USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 1 GLU N :NH3+ -160:sc= 0.726 (180deg=0.345) USER MOD Single : A 6 THR OG1 : rot 176:sc= 0.789 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00349 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= 1.19 (180deg=0.998) USER MOD Single : A 18 LYS NZ :NH3+ -123:sc= 1.07 (180deg=-0.321) USER MOD Single : A 19 THR OG1 : rot 105:sc= 1.52 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00381 USER MOD Single : A 22 ASN : amide:sc= 0.165 K(o=0.17,f=-7!) USER MOD Single : A 27 ASN : amide:sc= 0.0949 X(o=0.095,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.453 X(o=-0.45,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.779 9.226 -6.489 1.00 25.00 N ATOM 2 CA GLU A 1 -17.218 9.515 -6.194 1.00 25.00 C ATOM 3 C GLU A 1 -17.639 8.909 -4.856 1.00 25.00 C ATOM 4 O GLU A 1 -18.500 9.450 -4.188 1.00 25.00 O ATOM 5 CB GLU A 1 -18.126 9.032 -7.355 1.00 25.00 C ATOM 6 CG GLU A 1 -18.816 7.636 -7.210 1.00 25.00 C ATOM 7 CD GLU A 1 -17.838 6.489 -7.247 1.00 25.00 C ATOM 8 OE1 GLU A 1 -16.643 6.636 -7.277 1.00 25.00 O ATOM 9 OE2 GLU A 1 -18.402 5.327 -7.209 1.00 25.00 O ATOM 0 H1 GLU A 1 -15.427 9.903 -7.196 1.00 25.00 H new ATOM 0 H2 GLU A 1 -15.221 9.315 -5.616 1.00 25.00 H new ATOM 0 H3 GLU A 1 -15.688 8.259 -6.860 1.00 25.00 H new ATOM 0 HA GLU A 1 -17.338 10.595 -6.110 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -18.907 9.778 -7.502 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -17.526 9.016 -8.265 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -19.368 7.605 -6.271 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -19.544 7.512 -8.012 1.00 25.00 H new ATOM 18 N ALA A 2 -17.021 7.802 -4.466 1.00 25.00 N ATOM 19 CA ALA A 2 -17.303 7.136 -3.203 1.00 25.00 C ATOM 20 C ALA A 2 -16.022 6.368 -2.915 1.00 25.00 C ATOM 21 O ALA A 2 -15.134 6.346 -3.770 1.00 25.00 O ATOM 22 CB ALA A 2 -18.497 6.173 -3.355 1.00 25.00 C ATOM 0 H ALA A 2 -16.304 7.338 -5.023 1.00 25.00 H new ATOM 0 HA ALA A 2 -17.572 7.827 -2.404 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -18.694 5.684 -2.401 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -19.379 6.733 -3.664 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -18.263 5.420 -4.108 1.00 25.00 H new ATOM 28 N ALA A 3 -15.932 5.721 -1.764 1.00 25.00 N ATOM 29 CA ALA A 3 -14.797 4.854 -1.481 1.00 25.00 C ATOM 30 C ALA A 3 -14.969 3.610 -2.361 1.00 25.00 C ATOM 31 O ALA A 3 -16.064 3.067 -2.452 1.00 25.00 O ATOM 32 CB ALA A 3 -14.770 4.473 0.006 1.00 25.00 C ATOM 0 H ALA A 3 -16.623 5.778 -1.016 1.00 25.00 H new ATOM 0 HA ALA A 3 -13.853 5.355 -1.697 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -13.915 3.825 0.200 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -14.686 5.376 0.611 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -15.690 3.948 0.264 1.00 25.00 H new ATOM 38 N VAL A 4 -13.898 3.194 -3.022 1.00 25.00 N ATOM 39 CA VAL A 4 -13.947 2.055 -3.953 1.00 25.00 C ATOM 40 C VAL A 4 -12.914 0.985 -3.612 1.00 25.00 C ATOM 41 O VAL A 4 -12.782 -0.011 -4.315 1.00 25.00 O ATOM 42 CB VAL A 4 -13.732 2.520 -5.431 1.00 25.00 C ATOM 43 CG1 VAL A 4 -14.882 3.438 -5.879 1.00 25.00 C ATOM 44 CG2 VAL A 4 -12.382 3.257 -5.592 1.00 25.00 C ATOM 0 H VAL A 4 -12.977 3.624 -2.936 1.00 25.00 H new ATOM 0 HA VAL A 4 -14.941 1.621 -3.849 1.00 25.00 H new ATOM 0 HB VAL A 4 -13.718 1.630 -6.061 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -14.716 3.752 -6.910 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -15.826 2.898 -5.812 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -14.919 4.316 -5.234 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -12.259 3.569 -6.629 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -12.367 4.134 -4.945 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -11.567 2.588 -5.315 1.00 25.00 H new ATOM 54 N CYS A 5 -12.140 1.205 -2.560 1.00 25.00 N ATOM 55 CA CYS A 5 -11.073 0.272 -2.222 1.00 25.00 C ATOM 56 C CYS A 5 -11.618 -0.930 -1.460 1.00 25.00 C ATOM 57 O CYS A 5 -12.457 -0.792 -0.573 1.00 25.00 O ATOM 58 CB CYS A 5 -10.027 0.969 -1.355 1.00 25.00 C ATOM 59 SG CYS A 5 -9.248 2.397 -2.176 1.00 25.00 S ATOM 0 H CYS A 5 -12.227 2.006 -1.935 1.00 25.00 H new ATOM 0 HA CYS A 5 -10.622 -0.071 -3.153 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -10.496 1.302 -0.429 