USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 91:sc= 1.18 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 1.04 USER MOD Set 1.3: A 37 HIS : no HD1:sc= -6.14! K(o=-3.9!,f=-1.7) USER MOD Set 2.1: A 17 SER OG : rot 7:sc= 0.509! USER MOD Set 2.2: A 31 HIS : no HD1:sc= -0.0482 X(o=0.46,f=0.39) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 30:sc= 0.306 USER MOD Single : A 3 SER OG : rot -59:sc= 0.167 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.12 K(o=-1.1,f=-1.6!) USER MOD Single : A 34 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00372 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -8.01! C(o=-8!,f=-14!) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0152 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.646 -6.486 -15.803 1.00 0.00 N ATOM 2 CA GLY A 1 -6.732 -5.448 -15.365 1.00 0.00 C ATOM 3 C GLY A 1 -5.928 -4.862 -16.509 1.00 0.00 C ATOM 4 O GLY A 1 -4.733 -5.127 -16.636 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.172 -6.854 -14.984 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.315 -6.091 -16.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.108 -7.259 -16.245 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.297 -4.653 -14.877 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.051 -5.859 -14.620 1.00 0.00 H new ATOM 8 N SER A 2 -6.585 -4.064 -17.345 1.00 0.00 N ATOM 9 CA SER A 2 -5.926 -3.443 -18.488 1.00 0.00 C ATOM 10 C SER A 2 -5.634 -1.971 -18.213 1.00 0.00 C ATOM 11 O SER A 2 -6.537 -1.196 -17.899 1.00 0.00 O ATOM 12 CB SER A 2 -6.794 -3.578 -19.739 1.00 0.00 C ATOM 13 OG SER A 2 -8.047 -2.941 -19.562 1.00 0.00 O ATOM 0 H SER A 2 -7.574 -3.832 -17.252 1.00 0.00 H new ATOM 0 HA SER A 2 -4.980 -3.958 -18.654 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.277 -3.140 -20.593 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.948 -4.633 -19.967 1.00 0.00 H new ATOM 0 HG SER A 2 -7.945 -2.183 -18.949 1.00 0.00 H new ATOM 19 N SER A 3 -4.366 -1.593 -18.334 1.00 0.00 N ATOM 20 CA SER A 3 -3.953 -0.215 -18.094 1.00 0.00 C ATOM 21 C SER A 3 -4.245 0.198 -16.655 1.00 0.00 C ATOM 22 O SER A 3 -4.715 1.305 -16.398 1.00 0.00 O ATOM 23 CB SER A 3 -4.670 0.729 -19.063 1.00 0.00 C ATOM 24 OG SER A 3 -4.060 2.009 -19.070 1.00 0.00 O ATOM 0 H SER A 3 -3.607 -2.221 -18.597 1.00 0.00 H new ATOM 0 HA SER A 3 -2.878 -0.149 -18.260 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.651 0.308 -20.068 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.718 0.823 -18.777 1.00 0.00 H new ATOM 0 HG SER A 3 -4.080 2.386 -18.166 1.00 0.00 H new ATOM 30 N GLY A 4 -3.962 -0.703 -15.719 1.00 0.00 N ATOM 31 CA GLY A 4 -4.200 -0.414 -14.317 1.00 0.00 C ATOM 32 C GLY A 4 -4.715 -1.620 -13.557 1.00 0.00 C ATOM 33 O GLY A 4 -4.381 -2.759 -13.883 1.00 0.00 O ATOM 0 H GLY A 4 -3.573 -1.627 -15.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.274 -0.067 -13.858 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.921 0.399 -14.234 1.00 0.00 H new ATOM 37 N SER A 5 -5.532 -1.370 -12.538 1.00 0.00 N ATOM 38 CA SER A 5 -6.090 -2.445 -11.725 1.00 0.00 C ATOM 39 C SER A 5 -7.145 -1.906 -10.763 1.00 0.00 C ATOM 40 O SER A 5 -7.172 -0.715 -10.458 1.00 0.00 O ATOM 41 CB SER A 5 -4.982 -3.149 -10.941 1.00 0.00 C ATOM 42 OG SER A 5 -5.395 -4.437 -10.517 1.00 0.00 O ATOM 0 H SER A 5 -5.822 -0.434 -12.256 1.00 0.00 H new ATOM 0 HA SER A 5 -6.564 -3.163 -12.393 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.091 -3.236 -11.563 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.708 -2.548 -10.074 1.00 0.00 H new ATOM 0 HG SER A 5 -4.668 -4.866 -10.020 1.00 0.00 H new ATOM 48 N SER A 6 -8.013 -2.794 -10.289 1.00 0.00 N ATOM 49 CA SER A 6 -9.072 -2.409 -9.365 1.00 0.00 C ATOM 50 C SER A 6 -8.638 -2.625 -7.918 1.00 0.00 C ATOM 51 O SER A 6 -8.859 -1.774 -7.058 1.00 0.00 O ATOM 52 CB SER A 6 -10.345 -3.209 -9.651 1.00 0.00 C ATOM 53 OG SER A 6 -10.931 -2.813 -10.878 1.00 0.00 O ATOM 0 H SER A 6 -8.003 -3.785 -10.530 1.00 0.00 H new ATOM 0 HA SER A 6 -9.277 -1.348 -9.510 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.110 -4.273 -9.683 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.059 -3.065 -8.840 1.00 0.00 H new ATOM 0 HG SER A 6 -11.742 -3.340 -11.039 1.00 0.00 H new ATOM 59 N GLY A 7 -8.017 -3.772 -7.659 1.00 0.00 N ATOM 60 CA GLY A 7 -7.559 -4.080 -6.316 1.00 0.00 C ATOM 61 C GLY A 7 -7.273 -5.557 -6.127 1.00 0.00 C ATOM 62 O GLY A 7 -8.099 -6.403 -6.467 1.00 0.00 O ATOM 0 H GLY A 7 -7.823 -4.493 -8.354 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.656 -3.508 -6.103 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.314 -3.764 -5.596 1.00 0.00 H new ATOM 66 N GLU A 8 -6.100 -5.867 -5.584 1.00 0.00 N ATOM 67 CA GLU A 8 -5.707 -7.251 -5.353 1.00 0.00 C ATOM 68 C GLU A 8 -5.310 -7.468 -3.895 1.00 0.00 C ATOM 69 O GLU A 8 -4.923 -8.569 -3.503 1.00 0.00 O ATOM 70 CB GLU A 8 -4.545 -7.636 -6.272 1.00 0.00 C ATOM 71 CG GLU A 8 -3.454 -6.582 -6.347 1.00 0.00 C ATOM 72 CD GLU A 8 -2.264 -7.032 -7.172 1.00 0.00 C ATOM 73 OE1 GLU A 8 -2.078 -8.258 -7.325 1.00 0.00 O ATOM 74 OE2 GLU A 8 -1.519 -6.160 -7.664 1.00 0.00 O ATOM 0 H GLU A 8 -5.405 -5.178 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.564 -7.887 -5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.111 -8.572 -5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.931 -7.819 -7.275 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.865 -5.669 -6.777 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.121 -6.337 -5.339 1.00 0.00 H new ATOM 81 N ASP A 9 -5.408 -6.410 -3.099 1.00 0.00 N ATOM 82 CA ASP A 9 -5.060 -6.483 -1.684 1.00 0.00 C ATOM 83 C ASP A 9 -3.896 -7.444 -1.460 1.00 0.00 C ATOM 84 O ASP A 9 -3.903 -8.236 -0.516 1.00 0.00 O ATOM 85 CB ASP A 9 -6.270 -6.928 -0.861 1.00 0.00 C ATOM 86 CG ASP A 9 -6.073 -6.706 0.625 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.256 -5.836 0.993 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.737 -7.402 1.422 1.00 0.00 O ATOM 0 H ASP A 9 -5.725 -5.491 -3.409 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.755 -5.488 -1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.152 -6.381 -1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.462 -7.985 -1.045 1.00 0.00 H new ATOM 93 N LEU A 10 -2.898 -7.370 -2.334 1.00 0.00 N ATOM 94 CA LEU A 10 -1.727 -8.233 -2.232 1.00 0.00 C ATOM 95 C LEU A 10 -1.335 -8.451 -0.774 1.00 0.00 C ATOM 96 O LEU A 10 -1.648 -7.647 0.105 1.00 0.00 O ATOM 97 CB LEU A 10 -0.553 -7.626 -3.002 1.00 0.00 C ATOM 98 CG LEU A 10 -0.571 -7.821 -4.518 1.00 0.00 C ATOM 99 CD1 LEU A 10 0.756 -7.397 -5.128 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.879 -9.272 -4.865 1.00 0.00 C ATOM 0 H LEU A 10 -2.877 -6.721 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.980 -9.199 -2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.522 -6.556 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.371 -8.053 -2.612 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.357 -7.192 -4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.723 -7.543 -6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.937 -6.345 -4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.560 -7.999 -4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.888 -9.393 -5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.115 -9.919 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.855 -9.543 -4.462 1.00 0.00 H new ATOM 112 N PRO A 11 -0.633 -9.563 -0.509 1.00 0.00 N ATOM 113 CA PRO A 11 -0.181 -9.911 0.841 1.00 0.00 C ATOM 114 C PRO A 11 0.917 -8.980 1.343 1.00 0.00 C ATOM 115 O PRO A 11 2.101 -9.318 1.296 1.00 0.00 O ATOM 116 CB PRO A 11 0.357 -11.334 0.679 1.00 0.00 C ATOM 117 CG PRO A 11 0.747 -11.431 -0.755 1.00 0.00 C ATOM 118 CD PRO A 11 -0.226 -10.566 -1.508 1.00 0.00 C ATOM 0 HA PRO A 11 -0.983 -9.825 1.574 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.210 -11.512 1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.401 -12.075 0.934 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.771 -11.088 -0.905 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.702 -12.463 -1.103 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.239 -10.102 -2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.078 -11.141 -1.871 1.00 0.00 H new ATOM 126 N LEU A 12 0.518 -7.808 1.824 1.00 0.00 N ATOM 127 CA LEU A 12 1.470 -6.827 2.335 1.00 0.00 C ATOM 128 C LEU A 12 2.542 -7.501 3.184 1.00 0.00 C ATOM 129 O LEU A 12 2.284 -8.465 3.906 1.00 0.00 O ATOM 130 CB LEU A 12 0.742 -5.764 3.161 1.00 0.00 C ATOM 131 CG LEU A 12 -0.100 -4.761 2.372 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.933 -3.906 3.314 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.791 -3.886 1.501 1.00 0.00 C ATOM 0 H LEU A 12 -0.457 -7.514 1.871 1.00 0.00 H new ATOM 0 HA LEU A 12 1.954 -6.348 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.093 -6.270 3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.483 -5.211 3.739 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.778 -5.315 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.526 -3.198 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.597 -4.546 3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.274 -3.360 3.989 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.175 -3.178 0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.493 -3.340 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.343 -4.513 0.801 1.00 0.00 H new ATOM 145 N PRO A 13 3.777 -6.982 3.100 1.00 0.00 N ATOM 146 CA PRO A 13 4.914 -7.517 3.856 1.00 0.00 C ATOM 147 C PRO A 13 4.795 -7.243 5.351 1.00 0.00 C ATOM 148 O PRO A 13 3.946 -6.474 5.801 1.00 0.00 O ATOM 149 CB PRO A 13 6.113 -6.769 3.269 1.00 0.00 C ATOM 150 CG PRO A 13 5.544 -5.499 2.736 1.00 0.00 C ATOM 151 CD PRO A 13 4.158 -5.835 2.260 1.00 0.00 C ATOM 0 HA PRO A 13 4.987 -8.601 3.770 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.870 -6.575 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.594 -7.349 2.481 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.516 -4.730 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.153 -5.110 1.920 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.474 -4.996 2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.148 -6.092 1.201 1.00 0.00 H new ATOM 159 N PRO A 14 5.666 -7.888 6.142 1.00 0.00 N ATOM 160 CA PRO A 14 5.678 -7.730 7.599 1.00 0.00 C ATOM 161 C PRO A 14 6.162 -6.348 8.027 1.00 0.00 C ATOM 162 O PRO A 14 7.358 -6.061 7.994 1.00 0.00 O ATOM 163 CB PRO A 14 6.660 -8.808 8.065 1.00 0.00 C ATOM 164 CG PRO A 14 7.556 -9.035 6.895 1.00 0.00 C ATOM 165 CD PRO A 14 6.705 -8.822 5.675 1.00 0.00 C ATOM 0 HA PRO A 14 4.681 -7.829 8.028 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.224 -8.479 8.938 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.139 -9.723 8.348 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.399 -8.344 6.909 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.971 -10.043 6.911 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.282 -8.402 4.851 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.274 -9.757 5.318 1.00 0.00 H new ATOM 173 N GLY A 15 5.224 -5.497 8.431 1.00 0.00 N ATOM 174 CA GLY A 15 5.576 -4.155 8.860 1.00 0.00 C ATOM 175 C GLY A 15 4.823 -3.085 8.093 1.00 0.00 C ATOM 176 O GLY A 15 5.022 -1.893 8.323 1.00 0.00 O ATOM 0 H GLY A 15 4.228 -5.712 8.469 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.366 -4.050 9.924 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.648 -4.005 8.730 1.00 0.00 H new ATOM 180 N TRP A 16 3.958 -3.513 7.180 1.00 0.00 N ATOM 181 CA TRP A 16 3.175 -2.582 6.375 1.00 0.00 C ATOM 182 C TRP A 16 1.700 -2.644 6.754 1.00 0.00 C ATOM 183 O TRP A 16 1.206 -3.680 7.198 1.00 0.00 O ATOM 184 CB TRP A 16 3.347 -2.892 4.888 1.00 0.00 C ATOM 185 CG TRP A 16 4.653 -2.416 4.329 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.903 -2.792 4.732 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.839 -1.475 3.266 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.853 -2.142 3.984 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.227 -1.328 3.078 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.968 -0.742 2.456 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.761 -0.478 2.113 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.499 0.100 1.498 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.885 0.227 1.332 1.00 0.00 C ATOM 0 H TRP A 16 3.781 -4.497 6.979 1.00 0.00 H new ATOM 0 HA TRP A 16 3.539 -1.574 6.572 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.266 -3.968 4.737 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.532 -2.430 4.331 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.113 -3.497 5.523 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.862 -2.248 4.087 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.899 -0.832 2.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.829 -0.378 1.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.835 0.670 0.866 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.269 0.893 0.574 1.00 0.00 H new ATOM 204 N SER A 17 0.999 -1.528 6.574 1.00 0.00 N ATOM 205 CA SER A 17 -0.420 -1.456 6.900 1.00 0.00 C ATOM 206 C SER A 17 -1.139 -0.472 5.983 1.00 0.00 C ATOM 207 O SER A 17 -0.739 0.686 5.859 1.00 0.00 O ATOM 208 CB SER A 17 -0.610 -1.040 8.361 1.00 0.00 C ATOM 209 OG SER A 17 -0.486 0.363 8.511 1.00 0.00 O ATOM 0 H SER A 17 1.391 -0.662 6.204 1.00 0.00 H new ATOM 0 HA SER A 17 -0.851 -2.446 6.752 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.592 -1.361 8.709 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.129 -1.542 8.985 1.00 0.00 H new ATOM 0 HG SER A 17 -0.415 0.781 7.628 1.00 0.00 H new ATOM 215 N VAL A 18 -2.204 -0.941 5.339 1.00 0.00 N ATOM 216 CA VAL A 18 -2.980 -0.104 4.433 1.00 0.00 C ATOM 217 C VAL A 18 -4.132 0.576 5.164 1.00 0.00 C ATOM 218 O VAL A 18 -4.723 0.004 6.081 1.00 0.00 O ATOM 219 CB VAL A 18 -3.545 -0.923 3.257 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.672 -1.829 3.731 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.023 0.000 2.147 1.00 0.00 C ATOM 0 H VAL A 18 -2.548 -1.897 5.429 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.301 0.655 4.044 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.749 -1.551 2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.059 -2.400 2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.293 -2.514 4.490 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.472 -1.223 4.156 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.419 -0.595 1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.805 0.655 2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.188 0.602 1.790 1.00 0.00 H new ATOM 231 N ASP A 19 -4.446 1.799 4.752 1.00 0.00 N ATOM 232 CA ASP A 19 -5.530 2.558 5.368 1.00 0.00 C ATOM 233 C ASP A 19 -6.154 3.524 4.365 1.00 0.00 C ATOM 234 O ASP A 19 -5.451 4.148 3.569 1.00 0.00 O ATOM 235 CB ASP A 19 -5.015 3.328 6.584 1.00 0.00 C ATOM 236 CG ASP A 19 -5.118 2.524 7.865 1.00 0.00 C ATOM 237 OD1 ASP A 19 -4.305 1.593 8.048 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.011 2.823 8.684 1.00 0.00 O ATOM 0 H ASP A 19 -3.966 2.286 3.995 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.296 1.854 5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.975 3.610 6.418 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.583 4.252 6.692 1.00 0.00 H new ATOM 243 N TRP A 20 -7.476 3.642 4.410 1.00 0.00 N ATOM 244 CA TRP A 20 -8.194 4.532 3.504 1.00 0.00 C ATOM 245 C TRP A 20 -8.470 5.877 4.167 1.00 0.00 C ATOM 246 O TRP A 20 -9.006 5.936 5.275 1.00 0.00 O ATOM 247 CB TRP A 20 -9.510 3.889 3.061 1.00 0.00 C ATOM 248 CG TRP A 20 -9.318 2.719 2.144 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.332 2.737 0.777 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.088 1.359 2.526 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.124 1.470 0.288 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.971 0.607 1.341 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.967 0.703 3.754 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.739 -0.766 1.350 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.738 -0.660 3.761 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.625 -1.383 2.566 1.00 0.00 C ATOM 0 H TRP A 20 -8.072 3.134 5.063 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.567 4.701 2.629 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.063 3.564 3.943 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.122 4.639 2.559 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.484 3.618 0.171 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.089 1.214 -0.699 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.051 1.251 4.