USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 Set 1.1: A 49 ASN : amide:sc= -1.08 K(o=-0.94,f=-8.6!) USER MOD Set 1.2: A 51 ASN : amide:sc= 0.139 X(o=-0.94,f=-1.2) USER MOD Single : A 6 SER OG : rot -31:sc= 0.694 USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.222 (180deg=-1.6) USER MOD Single : A 12 ASN : amide:sc= -7.74! K(o=-7.7!,f=-2.6) USER MOD Single : A 18 LYS NZ :NH3+ 148:sc= -0.16 (180deg=-1.07) USER MOD Single : A 19 THR OG1 : rot -8:sc= 0.416! USER MOD Single : A 20 SER OG : rot 150:sc= -0.972 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.67 K(o=-1.7,f=-0.018) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.38) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 52 SER OG : rot -120:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.923 -0.485 4.360 1.00 0.00 N ATOM 55 CA TRP A 4 1.520 -0.495 3.862 1.00 0.00 C ATOM 56 C TRP A 4 1.421 0.429 2.648 1.00 0.00 C ATOM 57 O TRP A 4 2.321 1.196 2.368 1.00 0.00 O ATOM 58 CB TRP A 4 0.581 -0.010 4.966 1.00 0.00 C ATOM 59 CG TRP A 4 0.691 -0.931 6.138 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.743 -0.982 6.987 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.258 -1.934 6.600 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.501 -1.949 7.946 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.282 -2.565 7.754 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.527 -2.357 6.139 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.411 -3.582 8.426 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.228 -3.379 6.813 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.671 -3.990 7.955 1.00 0.00 C ATOM 0 HA TRP A 4 1.233 -1.507 3.576 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.840 1.007 5.261 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.446 0.015 4.602 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.629 -0.367 6.926 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.145 -2.178 8.703 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.962 -1.894 5.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.020 -4.049 9.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.196 -3.695 6.453 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.212 -4.771 8.468 1.00 0.00 H new ATOM 78 N VAL A 5 0.339 0.356 1.915 1.00 0.00 N ATOM 79 CA VAL A 5 0.180 1.221 0.706 1.00 0.00 C ATOM 80 C VAL A 5 -1.251 1.757 0.645 1.00 0.00 C ATOM 81 O VAL A 5 -2.183 1.118 1.091 1.00 0.00 O ATOM 82 CB VAL A 5 0.469 0.387 -0.544 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.593 1.309 -1.756 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.780 -0.378 -0.353 1.00 0.00 C ATOM 0 H VAL A 5 -0.445 -0.269 2.103 1.00 0.00 H new ATOM 0 HA VAL A 5 0.875 2.059 0.758 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.346 -0.318 -0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.799 0.714 -2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.339 1.857 -1.893 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.408 2.015 -1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.987 -0.973 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.594 0.329 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.694 -1.036 0.512 1.00 0.00 H new ATOM 94 N SER A 6 -1.431 2.934 0.101 1.00 0.00 N ATOM 95 CA SER A 6 -2.801 3.528 0.012 1.00 0.00 C ATOM 96 C SER A 6 -3.382 3.257 -1.395 1.00 0.00 C ATOM 97 O SER A 6 -2.629 3.116 -2.337 1.00 0.00 O ATOM 98 CB SER A 6 -2.691 5.039 0.244 1.00 0.00 C ATOM 99 OG SER A 6 -2.596 5.291 1.641 1.00 0.00 O ATOM 0 H SER A 6 -0.685 3.512 -0.287 1.00 0.00 H new ATOM 0 HA SER A 6 -3.457 3.085 0.761 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.815 5.435 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.561 5.547 -0.171 1.00 0.00 H new ATOM 0 HG SER A 6 -3.086 4.599 2.132 1.00 0.00 H new ATOM 105 N PRO A 7 -4.698 3.195 -1.515 1.00 0.00 N ATOM 106 CA PRO A 7 -5.341 2.946 -2.823 1.00 0.00 C ATOM 107 C PRO A 7 -4.814 3.924 -3.888 1.00 0.00 C ATOM 108 O PRO A 7 -4.464 3.530 -4.982 1.00 0.00 O ATOM 109 CB PRO A 7 -6.855 3.151 -2.567 1.00 0.00 C ATOM 110 CG PRO A 7 -7.041 3.406 -1.043 1.00 0.00 C ATOM 111 CD PRO A 7 -5.644 3.357 -0.388 1.00 0.00 C ATOM 0 HA PRO A 7 -5.128 1.948 -3.205 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.231 3.995 -3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.419 2.273 -2.881 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.511 4.375 -0.871 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.696 2.652 -0.606 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.438 4.269 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.566 2.527 0.315 1.00 0.00 H new ATOM 119 N LYS A 8 -4.771 5.191 -3.583 1.00 0.00 N ATOM 120 CA LYS A 8 -4.285 6.183 -4.587 1.00 0.00 C ATOM 121 C LYS A 8 -2.854 5.846 -5.017 1.00 0.00 C ATOM 122 O LYS A 8 -2.418 6.220 -6.089 1.00 0.00 O ATOM 123 CB LYS A 8 -4.317 7.585 -3.975 1.00 0.00 C ATOM 124 CG LYS A 8 -3.382 7.643 -2.765 1.00 0.00 C ATOM 125 CD LYS A 8 -3.700 8.887 -1.931 1.00 0.00 C ATOM 126 CE LYS A 8 -2.733 8.970 -0.750 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.331 8.909 -1.250 1.00 0.00 N ATOM 0 H LYS A 8 -5.050 5.584 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.934 6.148 -5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.013 8.323 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.334 7.837 -3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.500 6.746 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.344 7.670 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.616 9.782 -2.547 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.728 8.843 -1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.894 9.897 -0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.919 8.150 -0.