USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 96:sc= 0.581 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -157:sc= 0.253 (180deg=-0.555) USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.675 (180deg=0.285) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.026 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0154 (180deg=-0.153) USER MOD Single : A 21 ASN : amide:sc= 0.115 X(o=0.11,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0554 X(o=-0.055,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.231 1.693 -6.088 1.00 0.00 N ATOM 2 CA CYS A 1 4.924 0.473 -5.576 1.00 0.00 C ATOM 3 C CYS A 1 4.144 -0.755 -6.050 1.00 0.00 C ATOM 4 O CYS A 1 4.730 -1.718 -6.507 1.00 0.00 O ATOM 5 CB CYS A 1 4.951 0.534 -4.052 1.00 0.00 C ATOM 6 SG CYS A 1 6.443 1.111 -3.208 1.00 0.00 S ATOM 0 H3 CYS A 1 4.492 2.512 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 1 5.947 0.415 -5.947 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.129 1.176 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.733 -0.468 -3.681 1.00 0.00 H new ATOM 11 N GLY A 2 2.840 -0.675 -5.919 1.00 0.00 N ATOM 12 CA GLY A 2 1.968 -1.800 -6.343 1.00 0.00 C ATOM 13 C GLY A 2 0.644 -1.265 -6.874 1.00 0.00 C ATOM 14 O GLY A 2 0.513 -1.024 -8.059 1.00 0.00 O ATOM 0 H GLY A 2 2.346 0.130 -5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.467 -2.387 -7.114 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.788 -2.468 -5.501 1.00 0.00 H new ATOM 18 N GLU A 3 -0.285 -1.088 -5.966 1.00 0.00 N ATOM 19 CA GLU A 3 -1.655 -0.577 -6.314 1.00 0.00 C ATOM 20 C GLU A 3 -2.597 -0.575 -5.102 1.00 0.00 C ATOM 21 O GLU A 3 -2.192 -0.823 -3.985 1.00 0.00 O ATOM 22 CB GLU A 3 -2.298 -1.462 -7.404 1.00 0.00 C ATOM 23 CG GLU A 3 -3.075 -0.596 -8.427 1.00 0.00 C ATOM 24 CD GLU A 3 -4.412 -1.283 -8.754 1.00 0.00 C ATOM 25 OE1 GLU A 3 -5.322 -1.109 -7.959 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.452 -1.945 -9.778 1.00 0.00 O ATOM 0 H GLU A 3 -0.150 -1.280 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.522 0.445 -6.668 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.525 -2.034 -7.917 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.974 -2.182 -6.943 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.253 0.399 -8.019 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.486 -0.467 -9.335 1.00 0.00 H new ATOM 33 N SER A 4 -3.846 -0.301 -5.383 1.00 0.00 N ATOM 34 CA SER A 4 -4.897 -0.254 -4.328 1.00 0.00 C ATOM 35 C SER A 4 -4.917 -1.468 -3.407 1.00 0.00 C ATOM 36 O SER A 4 -4.606 -2.579 -3.793 1.00 0.00 O ATOM 37 CB SER A 4 -6.282 -0.118 -4.980 1.00 0.00 C ATOM 38 OG SER A 4 -6.136 0.861 -6.001 1.00 0.00 O ATOM 0 H SER A 4 -4.186 -0.103 -6.324 1.00 0.00 H new ATOM 0 HA SER A 4 -4.653 0.611 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.614 -1.070 -5.395 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.030 0.188 -4.249 1.00 0.00 H new ATOM 0 HG SER A 4 -5.971 0.417 -6.859 1.00 0.00 H new ATOM 44 N CYS A 5 -5.298 -1.160 -2.198 1.00 0.00 N ATOM 45 CA CYS A 5 -5.403 -2.156 -1.101 1.00 0.00 C ATOM 46 C CYS A 5 -6.791 -2.090 -0.446 1.00 0.00 C ATOM 47 O CYS A 5 -6.941 -2.257 0.751 1.00 0.00 O ATOM 48 CB CYS A 5 -4.270 -1.827 -0.118 1.00 0.00 C ATOM 49 SG CYS A 5 -3.814 -0.078 -0.005 1.00 0.00 S ATOM 0 H CYS A 5 -5.552 -0.213 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.298 -3.179 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.562 -2.172 0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.386 -2.396 -0.406 1.00 0.00 H new ATOM 54 N VAL A 6 -7.771 -1.848 -1.276 1.00 0.00 N ATOM 55 CA VAL A 6 -9.187 -1.749 -0.802 1.00 0.00 C ATOM 56 C VAL A 