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -9.255 0.250 -1.081 1.00 25.00 H new ATOM 64 N THR A 6 -11.095 -2.098 -1.784 1.00 25.00 N ATOM 65 CA THR A 6 -11.449 -3.336 -1.118 1.00 25.00 C ATOM 66 C THR A 6 -10.423 -3.628 -0.029 1.00 25.00 C ATOM 67 O THR A 6 -9.344 -3.037 -0.006 1.00 25.00 O ATOM 68 CB THR A 6 -11.409 -4.479 -2.132 1.00 25.00 C ATOM 69 OG1 THR A 6 -10.138 -4.458 -2.785 1.00 25.00 O ATOM 70 CG2 THR A 6 -12.488 -4.317 -3.191 1.00 25.00 C ATOM 0 H THR A 6 -10.405 -2.214 -2.526 1.00 25.00 H new ATOM 0 HA THR A 6 -12.446 -3.246 -0.686 1.00 25.00 H new ATOM 0 HB THR A 6 -11.575 -5.417 -1.603 1.00 25.00 H new ATOM 0 HG1 THR A 6 -10.071 -5.222 -3.396 1.00 25.00 H new ATOM 0 HG21 THR A 6 -12.433 -5.146 -3.897 1.00 25.00 H new ATOM 0 HG22 THR A 6 -13.468 -4.312 -2.714 1.00 25.00 H new ATOM 0 HG23 THR A 6 -12.338 -3.377 -3.723 1.00 25.00 H new ATOM 78 N THR A 7 -10.724 -4.585 0.836 1.00 25.00 N ATOM 79 CA THR A 7 -9.796 -5.008 1.888 1.00 25.00 C ATOM 80 C THR A 7 -8.887 -6.132 1.391 1.00 25.00 C ATOM 81 O THR A 7 -8.400 -6.949 2.165 1.00 25.00 O ATOM 82 CB THR A 7 -10.579 -5.510 3.118 1.00 25.00 C ATOM 83 OG1 THR A 7 -11.491 -6.529 2.702 1.00 25.00 O ATOM 84 CG2 THR A 7 -11.390 -4.383 3.745 1.00 25.00 C ATOM 0 H THR A 7 -11.610 -5.090 0.834 1.00 25.00 H new ATOM 0 HA THR A 7 -9.187 -4.147 2.162 1.00 25.00 H new ATOM 0 HB THR A 7 -9.864 -5.890 3.848 1.00 25.00 H new ATOM 0 HG1 THR A 7 -11.992 -6.856 3.478 1.00 25.00 H new ATOM 0 HG21 THR A 7 -11.933 -4.763 4.610 1.00 25.00 H new ATOM 0 HG22 THR A 7 -10.719 -3.584 4.060 1.00 25.00 H new ATOM 0 HG23 THR A 7 -12.099 -3.995 3.014 1.00 25.00 H new ATOM 92 N GLU A 8 -8.696 -6.187 0.081 1.00 25.00 N ATOM 93 CA GLU A 8 -7.873 -7.225 -0.537 1.00 25.00 C ATOM 94 C GLU A 8 -6.401 -7.045 -0.161 1.00 25.00 C ATOM 95 O GLU A 8 -5.860 -5.938 -0.208 1.00 25.00 O ATOM 96 CB GLU A 8 -8.064 -7.261 -2.064 1.00 25.00 C ATOM 97 CG GLU A 8 -7.357 -6.151 -2.826 1.00 25.00 C ATOM 98 CD GLU A 8 -7.802 -6.059 -4.258 1.00 25.00 C ATOM 99 OE1 GLU A 8 -8.944 -6.172 -4.614 1.00 25.00 O ATOM 100 OE2 GLU A 8 -6.841 -5.838 -5.081 1.00 25.00 O ATOM 0 H GLU A 8 -9.100 -5.523 -0.580 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.203 -8.189 -0.149 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -7.708 -8.221 -2.437 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -9.131 -7.209 -2.283 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -7.544 -5.199 -2.330 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -6.281 -6.322 -2.794 1.00 25.00 H new ATOM 107 N TRP A 9 -5.786 -8.124 0.287 1.00 25.00 N ATOM 108 CA TRP A 9 -4.368 -8.119 0.639 1.00 25.00 C ATOM 109 C TRP A 9 -3.556 -7.863 -0.629 1.00 25.00 C ATOM 110 O TRP A 9 -3.488 -8.706 -1.516 1.00 25.00 O ATOM 111 CB TRP A 9 -3.983 -9.469 1.261 1.00 25.00 C ATOM 112 CG TRP A 9 -2.509 -9.624 1.566 1.00 25.00 C ATOM 113 CD1 TRP A 9 -1.645 -10.519 1.015 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.716 -8.862 2.501 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.396 -10.407 1.541 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.390 -9.393 2.455 1.00 25.00 C ATOM 117 CE3 TRP A 9 -1.980 -7.774 3.356 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.662 -8.870 3.231 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -0.921 -7.243 4.135 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.389 -7.803 4.066 1.00 25.00 C ATOM 0 H TRP A 9 -6.246 -9.025 0.418 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.162 -7.336 1.369 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.548 -9.603 2.184 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.286 -10.266 0.583 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -1.918 -11.233 0.252 1.00 25.00 H new ATOM 0 HE1 TRP A 9 0.406 -10.986 1.293 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -2.972 -7.352 3.417 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.655 -9.291 3.175 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.109 -6.404 4.789 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.179 -7.388 4.675 1.00 25.00 H new ATOM 131 N ASP A 10 -3.020 -6.661 -0.741 1.00 25.00 N ATOM 132 CA ASP A 10 -2.217 -6.262 -1.887 1.00 25.00 C ATOM 133 C ASP A 10 -1.005 -5.498 -1.366 1.00 25.00 C ATOM 134 O ASP A 10 -0.950 -4.265 -1.471 1.00 25.00 O ATOM 135 CB ASP A 10 -3.063 -5.363 -2.798 1.00 25.00 C ATOM 136 CG ASP A 10 -2.307 -4.866 -3.996 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.433 -5.696 -4.446 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.490 -3.787 -4.490 1.00 25.00 O ATOM 0 H ASP A 10 -3.129 -5.930 -0.038 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.888 -7.130 -2.459 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.940 -5.917 -3.133 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.424 -4.510 -2.224 1.00 25.00 H new ATOM 143 N PRO A 11 -0.040 -6.209 -0.765 1.00 25.00 N ATOM 144 CA PRO A 11 1.039 -5.465 -0.118 1.00 25.00 C ATOM 145 C PRO A 11 1.938 -4.744 -1.087 1.00 25.00 C ATOM 146 O PRO A 11 2.313 -5.267 -2.141 1.00 25.00 O ATOM 147 CB PRO A 11 1.796 -6.547 0.658 1.00 25.00 C ATOM 148 CG PRO A 11 1.500 -7.810 -0.067 1.00 25.00 C ATOM 149 CD PRO A 11 0.082 -7.656 -0.515 1.00 25.00 C ATOM 0 HA PRO A 11 0.655 -4.663 0.513 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.867 -6.344 0.678 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.462 -6.598 1.694 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.172 -7.949 -0.914 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.620 -8.678 0.581 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.121 -8.238 -1.414 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.620 -7.993 0.248 1.00 25.00 H new ATOM 157 N VAL A 12 2.290 -3.529 -0.710 1.00 25.00 N ATOM 158 CA VAL A 12 3.211 -2.700 -1.472 1.00 25.00 C ATOM 159 C VAL A 12 4.093 -2.025 -0.440 1.00 25.00 C ATOM 160 O VAL A 12 3.711 -1.923 0.728 1.00 25.00 O ATOM 161 CB VAL A 12 2.466 -1.638 -2.336 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.674 -2.320 -3.468 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.510 -0.793 -1.481 1.00 25.00 C ATOM 0 H VAL A 12 1.943 -3.084 0.140 1.00 25.00 H new ATOM 0 HA VAL A 12 3.784 -3.303 -2.176 1.00 25.00 H new ATOM 0 HB VAL A 12 3.221 -0.980 -2.767 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.161 -1.563 -4.060 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.359 -2.877 -4.107 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.941 -3.003 -3.039 1.00 25.00 H new ATOM 0 HG21 VAL A 12 1.006 -0.062 -2.113 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.769 -1.442 -1.015 1.00 25.00 H new ATOM 0 HG23 VAL A 12 2.076 -0.274 -0.707 1.00 25.00 H new ATOM 173 N CYS A 13 5.264 -1.577 -0.855 1.00 25.00 N ATOM 174 CA CYS A 13 6.202 -0.924 0.045 1.00 25.00 C ATOM 175 C CYS A 13 6.383 0.504 -0.431 1.00 25.00 C ATOM 176 O CYS A 13 6.771 0.732 -1.578 1.00 25.00 O ATOM 177 CB CYS A 13 7.541 -1.655 0.020 1.00 25.00 C ATOM 178 SG CYS A 13 8.736 -1.072 1.262 1.00 25.00 S ATOM 0 H CYS A 13 5.592 -1.654 -1.818 1.00 25.00 H new ATOM 0 HA CYS A 13 5.823 -0.939 1.067 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.364 -2.719 0.175 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.982 -1.547 -0.971 1.00 25.00 H new ATOM 183 N GLY A 14 6.092 1.464 0.432 1.00 25.00 N ATOM 184 CA GLY A 14 6.243 2.862 0.063 1.00 25.00 C ATOM 185 C GLY A 14 7.698 3.276 0.113 1.00 25.00 C ATOM 186 O GLY A 14 8.524 2.549 0.656 1.00 25.00 O ATOM 0 H GLY A 14 5.754 1.304 1.381 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.849 3.023 -0.940 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.659 3.487 0.739 1.00 25.00 H new ATOM 190 N LYS A 15 8.022 4.454 -0.405 1.00 25.00 N ATOM 191 CA LYS A 15 9.408 4.957 -0.394 1.00 25.00 C ATOM 192 C LYS A 15 9.927 5.248 1.011 1.00 25.00 C ATOM 193 O LYS A 15 11.121 5.361 1.218 1.00 25.00 O ATOM 194 CB LYS A 15 9.543 6.200 -1.279 1.00 25.00 C ATOM 195 CG LYS A 15 9.276 5.909 -2.761 1.00 25.00 C ATOM 196 CD LYS A 15 9.671 7.066 -3.672 1.00 25.00 C ATOM 197 CE LYS A 15 11.172 7.057 -3.995 1.00 25.00 C ATOM 198 NZ LYS A 15 11.548 5.898 -4.885 1.00 25.00 N ATOM 0 H LYS A 15 7.350 5.086 -0.840 1.00 25.00 H new ATOM 0 HA LYS A 15 10.027 4.157 -0.800 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.847 6.964 -0.933 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.547 6.611 -1.170 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.827 5.016 -3.056 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.217 5.690 -2.898 1.00 25.00 H new ATOM 0 HD2 LYS A 15 9.100 7.009 -4.599 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.409 8.010 -3.194 1.00 25.00 H new ATOM 0 HE2 LYS A 15 