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.742 9.577 -0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.961 7.945 -1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.311 9.163 -2.258 1.00 0.00 H new ATOM 141 N GLU A 9 -2.116 5.143 -4.200 1.00 0.00 N ATOM 142 CA GLU A 9 -0.714 4.789 -4.580 1.00 0.00 C ATOM 143 C GLU A 9 -0.721 3.517 -5.434 1.00 0.00 C ATOM 144 O GLU A 9 0.183 3.274 -6.206 1.00 0.00 O ATOM 145 CB GLU A 9 0.116 4.553 -3.314 1.00 0.00 C ATOM 146 CG GLU A 9 0.510 5.898 -2.698 1.00 0.00 C ATOM 147 CD GLU A 9 1.596 6.554 -3.554 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.733 6.121 -3.465 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.271 7.476 -4.284 1.00 0.00 O ATOM 0 H GLU A 9 -2.420 4.799 -3.289 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.276 5.607 -5.152 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.457 3.967 -2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.009 3.977 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.361 6.550 -2.635 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.873 5.752 -1.681 1.00 0.00 H new ATOM 156 N LEU A 10 -1.737 2.706 -5.307 1.00 0.00 N ATOM 157 CA LEU A 10 -1.798 1.455 -6.118 1.00 0.00 C ATOM 158 C LEU A 10 -2.336 1.795 -7.509 1.00 0.00 C ATOM 159 O LEU A 10 -2.112 1.081 -8.467 1.00 0.00 O ATOM 160 CB LEU A 10 -2.739 0.452 -5.441 1.00 0.00 C ATOM 161 CG LEU A 10 -2.167 0.016 -4.084 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.239 -0.758 -3.310 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.935 -0.886 -4.283 1.00 0.00 C ATOM 0 H LEU A 10 -2.526 2.855 -4.678 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.803 1.018 -6.200 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.722 0.902 -5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.876 -0.419 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.868 0.903 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.838 -1.070 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.107 -0.118 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.536 -1.638 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.543 -1.186 -3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.221 -1.773 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.168 -0.339 -4.831 1.00 0.00 H new ATOM 175 N ALA A 11 -3.052 2.879 -7.615 1.00 0.00 N ATOM 176 CA ALA A 11 -3.621 3.299 -8.931 1.00 0.00 C ATOM 177 C ALA A 11 -2.504 3.635 -9.934 1.00 0.00 C ATOM 178 O ALA A 11 -2.687 4.463 -10.803 1.00 0.00 O ATOM 179 CB ALA A 11 -4.496 4.535 -8.722 1.00 0.00 C ATOM 0 H ALA A 11 -3.271 3.501 -6.837 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.211 2.476 -9.334 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.916 4.849 -9.677 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.305 4.296 -8.031 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.892 5.342 -8.308 1.00 0.00 H new ATOM 185 N ASN A 12 -1.347 3.022 -9.829 1.00 0.00 N ATOM 186 CA ASN A 12 -0.245 3.348 -10.792 1.00 0.00 C ATOM 187 C ASN A 12 0.617 2.110 -11.075 1.00 0.00 C ATOM 188 O ASN A 12 1.483 2.141 -11.927 1.00 0.00 O ATOM 189 CB ASN A 12 0.633 4.452 -10.195 1.00 0.00 C ATOM 190 CG ASN A 12 0.935 4.127 -8.732 1.00 0.00 C ATOM 191 OD1 ASN A 12 0.965 5.008 -7.896 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.161 2.891 -8.387 1.00 0.00 N ATOM 0 H ASN A 12 -1.120 2.318 -9.127 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.687 3.684 -11.730 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.562 4.538 -10.759 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.126 5.414 -10.268 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.363 2.662 -7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.135 2.152 -9.090 1.00 0.00 H new ATOM 199 N LEU A 13 0.393 1.016 -10.394 1.00 0.00 N ATOM 200 CA LEU A 13 1.214 -0.199 -10.673 1.00 0.00 C ATOM 201 C LEU A 13 0.661 -0.866 -11.951 1.00 0.00 C ATOM 202 O LEU A 13 -0.526 -0.789 -12.193 1.00 0.00 O ATOM 203 CB LEU A 13 1.111 -1.178 -9.493 1.00 0.00 C ATOM 204 CG LEU A 13 1.495 -0.481 -8.177 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.559 -1.521 -7.051 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.867 0.199 -8.317 1.00 0.00 C ATOM 0 H LEU A 13 -0.314 0.912 -9.666 1.00 0.00 H new ATOM 0 HA LEU A 13 2.260 0.075 -10.809 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.095 -1.566 -9.423 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.767 -2.032 -9.663 1.00 0.00 H new ATOM 0 HG LEU A 13 0.745 0.274 -7.944 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.831 -1.030 -6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.585 -1.998 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.307 -2.276 -7.295 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.128 0.689 -7.379 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.622 -0.550 -8.557 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.826 0.941 -9.114 1.00 0.00 H new ATOM 218 N PRO A 14 1.509 -1.493 -12.750 1.00 0.00 N ATOM 219 CA PRO A 14 1.046 -2.143 -13.995 1.00 0.00 C ATOM 220 C PRO A 14 -0.029 -3.199 -13.691 1.00 0.00 C ATOM 221 O PRO A 14 -1.178 -3.053 -14.059 1.00 0.00 O ATOM 222 CB PRO A 14 2.314 -2.794 -14.603 1.00 0.00 C ATOM 223 CG PRO A 14 3.486 -2.551 -13.608 1.00 0.00 C ATOM 224 CD PRO A 14 2.964 -1.613 -12.498 1.00 0.00 C ATOM 0 HA PRO A 14 0.587 -1.433 -14.683 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.159 -3.861 -14.760 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.540 -2.358 -15.