6 -9.678 -3.113 -0.293 1.00 0.00 C ATOM 57 O VAL A 6 -10.054 -3.248 0.856 1.00 0.00 O ATOM 58 CB VAL A 6 -10.069 -1.256 -1.984 1.00 0.00 C ATOM 59 CG1 VAL A 6 -11.550 -1.167 -1.547 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.600 0.146 -2.423 1.00 0.00 C ATOM 0 H VAL A 6 -7.650 -1.712 -2.280 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.253 -1.042 0.025 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.975 -1.963 -2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -12.156 -0.821 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.896 -2.151 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.643 -0.466 -0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.217 0.493 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.692 0.839 -1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.559 0.098 -2.741 1.00 0.00 H new ATOM 70 N TRP A 7 -9.655 -4.079 -1.174 1.00 0.00 N ATOM 71 CA TRP A 7 -10.104 -5.456 -0.826 1.00 0.00 C ATOM 72 C TRP A 7 -9.160 -6.130 0.177 1.00 0.00 C ATOM 73 O TRP A 7 -9.599 -6.641 1.188 1.00 0.00 O ATOM 74 CB TRP A 7 -10.178 -6.279 -2.120 1.00 0.00 C ATOM 75 CG TRP A 7 -11.032 -7.531 -1.875 1.00 0.00 C ATOM 76 CD1 TRP A 7 -10.560 -8.812 -1.790 1.00 0.00 C ATOM 77 CD2 TRP A 7 -12.386 -7.557 -1.703 1.00 0.00 C ATOM 78 NE1 TRP A 7 -11.633 -9.535 -1.574 1.00 0.00 N ATOM 79 CE2 TRP A 7 -12.774 -8.882 -1.506 1.00 0.00 C ATOM 80 CE3 TRP A 7 -13.346 -6.545 -1.698 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -14.116 -9.193 -1.304 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -14.689 -6.858 -1.495 1.00 0.00 C ATOM 83 CH2 TRP A 7 -15.073 -8.181 -1.297 1.00 0.00 C ATOM 0 H TRP A 7 -9.338 -3.967 -2.137 1.00 0.00 H new ATOM 0 HA TRP A 7 -11.083 -5.398 -0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.611 -5.680 -2.921 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -9.176 -6.565 -2.441 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -9.538 -9.150 -1.880 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -11.586 -10.548 -1.465 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -13.048 -5.518 -1.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -14.415 -10.220 -1.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -15.432 -6.074 -1.491 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -16.113 -8.423 -1.138 1.00 0.00 H new ATOM 94 N ILE A 8 -7.894 -6.103 -0.151 1.00 0.00 N ATOM 95 CA ILE A 8 -6.842 -6.712 0.708 1.00 0.00 C ATOM 96 C ILE A 8 -5.664 -5.733 0.898 1.00 0.00 C ATOM 97 O ILE A 8 -5.434 -4.899 0.045 1.00 0.00 O ATOM 98 CB ILE A 8 -6.328 -8.033 0.049 1.00 0.00 C ATOM 99 CG1 ILE A 8 -6.455 -8.037 -1.510 1.00 0.00 C ATOM 100 CG2 ILE A 8 -7.137 -9.220 0.611 1.00 0.00 C ATOM 101 CD1 ILE A 8 -5.542 -6.969 -2.145 1.00 0.00 C ATOM 0 H ILE A 8 -7.539 -5.671 -1.004 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.272 -6.933 1.685 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.268 -8.116 0.288 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.191 -9.021 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.491 -7.850 -1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.786 -10.147 0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.004 -9.272 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.194 -9.081 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.651 -6.995 -3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.824 -5.983 -1.775 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.505 -7.173 -1.880 1.00 0.00 H new ATOM 113 N PRO A 9 -4.946 -5.845 1.995 1.00 0.00 N ATOM 114 CA PRO A 9 -3.691 -5.066 2.226 1.00 0.00 C ATOM 115 C PRO A 9 -2.534 -5.626 1.379 1.00 