11.444 7.993 -4.483 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.743 7.003 -3.068 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 12.501 6.052 -5.272 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.537 5.018 -4.332 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.865 5.824 -5.666 1.00 25.00 H new ATOM 212 N ASP A 16 9.029 5.258 1.987 1.00 25.00 N ATOM 213 CA ASP A 16 9.424 5.382 3.396 1.00 25.00 C ATOM 214 C ASP A 16 9.926 4.033 3.928 1.00 25.00 C ATOM 215 O ASP A 16 10.282 3.911 5.095 1.00 25.00 O ATOM 216 CB ASP A 16 8.245 5.867 4.256 1.00 25.00 C ATOM 217 CG ASP A 16 7.881 7.300 3.982 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.471 7.998 3.208 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.843 7.702 4.643 1.00 25.00 O ATOM 0 H ASP A 16 8.023 5.182 1.836 1.00 25.00 H new ATOM 0 HA ASP A 16 10.227 6.117 3.457 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.378 5.233 4.068 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.499 5.756 5.310 1.00 25.00 H new ATOM 224 N GLY A 17 9.935 3.016 3.073 1.00 25.00 N ATOM 225 CA GLY A 17 10.444 1.708 3.444 1.00 25.00 C ATOM 226 C GLY A 17 9.472 0.858 4.233 1.00 25.00 C ATOM 227 O GLY A 17 9.892 -0.077 4.891 1.00 25.00 O ATOM 0 H GLY A 17 9.593 3.077 2.114 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.725 1.171 2.538 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.353 1.839 4.031 1.00 25.00 H new ATOM 231 N LYS A 18 8.186 1.200 4.217 1.00 25.00 N ATOM 232 CA LYS A 18 7.193 0.482 5.031 1.00 25.00 C ATOM 233 C LYS A 18 6.071 -0.110 4.194 1.00 25.00 C ATOM 234 O LYS A 18 5.694 0.446 3.157 1.00 25.00 O ATOM 235 CB LYS A 18 6.595 1.413 6.098 1.00 25.00 C ATOM 236 CG LYS A 18 7.636 2.123 7.002 1.00 25.00 C ATOM 237 CD LYS A 18 8.527 1.140 7.796 1.00 25.00 C ATOM 238 CE LYS A 18 10.009 1.527 7.698 1.00 25.00 C ATOM 239 NZ LYS A 18 10.890 0.317 7.824 1.00 25.00 N ATOM 0 H LYS A 18 7.804 1.962 3.657 1.00 25.00 H new ATOM 0 HA LYS A 18 7.722 -0.342 5.510 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.990 2.171 5.600 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.922 0.833 6.730 1.00 25.00 H new ATOM 0 HG2 LYS A 18 8.270 2.759 6.384 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.114 2.776 7.702 1.00 25.00 H new ATOM 0 HD2 LYS A 18 8.220 1.131 8.842 1.00 25.00 H new ATOM 0 HD3 LYS A 18 8.387 0.129 7.414 1.00 25.00 H new ATOM 0 HE2 LYS A 18 10.197 2.021 6.745 1.00 25.00 H new ATOM 0 HE3 LYS A 18 10.254 2.243 8.482 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 11.552 0.451 8.615 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 10.303 -0.523 8.002 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 11.426 0.184 6.942 1.00 25.00 H new ATOM 253 N THR A 19 5.559 -1.241 4.652 1.00 25.00 N ATOM 254 CA THR A 19 4.482 -1.958 3.973 1.00 25.00 C ATOM 255 C THR A 19 3.125 -1.338 4.241 1.00 25.00 C ATOM 256 O THR A 19 2.777 -1.047 5.381 1.00 25.00 O ATOM 257 CB THR A 19 4.413 -3.426 4.464 1.00 25.00 C ATOM 258 OG1 THR A 19 5.663 -4.054 4.211 1.00 25.00 O ATOM 259 CG2 THR A 19 3.343 -4.235 3.732 1.00 25.00 C ATOM 0 H THR A 19 5.878 -1.693 5.509 1.00 25.00 H new ATOM 0 HA THR A 19 4.707 -1.905 2.908 1.00 25.00 H new ATOM 0 HB THR A 19 4.169 -3.400 5.526 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.156 -4.152 5.052 1.00 25.00 H new ATOM 0 HG21 THR A 19 3.335 -5.256 4.113 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.367 -3.779 3.896 1.00 25.00 H new ATOM 0 HG23 THR A 19 3.563 -4.247 2.665 1.00 25.00 H new ATOM 267 N TYR A 20 2.332 -1.225 3.189 1.00 25.00 N ATOM 268 CA TYR A 20 0.934 -0.842 3.303 1.00 25.00 C ATOM 269 C TYR A 20 0.144 -2.052 2.844 1.00 25.00 C ATOM 270 O TYR A 20 0.555 -2.737 1.909 1.00 25.00 O ATOM 271 CB TYR A 20 0.658 0.385 2.457 1.00 25.00 C ATOM 272 CG TYR A 20 1.249 1.622 3.089 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.613 1.947 2.922 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.455 2.454 3.897 1.00 25.00 C ATOM 275 CE1 TYR A 20 3.171 3.089 3.550 1.00 25.00 C ATOM 276 CE2 TYR A 20 1.010 3.594 4.531 1.00 25.00 C ATOM 277 CZ TYR A 20 2.365 3.899 4.350 1.00 25.00 C ATOM 278 OH TYR A 20 2.914 4.993 4.969 1.00 25.00 O ATOM 0 H TYR A 20 2.639 -1.396 2.231 1.00 25.00 H new ATOM 0 HA TYR A 20 0.654 -0.569 4.320 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.077 0.246 1.460 