USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0768 (180deg=-0.0768) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -150:sc= 0.712 USER MOD Single : A 16 SER OG : rot 109:sc= 1.25 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= -0.0202 (180deg=-0.223) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -1.61! (180deg=-3.73!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.463 3.106 -1.874 1.00 0.00 N ATOM 2 CA GLY A 1 9.288 4.541 -1.730 1.00 0.00 C ATOM 3 C GLY A 1 8.173 5.115 -2.591 1.00 0.00 C ATOM 4 O GLY A 1 7.624 6.166 -2.268 1.00 0.00 O ATOM 0 H2 GLY A 1 10.238 2.787 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.080 4.769 -0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.224 5.039 -1.985 1.00 0.00 H new ATOM 8 N ILE A 2 7.837 4.446 -3.685 1.00 0.00 N ATOM 9 CA ILE A 2 6.788 4.931 -4.576 1.00 0.00 C ATOM 10 C ILE A 2 5.458 4.256 -4.261 1.00 0.00 C ATOM 11 O ILE A 2 5.366 3.032 -4.281 1.00 0.00 O ATOM 12 CB ILE A 2 7.152 4.675 -6.056 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.495 5.329 -6.401 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.054 5.187 -6.981 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.514 6.833 -6.215 1.00 0.00 C ATOM 0 H ILE A 2 8.272 3.571 -3.977 1.00 0.00 H new ATOM 0 HA ILE A 2 6.695 6.005 -4.416 1.00 0.00 H new ATOM 0 HB ILE A 2 7.245 3.599 -6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.273 4.886 -5.779 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.745 5.098 -7.437 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.333 4.996 -8.017 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.120 4.673 -6.756 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.924 6.259 -6.832 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.498 7.220 -6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.760 7.289 -6.857 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.297 7.074 -5.174 1.00 0.00 H new ATOM 27 N PRO A 3 4.407 5.037 -3.960 1.00 0.00 N ATOM 28 CA PRO A 3 3.087 4.490 -3.641 1.00 0.00 C ATOM 29 C PRO A 3 2.543 3.600 -4.742 1.00 0.00 C ATOM 30 O PRO A 3 2.552 3.964 -5.917 1.00 0.00 O ATOM 31 CB PRO A 3 2.202 5.724 -3.494 1.00 0.00 C ATOM 32 CG PRO A 3 3.144 6.811 -3.146 1.00 0.00 C ATOM 33 CD PRO A 3 4.413 6.508 -3.898 1.00 0.00 C ATOM 0 HA PRO A 3 3.126 3.864 -2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.667 5.942 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.451 5.584 -2.716 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.742 7.783 -3.432 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.324 6.844 -2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.412 6.955 -4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.293 6.888 -3.378 1.00 0.00 H new ATOM 41 N CYS A 4 2.060 2.440 -4.343 1.00 0.00 N ATOM 42 CA CYS A 4 1.492 1.483 -5.268 1.00 0.00 C ATOM 43 C CYS A 4 0.119 1.953 -5.738 1.00 0.00 C ATOM 44 O CYS A 4 -0.456 1.398 -6.671 1.00 0.00 O ATOM 45 CB CYS A 4 1.393 0.116 -4.595 1.00 0.00 C ATOM 46 SG CYS A 4 2.990 -0.476 -3.951 1.00 0.00 S ATOM 0 H CYS A 4 2.051 2.136 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 4 2.139 1.399 -6.141 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.675 0.171 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.005 -0.608 -5.311 1.00 0.00 H new ATOM 51 N GLY A 5 -0.398 2.985 -5.076 1.00 0.00 N ATOM 52 CA GLY A 5 -1.697 3.520 -5.429 1.00 0.00 C ATOM 53 C GLY A 5 -2.787 3.005 -4.516 1.00 0.00 C ATOM 54 O GLY A 5 -3.750 3.713 -4.223 1.00 0.00 O ATOM 0 H GLY A 5 0.063 3.460 -4.300 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.667 4.608 