0.00 C ATOM 116 O PRO A 9 -2.638 -6.699 0.816 1.00 0.00 O ATOM 117 CB PRO A 9 -3.418 -5.172 3.721 1.00 0.00 C ATOM 118 CG PRO A 9 -4.224 -6.383 4.227 1.00 0.00 C ATOM 119 CD PRO A 9 -5.267 -6.741 3.149 1.00 0.00 C ATOM 0 HA PRO A 9 -3.791 -4.023 1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.353 -5.307 3.912 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.722 -4.261 4.237 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.564 -7.229 4.415 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.716 -6.147 5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.198 -7.791 2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.282 -6.574 3.509 1.00 0.00 H new ATOM 127 N CYS A 10 -1.467 -4.868 1.323 1.00 0.00 N ATOM 128 CA CYS A 10 -0.259 -5.281 0.539 1.00 0.00 C ATOM 129 C CYS A 10 0.664 -6.157 1.402 1.00 0.00 C ATOM 130 O CYS A 10 0.393 -6.392 2.564 1.00 0.00 O ATOM 131 CB CYS A 10 0.493 -4.015 0.076 1.00 0.00 C ATOM 132 SG CYS A 10 -0.193 -2.400 0.524 1.00 0.00 S ATOM 0 H CYS A 10 -1.380 -3.967 1.794 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.570 -5.863 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.507 -4.067 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.572 -4.053 -1.010 1.00 0.00 H new ATOM 137 N ILE A 11 1.730 -6.609 0.789 1.00 0.00 N ATOM 138 CA ILE A 11 2.737 -7.473 1.474 1.00 0.00 C ATOM 139 C ILE A 11 4.100 -6.779 1.364 1.00 0.00 C ATOM 140 O ILE A 11 4.587 -6.220 2.328 1.00 0.00 O ATOM 141 CB ILE A 11 2.769 -8.878 0.787 1.00 0.00 C ATOM 142 CG1 ILE A 11 2.406 -8.813 -0.736 1.00 0.00 C ATOM 143 CG2 ILE A 11 1.769 -9.806 1.507 1.00 0.00 C ATOM 144 CD1 ILE A 11 3.247 -9.843 -1.509 1.00 0.00 C ATOM 0 H ILE A 11 1.948 -6.408 -0.187 1.00 0.00 H new ATOM 0 HA ILE A 11 2.483 -7.617 2.524 1.00 0.00 H new ATOM 0 HB ILE A 11 3.787 -9.260 0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.344 -9.016 -0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.593 -7.811 -1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.782 -10.789 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.051 -9.901 2.556 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.766 -9.384 1.438 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.994 -9.798 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.306 -9.620 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.038 -10.843 -1.129 1.00 0.00 H new ATOM 156 N SER A 12 4.675 -6.832 0.189 1.00 0.00 N ATOM 157 CA SER A 12 5.999 -6.197 -0.064 1.00 0.00 C ATOM 158 C SER A 12 5.878 -4.681 0.121 1.00 0.00 C ATOM 159 O SER A 12 6.737 -4.046 0.701 1.00 0.00 O ATOM 160 CB SER A 12 6.426 -6.524 -1.494 1.00 0.00 C ATOM 161 OG SER A 12 6.641 -7.928 -1.479 1.00 0.00 O ATOM 0 H SER A 12 4.271 -7.300 -0.622 1.00 0.00 H new ATOM 0 HA SER A 12 6.745 -6.576 0.635 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.656 -6.246 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.331 -5.985 -1.773 1.00 0.00 H new ATOM 0 HG SER A 12 6.920 -8.226 -2.370 1.00 0.00 H new ATOM 167 N ALA A 13 4.791 -4.159 -0.391 1.00 0.00 N ATOM 168 CA ALA A 13 4.507 -2.701 -0.302 1.00 0.00 C ATOM 169 C ALA A 13 3.910 -2.315 1.066 1.00 0.00 C ATOM 170 O ALA A 13 3.429 -1.212 1.240 1.00 0.00 O ATOM 171 CB ALA A 13 3.536 -2.337 -1.436 1.00 0.00 C ATOM 0 H ALA A 13 4.075 -4.699 -0.877 1.00 0.00 H new ATOM 0 HA ALA A 13 5.440 -2.146 -0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.311 -1.271 -1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.993 -2.573 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.614 -2.908 -1.323 1.00 0.00 H new ATOM 177 N ALA A 14 3.958 -3.238 1.996 1.00 0.00 N ATOM 178 CA ALA A 14 3.413 -2.982 