 CA ARG A 4 3.848 1.903 -3.963 1.00 0.00 C ATOM 43 C ARG A 4 2.398 1.619 -3.529 1.00 0.00 C ATOM 44 O ARG A 4 1.503 1.538 -4.351 1.00 0.00 O ATOM 45 CB ARG A 4 4.600 0.616 -4.354 1.00 0.00 C ATOM 46 CG ARG A 4 3.829 -0.625 -3.901 1.00 0.00 C ATOM 47 CD ARG A 4 2.866 -1.077 -5.010 1.00 0.00 C ATOM 48 NE ARG A 4 3.201 -2.511 -5.257 1.00 0.00 N ATOM 49 CZ ARG A 4 2.317 -3.324 -5.796 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.128 -2.886 -6.149 1.00 0.00 N ATOM 51 NH2 ARG A 4 2.632 -4.577 -5.990 1.00 0.00 N ATOM 0 H ARG A 4 5.499 2.004 -2.610 1.00 0.00 H new ATOM 0 HA ARG A 4 3.773 2.582 -4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.742 0.587 -5.434 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.592 0.618 -3.902 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.525 -1.429 -3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.271 -0.405 -2.991 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.827 -0.963 -4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.997 -0.481 -5.913 1.00 0.00 H new ATOM 0 HE ARG A 4 4.124 -2.864 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.882 -1.906 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.452 -3.526 -6.566 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.556 -4.918 -5.724 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.954 -5.215 -6.407 1.00 0.00 H new ATOM 65 N CYS A 5 2.151 1.466 -2.247 1.00 0.00 N ATOM 66 CA CYS A 5 0.758 1.195 -1.785 1.00 0.00 C ATOM 67 C CYS A 5 -0.156 2.373 -2.146 1.00 0.00 C ATOM 68 O CYS A 5 -1.116 2.209 -2.873 1.00 0.00 O ATOM 69 CB CYS A 5 0.836 1.013 -0.269 1.00 0.00 C ATOM 70 SG CYS A 5 -0.796 0.514 0.344 1.00 0.00 S ATOM 0 H CYS A 5 2.852 1.517 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 5 0.343 0.307 -2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.581 0.258 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.150 1.942 0.207 1.00 0.00 H new ATOM 75 N CYS A 6 0.133 3.566 -1.670 1.00 0.00 N ATOM 76 CA CYS A 6 -0.743 4.727 -2.032 1.00 0.00 C ATOM 77 C CYS A 6 -0.660 4.946 -3.546 1.00 0.00 C ATOM 78 O CYS A 6 -1.651 5.213 -4.198 1.00 0.00 O ATOM 79 CB CYS A 6 -0.217 5.961 -1.284 1.00 0.00 C ATOM 80 SG CYS A 6 0.274 5.534 0.407 1.00 0.00 S ATOM 0 H CYS A 6 0.921 3.781 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.782 4.545 -1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.635 6.379 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.987 6.732 -1.259 1.00 0.00 H new ATOM 85 N LYS A 7 0.517 4.813 -4.108 1.00 0.00 N ATOM 86 CA LYS A 7 0.682 4.987 -5.583 1.00 0.00 C ATOM 87 C LYS A 7 -0.328 4.120 -6.346 1.00 0.00 C ATOM 88 O LYS A 7 -0.789 4.475 -7.414 1.00 0.00 O ATOM 89 CB LYS A 7 2.104 4.495 -5.879 1.00 0.00 C ATOM 90 CG LYS A 7 3.073 5.681 -5.961 1.00 0.00 C ATOM 91 CD LYS A 7 3.178 6.175 -7.410 1.00 0.00 C ATOM 92 CE LYS A 7 3.708 5.065 -8.332 1.00 0.00 C ATOM 93 NZ LYS A 7 4.951 4.554 -7.687 1.00 0.00 N ATOM 0 H LYS A 7 1.375 4.590 -3.604 1.00 0.00 H new ATOM 0 HA LYS A 7 0.519 6.020 -5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.427 3.806 -5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.116 3.941 -6.818 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.727 6.489 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.057 5.383 -5.598 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.199 6.505 -7.758 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.841 7.039 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.972 4.269 -8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.917 5.453 -9.