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.931 3.254 -6.460 1.00 0.00 H new ATOM 58 N GLU A 6 -2.626 1.775 -4.055 1.00 0.00 N ATOM 59 CA GLU A 6 -3.586 1.163 -3.165 1.00 0.00 C ATOM 60 C GLU A 6 -3.490 1.772 -1.780 1.00 0.00 C ATOM 61 O GLU A 6 -2.398 2.033 -1.263 1.00 0.00 O ATOM 62 CB GLU A 6 -3.354 -0.336 -3.075 1.00 0.00 C ATOM 63 CG GLU A 6 -3.731 -1.113 -4.324 1.00 0.00 C ATOM 64 CD GLU A 6 -2.866 -2.340 -4.505 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.745 -2.191 -5.029 1.00 0.00 O ATOM 66 OE2 GLU A 6 -3.276 -3.445 -4.079 1.00 0.00 O ATOM 0 H GLU A 6 -1.831 1.180 -4.288 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.582 1.345 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.301 -0.514 -2.857 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.925 -0.728 -2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.778 -1.412 -4.264 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.633 -0.468 -5.197 1.00 0.00 H new ATOM 73 N SER A 7 -4.638 1.981 -1.188 1.00 0.00 N ATOM 74 CA SER A 7 -4.722 2.543 0.144 1.00 0.00 C ATOM 75 C SER A 7 -5.135 1.464 1.136 1.00 0.00 C ATOM 76 O SER A 7 -6.109 0.745 0.918 1.00 0.00 O ATOM 77 CB SER A 7 -5.726 3.690 0.172 1.00 0.00 C ATOM 78 OG SER A 7 -5.553 4.542 -0.947 1.00 0.00 O ATOM 0 H SER A 7 -5.541 1.768 -1.611 1.00 0.00 H new ATOM 0 HA SER A 7 -3.742 2.930 0.425 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.740 3.291 0.176 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.605 4.262 1.092 1.00 0.00 H new ATOM 0 HG SER A 7 -6.209 5.269 -0.909 1.00 0.00 H new ATOM 84 N CYS A 8 -4.398 1.363 2.221 1.00 0.00 N ATOM 85 CA CYS A 8 -4.684 0.380 3.254 1.00 0.00 C ATOM 86 C CYS A 8 -5.415 1.030 4.421 1.00 0.00 C ATOM 87 O CYS A 8 -5.052 0.846 5.581 1.00 0.00 O ATOM 88 CB CYS A 8 -3.388 -0.284 3.725 1.00 0.00 C ATOM 89 SG CYS A 8 -2.016 0.884 4.003 1.00 0.00 S ATOM 0 H CYS A 8 -3.589 1.953 2.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.332 -0.390 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.584 -0.825 4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.079 -1.022 2.984 1.00 0.00 H new ATOM 94 N VAL A 9 -6.444 1.803 4.098 1.00 0.00 N ATOM 95 CA VAL A 9 -7.230 2.494 5.110 1.00 0.00 C ATOM 96 C VAL A 9 -8.127 1.514 5.861 1.00 0.00 C ATOM 97 O VAL A 9 -8.175 1.517 7.089 1.00 0.00 O ATOM 98 CB VAL A 9 -8.104 3.603 4.484 1.00 0.00 C ATOM 99 CG1 VAL A 9 -8.843 4.387 5.561 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.260 4.535 3.626 1.00 0.00 C ATOM 0 H VAL A 9 -6.754 1.967 3.140 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.527 2.951 5.807 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.846 3.126 3.844 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.451 5.162 5.094 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.486 3.712 6.126 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.121 4.849 6.235 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.896 5.308 3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.490 5.000 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.788 3.965 2.825 1.00 0.00 H new ATOM 110 N TRP A 10 -8.844 0.688 5.111 1.00 0.00 N ATOM 111 CA TRP A 10 -9.747 -0.285 5.699 1.00 0.00 C ATOM 112 C TRP A 10 -9.120 -1.675 5.713 1.00 0.00 C ATOM 113 O TRP A 10 -9.121 -2.361 6.733 1.00 0.00 O ATOM 114 CB TRP A 10 -11.060 -0.322 4.916 1.00 0.00 C ATOM 115 CG TRP A 10 -11.708 1.022 4.764 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.495 1.933 3.769 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.661 1.612 5.651 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.271 3.048 3.977 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.995 