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.830 -3.494 -13.183 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.337 -2.103 -14.120 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.160 -2.025 -11.508 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.454 -0.640 -12.541 1.00 0.00 H new ATOM 232 N GLY A 15 0.347 -4.263 -13.038 1.00 0.00 N ATOM 233 CA GLY A 15 -0.634 -5.345 -12.719 1.00 0.00 C ATOM 234 C GLY A 15 -1.950 -4.744 -12.221 1.00 0.00 C ATOM 235 O GLY A 15 -3.017 -5.266 -12.479 1.00 0.00 O ATOM 0 H GLY A 15 1.297 -4.433 -12.708 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.817 -5.952 -13.606 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.219 -6.008 -11.959 1.00 0.00 H new ATOM 239 N LEU A 16 -1.887 -3.654 -11.506 1.00 0.00 N ATOM 240 CA LEU A 16 -3.138 -3.021 -10.983 1.00 0.00 C ATOM 241 C LEU A 16 -3.597 -1.924 -11.968 1.00 0.00 C ATOM 242 O LEU A 16 -2.768 -1.326 -12.623 1.00 0.00 O ATOM 243 CB LEU A 16 -2.827 -2.392 -9.619 1.00 0.00 C ATOM 244 CG LEU A 16 -2.057 -3.395 -8.750 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.921 -2.829 -7.337 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.812 -4.728 -8.696 1.00 0.00 C ATOM 0 H LEU A 16 -1.023 -3.171 -11.259 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.928 -3.764 -10.878 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.238 -1.484 -9.752 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.753 -2.101 -9.122 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.069 -3.564 -9.179 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.375 -3.536 -6.713 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.379 -1.884 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.912 -2.663 -6.915 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.259 -5.435 -8.077 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.802 -4.568 -8.268 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.913 -5.130 -9.704 1.00 0.00 H new ATOM 258 N PRO A 17 -4.894 -1.670 -12.060 1.00 0.00 N ATOM 259 CA PRO A 17 -5.400 -0.630 -12.977 1.00 0.00 C ATOM 260 C PRO A 17 -4.701 0.709 -12.695 1.00 0.00 C ATOM 261 O PRO A 17 -3.822 0.799 -11.861 1.00 0.00 O ATOM 262 CB PRO A 17 -6.920 -0.550 -12.695 1.00 0.00 C ATOM 263 CG PRO A 17 -7.247 -1.608 -11.601 1.00 0.00 C ATOM 264 CD PRO A 17 -5.943 -2.373 -11.287 1.00 0.00 C ATOM 0 HA PRO A 17 -5.205 -0.862 -14.024 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.196 0.449 -12.357 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.490 -0.748 -13.603 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.633 -1.124 -10.704 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.019 -2.294 -11.950 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.724 -2.359 -10.219 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.018 -3.419 -11.583 1.00 0.00 H new ATOM 272 N LYS A 18 -5.092 1.748 -13.390 1.00 0.00 N ATOM 273 CA LYS A 18 -4.464 3.090 -13.179 1.00 0.00 C ATOM 274 C LYS A 18 -5.398 3.964 -12.345 1.00 0.00 C ATOM 275 O LYS A 18 -5.074 5.085 -12.005 1.00 0.00 O ATOM 276 CB LYS A 18 -4.230 3.752 -14.536 1.00 0.00 C ATOM 277 CG LYS A 18 -3.440 2.792 -15.448 1.00 0.00 C ATOM 278 CD LYS A 18 -2.618 3.590 -16.477 1.00 0.00 C ATOM 279 CE LYS A 18 -1.262 3.986 -15.879 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.471 2.756 -15.586 1.00 0.00 N ATOM 0 H LYS A 18 -5.824 1.724 -14.100 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.515 2.972 -12.657 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.184 4.006 -14.998 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.680 4.684 -14.408 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.777 2.170 -14.846 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.127 2.120 -15.963 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.467 2.992 -17.375 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.166 4.483 -16.777 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.718 4.624 -16.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.409 4.563 -14.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.542 2.957 -15.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.648 2.455 -14.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.755 1.997 -16.238 1.00 0.00 H new ATOM 294 N THR A 19 -6.559 3.454 -12.016 1.00 0.00 N ATOM 295 CA THR A 19 -7.542 4.234 -11.200 1.00 0.00 C ATOM 296 C THR A 19 -7.823 3.478 -9.902 1.00 0.00 C ATOM 297 O THR A 19 -8.180 2.317 -9.914 1.00 0.00 O ATOM 298 CB THR A 19 -8.844 4.385 -11.990 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.605 3.190 -11.879 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.518 4.649 -13.460 1.00 0.00 C ATOM 0 H THR A 19 -6.871 2.520 -12.281 1.00 0.00 H new ATOM 0 HA THR A 19 -7.136 5.220 -10.972 1.00 0.00 H new ATOM 0 HB THR A 19 -9.419 5.220 -11.590 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.071 2.503 -11.429 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.444 4.757 -14.024 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.933 5.565 -13.544 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.944 3.814 -13.861 1.00 0.00 H new ATOM 308 N SER A 20 -7.661 4.124 -8.782 1.00 0.00 N ATOM 309 CA SER A 20 -7.915 3.438 -7.486 1.00 0.00 C ATOM 310 C SER A 20 -9.307 2.800 -7.514 1.00 0.00 C ATOM 311 O SER A 20 -9.554 1.800 -6.871 1.00 0.00 O ATOM 312 CB SER A 20 -7.831 4.460 -6.348 1.00 0.00 C ATOM 313 OG SER A 20 -6.806 5.399 -6.640 1.00 0.00 O ATOM 0 H SER A 20 -7.364 5.097 -8.708 1.00 0.00 H new ATOM 0 HA SER A 20 -7.168 2.660 -7.326 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.787 4.971 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.621 3.956 -5.405 1.00 0.00 H new ATOM 0 HG SER A 20 -7.032 6.265 -6.240 1.00 0.00 H new ATOM 319 N ALA A 21 -10.214 3.370 -8.256 1.00 0.00 N ATOM 320 CA ALA A 21 -11.587 2.797 -8.325 1.00 0.00 C ATOM 321 C ALA A 21 -11.503 