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.652 -1.324 0.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.644 -1.177 4.705 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.445 -2.447 2.605 1.00 0.00 H new ATOM 267 N THR A 21 -8.100 6.956 3.485 1.00 0.00 N ATOM 268 CA THR A 21 -8.308 8.300 4.008 1.00 0.00 C ATOM 269 C THR A 21 -9.725 8.786 3.729 1.00 0.00 C ATOM 270 O THR A 21 -10.464 8.168 2.964 1.00 0.00 O ATOM 271 CB THR A 21 -7.305 9.299 3.402 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.556 9.457 2.001 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.875 8.828 3.616 1.00 0.00 C ATOM 0 H THR A 21 -7.654 6.925 2.568 1.00 0.00 H new ATOM 0 HA THR A 21 -8.152 8.248 5.085 1.00 0.00 H new ATOM 0 HB THR A 21 -7.434 10.258 3.904 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.915 10.095 1.624 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.185 9.550 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.678 8.738 4.684 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.736 7.858 3.138 1.00 0.00 H new ATOM 281 N MET A 22 -10.098 9.899 4.354 1.00 0.00 N ATOM 282 CA MET A 22 -11.427 10.469 4.169 1.00 0.00 C ATOM 283 C MET A 22 -11.818 10.473 2.696 1.00 0.00 C ATOM 284 O MET A 22 -12.800 9.841 2.304 1.00 0.00 O ATOM 285 CB MET A 22 -11.475 11.894 4.725 1.00 0.00 C ATOM 286 CG MET A 22 -11.235 11.970 6.225 1.00 0.00 C ATOM 287 SD MET A 22 -12.753 11.803 7.182 1.00 0.00 S ATOM 288 CE MET A 22 -12.121 11.093 8.699 1.00 0.00 C ATOM 0 H MET A 22 -9.499 10.423 4.992 1.00 0.00 H new ATOM 0 HA MET A 22 -12.139 9.849 4.713 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.726 12.500 4.214 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.447 12.331 4.498 1.00 0.00 H new ATOM 0 HG2 MET A 22 -10.538 11.185 6.517 1.00 0.00 H new ATOM 0 HG3 MET A 22 -10.762 12.922 6.465 1.00 0.00 H new ATOM 0 HE1 MET A 22 -12.944 10.930 9.395 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.637 10.141 8.481 1.00 0.00 H new ATOM 0 HE3 MET A 22 -11.397 11.775 9.146 1.00 0.00 H new ATOM 298 N ARG A 23 -11.045 11.186 1.884 1.00 0.00 N ATOM 299 CA ARG A 23 -11.312 11.272 0.454 1.00 0.00 C ATOM 300 C ARG A 23 -11.689 9.906 -0.112 1.00 0.00 C ATOM 301 O ARG A 23 -12.584 9.795 -0.949 1.00 0.00 O ATOM 302 CB ARG A 23 -10.088 11.820 -0.283 1.00 0.00 C ATOM 303 CG ARG A 23 -9.709 13.232 0.133 1.00 0.00 C ATOM 304 CD ARG A 23 -8.993 13.970 -0.989 1.00 0.00 C ATOM 305 NE ARG A 23 -8.737 15.366 -0.649 1.00 0.00 N ATOM 306 CZ ARG A 23 -8.328 16.273 -1.528 1.00 0.00 C ATOM 307 NH1 ARG A 23 -8.131 15.933 -2.795 1.00 0.00 N ATOM 308 NH2 ARG A 23 -8.116 17.525 -1.143 1.00 0.00 N ATOM 0 H ARG A 23 -10.228 11.713 2.193 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.151 11.952 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.241 11.158 -0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.284 11.806 -1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.606 13.782 0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.067 13.193 1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.049 13.471 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.595 13.922 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.880 15.661 0.317 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.294 14.972 -3.096 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.817 16.632 -3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.267 17.792 -0.170 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.802 18.220 -1.820 1.00 0.00 H new ATOM 322 N GLY A 24 -11.000 8.868 0.352 1.00 0.00 N ATOM 323 CA GLY A 24 -11.277 7.523 -0.119 1.00 0.00 C ATOM 324 C GLY A 24 -10.098 6.908 -0.844 1.00 0.00 C ATOM 325 O GLY A 24 -10.268 6.021 -1.681 1.00 0.00 O ATOM 0 H GLY A 24 -10.255 8.934 1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.547 6.893 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.138 7.545 -0.787 1.00 0.00 H new ATOM 329 N ARG A 25 -8.896 7.380 -0.524 1.00 0.00 N ATOM 330 CA ARG A 25 -7.683 6.873 -1.154 1.00 0.00 C ATOM 331 C ARG A 25 -7.014 5.819 -0.274 1.00 0.00 C ATOM 332 O ARG A 25 -6.955 5.961 0.946 1.00 0.00 O ATOM 333 CB ARG A 25 -6.707 8.018 -1.427 1.00 0.00 C ATOM 334 CG ARG A 25 -6.980 8.751 -2.730 1.00 0.00 C ATOM 335 CD ARG A 25 -6.233 10.075 -2.790 1.00 0.00 C ATOM 336 NE ARG A 25 -6.419 10.751 -4.072 1.00 0.00 N ATOM 337 CZ ARG A 25 -5.726 11.821 -4.446 1.00 0.00 C ATOM 338 NH1 ARG A 25 -4.807 12.335 -3.640 1.00 0.00 N ATOM 339 NH2 ARG A 25 -5.953 12.380 -5.628 1.00 0.00 N ATOM 0 H ARG A 25 -8.737 8.113 0.168 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.962 6.409 -2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.754 8.729 -0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.692 7.622 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.681 8.125 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.050 8.931 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.579 10.723 -1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.170 9.899 -2.624 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.119 10.381 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.631 11.909 