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.418 0.513 2.335 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.239 1.317 2.308 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.591 2.222 4.037 1.00 25.00 H new ATOM 0 HE1 TYR A 20 4.214 3.330 3.410 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.390 4.225 5.151 1.00 25.00 H new ATOM 0 HH TYR A 20 2.224 5.455 5.489 1.00 25.00 H new ATOM 288 N SER A 21 -0.921 -2.372 3.570 1.00 25.00 N ATOM 289 CA SER A 21 -1.664 -3.612 3.347 1.00 25.00 C ATOM 290 C SER A 21 -2.233 -3.709 1.940 1.00 25.00 C ATOM 291 O SER A 21 -2.012 -4.698 1.258 1.00 25.00 O ATOM 292 CB SER A 21 -2.789 -3.726 4.373 1.00 25.00 C ATOM 293 OG SER A 21 -3.471 -2.487 4.504 1.00 25.00 O ATOM 0 H SER A 21 -1.292 -1.790 4.321 1.00 25.00 H new ATOM 0 HA SER A 21 -0.962 -4.438 3.464 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.490 -4.503 4.068 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.380 -4.026 5.338 1.00 25.00 H new ATOM 0 HG SER A 21 -4.190 -2.577 5.164 1.00 25.00 H new ATOM 299 N ASN A 22 -3.020 -2.724 1.535 1.00 25.00 N ATOM 300 CA ASN A 22 -3.380 -2.565 0.126 1.00 25.00 C ATOM 301 C ASN A 22 -2.677 -1.334 -0.472 1.00 25.00 C ATOM 302 O ASN A 22 -2.216 -0.439 0.256 1.00 25.00 O ATOM 303 CB ASN A 22 -4.908 -2.575 -0.090 1.00 25.00 C ATOM 304 CG ASN A 22 -5.617 -1.493 0.667 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.037 -0.491 1.003 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.879 -1.677 0.915 1.00 25.00 N ATOM 0 H ASN A 22 -3.423 -2.022 2.156 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.016 -3.433 -0.424 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.119 -2.464 -1.154 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.305 -3.543 0.214 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.411 -0.961 1.409 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.337 -2.538 0.616 1.00 25.00 H new ATOM 313 N LEU A 23 -2.695 -1.233 -1.795 1.00 25.00 N ATOM 314 CA LEU A 23 -2.193 -0.048 -2.497 1.00 25.00 C ATOM 315 C LEU A 23 -3.022 1.199 -2.149 1.00 25.00 C ATOM 316 O LEU A 23 -2.535 2.321 -2.208 1.00 25.00 O ATOM 317 CB LEU A 23 -2.247 -0.306 -4.011 1.00 25.00 C ATOM 318 CG LEU A 23 -1.776 0.819 -4.955 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.311 1.176 -4.738 1.00 25.00 C ATOM 320 CD2 LEU A 23 -1.987 0.380 -6.402 1.00 25.00 C ATOM 0 H LEU A 23 -3.054 -1.962 -2.412 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.166 0.137 -2.183 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -1.646 -1.191 -4.220 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.277 -0.551 -4.271 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.365 1.709 -4.735 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.025 1.972 -5.425 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.167 1.513 -3.711 1.00 25.00 H new ATOM 0 HD13 LEU A 23 0.309 0.298 -4.922 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -1.656 1.171 -7.074 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -1.411 -0.525 -6.595 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.045 0.180 -6.571 1.00 25.00 H new ATOM 332 N CYS A 24 -4.269 0.998 -1.754 1.00 25.00 N ATOM 333 CA CYS A 24 -5.133 2.118 -1.388 1.00 25.00 C ATOM 334 C CYS A 24 -4.578 2.873 -0.177 1.00 25.00 C ATOM 335 O CYS A 24 -4.486 4.090 -0.201 1.00 25.00 O ATOM 336 CB CYS A 24 -6.548 1.616 -1.095 1.00 25.00 C ATOM 337 SG CYS A 24 -7.778 2.942 -0.898 1.00 25.00 S ATOM 0 H CYS A 24 -4.706 0.080 -1.678 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.166 2.810 -2.230 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.864 0.959 -1.905 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.528 1.015 -0.186 1.00 25.00 H new ATOM 342 N TRP A 25 -4.167 2.165 0.865 1.00 25.00 N ATOM 343 CA TRP A 25 -3.615 2.827 2.046 1.00 25.00 C ATOM 344 C TRP A 25 -2.285 3.497 1.738 1.00 25.00 C ATOM 345 O TRP A 25 -1.978 4.533 2.313 1.00 25.00 O ATOM 346 CB TRP A 25 -3.454 1.849 3.211 1.00 25.00 C ATOM 347 CG TRP A 25 -4.775 1.420 3.795 1.00 25.00 C ATOM 348 CD1 TRP A 25 -5.264 0.159 3.893 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.792 2.267 4.374 1.00 25.00 C ATOM 350 NE1 TRP A 25 -6.499 0.137 4.469 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.865 1.418 4.778 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.906 