3.366 1.00 0.00 C ATOM 179 C ALA A 14 4.557 -2.473 4.252 1.00 0.00 C ATOM 180 O ALA A 14 4.432 -1.455 4.905 1.00 0.00 O ATOM 181 CB ALA A 14 2.840 -4.289 3.931 1.00 0.00 C ATOM 0 H ALA A 14 4.356 -4.168 1.862 1.00 0.00 H new ATOM 0 HA ALA A 14 2.618 -2.237 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.441 -4.110 4.929 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.042 -4.648 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.629 -5.039 3.985 1.00 0.00 H new ATOM 187 N LEU A 15 5.642 -3.209 4.239 1.00 0.00 N ATOM 188 CA LEU A 15 6.840 -2.843 5.047 1.00 0.00 C ATOM 189 C LEU A 15 7.534 -1.608 4.451 1.00 0.00 C ATOM 190 O LEU A 15 7.551 -0.561 5.072 1.00 0.00 O ATOM 191 CB LEU A 15 7.832 -4.050 5.089 1.00 0.00 C ATOM 192 CG LEU A 15 7.877 -4.834 3.739 1.00 0.00 C ATOM 193 CD1 LEU A 15 9.338 -4.993 3.266 1.00 0.00 C ATOM 194 CD2 LEU A 15 7.245 -6.229 3.923 1.00 0.00 C ATOM 0 H LEU A 15 5.746 -4.063 3.691 1.00 0.00 H new ATOM 0 HA LEU A 15 6.522 -2.602 6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.831 -3.687 5.328 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.540 -4.729 5.890 1.00 0.00 H new ATOM 0 HG LEU A 15 7.316 -4.275 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.358 -5.541 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.783 -4.008 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.906 -5.542 4.017 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.279 -6.771 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.800 -6.783 4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.208 -6.120 4.241 1.00 0.00 H new ATOM 206 N GLY A 16 8.079 -1.766 3.270 1.00 0.00 N ATOM 207 CA GLY A 16 8.782 -0.645 2.577 1.00 0.00 C ATOM 208 C GLY A 16 7.781 0.481 2.322 1.00 0.00 C ATOM 209 O GLY A 16 7.791 1.489 3.001 1.00 0.00 O ATOM 0 H GLY A 16 8.065 -2.642 2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.609 -0.283 3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.208 -0.991 1.636 1.00 0.00 H new ATOM 213 N CYS A 17 6.941 0.261 1.342 1.00 0.00 N ATOM 214 CA CYS A 17 5.902 1.272 0.982 1.00 0.00 C ATOM 215 C CYS A 17 4.791 1.220 2.051 1.00 0.00 C ATOM 216 O CYS A 17 4.937 0.537 3.046 1.00 0.00 O ATOM 217 CB CYS A 17 5.349 0.920 -0.412 1.00 0.00 C ATOM 218 SG CYS A 17 6.415 -0.019 -1.536 1.00 0.00 S ATOM 0 H CYS A 17 6.931 -0.584 0.771 1.00 0.00 H new ATOM 0 HA CYS A 17 6.314 2.281 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.428 0.353 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.078 1.851 -0.909 1.00 0.00 H new ATOM 223 N SER A 18 3.713 1.932 1.826 1.00 0.00 N ATOM 224 CA SER A 18 2.586 1.937 2.816 1.00 0.00 C ATOM 225 C SER A 18 1.231 2.132 2.128 1.00 0.00 C ATOM 226 O SER A 18 1.107 2.922 1.210 1.00 0.00 O ATOM 227 CB SER A 18 2.812 3.076 3.827 1.00 0.00 C ATOM 228 OG SER A 18 3.925 2.648 4.601 1.00 0.00 O ATOM 0 H SER A 18 3.563 2.511 1.000 1.00 0.00 H new ATOM 0 HA SER A 18 2.571 0.972 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.019 4.020 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.932 3.234 4.450 1.00 0.00 H new ATOM 0 HG SER A 18 4.136 3.328 5.275 1.00 0.00 H new ATOM 234 N CYS A 19 0.250 1.400 2.596 1.00 0.00 N ATOM 235 CA CYS A 19 -1.117 1.507 2.005 1.00 0.00 C ATOM 236 C CYS A 19 -1.850 2.721 2.585 1.00 0.00 C ATOM 237 O CYS A 19 -2.142 2.771 3.764 1.00 0.00 O ATOM 238 CB CYS A 19 -1.922 0.237 2.311 1.00 0.00 C ATOM 239 SG CYS A 19 -3.697 0.336 1.968 1.00 0.00 S ATOM 0 H CYS A 19 0.339 0.733 3.