2.875 5.128 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.269 1.190 6.834 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.910 3.719 5.750 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.177 2.029 7.453 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.491 3.281 6.909 1.00 0.00 C ATOM 0 H TRP A 10 -8.816 0.675 4.091 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.945 0.016 6.728 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.871 -0.739 3.927 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.754 -0.996 5.419 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.816 1.797 2.940 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.303 3.870 3.374 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.034 0.225 7.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.153 4.685 5.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.652 1.714 8.371 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.206 3.913 7.414 1.00 0.00 H new ATOM 134 N ILE A 11 -8.596 -2.086 4.567 1.00 0.00 N ATOM 135 CA ILE A 11 -7.978 -3.389 4.424 1.00 0.00 C ATOM 136 C ILE A 11 -6.620 -3.268 3.743 1.00 0.00 C ATOM 137 O ILE A 11 -6.386 -2.329 2.980 1.00 0.00 O ATOM 138 CB ILE A 11 -8.870 -4.340 3.599 1.00 0.00 C ATOM 139 CG1 ILE A 11 -9.329 -3.660 2.303 1.00 0.00 C ATOM 140 CG2 ILE A 11 -10.063 -4.806 4.422 1.00 0.00 C ATOM 141 CD1 ILE A 11 -10.116 -4.567 1.382 1.00 0.00 C ATOM 0 H ILE A 11 -8.589 -1.525 3.715 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.849 -3.800 5.425 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.282 -5.218 3.331 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.941 -2.794 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.454 -3.287 1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.679 -5.476 3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.710 -5.334 5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.655 -3.943 4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.405 -4.015 0.488 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.500 -5.420 1.098 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.010 -4.920 1.896 1.00 0.00 H new ATOM 153 N PRO A 12 -5.707 -4.215 4.010 1.00 0.00 N ATOM 154 CA PRO A 12 -4.371 -4.214 3.416 1.00 0.00 C ATOM 155 C PRO A 12 -4.420 -4.453 1.910 1.00 0.00 C ATOM 156 O PRO A 12 -5.292 -5.164 1.409 1.00 0.00 O ATOM 157 CB PRO A 12 -3.642 -5.368 4.112 1.00 0.00 C ATOM 158 CG PRO A 12 -4.499 -5.742 5.276 1.00 0.00 C ATOM 159 CD PRO A 12 -5.903 -5.362 4.905 1.00 0.00 C ATOM 0 HA PRO A 12 -3.875 -3.253 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.510 -6.212 3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.648 -5.063 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.427 -6.809 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.180 -5.219 6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.424 -6.179 4.406 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.494 -5.095 5.781 1.00 0.00 H new ATOM 167 N CYS A 13 -3.485 -3.846 1.202 1.00 0.00 N ATOM 168 CA CYS A 13 -3.403 -3.966 -0.245 1.00 0.00 C ATOM 169 C CYS A 13 -3.043 -5.383 -0.668 1.00 0.00 C ATOM 170 O CYS A 13 -2.327 -6.091 0.042 1.00 0.00 O ATOM 171 CB CYS A 13 -2.359 -2.990 -0.766 1.00 0.00 C ATOM 172 SG CYS A 13 -2.564 -1.308 -0.102 1.00 0.00 S ATOM 0 H CYS A 13 -2.761 -3.256 1.612 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.380 -3.733 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.366 -3.358 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.414 -2.954 -1.854 1.00 0.00 H new ATOM 177 N ILE A 14 -3.526 -5.788 -1.831 1.00 0.00 