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.276 13.157 -3.930 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.660 11.988 -6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.421 13.201 -5.914 1.00 0.00 H new ATOM 353 N LYS A 26 -6.514 4.762 -0.905 1.00 0.00 N ATOM 354 CA LYS A 26 -5.849 3.684 -0.182 1.00 0.00 C ATOM 355 C LYS A 26 -4.337 3.882 -0.182 1.00 0.00 C ATOM 356 O LYS A 26 -3.692 3.813 -1.229 1.00 0.00 O ATOM 357 CB LYS A 26 -6.198 2.331 -0.808 1.00 0.00 C ATOM 358 CG LYS A 26 -5.528 1.153 -0.121 1.00 0.00 C ATOM 359 CD LYS A 26 -5.276 0.012 -1.092 1.00 0.00 C ATOM 360 CE LYS A 26 -6.453 -0.951 -1.139 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.588 -1.598 -2.473 1.00 0.00 N ATOM 0 H LYS A 26 -6.557 4.629 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.200 3.701 0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.279 2.193 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.909 2.341 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.583 1.475 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.156 0.803 0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.094 0.414 -2.088 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.376 -0.527 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.325 -1.718 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.371 -0.414 -0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.401 -2.246 -2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.735 -0.868 -3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.722 -2.132 -2.689 1.00 0.00 H new ATOM 375 N TYR A 27 -3.776 4.125 0.997 1.00 0.00 N ATOM 376 CA TYR A 27 -2.340 4.334 1.134 1.00 0.00 C ATOM 377 C TYR A 27 -1.720 3.281 2.048 1.00 0.00 C ATOM 378 O TYR A 27 -2.331 2.859 3.030 1.00 0.00 O ATOM 379 CB TYR A 27 -2.055 5.733 1.682 1.00 0.00 C ATOM 380 CG TYR A 27 -2.436 5.902 3.136 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.764 6.058 3.512 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.468 5.907 4.132 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.117 6.214 4.839 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.811 6.061 5.461 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.137 6.214 5.809 1.00 0.00 C ATOM 386 OH TYR A 27 -3.483 6.369 7.132 1.00 0.00 O ATOM 0 H TYR A 27 -4.295 4.182 1.873 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.890 4.241 0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.993 5.951 1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.598 6.466 1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.534 6.057 2.754 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.429 5.788 3.863 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.154 6.335 5.115 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.046 6.062 6.223 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.379 6.000 7.281 1.00 0.00 H new ATOM 396 N TYR A 28 -0.505 2.862 1.718 1.00 0.00 N ATOM 397 CA TYR A 28 0.198 1.857 2.507 1.00 0.00 C ATOM 398 C TYR A 28 1.279 2.501 3.371 1.00 0.00 C ATOM 399 O TYR A 28 2.135 3.231 2.871 1.00 0.00 O ATOM 400 CB TYR A 28 0.824 0.804 1.591 1.00 0.00 C ATOM 401 CG TYR A 28 -0.089 0.358 0.470 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.106 -0.560 0.701 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.066 0.853 -0.818 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.942 -0.971 -0.319 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.766 0.449 -1.843 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.769 -0.464 -1.590 1.00 0.00 C ATOM 407 OH TYR A 28 -2.598 -0.870 -2.609 1.00 0.00 O ATOM 0 H TYR A 28 0.015 3.202 0.909 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.527 1.375 3.162 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.742 1.206 1.163 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.104 -0.064 2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.245 -0.959 1.695 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.851 1.566 -1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.727 -1.686 -0.122 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.632 0.846 -2.838 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.342 -0.417 -3.439 1.00 0.00 H new ATOM 417 N ILE A 29 1.231 2.225 4.669 1.00 0.00 N ATOM 418 CA ILE A 29 2.206 2.775 5.603 1.00 0.00 C ATOM 419 C ILE A 29 3.329 1.780 5.875 1.00 0.00 C ATOM 420 O ILE A 29 3.084 0.591 6.077 1.00 0.00 O ATOM 421 CB ILE A 29 1.547 3.165 6.940 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.379 4.123 6.697 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.572 3.797 7.871 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.722 4.007 7.729 1.00 0.00 C ATOM 0 H ILE A 29 0.528 1.624 5.098 1.00 0.00 H new ATOM 0 HA ILE A 29 2.620 3.669 5.136 1.00 0.00 H new ATOM 0 HB ILE A 29 1.161 2.263 7.415 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.754 5.146 6.691 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.039 3.931 5.709 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.092 4.067 8.811 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.375 3.086 8.065 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.985 4.691 7.404 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.517 4.715 7.494 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.124 2.994 7.720 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.319 4.228 8.717 1.00 0.00 H new ATOM 436 N ASP A 30 4.562 2.276 5.879 1.00 0.00 N