1.325 -8.730 1.00 0.00 C ATOM 322 O ALA A 21 -12.264 0.499 -8.269 1.00 0.00 O ATOM 323 CB ALA A 21 -12.408 3.565 -9.363 1.00 0.00 C ATOM 0 H ALA A 21 -10.064 4.208 -8.818 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.066 2.880 -7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.413 3.146 -9.414 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.466 4.615 -9.076 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.930 3.482 -10.339 1.00 0.00 H new ATOM 329 N GLY A 22 -10.579 0.991 -9.587 1.00 0.00 N ATOM 330 CA GLY A 22 -10.444 -0.426 -10.021 1.00 0.00 C ATOM 331 C GLY A 22 -9.754 -1.232 -8.919 1.00 0.00 C ATOM 332 O GLY A 22 -10.070 -2.382 -8.689 1.00 0.00 O ATOM 0 H GLY A 22 -9.911 1.639 -10.005 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.426 -0.848 -10.234 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.866 -0.482 -10.944 1.00 0.00 H new ATOM 336 N VAL A 23 -8.815 -0.638 -8.234 1.00 0.00 N ATOM 337 CA VAL A 23 -8.110 -1.375 -7.147 1.00 0.00 C ATOM 338 C VAL A 23 -9.098 -1.685 -6.021 1.00 0.00 C ATOM 339 O VAL A 23 -9.335 -2.830 -5.691 1.00 0.00 O ATOM 340 CB VAL A 23 -6.970 -0.516 -6.600 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.230 -1.290 -5.507 1.00 0.00 C ATOM 342 CG2 VAL A 23 -5.998 -0.178 -7.732 1.00 0.00 C ATOM 0 H VAL A 23 -8.506 0.323 -8.380 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.704 -2.305 -7.544 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.376 0.405 -6.183 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.417 -0.679 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.922 -1.532 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.823 -2.211 -5.925 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.185 0.435 -7.343 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.591 -1.099 -8.149 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.525 0.372 -8.512 1.00 0.00 H new ATOM 352 N ILE A 24 -9.680 -0.676 -5.431 1.00 0.00 N ATOM 353 CA ILE A 24 -10.654 -0.922 -4.331 1.00 0.00 C ATOM 354 C ILE A 24 -11.686 -1.948 -4.801 1.00 0.00 C ATOM 355 O ILE A 24 -12.051 -2.852 -4.075 1.00 0.00 O ATOM 356 CB ILE A 24 -11.347 0.394 -3.958 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.277 1.445 -3.632 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.243 0.181 -2.730 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.934 2.709 -3.068 1.00 0.00 C ATOM 0 H ILE A 24 -9.523 0.305 -5.663 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.136 -1.308 -3.453 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.961 0.733 -4.793 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.568 1.041 -2.909 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.711 1.690 -4.531 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.733 1.119 -2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.998 -0.572 -2.957 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.635 -0.156 -1.890 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.166 3.448 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.625 3.119 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.479 2.460 -2.158 1.00 0.00 H new ATOM 371 N TYR A 25 -12.152 -1.824 -6.014 1.00 0.00 N ATOM 372 CA TYR A 25 -13.150 -2.802 -6.527 1.00 0.00 C ATOM 373 C TYR A 25 -12.532 -4.200 -6.507 1.00 0.00 C ATOM 374 O TYR A 25 -13.179 -5.174 -6.180 1.00 0.00 O ATOM 375 CB TYR A 25 -13.537 -2.433 -7.961 1.00 0.00 C ATOM 376 CG TYR A 25 -14.687 -3.303 -8.410 1.00 0.00 C ATOM 377 CD1 TYR A 25 -14.432 -4.535 -9.043 1.00 0.00 C ATOM 378 CD2 TYR A 25 -16.013 -2.883 -8.195 1.00 0.00 C ATOM 379 CE1 TYR A 25 -15.504 -5.346 -9.461 1.00 0.00 C ATOM 380 CE2 TYR A 25 -17.085 -3.694 -8.613 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.831 -4.926 -9.247 1.00 0.00 C ATOM 382 OH TYR A 25 -17.882 -5.721 -9.657 1.00 0.00 O ATOM 0 H TYR A 25 -11.885 -1.090 -6.669 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.041 -2.784 -5.899 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.820 -1.382 -8.014 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.684 -2.568 -8.626 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.414 -4.857 -9.208 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -16.208 -1.938 -7.709 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.309 -6.291 -9.946 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -18.102 -3.372 -8.448 1.00 0.00 H new ATOM 0 HH TYR A 25 -18.730 -5.284 -9.432 1.00 0.00 H new ATOM 392 N VAL A 26 -11.278 -4.300 -6.850 1.00 0.00 N ATOM 393 CA VAL A 26 -10.602 -5.628 -6.846 1.00 0.00 C ATOM 394 C VAL A 26 -10.330 -6.043 -5.400 1.00 0.00 C ATOM 395 O VAL A 26 -10.284 -7.214 -5.079 1.00 0.00 O ATOM 396 CB VAL A 26 -9.282 -5.526 -7.621 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.454 -6.797 -7.411 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.578 -5.354 -9.115 1.00 0.00 C ATOM 0 H VAL A 26 -10.690 -3.516 -7.134 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.238 -6.374 -7.322 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.720 -4.666 -7.257 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.518 -6.717 -7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.239 -6.920 -6.350 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.015 -7.660 -7.769 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.640 -5.281 -9.666 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.145 -6.213 -9.475 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.160 -4.445 -9.268 1.00 0.00 H new ATOM 408 N ALA A 27 -10.154 -5.093 -4.521 1.00 0.00 N ATOM 409 CA ALA A 27 -9.892 -5.442 -3.098 1.00 0.00 C ATOM 410 C ALA A 27 -10.955 -6.438 -2.632 1.00 0.00 C ATOM 411 O ALA A 27 -10.703 -7.290 -1.805 1.00 0.00 O ATOM 412 CB