N ATOM 178 CA ILE A 14 -3.239 -7.114 -2.353 1.00 0.00 C ATOM 179 C ILE A 14 -1.785 -7.187 -2.810 1.00 0.00 C ATOM 180 O ILE A 14 -1.119 -8.215 -2.670 1.00 0.00 O ATOM 181 CB ILE A 14 -4.174 -7.470 -3.531 1.00 0.00 C ATOM 182 CG1 ILE A 14 -5.639 -7.324 -3.105 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.900 -8.885 -4.026 1.00 0.00 C ATOM 184 CD1 ILE A 14 -6.630 -7.586 -4.219 1.00 0.00 C ATOM 0 H ILE A 14 -4.120 -5.217 -2.432 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.410 -7.835 -1.554 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.978 -6.779 -4.351 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.839 -8.013 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.797 -6.316 -2.721 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.569 -9.116 -4.855 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.866 -8.959 -4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.069 -9.593 -3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.645 -7.463 -3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.459 -6.880 -5.032 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.501 -8.603 -4.589 1.00 0.00 H new ATOM 196 N SER A 15 -1.298 -6.077 -3.353 1.00 0.00 N ATOM 197 CA SER A 15 0.070 -5.986 -3.844 1.00 0.00 C ATOM 198 C SER A 15 1.102 -6.018 -2.712 1.00 0.00 C ATOM 199 O SER A 15 2.307 -6.005 -2.972 1.00 0.00 O ATOM 200 CB SER A 15 0.237 -4.705 -4.649 1.00 0.00 C ATOM 201 OG SER A 15 -0.031 -3.577 -3.843 1.00 0.00 O ATOM 0 H SER A 15 -1.838 -5.219 -3.465 1.00 0.00 H new ATOM 0 HA SER A 15 0.249 -6.858 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.252 -4.645 -5.043 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.437 -4.716 -5.505 1.00 0.00 H new ATOM 0 HG SER A 15 -0.389 -2.854 -4.400 1.00 0.00 H new ATOM 207 N SER A 16 0.639 -6.054 -1.463 1.00 0.00 N ATOM 208 CA SER A 16 1.543 -6.089 -0.315 1.00 0.00 C ATOM 209 C SER A 16 2.495 -7.280 -0.414 1.00 0.00 C ATOM 210 O SER A 16 3.679 -7.171 -0.105 1.00 0.00 O ATOM 211 CB SER A 16 0.753 -6.159 0.992 1.00 0.00 C ATOM 212 OG SER A 16 -0.161 -5.081 1.093 1.00 0.00 O ATOM 0 H SER A 16 -0.352 -6.060 -1.221 1.00 0.00 H new ATOM 0 HA SER A 16 2.130 -5.171 -0.320 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.213 -7.104 1.044 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.440 -6.138 1.838 1.00 0.00 H new ATOM 0 HG SER A 16 -1.075 -5.416 0.980 1.00 0.00 H new ATOM 218 N ALA A 17 1.968 -8.412 -0.869 1.00 0.00 N ATOM 219 CA ALA A 17 2.765 -9.624 -1.029 1.00 0.00 C ATOM 220 C ALA A 17 3.780 -9.469 -2.158 1.00 0.00 C ATOM 221 O ALA A 17 4.787 -10.170 -2.205 1.00 0.00 O ATOM 222 CB ALA A 17 1.862 -10.820 -1.287 1.00 0.00 C ATOM 0 H ALA A 17 0.989 -8.516 -1.134 1.00 0.00 H new ATOM 0 HA ALA A 17 3.315 -9.793 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.470 -11.717 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.182 -10.951 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.286 -10.651 -2.197 1.00 0.00 H new ATOM 228 N ILE A 18 3.496 -8.546 -3.063 1.00 0.00 N ATOM 229 CA ILE A 18 4.366 -8.282 -4.200 1.00 0.00 C ATOM 230 C ILE A 18 5.560 -7.430 -3.781 1.00 0.00 C ATOM 231 O ILE A 18 6.635 -7.502 -4.375 1.00 0.00 O ATOM 232 CB ILE A 18 3.596 -7.579 -5.342 1.00 0.00 C ATOM 233 CG1 ILE A 18 2.357 -8.392 -5.736 1.00 0.00 C ATOM 234 CG2 ILE A 18 4.493 -7.356 -6.553 1.00 0.00 C ATOM 235 CD1 ILE A 18 2.669 -9.791 -6.228 1.00 0.00 C ATOM 0 H ILE A 18 2.661 -7.961 -3.032 1.00 0.00 H new ATOM 0 HA ILE A 18 4.727 -9.243 -4.566 1.00 0.00 H new ATOM 0 HB ILE A 18 3.272 -6.604 -4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.691 -8.460 -4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.816 -7.856 -6.516 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.925 -6.860 -7.340 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.340 -6.732 -6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.857 -8.316 -6.918 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.741 -10.301 -6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.309 -9.733 -7.109 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.182 -10.347 -5.443 1.00 0.00 H new ATOM 247 N GLY A 19 5.362 -6.625 -2.751 1.00 0.00 N ATOM 248 CA GLY A 19 6.430 -5.773 -2.266 1.00 0.00 C ATOM 249 C GLY A 19 5.920 -4.506 -1.612 1.00 0.00 C ATOM 250 O GLY A 19 6.661 -3.822 -0.906 1.00 0.00 O ATOM 0 H GLY A 19 4.482 -6.545 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.034 -6.329 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.084 -5.509 -3.097 1.00 0.00 H new ATOM 254 N CYS A 20 4.658 -4.177 -1.858 1.00 0.00 N ATOM 255 CA CYS A 20 4.067 -2.974 -1.290 1.00 0.00 C ATOM 256 C CYS A 20 3.922 -3.092 0.220 1.00 0.00 C ATOM 257 O CYS A 20 3.559 -4.139 0.747 1.00 0.00 O ATOM 258 CB CYS A 20 2.706 -2.695 -1.914 1.00 0.00 C ATOM 259 SG CYS A 20 2.758 -2.477 -3.721 1.00 0.00 S ATOM 0 H CYS A 20 4.027 -4.724 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 20 4.738 -2.144 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.032 -3.518 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.286 -1.797 -1.461 1.00 0.00 H new ATOM 264 N SER A 21 4.206 -2.007 0.906 1.00 0.00 N ATOM 265 CA SER A 21 4.109 -1.965 2.351 1.00 0.00 C ATOM 266 C SER A 21 3.147 -0.864 2.775 1.00 0.00 C ATOM 267 O SER A 21 3.249 0.270 2.297 1.00 0.00 O ATOM 268 CB SER A 21 5.487 -1.710 2.963 1.00 0.00 C ATOM 269 OG SER A 21 6.472 -2.541 2.377 1.00 0.00 O ATOM 0 H SER A 21 4.510 -1.131 0.481 1.00 0.00 H new ATOM 0 HA SER A 21 3.734 -2.925 2.706 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.761 -0.664 2.824 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.449 -1.890 4.037 1.00 0.00 H new ATOM 0 HG SER A 21 7.343 -2.355 2.786 1.00 0.00 H new ATOM 275 N CYS A 22 2.224 -1.196 3.664 1.00 0.00 N ATOM 276 CA CYS A 22 1.249 -0.229 4.151 1.00 0.00 C ATOM 277 C CYS A 22 1.942 0.857 4.968 1.00 0.00 C ATOM 278 O CYS A 22 2.658 0.563 5.927 1.00 0.00 O ATOM 279 CB CYS A 22 0.188 -0.933 5.003 1.00 0.00 C ATOM 280 SG CYS A 22 -1.095 0.178 5.665 1.00 0.00 S ATOM 0 H CYS A 22 2.128 -2.129 4.064 1.00 0.00 H new ATOM 0 HA CYS A 22 0.762 0.236 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.291 -1.705 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.681 -1.437 5.834 1.00 0.00 H new ATOM 285 N LYS A 23 1.742 2.110 4.576 1.00 0.00 N ATOM 286 CA LYS A 23 2.355 3.241 5.264 1.00 0.00 C ATOM 287 C LYS A 23 1.386 4.416 5.306 1.00 0.00 C ATOM 288 O LYS A 23 1.027 4.969 4.269 1.00 0.00 O ATOM 289 CB LYS A 23 3.650 3.666 4.557 1.00 0.00 C ATOM 290 CG LYS A 23 4.694 2.564 4.467 1.00 0.00 C ATOM 291 CD LYS A 23 5.917 3.004 3.680 1.00 0.00 C ATOM 292 CE LYS A 23 6.908 1.863 3.514 1.00 0.00 C ATOM 293 NZ LYS A 23 7.338 1.301 4.825 1.00 0.00 N ATOM 0 H LYS A 23 1.157 2.369 3.782 1.00 0.00 H new ATOM 0 HA LYS A 23 2.594 2.934 6.282 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.408 4.006 3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.079 4.517 5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.996 2.268 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.255 1.686 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.610 3.367 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.400 3.837 4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.455 1.075 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.782 2.219 2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.133 0.647 4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.637 2.074 5.