ATOM 437 CA ASP A 30 5.725 1.431 6.128 1.00 0.00 C ATOM 438 C ASP A 30 6.276 1.666 7.531 1.00 0.00 C ATOM 439 O ASP A 30 6.848 2.719 7.816 1.00 0.00 O ATOM 440 CB ASP A 30 6.812 1.703 5.087 1.00 0.00 C ATOM 441 CG ASP A 30 6.261 1.764 3.676 1.00 0.00 C ATOM 442 OD1 ASP A 30 5.038 1.573 3.508 1.00 0.00 O ATOM 443 OD2 ASP A 30 7.051 2.004 2.740 1.00 0.00 O ATOM 0 H ASP A 30 4.782 3.258 5.713 1.00 0.00 H new ATOM 0 HA ASP A 30 5.411 0.390 6.050 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.308 2.645 5.321 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.570 0.921 5.144 1.00 0.00 H new ATOM 448 N HIS A 31 6.099 0.679 8.404 1.00 0.00 N ATOM 449 CA HIS A 31 6.578 0.778 9.777 1.00 0.00 C ATOM 450 C HIS A 31 8.065 0.447 9.860 1.00 0.00 C ATOM 451 O HIS A 31 8.749 0.851 10.798 1.00 0.00 O ATOM 452 CB HIS A 31 5.783 -0.160 10.687 1.00 0.00 C ATOM 453 CG HIS A 31 4.326 0.175 10.767 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.851 1.338 11.335 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.236 -0.507 10.345 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.532 1.356 11.261 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.134 0.248 10.664 1.00 0.00 N ATOM 0 H HIS A 31 5.627 -0.198 8.184 1.00 0.00 H new ATOM 0 HA HIS A 31 6.434 1.805 10.112 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.893 -1.183 10.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.210 -0.128 11.689 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.233 -1.467 9.849 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.889 2.143 11.627 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.165 -0.006 10.471 1.00 0.00 H new ATOM 465 N ASN A 32 8.557 -0.291 8.869 1.00 0.00 N ATOM 466 CA ASN A 32 9.963 -0.678 8.831 1.00 0.00 C ATOM 467 C ASN A 32 10.844 0.511 8.460 1.00 0.00 C ATOM 468 O ASN A 32 11.972 0.636 8.938 1.00 0.00 O ATOM 469 CB ASN A 32 10.173 -1.815 7.829 1.00 0.00 C ATOM 470 CG ASN A 32 9.059 -2.843 7.880 1.00 0.00 C ATOM 471 OD1 ASN A 32 9.040 -3.712 8.751 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.124 -2.748 6.942 1.00 0.00 N ATOM 0 H ASN A 32 8.004 -0.632 8.083 1.00 0.00 H new ATOM 0 HA ASN A 32 10.247 -1.022 9.826 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.237 -1.402 6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.125 -2.305 8.033 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.350 -3.412 6.924 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.180 -2.011 6.239 1.00 0.00 H new ATOM 479 N THR A 33 10.321 1.384 7.605 1.00 0.00 N ATOM 480 CA THR A 33 11.059 2.563 7.169 1.00 0.00 C ATOM 481 C THR A 33 10.390 3.842 7.658 1.00 0.00 C ATOM 482 O THR A 33 10.989 4.916 7.632 1.00 0.00 O ATOM 483 CB THR A 33 11.179 2.615 5.634 1.00 0.00 C ATOM 484 OG1 THR A 33 9.876 2.655 5.042 1.00 0.00 O ATOM 485 CG2 THR A 33 11.943 1.408 5.110 1.00 0.00 C ATOM 0 H THR A 33 9.389 1.297 7.201 1.00 0.00 H new ATOM 0 HA THR A 33 12.057 2.489 7.602 1.00 0.00 H new ATOM 0 HB THR A 33 11.728 3.517 5.365 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.596 3.587 4.931 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.015 1.466 4.024 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.945 1.397 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.417 0.495 5.390 1.00 0.00 H new ATOM 493 N ASN A 34 9.144 3.720 8.106 1.00 0.00 N ATOM 494 CA ASN A 34 8.394 4.869 8.601 1.00 0.00 C ATOM 495 C ASN A 34 8.016 5.806 7.458 1.00 0.00 C ATOM 496 O ASN A 34 8.138 7.025 7.573 1.00 0.00 O ATOM 497 CB ASN A 34 9.214 5.626 9.647 1.00 0.00 C ATOM 498 CG ASN A 34 8.340 6.385 10.628 1.00 0.00 C ATOM 499 OD1 ASN A 34 7.219 5.972 10.925 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.851 7.500 11.135 1.00 0.00 N ATOM 0 H ASN A 34 8.633 2.838 8.136 1.00 0.00 H new ATOM 0 HA ASN A 34 7.478 4.502 9.063 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.841 4.921 10.193 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.883 6.325 9.144 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.310 8.053 11.800 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.785 7.804 10.860 1.00 0.00 H new ATOM 507 N THR A 35 7.554 5.228 6.353 1.00 0.00 N ATOM 508 CA THR A 35 7.158 6.009 5.189 1.00 0.00 C ATOM 509 C THR A 35 5.916 5.422 4.528 1.00 0.00 C ATOM 510 O THR A 35 5.689 4.212 4.574 1.00 0.00 O ATOM 511 CB THR A 35 8.293 6.084 4.150 1.00 0.00 C ATOM 512 OG1 THR A 35 8.925 4.806 4.023 1.00 0.00 O ATOM 513 CG2 THR A 35 9.324 7.129 4.550 1.00 0.00 C ATOM 0 H THR A 35 7.445 4.220 6.241 1.00 0.00 H new ATOM 0 HA THR A 35 6.935 7.015 5.545 1.00 0.00 H new ATOM 0 HB THR A 35 7.861 6.372 3.191 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.645 4.861 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.116 7.164 3.802 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.845 8.106 4.617 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.751 6.867 5.518 1.00 0.00 H new ATOM 521 N THR A 36 5.115 6.285 3.912 1.00 0.00 N ATOM 522 CA THR A 36 3.896 5.851 3.242 1.00 0.00 C ATOM 523 C THR A 36 4.111 5.725 1.738 1.00 0.00 C ATOM 524 O THR A 36 5.085 6.246 1.194 1.00 0.00 O ATOM 525 CB THR A 36 2.733 6.827 3.502 1.00 0.00 C ATOM 526 OG1 THR A 36 3.187 8.178 3.365 1.00 0.00 O ATOM 527 CG2 THR A 36 2.154 6.619 4.895 1.00 0.00 C ATOM 0 H THR A 36 5.289 7.289 3.863 1.00 0.00 H new ATOM 0 HA THR A 36 3.640 4.875 3.654 1.00 0.00 H new ATOM 0 HB THR A 36 1.952 6.631 2.768 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.441 