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.555 4.105 -8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.465 5.345 -7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.702 3.856 -6.958 1.00 0.00 H new ATOM 107 N ASN A 8 -0.651 2.974 -5.813 1.00 0.00 N ATOM 108 CA ASN A 8 -1.607 2.057 -6.508 1.00 0.00 C ATOM 109 C ASN A 8 -3.009 2.103 -5.886 1.00 0.00 C ATOM 110 O ASN A 8 -3.952 1.595 -6.461 1.00 0.00 O ATOM 111 CB ASN A 8 -0.998 0.668 -6.332 1.00 0.00 C ATOM 112 CG ASN A 8 -0.235 0.283 -7.580 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.811 -0.046 -8.595 1.00 0.00 O ATOM 114 ND2 ASN A 8 1.047 0.309 -7.547 1.00 0.00 N ATOM 0 H ASN A 8 -0.294 2.629 -4.922 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.739 2.340 -7.552 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.331 0.659 -5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.784 -0.062 -6.135 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.584 0.053 -8.376 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.530 0.586 -6.692 1.00 0.00 H new ATOM 121 N GLY A 9 -3.160 2.694 -4.729 1.00 0.00 N ATOM 122 CA GLY A 9 -4.510 2.762 -4.088 1.00 0.00 C ATOM 123 C GLY A 9 -5.070 1.350 -3.918 1.00 0.00 C ATOM 124 O GLY A 9 -4.514 0.540 -3.194 1.00 0.00 O ATOM 0 H GLY A 9 -2.407 3.133 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.439 3.255 -3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.185 3.360 -4.701 1.00 0.00 H new ATOM 128 N LYS A 10 -6.147 1.036 -4.596 1.00 0.00 N ATOM 129 CA LYS A 10 -6.727 -0.340 -4.491 1.00 0.00 C ATOM 130 C LYS A 10 -5.667 -1.380 -4.873 1.00 0.00 C ATOM 131 O LYS A 10 -5.656 -2.488 -4.365 1.00 0.00 O ATOM 132 CB LYS A 10 -7.894 -0.372 -5.486 1.00 0.00 C ATOM 133 CG LYS A 10 -9.040 0.506 -4.978 1.00 0.00 C ATOM 134 CD LYS A 10 -10.377 -0.221 -5.182 1.00 0.00 C ATOM 135 CE LYS A 10 -11.495 0.804 -5.439 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.663 1.542 -4.159 1.00 0.00 N ATOM 0 H LYS A 10 -6.649 1.671 -5.216 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.060 -0.570 -3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.560 -0.020 -6.462 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.241 -1.397 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.896 0.734 -3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.047 1.457 -5.511 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.302 -0.909 -6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.614 -0.818 -4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.227 1.481 -6.250 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.421 0.309 -5.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.552 2.082 -4.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.690 0.866 -3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.865 2.195 -4.028 1.00 0.00 H new ATOM 150 N ARG A 11 -4.762 -1.022 -5.748 1.00 0.00 N ATOM 151 CA ARG A 11 -3.688 -1.983 -6.149 1.00 0.00 C ATOM 152 C ARG A 11 -2.586 -2.025 -5.082 1.00 0.00 C ATOM 153 O ARG A 11 -1.727 -2.885 -5.094 1.00 0.00 O ATOM 154 CB ARG A 11 -3.139 -1.456 -7.478 1.00 0.00 C ATOM 155 CG ARG A 11 -4.200 -1.611 -8.564 1.00 0.00 C ATOM 156 CD ARG A 11 -3.544 -1.440 -9.938 1.00 0.00 C ATOM 157 NE ARG A 11 -2.645 -2.618 -10.115 1.00 0.00 N ATOM 158 CZ ARG A 11 -1.653 -2.580 -10.981 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.448 -1.519 -11.731 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.864 -3.612 -11.091 1.00 0.00 N ATOM 0 H ARG A 11 -4.719 -0.109 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.068 -3.000 -6.250 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.857 -0.408 -7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.238 -2.004 -7.754 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.671 -2.592 -8.492 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.987 -0.869 -8.429 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.295 -1.401 -10.727 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.980 -0.508 -9.988 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.800 -3.460 -9.561 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.062 -0.709 -11.647 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.675 -1.506 -12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.018 -4.436 -10.