ALA A 27 -9.960 -4.178 -2.237 1.00 0.00 C ATOM 0 H ALA A 27 -10.180 -4.094 -4.727 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.901 -5.885 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.768 -4.436 -1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.210 -3.465 -2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.951 -3.732 -2.323 1.00 0.00 H new ATOM 418 N LYS A 28 -12.140 -6.341 -3.167 1.00 0.00 N ATOM 419 CA LYS A 28 -13.216 -7.288 -2.767 1.00 0.00 C ATOM 420 C LYS A 28 -12.917 -8.665 -3.367 1.00 0.00 C ATOM 421 O LYS A 28 -13.113 -9.685 -2.737 1.00 0.00 O ATOM 422 CB LYS A 28 -14.566 -6.778 -3.285 1.00 0.00 C ATOM 423 CG LYS A 28 -14.646 -5.262 -3.097 1.00 0.00 C ATOM 424 CD LYS A 28 -14.375 -4.910 -1.633 1.00 0.00 C ATOM 425 CE LYS A 28 -14.804 -3.465 -1.365 1.00 0.00 C ATOM 426 NZ LYS A 28 -14.596 -3.143 0.074 1.00 0.00 N ATOM 0 H LYS A 28 -12.409 -5.647 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.257 -7.364 -1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.682 -7.031 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.381 -7.265 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.919 -4.767 -3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.631 -4.901 -3.392 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.920 -5.589 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.315 -5.033 -1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.227 -2.782 -1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.853 -3.331 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.888 -2.161 0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.165 -3.787 0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.590 -3.255 0.313 1.00 0.00 H new ATOM 440 N LYS A 29 -12.441 -8.697 -4.582 1.00 0.00 N ATOM 441 CA LYS A 29 -12.126 -10.003 -5.228 1.00 0.00 C ATOM 442 C LYS A 29 -10.983 -10.686 -4.471 1.00 0.00 C ATOM 443 O LYS A 29 -10.536 -11.755 -4.836 1.00 0.00 O ATOM 444 CB LYS A 29 -11.709 -9.773 -6.686 1.00 0.00 C ATOM 445 CG LYS A 29 -12.920 -9.305 -7.514 1.00 0.00 C ATOM 446 CD LYS A 29 -12.661 -9.538 -9.007 1.00 0.00 C ATOM 447 CE LYS A 29 -11.555 -8.601 -9.493 1.00 0.00 C ATOM 448 NZ LYS A 29 -11.424 -8.712 -10.974 1.00 0.00 N ATOM 0 H LYS A 29 -12.256 -7.874 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.011 -10.639 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.916 -9.026 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.305 -10.694 -7.107 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.814 -9.847 -7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.108 -8.247 -7.331 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.373 -10.575 -9.178 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.574 -9.363 -9.576 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.786 -7.573 -9.214 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.610 -8.857 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.672 -8.075 -11.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.185 -9.692 -11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.324 -8.447 -11.423 1.00 0.00 H new ATOM 462 N GLN A 30 -10.510 -10.078 -3.417 1.00 0.00 N ATOM 463 CA GLN A 30 -9.398 -10.690 -2.629 1.00 0.00 C ATOM 464 C GLN A 30 -9.501 -10.221 -1.176 1.00 0.00 C ATOM 465 O GLN A 30 -9.842 -10.981 -0.292 1.00 0.00 O ATOM 466 CB GLN A 30 -8.053 -10.254 -3.215 1.00 0.00 C ATOM 467 CG GLN A 30 -7.894 -10.840 -4.621 1.00 0.00 C ATOM 468 CD GLN A 30 -6.434 -10.717 -5.064 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.715 -11.697 -5.104 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.963 -9.549 -5.403 1.00 0.00 N ATOM 0 H GLN A 30 -10.846 -9.181 -3.066 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.471 -11.777 -2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.997 -9.166 -3.254 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.238 -10.592 -2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.200 -11.886 -4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.543 -10.314 -5.321 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.566 -8.727 -5.370 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.992 -9.458 -5.702 1.00 0.00 H new ATOM 479 N GLY A 31 -9.220 -8.969 -0.925 1.00 0.00 N ATOM 480 CA GLY A 31 -9.312 -8.436 0.470 1.00 0.00 C ATOM 481 C GLY A 31 -7.931 -8.431 1.124 1.00 0.00 C ATOM 482 O GLY A 31 -7.753 -8.926 2.219 1.00 0.00 O ATOM 0 H GLY A 31 -8.930 -8.289 -1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.719 -7.425 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.998 -9.047 1.056 1.00 0.00 H new ATOM 486 N TRP A 32 -6.949 -7.870 0.471 1.00 0.00 N ATOM 487 CA TRP A 32 -5.587 -7.831 1.074 1.00 0.00 C ATOM 488 C TRP A 32 -5.683 -7.293 2.503 1.00 0.00 C ATOM 489 O TRP A 32 -6.447 -6.391 2.783 1.00 0.00 O ATOM 490 CB TRP A 32 -4.682 -6.910 0.251 1.00 0.00 C ATOM 491 CG TRP A 32 -4.782 -7.258 -1.199 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.507 -8.472 -1.727 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.145 -6.397 -2.316 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.695 -8.420 -3.098 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.086 -7.163 -3.512 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.525 -5.038 -2.410 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.389 -6.599 -4.760 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.830 -4.466 -3.664 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.762 -5.246 -4.835 1.00 0.00 C ATOM 0 H TRP A 32 -7.031 -7.439 -0.450 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.168 -8.837 1.083 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.971 -5.870 0.405 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.649 -7.007 0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.192 -9.342 -1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.561 -9.213 -3.725 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.582 -4.434 -1.