8.792 3.530 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.334 7.319 5.057 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.783 5.598 4.986 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.930 6.791 5.641 1.00 0.00 H new ATOM 535 N HIS A 37 3.194 5.032 1.069 1.00 0.00 N ATOM 536 CA HIS A 37 3.283 4.839 -0.373 1.00 0.00 C ATOM 537 C HIS A 37 1.897 4.641 -0.981 1.00 0.00 C ATOM 538 O HIS A 37 1.092 3.863 -0.473 1.00 0.00 O ATOM 539 CB HIS A 37 4.171 3.636 -0.695 1.00 0.00 C ATOM 540 CG HIS A 37 5.590 3.804 -0.248 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.622 4.095 -1.116 1.00 0.00 N ATOM 542 CD2 HIS A 37 6.147 3.720 0.982 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.753 4.182 -0.438 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.492 3.958 0.838 1.00 0.00 N ATOM 0 H HIS A 37 2.381 4.595 1.503 1.00 0.00 H new ATOM 0 HA HIS A 37 3.727 5.735 -0.808 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.752 2.748 -0.221 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.156 3.461 -1.771 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.630 3.506 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.725 4.399 -0.856 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.178 3.961 1.593 1.00 0.00 H new ATOM 552 N TRP A 38 1.628 5.351 -2.072 1.00 0.00 N ATOM 553 CA TRP A 38 0.340 5.254 -2.748 1.00 0.00 C ATOM 554 C TRP A 38 0.200 3.915 -3.464 1.00 0.00 C ATOM 555 O TRP A 38 -0.903 3.388 -3.605 1.00 0.00 O ATOM 556 CB TRP A 38 0.178 6.399 -3.748 1.00 0.00 C ATOM 557 CG TRP A 38 -0.017 7.735 -3.095 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.770 8.842 -3.242 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.064 8.102 -2.191 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.274 9.874 -2.484 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.851 9.447 -1.830 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.163 7.427 -1.653 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.696 10.125 -0.956 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -3.000 8.101 -0.785 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.763 9.439 -0.444 1.00 0.00 C ATOM 0 H TRP A 38 2.285 5.999 -2.506 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.444 5.326 -1.994 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.059 6.441 -4.388 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.675 6.190 -4.394 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.652 8.897 -3.863 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.678 10.808 -2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.355 6.396 -1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.516 11.156 -0.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.851 7.588 -0.362 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.436 9.939 0.237 1.00 0.00 H new ATOM 576 N SER A 39 1.326 3.369 -3.912 1.00 0.00 N ATOM 577 CA SER A 39 1.329 2.092 -4.617 1.00 0.00 C ATOM 578 C SER A 39 1.793 0.966 -3.700 1.00 0.00 C ATOM 579 O SER A 39 2.378 1.211 -2.643 1.00 0.00 O ATOM 580 CB SER A 39 2.232 2.167 -5.850 1.00 0.00 C ATOM 581 OG SER A 39 1.735 3.104 -6.790 1.00 0.00 O ATOM 0 H SER A 39 2.248 3.791 -3.799 1.00 0.00 H new ATOM 0 HA SER A 39 0.309 1.880 -4.936 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.241 2.449 -5.549 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.301 1.183 -6.314 1.00 0.00 H new ATOM 0 HG SER A 39 2.331 3.134 -7.568 1.00 0.00 H new ATOM 587 N HIS A 40 1.531 -0.271 -4.110 1.00 0.00 N ATOM 588 CA HIS A 40 1.923 -1.436 -3.326 1.00 0.00 C ATOM 589 C HIS A 40 3.428 -1.670 -3.414 1.00 0.00 C ATOM 590 O HIS A 40 4.045 -1.511 -4.469 1.00 0.00 O ATOM 591 CB HIS A 40 1.173 -2.678 -3.808 1.00 0.00 C ATOM 592 CG HIS A 40 0.927 -3.687 -2.730 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.830 -4.678 -2.406 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.127 -3.854 -1.897 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.342 -5.411 -1.422 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.155 -4.932 -1.095 1.00 0.00 N ATOM 0 H HIS A 40 1.049 -0.492 -4.981 1.00 0.00 H new ATOM 0 HA HIS A 40 1.663 -1.245 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.217 -2.372 -4.233 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.743 -3.147 -4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.023 -3.251 -1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.830 -6.258 -0.963 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.453 -5.303 -0.365 1.00 0.00 H new ATOM 604 N PRO A 41 4.036 -2.056 -2.282 1.00 0.00 N ATOM 605 CA PRO A 41 5.476 -2.319 -2.206 1.00 0.00 C ATOM 606 C PRO A 41 5.875 -3.579 -2.966 1.00 0.00 C ATOM 607 O PRO A 41 7.001 -3.692 -3.455 1.00 0.00 O ATOM 608 CB PRO A 41 5.725 -2.497 -0.707 1.00 0.00 C ATOM 609 CG PRO A 41 4.415 -2.941 -0.155 1.00 0.00 C ATOM 610 CD PRO A 41 3.363 -2.266 -0.989 1.00 0.00 C ATOM 0 HA PRO A 41 6.062 -1.518 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.504 -3.236 -0.520 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.053 -1.565 -0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.317 -4.025 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.319 -2.662 0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.474 -2.888 -1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.042 -1.324 -0.545 1.00 0.00 H new ATOM 618 N LEU A 42 4.947 -4.525 -3.063 1.00 0.00 N ATOM 619 CA LEU A 42 5.203 -5.779 -3.764 1.00 0.00 C ATOM 620 