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.092 -3.595 -11.758 1.00 0.00 H new ATOM 174 N GLY A 12 -2.608 -1.097 -4.164 1.00 0.00 N ATOM 175 CA GLY A 12 -1.583 -1.068 -3.086 1.00 0.00 C ATOM 176 C GLY A 12 -2.023 -2.011 -1.967 1.00 0.00 C ATOM 177 O GLY A 12 -1.236 -2.778 -1.445 1.00 0.00 O ATOM 0 H GLY A 12 -3.301 -0.350 -4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.613 -1.374 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.467 -0.054 -2.702 1.00 0.00 H new ATOM 181 N CYS A 13 -3.283 -1.966 -1.603 1.00 0.00 N ATOM 182 CA CYS A 13 -3.793 -2.870 -0.530 1.00 0.00 C ATOM 183 C CYS A 13 -3.435 -4.325 -0.851 1.00 0.00 C ATOM 184 O CYS A 13 -3.831 -4.866 -1.863 1.00 0.00 O ATOM 185 CB CYS A 13 -5.313 -2.673 -0.534 1.00 0.00 C ATOM 186 SG CYS A 13 -5.752 -1.356 0.624 1.00 0.00 S ATOM 0 H CYS A 13 -3.980 -1.339 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.357 -2.645 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.655 -2.419 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.812 -3.601 -0.253 1.00 0.00 H new ATOM 191 N GLY A 14 -2.680 -4.949 0.002 1.00 0.00 N ATOM 192 CA GLY A 14 -2.273 -6.359 -0.231 1.00 0.00 C ATOM 193 C GLY A 14 -1.171 -6.704 0.765 1.00 0.00 C ATOM 194 O GLY A 14 -0.652 -5.829 1.441 1.00 0.00 O ATOM 0 H GLY A 14 -2.322 -4.537 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.125 -7.027 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.917 -6.489 -1.253 1.00 0.00 H new ATOM 198 N ARG A 15 -0.816 -7.959 0.874 1.00 0.00 N ATOM 199 CA ARG A 15 0.253 -8.370 1.842 1.00 0.00 C ATOM 200 C ARG A 15 1.461 -7.427 1.754 1.00 0.00 C ATOM 201 O ARG A 15 2.006 -7.020 2.761 1.00 0.00 O ATOM 202 CB ARG A 15 0.651 -9.808 1.458 1.00 0.00 C ATOM 203 CG ARG A 15 0.924 -9.928 -0.054 1.00 0.00 C ATOM 204 CD ARG A 15 2.423 -10.171 -0.296 1.00 0.00 C ATOM 205 NE ARG A 15 2.782 -11.322 0.596 1.00 0.00 N ATOM 206 CZ ARG A 15 3.878 -11.307 1.333 1.00 0.00 C ATOM 207 NH1 ARG A 15 4.736 -10.312 1.255 1.00 0.00 N ATOM 208 NH2 ARG A 15 4.110 -12.307 2.150 1.00 0.00 N ATOM 0 H ARG A 15 -1.221 -8.723 0.332 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.106 -8.321 2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.540 -10.103 2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.145 -10.496 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.341 -10.748 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.607 -9.018 -0.563 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.620 -10.406 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.010 -9.286 -0.052 1.00 0.00 H new ATOM 0 HE ARG A 15 2.166 -12.134 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.560 -9.535 0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.577 -10.317 1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.449 -13.081 2.209 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.952 -12.310 2.726 1.00 0.00 H new ATOM 222 N TRP A 16 1.875 -7.066 0.562 1.00 0.00 N ATOM 223 CA TRP A 16 3.035 -6.134 0.423 1.00 0.00 C ATOM 224 C TRP A 16 2.747 -4.857 1.209 1.00 0.00 C ATOM 225 O TRP A 16 3.449 -4.528 2.138 1.00 0.00 O ATOM 226 CB TRP A 16 3.126 -5.824 -1.070 1.00 0.00 C ATOM 227 CG TRP A 16 4.412 -5.127 -1.340 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.569 -5.744 -1.665 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.705 -3.700 -1.301 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.547 -4.794 -1.839 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.066 -3.514 -1.630 1.00 0.00 C ATOM 232 CE3 TRP A 16 3.930 -2.558 -1.025 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.637 -2.242 -1.681 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.502 -1.284 -1.075 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.851 -1.127 -1.405 1.00 0.00 C ATOM 0 H TRP A 16 1.460 -7.376 -0.317 1.00 0.00 H new ATOM 0 HA TRP A 16 3.964 -6.560 0.802 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.067 -6.745 -1.650 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.287 -5.200 -1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.704 -6.810 -1.771 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.512 -5.007 -2.092 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.886 -2.667 -0.