3.657 4.592 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -8.039 1.918 5.377 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.088 4.164 5.195 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.142 3.284 5.579 1.00 25.00 C ATOM 0 H TRP A 25 -4.203 1.147 0.921 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.327 3.598 2.340 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.909 0.969 2.869 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.851 2.314 3.990 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.738 -0.722 3.555 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -7.059 -0.698 4.641 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.107 4.325 4.305 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.838 1.253 5.671 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.189 5.226 5.364 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.034 3.689 6.034 1.00 25.00 H new ATOM 366 N LEU A 26 -1.531 2.955 0.789 1.00 25.00 N ATOM 367 CA LEU A 26 -0.293 3.605 0.350 1.00 25.00 C ATOM 368 C LEU A 26 -0.644 4.972 -0.254 1.00 25.00 C ATOM 369 O LEU A 26 -0.035 5.994 0.080 1.00 25.00 O ATOM 370 CB LEU A 26 0.430 2.705 -0.673 1.00 25.00 C ATOM 371 CG LEU A 26 1.776 3.117 -1.302 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.573 4.016 -2.518 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.702 3.777 -0.314 1.00 25.00 C ATOM 0 H LEU A 26 -1.747 2.080 0.312 1.00 25.00 H new ATOM 0 HA LEU A 26 0.381 3.757 1.193 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.589 1.741 -0.190 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.266 2.539 -1.495 1.00 25.00 H new ATOM 0 HG LEU A 26 2.252 2.192 -1.627 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.542 4.287 -2.936 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.989 3.485 -3.270 1.00 25.00 H new ATOM 0 HD13 LEU A 26 1.042 4.919 -2.218 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.634 4.046 -0.812 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.230 4.676 0.082 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.913 3.088 0.503 1.00 25.00 H new ATOM 385 N ASN A 27 -1.668 4.992 -1.099 1.00 25.00 N ATOM 386 CA ASN A 27 -2.124 6.230 -1.729 1.00 25.00 C ATOM 387 C ASN A 27 -2.642 7.233 -0.702 1.00 25.00 C ATOM 388 O ASN A 27 -2.337 8.412 -0.780 1.00 25.00 O ATOM 389 CB ASN A 27 -3.240 5.932 -2.736 1.00 25.00 C ATOM 390 CG ASN A 27 -3.653 7.155 -3.514 1.00 25.00 C ATOM 391 OD1 ASN A 27 -2.977 7.558 -4.442 1.00 25.00 O ATOM 392 ND2 ASN A 27 -4.764 7.741 -3.152 1.00 25.00 N ATOM 0 H ASN A 27 -2.201 4.164 -1.366 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.264 6.667 -2.237 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -2.904 5.160 -3.429 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.105 5.531 -2.208 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -5.092 8.567 -3.653 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -5.303 7.373 -2.368 1.00 25.00 H new ATOM 399 N GLU A 28 -3.423 6.766 0.263 1.00 25.00 N ATOM 400 CA GLU A 28 -3.992 7.664 1.273 1.00 25.00 C ATOM 401 C GLU A 28 -2.924 8.233 2.202 1.00 25.00 C ATOM 402 O GLU A 28 -3.092 9.316 2.746 1.00 25.00 O ATOM 403 CB GLU A 28 -5.063 6.955 2.113 1.00 25.00 C ATOM 404 CG GLU A 28 -6.283 6.486 1.317 1.00 25.00 C ATOM 405 CD GLU A 28 -6.829 7.552 0.409 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.234 8.612 1.035 1.00 25.00 O ATOM 407 OE2 GLU A 28 -6.878 7.439 -0.788 1.00 25.00 O ATOM 0 H GLU A 28 -3.678 5.784 0.372 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.450 8.487 0.724 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.611 6.093 2.603 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.396 7.631 2.900 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.011 5.613 0.723 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -7.063 6.170 2.009 1.00 25.00 H new ATOM 414 N ALA A 29 -1.826 7.510 2.370 1.00 25.00 N ATOM 415 CA ALA A 29 -0.722 7.982 3.198 1.00 25.00 C ATOM 416 C ALA A 29 0.134 9.003 2.435 1.00 25.00 C ATOM 417 O ALA A 29 0.929 9.721 3.032 1.00 25.00 O ATOM 418 CB ALA A 29 0.122 6.803 3.645 1.00 25.00 C ATOM 0 H ALA A 29 -1.675 6.595 1.945 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.130 8.480 4.078 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.946 7.159 4.263 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.493 