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.020 1.626 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.503 -0.586 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.787 -0.013 3.363 1.00 0.00 H new ATOM 244 N LYS A 20 -2.116 3.666 1.719 1.00 0.00 N ATOM 245 CA LYS A 20 -2.827 4.916 2.119 1.00 0.00 C ATOM 246 C LYS A 20 -3.683 5.378 0.934 1.00 0.00 C ATOM 247 O LYS A 20 -3.227 5.373 -0.193 1.00 0.00 O ATOM 248 CB LYS A 20 -1.781 5.993 2.487 1.00 0.00 C ATOM 249 CG LYS A 20 -2.466 7.160 3.251 1.00 0.00 C ATOM 250 CD LYS A 20 -2.749 8.346 2.291 1.00 0.00 C ATOM 251 CE LYS A 20 -1.577 9.344 2.329 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.610 10.122 3.601 1.00 0.00 N ATOM 0 H LYS A 20 -1.864 3.621 0.732 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.468 4.743 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.997 5.554 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.302 6.370 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.399 6.813 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.827 7.491 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.891 7.977 1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.673 8.846 2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.631 8.810 2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.638 10.021 1.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.029 10.979 3.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.591 10.392 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.233 9.538 4.375 1.00 0.00 H new ATOM 266 N ASN A 21 -4.900 5.759 1.242 1.00 0.00 N ATOM 267 CA ASN A 21 -5.873 6.237 0.208 1.00 0.00 C ATOM 268 C ASN A 21 -5.930 5.257 -0.979 1.00 0.00 C ATOM 269 O ASN A 21 -5.507 5.564 -2.077 1.00 0.00 O ATOM 270 CB ASN A 21 -5.438 7.654 -0.261 1.00 0.00 C ATOM 271 CG ASN A 21 -6.611 8.329 -0.985 1.00 0.00 C ATOM 272 OD1 ASN A 21 -7.397 9.038 -0.391 1.00 0.00 O ATOM 273 ND2 ASN A 21 -6.763 8.133 -2.266 1.00 0.00 N ATOM 0 H ASN A 21 -5.269 5.758 2.193 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.874 6.286 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.129 8.254 0.595 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.578 7.582 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.538 8.574 -2.761 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.107 7.539 -2.772 1.00 0.00 H new ATOM 280 N LYS A 22 -6.461 4.096 -0.682 1.00 0.00 N ATOM 281 CA LYS A 22 -6.623 2.980 -1.673 1.00 0.00 C ATOM 282 C LYS A 22 -5.457 2.812 -2.671 1.00 0.00 C ATOM 283 O LYS A 22 -5.672 2.603 -3.849 1.00 0.00 O ATOM 284 CB LYS A 22 -7.969 3.213 -2.435 1.00 0.00 C ATOM 285 CG LYS A 22 -7.945 4.509 -3.291 1.00 0.00 C ATOM 286 CD LYS A 22 -9.019 4.442 -4.396 1.00 0.00 C ATOM 287 CE LYS A 22 -8.588 3.487 -5.537 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.254 3.874 -6.080 1.00 0.00 N ATOM 0 H LYS A 22 -6.805 3.865 0.250 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.626 2.047 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.172 2.358 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.786 3.270 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.122 5.376 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.960 4.638 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.963 4.101 -3.970 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.193 5.440 -4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.550 2.463 -5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.330 3.509 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.154 3.508 -7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.171 4.911 -6.