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.681 -2.124 -1.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.898 -0.416 -0.857 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.284 -0.139 -1.446 1.00 0.00 H new ATOM 246 N CYS A 17 1.705 -4.152 0.862 1.00 0.00 N ATOM 247 CA CYS A 17 1.368 -2.909 1.614 1.00 0.00 C ATOM 248 C CYS A 17 1.063 -3.263 3.068 1.00 0.00 C ATOM 249 O CYS A 17 1.513 -2.608 3.975 1.00 0.00 O ATOM 250 CB CYS A 17 0.138 -2.327 0.918 1.00 0.00 C ATOM 251 SG CYS A 17 -0.414 -0.840 1.794 1.00 0.00 S ATOM 0 H CYS A 17 1.075 -4.381 0.094 1.00 0.00 H new ATOM 0 HA CYS A 17 2.187 -2.189 1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.376 -2.083 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.663 -3.066 0.896 1.00 0.00 H new ATOM 256 N ARG A 18 0.319 -4.303 3.294 1.00 0.00 N ATOM 257 CA ARG A 18 0.002 -4.709 4.698 1.00 0.00 C ATOM 258 C ARG A 18 1.293 -4.896 5.513 1.00 0.00 C ATOM 259 O ARG A 18 1.343 -4.580 6.686 1.00 0.00 O ATOM 260 CB ARG A 18 -0.729 -6.046 4.566 1.00 0.00 C ATOM 261 CG ARG A 18 -2.228 -5.846 4.803 1.00 0.00 C ATOM 262 CD ARG A 18 -2.916 -7.214 4.898 1.00 0.00 C ATOM 263 NE ARG A 18 -2.074 -8.009 5.848 1.00 0.00 N ATOM 264 CZ ARG A 18 -1.747 -9.264 5.599 1.00 0.00 C ATOM 265 NH1 ARG A 18 -2.201 -9.882 4.531 1.00 0.00 N ATOM 266 NH2 ARG A 18 -0.972 -9.902 6.445 1.00 0.00 N ATOM 0 H ARG A 18 -0.087 -4.895 2.570 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.594 -3.956 5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.562 -6.465 3.574 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.330 -6.761 5.286 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.390 -5.281 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.662 -5.264 3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.938 -7.117 5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.971 -7.696 3.922 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.745 -7.570 6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.815 -9.392 3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.939 -10.852 4.353 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.631 -9.428 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.711 -10.872 6.266 1.00 0.00 H new ATOM 280 N ASP A 19 2.320 -5.431 4.902 1.00 0.00 N ATOM 281 CA ASP A 19 3.609 -5.673 5.634 1.00 0.00 C ATOM 282 C ASP A 19 4.612 -4.523 5.430 1.00 0.00 C ATOM 283 O ASP A 19 5.434 -4.258 6.285 1.00 0.00 O ATOM 284 CB ASP A 19 4.174 -6.957 5.020 1.00 0.00 C ATOM 285 CG ASP A 19 4.570 -7.930 6.125 1.00 0.00 C ATOM 286 OD1 ASP A 19 5.575 -7.697 6.764 1.00 0.00 O ATOM 287 OD2 ASP A 19 3.863 -8.905 6.306 1.00 0.00 O ATOM 0 H ASP A 19 2.324 -5.713 3.922 1.00 0.00 H new ATOM 0 HA ASP A 19 3.438 -5.746 6.708 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.431 -7.416 4.368 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.040 -6.724 4.401 1.00 0.00 H new ATOM 292 N HIS A 20 4.580 -3.873 4.301 1.00 0.00 N ATOM 293 CA HIS A 20 5.561 -2.770 4.030 1.00 0.00 C ATOM 294 C HIS A 20 4.896 -1.386 4.091 1.00 0.00 C ATOM 295 O HIS A 20 5.570 -0.374 4.036 1.00 0.00 O ATOM 296 CB HIS A 20 6.044 -3.009 2.589 1.00 0.00 C ATOM 297 CG HIS A 20 6.642 -4.383 2.434 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.867 -5.529 2.398 