6.113 4.223 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.521 6.289 2.771 1.00 25.00 H new ATOM 424 N GLY A 30 -0.044 9.066 1.122 1.00 25.00 N ATOM 425 CA GLY A 30 0.645 10.060 0.313 1.00 25.00 C ATOM 426 C GLY A 30 2.100 9.740 0.036 1.00 25.00 C ATOM 427 O GLY A 30 2.877 10.621 -0.329 1.00 25.00 O ATOM 0 H GLY A 30 -0.657 8.443 0.597 1.00 25.00 H new ATOM 0 HA2 GLY A 30 0.121 10.164 -0.637 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.587 11.025 0.817 1.00 25.00 H new ATOM 431 N VAL A 31 2.485 8.486 0.204 1.00 25.00 N ATOM 432 CA VAL A 31 3.860 8.077 -0.050 1.00 25.00 C ATOM 433 C VAL A 31 3.926 7.529 -1.456 1.00 25.00 C ATOM 434 O VAL A 31 3.027 6.828 -1.899 1.00 25.00 O ATOM 435 CB VAL A 31 4.348 6.952 0.911 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.848 7.095 1.180 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.572 6.967 2.226 1.00 25.00 C ATOM 0 H VAL A 31 1.869 7.735 0.514 1.00 25.00 H new ATOM 0 HA VAL A 31 4.496 8.949 0.101 1.00 25.00 H new ATOM 0 HB VAL A 31 4.164 5.995 0.424 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.174 6.302 1.853 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.395 7.021 0.240 1.00 25.00 H new ATOM 0 HG13 VAL A 31 6.045 8.064 1.639 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.937 6.170 2.873 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.712 7.928 2.720 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.512 6.814 2.025 1.00 25.00 H new ATOM 447 N GLY A 32 5.019 7.801 -2.143 1.00 25.00 N ATOM 448 CA GLY A 32 5.235 7.184 -3.437 1.00 25.00 C ATOM 449 C GLY A 32 5.491 5.704 -3.217 1.00 25.00 C ATOM 450 O GLY A 32 5.943 5.307 -2.139 1.00 25.00 O ATOM 0 H GLY A 32 5.758 8.433 -1.835 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.365 7.329 -4.078 1.00 25.00 H new ATOM 0 HA3 GLY A 32 6.083 7.646 -3.942 1.00 25.00 H new ATOM 454 N LEU A 33 5.226 4.888 -4.224 1.00 25.00 N ATOM 455 CA LEU A 33 5.496 3.453 -4.148 1.00 25.00 C ATOM 456 C LEU A 33 6.968 3.229 -4.474 1.00 25.00 C ATOM 457 O LEU A 33 7.510 3.887 -5.360 1.00 25.00 O ATOM 458 CB LEU A 33 4.609 2.709 -5.159 1.00 25.00 C ATOM 459 CG LEU A 33 4.747 1.174 -5.193 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.376 0.540 -5.359 1.00 25.00 C ATOM 461 CD2 LEU A 33 5.658 0.711 -6.338 1.00 25.00 C ATOM 0 H LEU A 33 4.822 5.192 -5.110 1.00 25.00 H new ATOM 0 HA LEU A 33 5.276 3.074 -3.150 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.569 2.954 -4.946 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.829 3.094 -6.155 1.00 25.00 H new ATOM 0 HG LEU A 33 5.197 0.861 -4.251 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.477 -0.545 -5.383 1.00 25.00 H new ATOM 0 HD12 LEU A 33 2.739 0.827 -4.522 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.927 0.883 -6.291 1.00 25.00 H new ATOM 0 HD21 LEU A 33 5.730 -0.377 -6.329 1.00 25.00 H new ATOM 0 HD22 LEU A 33 5.241 1.039 -7.290 1.00 25.00 H new ATOM 0 HD23 LEU A 33 6.651 1.142 -6.210 1.00 25.00 H new ATOM 473 N ASP A 34 7.602 2.287 -3.788 1.00 25.00 N ATOM 474 CA ASP A 34 8.980 1.904 -4.102 1.00 25.00 C ATOM 475 C ASP A 34 9.009 0.465 -4.610 1.00 25.00 C ATOM 476 O ASP A 34 9.445 0.201 -5.724 1.00 25.00 O ATOM 477 CB ASP A 34 9.871 2.036 -2.863 1.00 25.00 C ATOM 478 CG ASP A 34 11.322 2.302 -3.217 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.584 3.299 -3.921 1.00 25.00 O ATOM 480 OD2 ASP A 34 12.204 1.544 -2.769 1.00 25.00 O ATOM 0 H ASP A 34 7.188 1.772 -3.011 1.00 25.00 H new ATOM 0 HA ASP A 34 9.361 2.571 -4.875 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.499 2.846 -2.236 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.806 1.122 -2.273 1.00 25.00 H new ATOM 485 N HIS A 35 8.535 -0.468 -3.792 1.00 25.00 N ATOM 486 CA HIS A 35 8.435 -1.873 -4.204 1.00 25.00 C ATOM 487 C HIS A 35 6.980 -2.279 -4.333 1.00 25.00 C ATOM 488 O HIS A 35 6.126 -1.762 -3.615 1.00 25.00 O ATOM 489 CB HIS A 35 9.130 -2.809 -3.201 1.00 25.00 C ATOM 490 CG HIS A 35 10.437 -2.286 -2.690 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.943 -2.585 -1.422 1.00 25.00 N ATOM 492 CD2 HIS A 35 11.363 -1.460 -3.242 1.00 25.00 C ATOM 493 CE1 HIS A 35 12.090 -1.936 -1.257 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.355 -1.255 -2.338 1.00 25.00 N ATOM 0 H HIS A 35 8.214 -0.283 -2.842 1.00 25.00 H new ATOM 0 HA