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.505 3.474 -5.479 1.00 0.00 H new ATOM 302 N VAL A 23 -4.250 2.924 -2.169 1.00 0.00 N ATOM 303 CA VAL A 23 -3.035 2.777 -3.014 1.00 0.00 C ATOM 304 C VAL A 23 -1.874 2.239 -2.150 1.00 0.00 C ATOM 305 O VAL A 23 -1.683 2.725 -1.052 1.00 0.00 O ATOM 306 CB VAL A 23 -2.766 4.196 -3.632 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.465 4.859 -3.129 1.00 0.00 C ATOM 308 CG2 VAL A 23 -2.745 4.078 -5.166 1.00 0.00 C ATOM 0 H VAL A 23 -4.058 3.116 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.152 2.056 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.576 4.847 -3.303 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.348 5.835 -3.600 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.514 4.982 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.613 4.229 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.559 5.059 -5.604 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.955 3.390 -5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.706 3.701 -5.515 1.00 0.00 H new ATOM 318 N CYS A 24 -1.135 1.271 -2.645 1.00 0.00 N ATOM 319 CA CYS A 24 0.010 0.704 -1.854 1.00 0.00 C ATOM 320 C CYS A 24 1.312 1.332 -2.365 1.00 0.00 C ATOM 321 O CYS A 24 2.229 0.642 -2.760 1.00 0.00 O ATOM 322 CB CYS A 24 0.042 -0.824 -2.041 1.00 0.00 C ATOM 323 SG CYS A 24 -1.179 -1.800 -1.133 1.00 0.00 S ATOM 0 H CYS A 24 -1.275 0.848 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.107 0.926 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.080 -1.036 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.033 -1.177 -1.758 1.00 0.00 H new ATOM 328 N TYR A 25 1.337 2.640 -2.330 1.00 0.00 N ATOM 329 CA TYR A 25 2.526 3.419 -2.796 1.00 0.00 C ATOM 330 C TYR A 25 3.395 3.864 -1.622 1.00 0.00 C ATOM 331 O TYR A 25 2.989 3.781 -0.480 1.00 0.00 O ATOM 332 CB TYR A 25 2.032 4.647 -3.562 1.00 0.00 C ATOM 333 CG TYR A 25 1.276 4.274 -4.860 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.083 2.966 -5.289 1.00 0.00 C ATOM 335 CD2 TYR A 25 0.756 5.295 -5.629 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.393 2.698 -6.447 1.00 0.00 C ATOM 337 CE2 TYR A 25 0.065 5.025 -6.789 1.00 0.00 C ATOM 338 CZ TYR A 25 -0.122 3.724 -7.208 1.00 0.00 C ATOM 339 OH TYR A 25 -0.815 3.450 -8.369 1.00 0.00 O ATOM 0 H TYR A 25 0.565 3.214 -1.990 1.00 0.00 H new ATOM 0 HA TYR A 25 3.135 2.783 -3.439 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.375 5.232 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.882 5.282 -3.811 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.481 2.149 -4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.893 6.320 -5.317 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.253 1.675 -6.763 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.334 5.839 -7.376 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.109 4.289 -8.780 1.00 0.00 H new ATOM 349 N ARG A 26 4.573 4.331 -1.948 1.00 0.00 N ATOM 350 CA ARG A 26 5.525 4.808 -0.898 1.00 0.00 C ATOM 351 C ARG A 26 5.313 6.326 -0.765 1.00 0.00 C ATOM 352 O ARG A 26 6.246 7.096 -0.630 1.00 0.00 O ATOM 353 CB ARG A 26 6.965 4.469 -1.354 1.00 0.00 C ATOM 354 CG ARG A 26 7.928 4.475 -0.141 1.00 0.00 C ATOM 355 CD ARG A 26 9.033 3.410 -0.344 1.00 0.00 C ATOM 356 NE ARG A 26 10.307 3.909 0.265 1.00 0.00 N ATOM 357 CZ ARG A 26 10.489 3.945 1.563 1.00 0.00 C ATOM 358 NH1 ARG A 26 9.552 3.543 2.380 1.00 0.00 N ATOM 359 NH2 ARG A 26 11.630 4.392 2.009 1.00 0.00 N ATOM 0 H ARG A 26 4.920 4.403 -2.905 1.00 0.00 H new ATOM 0 HA ARG A 26 5.360 4.332 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.981 3.491 -1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.299 5.194 -2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.377 5.461 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.375 4.268 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.738 