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.544 0.789 5.260 1.00 0.00 H new ATOM 307 N SER A 24 0.971 4.791 6.512 1.00 0.00 N ATOM 308 CA SER A 24 0.047 5.903 6.709 1.00 0.00 C ATOM 309 C SER A 24 -1.241 5.711 5.901 1.00 0.00 C ATOM 310 O SER A 24 -1.799 6.672 5.358 1.00 0.00 O ATOM 311 CB SER A 24 0.732 7.214 6.331 1.00 0.00 C ATOM 312 OG SER A 24 1.879 7.432 7.134 1.00 0.00 O ATOM 0 H SER A 24 1.264 4.335 7.376 1.00 0.00 H new ATOM 0 HA SER A 24 -0.232 5.936 7.762 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.018 7.190 5.279 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.034 8.043 6.453 1.00 0.00 H new ATOM 0 HG SER A 24 2.304 8.276 6.875 1.00 0.00 H new ATOM 318 N LYS A 25 -1.700 4.457 5.846 1.00 0.00 N ATOM 319 CA LYS A 25 -2.920 4.066 5.127 1.00 0.00 C ATOM 320 C LYS A 25 -2.703 4.045 3.614 1.00 0.00 C ATOM 321 O LYS A 25 -3.661 3.968 2.848 1.00 0.00 O ATOM 322 CB LYS A 25 -4.093 4.992 5.464 1.00 0.00 C ATOM 323 CG LYS A 25 -4.472 5.008 6.936 1.00 0.00 C ATOM 324 CD LYS A 25 -5.417 6.158 7.263 1.00 0.00 C ATOM 325 CE LYS A 25 -4.695 7.504 7.315 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.217 7.956 5.975 1.00 0.00 N ATOM 0 H LYS A 25 -1.231 3.675 6.304 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.164 3.056 5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.841 6.006 5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.961 4.687 4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.945 4.062 7.200 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.571 5.094 7.543 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.207 6.201 6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.898 5.969 8.223 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.367 8.256 7.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.845 7.429 7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.291 8.991 5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.225 7.671 5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.802 7.521 5.233 1.00 0.00 H new ATOM 340 N VAL A 26 -1.449 4.087 3.190 1.00 0.00 N ATOM 341 CA VAL A 26 -1.116 4.046 1.772 1.00 0.00 C ATOM 342 C VAL A 26 0.009 3.045 1.545 1.00 0.00 C ATOM 343 O VAL A 26 1.032 3.094 2.215 1.00 0.00 O ATOM 344 CB VAL A 26 -0.654 5.420 1.231 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.515 5.382 -0.284 1.00 0.00 C ATOM 346 CG2 VAL A 26 -1.598 6.534 1.649 1.00 0.00 C ATOM 0 H VAL A 26 -0.641 4.150 3.810 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.022 3.756 1.240 1.00 0.00 H new ATOM 0 HB VAL A 26 0.322 5.631 1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.189 6.358 -0.644 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.221 4.628 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.477 5.133 -0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.240 7.483 1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.596 6.330 1.260 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.637 6.589 2.737 1.00 0.00 H new ATOM 356 N CYS A 27 -0.176 2.136 0.614 1.00 0.00 N ATOM 357 CA CYS A 27 0.845 1.143 0.327 1.00 0.00 C ATOM 358 C CYS A 27 1.901 1.704 -0.619 1.00 0.00 C ATOM 359 O CYS A 27 1.582 2.197 -1.698 1.00 0.00 O ATOM 360 CB CYS A 27 0.206 -0.114 -0.257 1.00 0.00 C ATOM 361 SG CYS A 27 -0.853 -0.996 0.932 1.00 0.00 S ATOM 0 H CYS A 27 -1.018 2.060 0.043 1.00 0.00 H new ATOM 0 HA CYS A 27 1.342 0.879 1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.387 