HIS A 35 8.935 -1.965 -5.168 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.463 -2.980 -2.356 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.297 -3.776 -3.676 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.318 -1.037 -4.235 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.705 -1.967 -0.370 1.00 25.00 H new ATOM 0 HE2 HIS A 35 13.174 -0.665 -2.481 1.00 25.00 H new ATOM 502 N GLU A 36 6.730 -3.318 -5.106 1.00 25.00 N ATOM 503 CA GLU A 36 5.470 -4.040 -5.002 1.00 25.00 C ATOM 504 C GLU A 36 5.849 -5.194 -4.082 1.00 25.00 C ATOM 505 O GLU A 36 7.011 -5.600 -4.069 1.00 25.00 O ATOM 506 CB GLU A 36 4.989 -4.539 -6.364 1.00 25.00 C ATOM 507 CG GLU A 36 4.569 -3.407 -7.304 1.00 25.00 C ATOM 508 CD GLU A 36 3.989 -3.915 -8.593 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.838 -5.076 -8.839 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.657 -2.970 -9.415 1.00 25.00 O ATOM 0 H GLU A 36 7.374 -3.681 -5.808 1.00 25.00 H new ATOM 0 HA GLU A 36 4.644 -3.433 -4.631 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.784 -5.117 -6.834 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.146 -5.215 -6.220 1.00 25.00 H new ATOM 0 HG2 GLU A 36 3.835 -2.776 -6.803 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.433 -2.779 -7.521 1.00 25.00 H new ATOM 517 N GLY A 37 4.917 -5.669 -3.277 1.00 25.00 N ATOM 518 CA GLY A 37 5.237 -6.671 -2.275 1.00 25.00 C ATOM 519 C GLY A 37 5.588 -6.000 -0.961 1.00 25.00 C ATOM 520 O GLY A 37 5.795 -4.787 -0.898 1.00 25.00 O ATOM 0 H GLY A 37 3.939 -5.380 -3.296 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.388 -7.341 -2.135 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.073 -7.282 -2.615 1.00 25.00 H new ATOM 524 N GLU A 38 5.615 -6.786 0.102 1.00 25.00 N ATOM 525 CA GLU A 38 5.879 -6.270 1.445 1.00 25.00 C ATOM 526 C GLU A 38 7.379 -6.086 1.711 1.00 25.00 C ATOM 527 O GLU A 38 8.224 -6.647 1.018 1.00 25.00 O ATOM 528 CB GLU A 38 5.268 -7.204 2.505 1.00 25.00 C ATOM 529 CG GLU A 38 5.294 -8.684 2.149 1.00 25.00 C ATOM 530 CD GLU A 38 4.937 -9.558 3.314 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.957 -9.401 3.977 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.789 -10.510 3.529 1.00 25.00 O ATOM 0 H GLU A 38 5.457 -7.793 0.065 1.00 25.00 H new ATOM 0 HA GLU A 38 5.411 -5.288 1.511 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.803 -7.062 3.444 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.234 -6.905 2.678 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.598 -8.871 1.331 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.288 -8.951 1.789 1.00 25.00 H new ATOM 539 N CYS A 39 7.680 -5.305 2.737 1.00 25.00 N ATOM 540 CA CYS A 39 9.039 -4.999 3.172 1.00 25.00 C ATOM 541 C CYS A 39 8.975 -4.839 4.697 1.00 25.00 C ATOM 542 O CYS A 39 7.915 -5.062 5.285 1.00 25.00 O ATOM 543 CB CYS A 39 9.508 -3.706 2.502 1.00 25.00 C ATOM 544 SG CYS A 39 8.411 -2.298 2.836 1.00 25.00 S ATOM 0 H CYS A 39 6.967 -4.852 3.308 1.00 25.00 H new ATOM 0 HA CYS A 39 9.745 -5.783 2.899 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.513 -3.467 2.849 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.571 -3.863 1.425 1.00 25.00 H new ATOM 549 N LEU A 40 10.075 -4.450 5.329 1.00 25.00 N ATOM 550 CA LEU A 40 10.111 -4.264 6.784 1.00 25.00 C ATOM 551 C LEU A 40 10.419 -2.808 7.101 1.00 25.00 C ATOM 552 O LEU A 40 11.430 -2.293 6.580 1.00 25.00 O ATOM 553 CB LEU A 40 11.161 -5.214 7.400 1.00 25.00 C ATOM 554 CG LEU A 40 11.290 -5.336 8.934 1.00 25.00 C ATOM 555 CD1 LEU A 40 12.044 -4.162 9.555 1.00 25.00 C ATOM 556 CD2 LEU A 40 9.925 -5.487 9.603 1.00 25.00 C ATOM 557 OXT LEU A 40 9.637 -2.191 7.852 1.00 25.00 O ATOM 0 H LEU A 40 10.960 -4.255 4.860 1.00 25.00 H new ATOM 0 HA LEU A 40 9.141 -4.507 7.218 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.961 -6.213 7.012 1.00 25.00 H new ATOM 0 HB3 LEU A 40 12.135 -4.912 7.016 1.00 25.00 H new ATOM 0 HG LEU A 40 11.873 -6.239 9.113 1.00 25.00 H new ATOM 0 HD11 LEU A 40 12.105 -4.299 10.635 1.00 25.00 H new ATOM 0 HD12 LEU A 40 13.050 -4.114 9.138 1.00 25.00 H new ATOM 0 HD13 LEU A 40 11.516 -3.234 9.337 1.00 25.00 H new ATOM 0 HD21 LEU A 40 10.056 -5.570 10.682 1.00 25.00 H new ATOM 0 HD22 LEU A 40 9.311 -4.615 9.378 1.00 25.00 H new ATOM 0 HD23 LEU A 40 9.433 -6.384 9.227 1.00 25.00 H new TER 569 LEU A 40