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.336 -7.200 -5.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.117 -3.427 -3.726 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.997 -4.804 -5.792 1.00 0.00 H new ATOM 510 N GLN A 33 -4.916 -7.833 3.411 1.00 0.00 N ATOM 511 CA GLN A 33 -4.968 -7.341 4.819 1.00 0.00 C ATOM 512 C GLN A 33 -4.891 -5.812 4.819 1.00 0.00 C ATOM 513 O GLN A 33 -3.821 -5.237 4.800 1.00 0.00 O ATOM 514 CB GLN A 33 -3.787 -7.913 5.605 1.00 0.00 C ATOM 515 CG GLN A 33 -3.865 -7.443 7.060 1.00 0.00 C ATOM 516 CD GLN A 33 -2.797 -8.161 7.886 1.00 0.00 C ATOM 517 OE1 GLN A 33 -3.104 -9.050 8.656 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.546 -7.812 7.758 1.00 0.00 N ATOM 0 H GLN A 33 -4.257 -8.592 3.240 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.899 -7.662 5.286 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.802 -9.002 5.562 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.848 -7.589 5.157 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.717 -6.364 7.113 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.855 -7.649 7.467 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.288 -7.066 7.112 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.826 -8.285 8.304 1.00 0.00 H new ATOM 527 N ASN A 34 -6.021 -5.151 4.825 1.00 0.00 N ATOM 528 CA ASN A 34 -6.029 -3.655 4.810 1.00 0.00 C ATOM 529 C ASN A 34 -6.280 -3.113 6.222 1.00 0.00 C ATOM 530 O ASN A 34 -7.279 -3.414 6.844 1.00 0.00 O ATOM 531 CB ASN A 34 -7.144 -3.174 3.875 1.00 0.00 C ATOM 532 CG ASN A 34 -8.381 -4.054 4.063 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.508 -5.086 3.435 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.306 -3.686 4.908 1.00 0.00 N ATOM 0 H ASN A 34 -6.944 -5.585 4.840 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.063 -3.292 4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.389 -2.133 4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.808 -3.216 2.839 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.135 -4.265 5.041 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.199 -2.819 5.435 1.00 0.00 H new ATOM 541 N ARG A 35 -5.383 -2.305 6.725 1.00 0.00 N ATOM 542 CA ARG A 35 -5.570 -1.726 8.091 1.00 0.00 C ATOM 543 C ARG A 35 -6.313 -0.392 7.979 1.00 0.00 C ATOM 544 O ARG A 35 -5.879 0.515 7.300 1.00 0.00 O ATOM 545 CB ARG A 35 -4.201 -1.494 8.737 1.00 0.00 C ATOM 546 CG ARG A 35 -4.388 -0.957 10.164 1.00 0.00 C ATOM 547 CD ARG A 35 -3.021 -0.825 10.876 1.00 0.00 C ATOM 548 NE ARG A 35 -3.111 -1.375 12.268 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.103 -1.061 13.062 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.990 -0.177 12.696 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.187 -1.613 14.242 1.00 0.00 N ATOM 0 H ARG A 35 -4.527 -2.020 6.249 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.149 -2.416 8.704 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.636 -2.426 8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.623 -0.785 8.144 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.883 0.013 10.132 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.036 -1.627 10.729 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.256 -1.360 10.314 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.719 0.222 10.909 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.384 -2.007 12.603 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.914 0.275 11.785 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.760 0.062 13.321 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.481 -2.286 14.542 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.958 -1.371 14.864 1.00 0.00 H new ATOM 723 N GLU A 47 -6.007 1.132 4.222 1.00 0.00 N ATOM 724 CA GLU A 47 -4.597 0.920 3.767 1.00 0.00 C ATOM 725 C GLU A 47 -4.456 -0.494 3.198 1.00 0.00 C ATOM 726 O GLU A 47 -5.370 -1.290 3.258 1.00 0.00 O ATOM 727 CB GLU A 47 -3.655 1.079 4.964 1.00 0.00 C ATOM 728 CG GLU A 47 -3.481 2.564 5.288 1.00 0.00 C ATOM 729 CD GLU A 47 -2.617 3.225 4.212 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.609 2.641 3.849 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.978 4.303 3.769 1.00 0.00 O ATOM 0 HA GLU A 47 -4.344 1.650 2.998 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.058 0.553 5.829 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.687 0.630 4.740 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.454 3.052 5.338 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.015 2.681 6.266 1.00 0.00 H new ATOM 738 N TYR A 48 -3.311 -0.811 2.645 1.00 0.00 N ATOM 739 CA TYR A 48 -3.090 -2.176 2.067 1.00 0.00 C ATOM 740 C TYR A 48 -1.712 -2.694 2.492 1.00 0.00 C ATOM 741 O TYR A 48 -0.717 -2.011 2.366 1.00 0.00 O ATOM 742 CB TYR A 48 -3.155 -2.094 0.541 1.00 0.00 C ATOM 743 CG TYR A 48 -4.550 -1.689 0.120 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.627 -2.575 0.317 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.775 -0.429 -0.468 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.927 -2.202 -0.073 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.076 -0.056 -0.858 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.152 -0.942 -0.661 1.00 0.00 C ATOM 749 OH TYR A 48 -8.426 -0.576 -1.043 1.00 0.00 O ATOM 0 H TYR A 48 -2.514 -0.179 2.568 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.860 -2.856 2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.428 -1.370 0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.896 -3.058 