2.468 0.119 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.175 3.213 -1.406 1.00 0.00 H new ATOM 0 HE ARG A 26 11.056 4.231 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.667 3.196 2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.706 3.576 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.348 4.700 1.354 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.804 4.433 3.013 1.00 0.00 H new ATOM 373 N ASN A 27 4.053 6.692 -0.813 1.00 0.00 N ATOM 374 CA ASN A 27 3.615 8.117 -0.707 1.00 0.00 C ATOM 375 C ASN A 27 4.295 8.983 -1.783 1.00 0.00 C ATOM 376 O ASN A 27 4.691 10.106 -1.533 1.00 0.00 O ATOM 377 CB ASN A 27 3.959 8.623 0.723 1.00 0.00 C ATOM 378 CG ASN A 27 3.021 9.779 1.090 1.00 0.00 C ATOM 379 OD1 ASN A 27 3.374 10.938 0.997 1.00 0.00 O ATOM 380 ND2 ASN A 27 1.816 9.505 1.513 1.00 0.00 N ATOM 0 H ASN A 27 3.283 6.033 -0.926 1.00 0.00 H new ATOM 0 HA ASN A 27 2.541 8.191 -0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.854 7.812 1.443 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.997 8.954 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.179 10.261 1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.512 8.535 1.594 1.00 0.00 H new ATOM 387 N GLY A 28 4.404 8.417 -2.961 1.00 0.00 N ATOM 388 CA GLY A 28 5.042 9.147 -4.090 1.00 0.00 C ATOM 389 C GLY A 28 5.338 8.266 -5.311 1.00 0.00 C ATOM 390 O GLY A 28 5.250 8.738 -6.428 1.00 0.00 O ATOM 0 H GLY A 28 4.076 7.478 -3.185 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.391 9.966 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.974 9.593 -3.741 1.00 0.00 H new ATOM 394 N ILE A 29 5.676 7.022 -5.070 1.00 0.00 N ATOM 395 CA ILE A 29 5.990 6.075 -6.188 1.00 0.00 C ATOM 396 C ILE A 29 4.930 4.955 -6.273 1.00 0.00 C ATOM 397 O ILE A 29 4.521 4.445 -5.248 1.00 0.00 O ATOM 398 CB ILE A 29 7.413 5.489 -5.929 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.001 4.922 -7.252 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.383 4.381 -4.845 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.497 4.598 -7.073 1.00 0.00 C ATOM 0 H ILE A 29 5.749 6.618 -4.136 1.00 0.00 H new ATOM 0 HA ILE A 29 5.972 6.598 -7.144 1.00 0.00 H new ATOM 0 HB ILE A 29 8.048 6.297 -5.564 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.459 4.022 -7.543 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.872 5.647 -8.056 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.391 3.996 -4.691 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.006 4.796 -3.910 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.731 3.571 -5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.898 4.202 -8.006 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.036 5.506 -6.803 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.617 3.857 -6.283 1.00 0.00 H new ATOM 413 N PRO A 30 4.504 4.592 -7.465 1.00 0.00 N ATOM 414 CA PRO A 30 3.639 3.398 -7.653 1.00 0.00 C ATOM 415 C PRO A 30 4.434 2.134 -7.302 1.00 0.00 C ATOM 416 O PRO A 30 5.185 1.613 -8.104 1.00 0.00 O ATOM 417 CB PRO A 30 3.185 3.433 -9.118 1.00 0.00 C ATOM 418 CG PRO A 30 3.954 4.574 -9.810 1.00 0.00 C ATOM 419 CD PRO A 30 4.805 5.293 -8.748 1.00 0.00 C ATOM 0 HA PRO A 30 2.765 3.396 -7.002 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.390 2.480 -9.606 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.110 3.600 -9.183 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.589 4.178 -10.602 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.259 5.272 -10.277 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.867 5.235 -8.989 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.549 6.351 -8.688 1.00 0.00 H new