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.933 -4.804 2.257 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.689 -6.572 2.200 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.963 -6.186 2.110 1.00 0.00 N ATOM 0 H HIS A 20 3.917 -4.054 3.548 1.00 0.00 H new ATOM 0 HA HIS A 20 6.360 -2.781 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.208 -2.894 1.899 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.785 -2.255 2.321 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.853 -5.573 2.503 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.799 -4.159 2.235 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.359 -7.598 2.123 1.00 0.00 H new ATOM 309 N SER A 21 3.594 -1.312 4.147 1.00 0.00 N ATOM 310 CA SER A 21 2.931 0.019 4.132 1.00 0.00 C ATOM 311 C SER A 21 1.861 0.187 5.218 1.00 0.00 C ATOM 312 O SER A 21 1.325 -0.763 5.762 1.00 0.00 O ATOM 313 CB SER A 21 2.244 0.054 2.770 1.00 0.00 C ATOM 314 OG SER A 21 3.207 0.020 1.729 1.00 0.00 O ATOM 0 H SER A 21 2.965 -2.113 4.202 1.00 0.00 H new ATOM 0 HA SER A 21 3.659 0.810 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.567 -0.795 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.638 0.956 2.684 1.00 0.00 H new ATOM 0 HG SER A 21 3.121 0.825 1.177 1.00 0.00 H new ATOM 320 N ARG A 22 1.518 1.419 5.476 1.00 0.00 N ATOM 321 CA ARG A 22 0.440 1.746 6.453 1.00 0.00 C ATOM 322 C ARG A 22 -0.740 2.370 5.677 1.00 0.00 C ATOM 323 O ARG A 22 -1.843 2.480 6.180 1.00 0.00 O ATOM 324 CB ARG A 22 1.058 2.771 7.410 1.00 0.00 C ATOM 325 CG ARG A 22 0.419 2.642 8.798 1.00 0.00 C ATOM 326 CD ARG A 22 -0.119 4.005 9.240 1.00 0.00 C ATOM 327 NE ARG A 22 1.080 4.904 9.248 1.00 0.00 N ATOM 328 CZ ARG A 22 0.940 6.209 9.218 1.00 0.00 C ATOM 329 NH1 ARG A 22 -0.256 6.748 9.189 1.00 0.00 N ATOM 330 NH2 ARG A 22 2.003 6.976 9.234 1.00 0.00 N ATOM 0 H ARG A 22 1.951 2.233 5.039 1.00 0.00 H new ATOM 0 HA ARG A 22 0.071 0.876 6.996 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.134 2.613 7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.908 3.779 7.023 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.389 1.911 8.772 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.154 2.279 9.516 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.883 4.370 8.554 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.578 3.948 10.227 1.00 0.00 H new ATOM 0 HE ARG A 22 2.015 4.498 9.277 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.084 6.152 9.190 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.358 7.763 9.166 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.933 6.558 9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.900 7.991 9.211 1.00 0.00 H new ATOM 344 N CYS A 23 -0.491 2.788 4.454 1.00 0.00 N ATOM 345 CA CYS A 23 -1.542 3.425 3.601 1.00 0.00 C ATOM 346 C CYS A 23 -2.817 2.567 3.561 1.00 0.00 C ATOM 347 O CYS A 23 -3.912 3.071 3.718 1.00 0.00 O ATOM 348 CB CYS A 23 -0.896 3.490 2.211 1.00 0.00 C ATOM 349 SG CYS A 23 -1.439 4.956 1.307 1.00 0.00 S ATOM 0 H CYS A 23 0.421 2.710 4.004 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.847 4.402 3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.189 3.503 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.153 2.595 1.645 1.00 0.00 H new ATOM 354 N CYS A 24 -2.690 1.277 3.357 1.00 0.00 N ATOM 355 CA CYS A 24 -3.901 0.404 3.317 1.00 0.00 C ATOM 356 C CYS A 24 -4.309 0.037 4.743 1.00 0.00 C ATOM 357 O CYS A 24 -3.478 -0.306 5.557 1.00 0.00 O ATOM 358 CB CYS A 24 -3.486 -0.851 2.542 1.00 0.00 C ATOM 359 SG CYS A 24 -4.919 -1.938 2.365 1.00 0.00 S ATOM 0 H CYS A 24 -1.802 0.795 3.217 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.749 0.898 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.099 -0.576 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.684 -1.369 3.067 1.00 0.00 H new