0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.455 -3.541 0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.950 0.251 -0.620 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.752 -2.882 0.079 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.248 0.910 -1.308 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.522 0.397 -0.972 1.00 0.00 H new ATOM 759 N ASN A 49 -1.642 -3.898 2.993 1.00 0.00 N ATOM 760 CA ASN A 49 -0.324 -4.449 3.421 1.00 0.00 C ATOM 761 C ASN A 49 0.475 -4.867 2.183 1.00 0.00 C ATOM 762 O ASN A 49 0.079 -5.747 1.444 1.00 0.00 O ATOM 763 CB ASN A 49 -0.548 -5.666 4.321 1.00 0.00 C ATOM 764 CG ASN A 49 0.799 -6.307 4.661 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.838 -5.790 4.300 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.825 -7.417 5.345 1.00 0.00 N ATOM 0 H ASN A 49 -2.438 -4.522 3.124 1.00 0.00 H new ATOM 0 HA ASN A 49 0.229 -3.689 3.973 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.060 -5.366 5.235 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.190 -6.389 3.819 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.718 -7.852 5.577 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.047 -7.850 5.648 1.00 0.00 H new ATOM 773 N ALA A 50 1.595 -4.239 1.949 1.00 0.00 N ATOM 774 CA ALA A 50 2.420 -4.590 0.756 1.00 0.00 C ATOM 775 C ALA A 50 2.740 -6.087 0.759 1.00 0.00 C ATOM 776 O ALA A 50 2.894 -6.698 -0.280 1.00 0.00 O ATOM 777 CB ALA A 50 3.726 -3.794 0.787 1.00 0.00 C ATOM 0 H ALA A 50 1.976 -3.495 2.534 1.00 0.00 H new ATOM 0 HA ALA A 50 1.860 -4.346 -0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.329 -4.050 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.502 -2.727 0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.279 -4.037 1.695 1.00 0.00 H new ATOM 783 N ASN A 51 2.847 -6.683 1.913 1.00 0.00 N ATOM 784 CA ASN A 51 3.165 -8.138 1.970 1.00 0.00 C ATOM 785 C ASN A 51 1.961 -8.947 1.480 1.00 0.00 C ATOM 786 O ASN A 51 2.085 -10.098 1.110 1.00 0.00 O ATOM 787 CB ASN A 51 3.493 -8.534 3.412 1.00 0.00 C ATOM 788 CG ASN A 51 4.715 -7.747 3.890 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.814 -7.966 3.422 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.568 -6.835 4.812 1.00 0.00 N ATOM 0 H ASN A 51 2.728 -6.227 2.818 1.00 0.00 H new ATOM 0 HA ASN A 51 4.024 -8.345 1.332 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.640 -8.331 4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.690 -9.604 3.471 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.376 -6.306 5.140 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.645 -6.651 5.205 1.00 0.00 H new ATOM 797 N SER A 52 0.797 -8.356 1.476 1.00 0.00 N ATOM 798 CA SER A 52 -0.417 -9.089 1.012 1.00 0.00 C ATOM 799 C SER A 52 -0.595 -8.891 -0.497 1.00 0.00 C ATOM 800 O SER A 52 -1.275 -9.654 -1.156 1.00 0.00 O ATOM 801 CB SER A 52 -1.643 -8.549 1.745 1.00 0.00 C ATOM 802 OG SER A 52 -1.582 -8.940 3.111 1.00 0.00 O ATOM 0 H SER A 52 0.634 -7.395 1.775 1.00 0.00 H new ATOM 0 HA SER A 52 -0.302 -10.152 1.224 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.679 -7.462 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.554 -8.932 1.285 1.00 0.00 H new ATOM 0 HG SER A 52 -2.368 -9.482 3.332 1.00 0.00 H new ATOM 808 N LEU A 53 0.010 -7.876 -1.052 1.00 0.00 N ATOM 809 CA LEU A 53 -0.129 -7.637 -2.520 1.00 0.00 C ATOM 810 C LEU A 53 0.581 -8.776 -3.280 1.00 0.00 C ATOM 811 O LEU A 53 1.555 -9.306 -2.783 1.00 0.00 O ATOM 812 CB LEU A 53 0.533 -6.299 -2.876 1.00 0.00 C ATOM 813 CG LEU A 53 -0.145 -5.147 -2.121 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.551 -3.834 -2.492 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.635 -5.063 -2.502 1.00 0.00 C ATOM 0 H LEU A 53 0.593 -7.203 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.183 -7.609 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.593 -6.333 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.465 -6.127 -3.950 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.067 -5.323 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.077 -3.008 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.603 -3.889 -2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.469 -3.669 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.104 -4.242 -1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.727 -4.889 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.130 -5.999 -2.243 1.00 0.00 H new ATOM 827 N PRO A 54 0.100 -9.130 -4.463 1.00 0.00 N ATOM 828 CA PRO A 54 0.739 -10.205 -5.247 1.00 0.00 C ATOM 829 C PRO A 54 2.218 -9.864 -5.482 1.00 0.00 C ATOM 830 O PRO A 54 2.796 -9.054 -4.786 1.00 0.00 O ATOM 831 CB PRO A 54 -0.051 -10.258 -6.577 1.00 0.00 C ATOM 832 CG PRO A 54 -1.143 -9.150 -6.516 1.00 0.00 C ATOM 833 CD PRO A 54 -1.083 -8.515 -5.109 1.00 0.00 C ATOM 0 HA PRO A 54 0.718 -11.170 -4.740 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.614 -10.095 -7.425 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.507 -11.239 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.968 -8.397 -7.284 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.130 -9.574 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.982 -7.431 -5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.993 -8.720 -4.544 1.00 0.00 H new ATOM 841 N VAL A 55 2.830 -10.477 -6.461 1.00 0.00 N ATOM 842 CA VAL A 55 4.268 -10.193 -6.746 1.00 0.00 C ATOM 843 C VAL A 55 4.372 -9.075 -7.784 1.00 0.00 C ATOM 844 O VAL A 55 5.235 -8.222 -7.709 1.00 0.00 O ATOM 845 CB VAL A 55 4.930 -11.454 -7.299 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.438 -11.230 -7.421 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.664 -12.626 -6.352 1.00 0.00 C ATOM 0 H VAL A 55 2.395 -11.164 -7.077 1.00 0.00 H new ATOM 0 HA VAL A 55 4.767 -9.885 -5.827 1.00 0.00 H new ATOM 0 HB VAL A 55 4.517 -11.679 -8.282 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.909 -12.130 -7.816 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.628 -10.395 -8.096 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.853 -11.004 -6.439 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.136 -13.526 -6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.077 -12.400 -5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.589 -12.788 -6.266 1.00 0.00 H new ATOM 857 N GLU A 56 3.504 -9.075 -8.758 1.00 0.00 N ATOM 858 CA GLU A 56 3.556 -8.017 -9.805 1.00 0.00 C ATOM 859 C GLU A 56 3.393 -6.641 -9.157 1.00 0.00 C ATOM 860 O GLU A 56 4.038 -5.685 -9.541 1.00 0.00 O ATOM 861 CB GLU A 56 2.426 -8.243 -10.812 1.00 0.00 C ATOM 862 CG GLU A 56 2.572 -9.629 -11.442 1.00 0.00 C ATOM 863 CD GLU A 56 1.471 -9.836 -12.483 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.616 -9.322 -13.580 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.501 -10.505 -12.166 1.00 0.00 O ATOM 0 H GLU A 56 2.760 -9.763 -8.874 1.00 0.00 H new ATOM 0 HA GLU A 56 4.517 -8.062 -10.317 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.460 -8.158 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.455 -7.476 -11.586 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.552 -9.726 -11.910 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.509 -10.398 -10.672 1.00 0.00 H new ATOM 872 N ALA A 57 2.535 -6.528 -8.180 1.00 0.00 N ATOM 873 CA ALA A 57 2.335 -5.209 -7.515 1.00 0.00 C ATOM 874 C ALA A 57 3.445 -4.976 -6.489 1.00 0.00 C ATOM 875 O ALA A 57 3.941 -3.878 -6.335 1.00 0.00 O ATOM 876 CB ALA A 57 0.978 -5.192 -6.813 1.00 0.00 C ATOM 0 H ALA A 57 1.965 -7.290 -7.814 1.00 0.00 H new ATOM 0 HA ALA A 57 2.366 -4.418 -8.265 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.832 -4.227 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.187 -5.352 -7.546 1.00 0.00 H new ATOM 0 HB3 ALA A 57 0.945 -5.984 -6.065 1.00 0.00 H new ATOM 882 N LYS A 58 3.843 -6.001 -5.784 1.00 0.00 N ATOM 883 CA LYS A 58 4.922 -5.831 -4.771 1.00 0.00 C ATOM 884 C LYS A 58 6.203 -5.367 -5.467 1.00 0.00 C ATOM 885 O LYS A 58 6.732 -4.313 -5.174 1.00 0.00 O ATOM 886 CB LYS A 58 5.177 -7.163 -4.065 1.00 0.00 C ATOM 887 CG LYS A 58 6.144 -6.947 -2.898 1.00 0.00 C ATOM 888 CD LYS A 58 6.498 -8.296 -2.261 1.00 0.00 C ATOM 889 CE LYS A 58 5.242 -8.944 -1.665 1.00 0.00 C ATOM 890 NZ LYS A 58 5.642 -9.913 -0.606 1.00 0.00 N ATOM 0 H LYS A 58 3.468 -6.946 -5.866 1.00 0.00 H new ATOM 0 HA LYS A 58 4.617 -5.086 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.238 -7.579 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.594 -7.885 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.049 -6.452 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.691 -6.291 -2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.937 -8.956 -3.009 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.247 -8.154 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.588 -8.179 -1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.677 -9.454 -2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.792 -10.354 -0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.250 -10.649 -1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.164 -9.414 0.142 1.00 0.00 H new ATOM 904 N ALA A 59 6.705 -6.144 -6.386 1.00 0.00 N ATOM 905 CA ALA A 59 7.950 -5.744 -7.100 1.00 0.00 C ATOM 906 C ALA A 59 7.781 -4.332 -7.665 1.00 0.00 C ATOM 907 O ALA A 59 8.660 -3.500 -7.557 1.00 0.00 O ATOM 908 CB ALA A 59 8.220 -6.723 -8.244 1.00 0.00 C ATOM 0 H ALA A 59 6.307 -7.038 -6.674 1.00 0.00 H new ATOM 0 HA ALA A 59 8.789 -5.760 -6.404 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.131 -6.430 -8.766 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.340 -7.729 -7.841 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.382 -6.709 -8.941 1.00 0.00 H new ATOM 914 N ALA A 60 6.655 -4.054 -8.265 1.00 0.00 N ATOM 915 CA ALA A 60 6.431 -2.696 -8.834 1.00 0.00 C ATOM 916 C ALA A 60 6.347 -1.676 -7.697 1.00 0.00 C ATOM 917 O ALA A 60 6.736 -0.535 -7.843 1.00 0.00 O ATOM 918 CB ALA A 60 5.123 -2.683 -9.627 1.00 0.00 C ATOM 0 H ALA A 60 5.882 -4.708 -8.385 1.00 0.00 H new ATOM 0 HA ALA A 60 7.258 -2.438 -9.495 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.960 -1.689 -10.043 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.181 -3.410 -10.437 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.295 -2.941 -8.967 1.00 0.00 H new ATOM 924 N LEU A 61 5.843 -2.079 -6.565 1.00 0.00 N ATOM 925 CA LEU A 61 5.736 -1.133 -5.419 1.00 0.00 C ATOM 926 C LEU A 61 7.140 -0.688 -5.003 1.00 0.00 C ATOM 927 O LEU A 61 7.459 0.484 -5.014 1.00 0.00 O ATOM 928 CB LEU A 61 5.042 -1.835 -4.244 1.00 0.00 C ATOM 929 CG LEU A 61 4.772 -0.835 -3.099 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.486 -0.046 -3.371 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.619 -1.598 -1.780 1.00 0.00 C ATOM 0 H LEU A 61 5.500 -3.022 -6.383 1.00 0.00 H new ATOM 0 HA LEU A 61 5.152 -0.260 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.103 -2.275 -4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.666 -2.652 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 61 5.611 -0.142 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.309 0.655 -2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.588 0.505 -4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.645 -0.735 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.428 -0.892 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.785 -2.295 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.535 -2.151 -1.571 1.00 0.00 H new