C LEU A 42 4.935 -5.630 -5.259 1.00 0.00 C ATOM 621 O LEU A 42 5.553 -6.309 -6.079 1.00 0.00 O ATOM 622 CB LEU A 42 4.332 -6.895 -3.187 1.00 0.00 C ATOM 623 CG LEU A 42 4.373 -7.060 -1.667 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.439 -8.176 -1.226 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.795 -7.337 -1.198 1.00 0.00 C ATOM 0 H LEU A 42 4.011 -4.448 -2.665 1.00 0.00 H new ATOM 0 HA LEU A 42 6.253 -6.038 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.299 -6.714 -3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.635 -7.838 -3.643 1.00 0.00 H new ATOM 0 HG LEU A 42 4.036 -6.129 -1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.481 -8.279 -0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.419 -7.938 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.746 -9.113 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.805 -7.452 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.160 -8.253 -1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.440 -6.505 -1.481 1.00 0.00 H new ATOM 637 N GLU A 43 4.011 -4.739 -5.604 1.00 0.00 N ATOM 638 CA GLU A 43 3.663 -4.502 -7.000 1.00 0.00 C ATOM 639 C GLU A 43 4.918 -4.375 -7.859 1.00 0.00 C ATOM 640 O GLU A 43 5.154 -5.185 -8.755 1.00 0.00 O ATOM 641 CB GLU A 43 2.813 -3.236 -7.129 1.00 0.00 C ATOM 642 CG GLU A 43 1.319 -3.492 -7.015 1.00 0.00 C ATOM 643 CD GLU A 43 0.674 -3.784 -8.356 1.00 0.00 C ATOM 644 OE1 GLU A 43 1.171 -4.677 -9.072 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.330 -3.119 -8.687 1.00 0.00 O ATOM 0 H GLU A 43 3.490 -4.170 -4.937 1.00 0.00 H new ATOM 0 HA GLU A 43 3.086 -5.356 -7.354 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.112 -2.528 -6.356 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.020 -2.766 -8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.148 -4.333 -6.343 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.838 -2.623 -6.566 1.00 0.00 H new ATOM 652 N SER A 44 5.718 -3.351 -7.579 1.00 0.00 N ATOM 653 CA SER A 44 6.946 -3.114 -8.329 1.00 0.00 C ATOM 654 C SER A 44 8.000 -4.165 -7.993 1.00 0.00 C ATOM 655 O SER A 44 7.937 -4.810 -6.947 1.00 0.00 O ATOM 656 CB SER A 44 7.491 -1.717 -8.029 1.00 0.00 C ATOM 657 OG SER A 44 8.641 -1.439 -8.809 1.00 0.00 O ATOM 0 H SER A 44 5.538 -2.673 -6.839 1.00 0.00 H new ATOM 0 HA SER A 44 6.712 -3.185 -9.391 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.722 -0.972 -8.232 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.739 -1.640 -6.970 1.00 0.00 H new ATOM 0 HG SER A 44 8.969 -0.539 -8.600 1.00 0.00 H new ATOM 663 N GLY A 45 8.968 -4.333 -8.888 1.00 0.00 N ATOM 664 CA GLY A 45 10.021 -5.307 -8.669 1.00 0.00 C ATOM 665 C GLY A 45 11.027 -5.338 -9.803 1.00 0.00 C ATOM 666 O GLY A 45 10.795 -4.792 -10.882 1.00 0.00 O ATOM 0 H GLY A 45 9.042 -3.812 -9.762 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.536 -5.077 -7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.578 -6.296 -8.553 1.00 0.00 H new ATOM 670 N PRO A 46 12.175 -5.988 -9.563 1.00 0.00 N ATOM 671 CA PRO A 46 13.243 -6.103 -10.560 1.00 0.00 C ATOM 672 C PRO A 46 12.857 -7.012 -11.722 1.00 0.00 C ATOM 673 O PRO A 46 13.652 -7.244 -12.632 1.00 0.00 O ATOM 674 CB PRO A 46 14.404 -6.710 -9.769 1.00 0.00 C ATOM 675 CG PRO A 46 13.754 -7.445 -8.648 1.00 0.00 C ATOM 676 CD PRO A 46 12.519 -6.662 -8.300 1.00 0.00 C ATOM 0 HA PRO A 46 13.478 -5.142 -11.017 1.00 0.00 H new ATOM 0 HB2 PRO A 46 14.999 -7.380 -10.390 1.00 0.00 H new ATOM 0 HB3 PRO A 46 15.077 -5.937 -9.398 1.00 0.00 H new ATOM 0 HG2 PRO A 46 13.500 -8.463 -8.944 1.00 0.00 H new ATOM 0 HG3 PRO A 46 14.423 -7.520 -7.791 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.713 -7.313 -7.959 1.00 0.00 H new ATOM 0 HD3 PRO A 46 12.709 -5.945 -7.501 1.00 0.00 H new ATOM 684 N SER A 47 11.631 -7.525 -11.684 1.00 0.00 N ATOM 685 CA SER A 47 11.140 -8.413 -12.731 1.00 0.00 C ATOM 686 C SER A 47 10.441 -7.620 -13.832 1.00 0.00 C ATOM 687 O SER A 47 9.479 -6.896 -13.575 1.00 0.00 O ATOM 688 CB SER A 47 10.179 -9.447 -12.144 1.00 0.00 C ATOM 689 OG SER A 47 10.858 -10.341 -11.279 1.00 0.00 O ATOM 0 H SER A 47 10.959 -7.341 -10.939 1.00 0.00 H new ATOM 0 HA SER A 47 11.996 -8.929 -13.166 1.00 0.00 H new ATOM 0 HB2 SER A 47 9.384 -8.940 -11.597 1.00 0.00 H new ATOM 0 HB3 SER A 47 9.705 -10.006 -12.950 1.00 0.00 H new ATOM 0 HG SER A 47 10.221 -10.991 -10.915 1.00 0.00 H new ATOM 695 N SER A 48 10.934 -7.761 -15.059 1.00 0.00 N ATOM 696 CA SER A 48 10.359 -7.056 -16.198 1.00 0.00 C ATOM 697 C SER A 48 10.509 -7.876 -17.476 1.00 0.00 C ATOM 698 O SER A 48 11.523 -8.540 -17.686 1.00 0.00 O ATOM 699 CB SER A 48 11.032 -5.692 -16.372 1.00 0.00 C ATOM 700 OG SER A 48 10.403 -4.939 -17.394 1.00 0.00 O ATOM 0 H SER A 48 11.730 -8.357 -15.289 1.00 0.00 H new ATOM 0 HA SER A 48 9.297 -6.908 -16.004 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.991 -5.141 -15.433 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.085 -5.831 -16.615 1.00 0.00 H new ATOM 0 HG SER A 48 10.850 -4.072 -17.484 1.00 0.00 H new ATOM 706 N GLY A 49 9.489 -7.824 -18.328 1.00 0.00 N ATOM 707 CA GLY A 49 9.526 -8.567 -19.574 1.00 0.00 C ATOM 708 C GLY A 49 8.718 -7.899 -20.670 1.00 0.00 C ATOM 709 O GLY A 49 8.702 -8.365 -21.809 1.00 0.00 O ATOM 0 H GLY A 49 8.639 -7.281 -18.177 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.561 -8.671 -19.901 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.142 -9.573 -19.405 1.00 0.00 H new TER 713 GLY A 49