0.159 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.991 -0.786 -0.603 1.00 0.00 H new ATOM 366 N TYR A 28 3.157 1.624 -0.202 1.00 0.00 N ATOM 367 CA TYR A 28 4.271 2.110 -0.993 1.00 0.00 C ATOM 368 C TYR A 28 5.167 0.951 -1.386 1.00 0.00 C ATOM 369 O TYR A 28 5.270 -0.036 -0.662 1.00 0.00 O ATOM 370 CB TYR A 28 5.114 3.119 -0.215 1.00 0.00 C ATOM 371 CG TYR A 28 4.442 4.441 0.095 1.00 0.00 C ATOM 372 CD1 TYR A 28 3.301 4.518 0.876 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.979 5.621 -0.383 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.716 5.733 1.172 1.00 0.00 C ATOM 375 CE2 TYR A 28 4.401 6.843 -0.098 1.00 0.00 C ATOM 376 CZ TYR A 28 3.270 6.893 0.683 1.00 0.00 C ATOM 377 OH TYR A 28 2.690 8.106 0.974 1.00 0.00 O ATOM 0 H TYR A 28 3.429 1.220 0.694 1.00 0.00 H new ATOM 0 HA TYR A 28 3.856 2.597 -1.875 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.420 2.660 0.725 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.022 3.319 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.860 3.610 1.261 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.870 5.587 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.827 5.772 1.785 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.834 7.753 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 28 3.206 8.825 0.553 1.00 0.00 H new ATOM 387 N ARG A 29 5.828 1.092 -2.509 1.00 0.00 N ATOM 388 CA ARG A 29 6.744 0.080 -3.001 1.00 0.00 C ATOM 389 C ARG A 29 8.050 0.754 -3.379 1.00 0.00 C ATOM 390 O ARG A 29 8.102 1.521 -4.340 1.00 0.00 O ATOM 391 CB ARG A 29 6.150 -0.637 -4.211 1.00 0.00 C ATOM 392 CG ARG A 29 6.940 -1.851 -4.667 1.00 0.00 C ATOM 393 CD ARG A 29 6.390 -2.405 -5.973 1.00 0.00 C ATOM 394 NE ARG A 29 4.940 -2.611 -5.917 1.00 0.00 N ATOM 395 CZ ARG A 29 4.204 -3.055 -6.936 1.00 0.00 C ATOM 396 NH1 ARG A 29 4.783 -3.368 -8.092 1.00 0.00 N ATOM 397 NH2 ARG A 29 2.888 -3.185 -6.797 1.00 0.00 N ATOM 0 H ARG A 29 5.749 1.911 -3.112 1.00 0.00 H new ATOM 0 HA ARG A 29 6.921 -0.663 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.133 -0.949 -3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.080 0.069 -5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.988 -1.579 -4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.904 -2.622 -3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.627 -1.719 -6.786 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.882 -3.351 -6.201 1.00 0.00 H new ATOM 0 HE ARG A 29 4.463 -2.401 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.792 -3.269 -8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.218 -3.708 -8.870 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.443 -2.945 -5.911 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.324 -3.525 -7.576 1.00 0.00 H new ATOM 411 N ASN A 30 9.088 0.484 -2.598 1.00 0.00 N ATOM 412 CA ASN A 30 10.405 1.078 -2.818 1.00 0.00 C ATOM 413 C ASN A 30 10.307 2.606 -2.774 1.00 0.00 C ATOM 414 O ASN A 30 10.972 3.313 -3.527 1.00 0.00 O ATOM 415 CB ASN A 30 11.002 0.610 -4.154 1.00 0.00 C ATOM 416 CG ASN A 30 12.493 0.881 -4.255 1.00 0.00 C ATOM 417 OD1 ASN A 30 13.280 0.383 -3.453 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.892 1.671 -5.240 1.00 0.00 N ATOM 0 H ASN A 30 9.044 -0.148 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 30 11.071 0.747 -2.021 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.822 -0.458 -4.274 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.489 1.114 -4.973 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.883 1.885 -5.353 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.208 2.066 -5.886 1.00 0.00 H new