USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 26 ASN : amide:sc= -0.0101 K(o=1.9,f=-13!) USER MOD Set 1.2: A 29 THR OG1 : rot -64:sc= 1.22 USER MOD Set 1.3: A 31 THR OG1 : rot 18:sc= 0.7 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00334 USER MOD Single : A 22 LYS NZ :NH3+ -119:sc= -0.0474 (180deg=-0.116) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0577 X(o=-0.058,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0304 K(o=-0.03,f=-1.7!) USER MOD Single : A 32 THR OG1 : rot 27:sc= 0.624 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0235 USER MOD Single : A 36 HIS : no HE2:sc= -1.59 K(o=-1.6,f=-6!) USER MOD Single : A 39 MET CE :methyl -120:sc= 0 (180deg=-0.0096) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.935 -4.923 11.237 1.00 0.00 N ATOM 2 CA GLY A 1 2.484 -5.788 10.162 1.00 0.00 C ATOM 3 C GLY A 1 2.673 -5.162 8.795 1.00 0.00 C ATOM 4 O GLY A 1 2.369 -3.985 8.596 1.00 0.00 O ATOM 0 H1 GLY A 1 2.784 -5.397 12.150 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.947 -4.718 11.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.397 -4.033 11.216 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.030 -6.730 10.205 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.430 -6.023 10.308 1.00 0.00 H new ATOM 8 N SER A 2 3.178 -5.948 7.850 1.00 0.00 N ATOM 9 CA SER A 2 3.412 -5.462 6.495 1.00 0.00 C ATOM 10 C SER A 2 2.528 -6.198 5.494 1.00 0.00 C ATOM 11 O SER A 2 2.887 -7.265 4.998 1.00 0.00 O ATOM 12 CB SER A 2 4.884 -5.635 6.116 1.00 0.00 C ATOM 13 OG SER A 2 5.158 -5.053 4.854 1.00 0.00 O ATOM 0 H SER A 2 3.433 -6.924 7.998 1.00 0.00 H new ATOM 0 HA SER A 2 3.159 -4.402 6.467 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.515 -5.175 6.877 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.134 -6.696 6.093 1.00 0.00 H new ATOM 0 HG SER A 2 6.105 -5.176 4.636 1.00 0.00 H new ATOM 19 N SER A 3 1.368 -5.618 5.201 1.00 0.00 N ATOM 20 CA SER A 3 0.429 -6.219 4.261 1.00 0.00 C ATOM 21 C SER A 3 0.047 -5.228 3.166 1.00 0.00 C ATOM 22 O SER A 3 -0.965 -4.536 3.264 1.00 0.00 O ATOM 23 CB SER A 3 -0.827 -6.694 4.995 1.00 0.00 C ATOM 24 OG SER A 3 -1.800 -7.173 4.084 1.00 0.00 O ATOM 0 H SER A 3 1.056 -4.733 5.601 1.00 0.00 H new ATOM 0 HA SER A 3 0.917 -7.076 3.797 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.564 -7.483 5.699 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.244 -5.873 5.578 1.00 0.00 H new ATOM 0 HG SER A 3 -2.592 -7.472 4.578 1.00 0.00 H new ATOM 30 N GLY A 4 0.866 -5.166 2.120 1.00 0.00 N ATOM 31 CA GLY A 4 0.598 -4.258 1.021 1.00 0.00 C ATOM 32 C GLY A 4 0.421 -4.981 -0.299 1.00 0.00 C ATOM 33 O GLY A 4 1.294 -5.740 -0.722 1.00 0.00 O ATOM 0 H GLY A 4 1.710 -5.729 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.302 -3.683 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.418 -3.546 0.934 1.00 0.00 H new ATOM 37 N SER A 5 -0.713 -4.749 -0.952 1.00 0.00 N ATOM 38 CA SER A 5 -1.005 -5.388 -2.230 1.00 0.00 C ATOM 39 C SER A 5 0.059 -5.041 -3.267 1.00 0.00 C ATOM 40 O SER A 5 0.326 -3.869 -3.530 1.00 0.00 O ATOM 41 CB SER A 5 -2.385 -4.961 -2.735 1.00 0.00 C ATOM 42 OG SER A 5 -3.405 -5.375 -1.843 1.00 0.00 O ATOM 0 H SER A 5 -1.445 -4.123 -0.617 1.00 0.00 H new ATOM 0 HA SER A 5 -1.000 -6.467 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.415 -3.877 -2.849 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.564 -5.390 -3.721 1.00 0.00 H new ATOM 0 HG SER A 5 -4.277 -5.089 -2.187 1.00 0.00 H new ATOM 48 N SER A 6 0.663 -6.070 -3.853 1.00 0.00 N ATOM 49 CA SER A 6 1.701 -5.875 -4.859 1.00 0.00 C ATOM 50 C SER A 6 1.090 -5.475 -6.199 1.00 0.00 C ATOM 51 O SER A 6 -0.019 -5.887 -6.536 1.00 0.00 O ATOM 52 CB SER A 6 2.528 -7.151 -5.023 1.00 0.00 C ATOM 53 OG SER A 6 3.554 -6.974 -5.984 1.00 0.00 O ATOM 0 H SER A 6 0.452 -7.047 -3.649 1.00 0.00 H new ATOM 0 HA SER A 6 2.353 -5.069 -4.522 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.967 -7.429 -4.065 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.879 -7.972 -5.327 1.00 0.00 H new ATOM 0 HG SER A 6 4.069 -7.803 -6.069 1.00 0.00 H new ATOM 59 N GLY A 7 1.824 -4.669 -6.960 1.00 0.00 N ATOM 60 CA GLY A 7 1.340 -4.227 -8.254 1.00 0.00 C ATOM 61 C GLY A 7 2.153 -3.077 -8.815 1.00 0.00 C ATOM 62 O GLY A 7 2.643 -3.145 -9.943 1.00 0.00 O ATOM 0 H GLY A 7 2.745 -4.314 -6.703 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.367 -5.063 -8.953 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.298 -3.921 -8.164 1.00 0.00 H new ATOM 66 N LEU A 8 2.295 -2.016 -8.028 1.00 0.00 N ATOM 67 CA LEU A 8 3.053 -0.844 -8.453 1.00 0.00 C ATOM 68 C LEU A 8 4.423 -1.247 -8.991 1.00 0.00 C ATOM 69 O LEU A 8 4.971 -2.293 -8.642 1.00 0.00 O ATOM 70 CB LEU A 8 3.218 0.132 -7.287 1.00 0.00 C ATOM 71 CG LEU A 8 2.010 1.016 -6.976 1.00 0.00 C ATOM 72 CD1 LEU A 8 2.409 2.160 -6.057 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.396 1.551 -8.261 1.00 0.00 C ATOM 0 H LEU A 8 1.895 -1.943 -7.092 1.00 0.00 H new ATOM 0 HA LEU A 8 2.498 -0.354 -9.253 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.464 -0.440 -6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.071 0.777 -7.497 1.00 0.00 H new ATOM 0 HG LEU A 8 1.262 0.410 -6.465 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.537 2.779 -5.846 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.802 1.757 -5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.175 2.766 -6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.537 2.178 -8.020 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.137 2.141 -8.800 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.073 0.717 -8.885 1.00 0.00 H new ATOM 85 N PRO A 9 4.990 -0.398 -9.861 1.00 0.00 N ATOM 86 CA PRO A 9 6.304 -0.644 -10.464 1.00 0.00 C ATOM 87 C PRO A 9 7.438 -0.520 -9.452 1.00 0.00 C ATOM 88 O PRO A 9 7.308 0.171 -8.441 1.00 0.00 O ATOM 89 CB PRO A 9 6.415 0.450 -11.529 1.00 0.00 C ATOM 90 CG PRO A 9 5.526 1.543 -11.044 1.00 0.00 C ATOM 91 CD PRO A 9 4.394 0.866 -10.323 1.00 0.00 C ATOM 0 HA PRO A 9 6.388 -1.655 -10.862 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.443 0.795 -11.637 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.097 0.085 -12.506 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.064 2.218 -10.379 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.156 2.143 -11.875 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.032 1.468 -9.489 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.544 0.692 -10.983 1.00 0.00 H new ATOM 99 N TYR A 10 8.549 -1.192 -9.731 1.00 0.00 N ATOM 100 CA TYR A 10 9.706 -1.158 -8.844 1.00 0.00 C ATOM 101 C TYR A 10 10.136 0.278 -8.564 1.00 0.00 C ATOM 102 O TYR A 10 10.446 1.036 -9.482 1.00 0.00 O ATOM 103 CB TYR A 10 10.869 -1.940 -9.458 1.00 0.00 C ATOM 104 CG TYR A 10 12.207 -1.629 -8.828 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.991 -0.580 -9.294 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.688 -2.383 -7.764 1.00 0.00 C ATOM 107 CE1 TYR A 10 14.214 -0.293 -8.722 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.910 -2.102 -7.184 1.00 0.00 C ATOM 109 CZ TYR A 10 14.670 -1.057 -7.667 1.00 0.00 C ATOM 110 OH TYR A 10 15.888 -0.773 -7.093 1.00 0.00 O ATOM 0 H TYR A 10 8.673 -1.767 -10.564 1.00 0.00 H new ATOM 0 HA TYR A 10 9.422 -1.623 -7.900 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.670 -3.007 -9.360 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.920 -1.722 -10.525 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.637 0.021 -10.118 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.096 -3.203 -7.384 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.811 0.525 -9.098 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.268 -2.697 -6.357 1.00 0.00 H new ATOM 0 HH TYR A 10 16.060 -1.403 -6.363 1.00 0.00 H new ATOM 120 N GLY A 11 10.152 0.646 -7.286 1.00 0.00 N ATOM 121 CA GLY A 11 10.545 1.990 -6.906 1.00 0.00 C ATOM 122 C GLY A 11 9.418 2.760 -6.247 1.00 0.00 C ATOM 123 O GLY A 11 9.625 3.438 -5.241 1.00 0.00 O ATOM 0 H GLY A 11 9.900 0.037 -6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.393 1.938 -6.223 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.881 2.531 -7.791 1.00 0.00 H new ATOM 127 N TRP A 12 8.222 2.657 -6.816 1.00 0.00 N ATOM 128 CA TRP A 12 7.058 3.351 -6.279 1.00 0.00 C ATOM 129 C TRP A 12 6.415 2.546 -5.155 1.00 0.00 C ATOM 130 O TRP A 12 6.643 1.343 -5.034 1.00 0.00 O ATOM 131 CB TRP A 12 6.036 3.609 -7.387 1.00 0.00 C ATOM 132 CG TRP A 12 6.490 4.629 -8.388 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.214 4.397 -9.523 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.251 6.040 -8.342 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.440 5.580 -10.185 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.859 6.602 -9.482 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.582 6.883 -7.451 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.817 7.967 -9.750 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.542 8.238 -7.718 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.156 8.769 -8.861 1.00 0.00 C ATOM 0 H TRP A 12 8.033 2.099 -7.649 1.00 0.00 H new ATOM 0 HA TRP A 12 7.391 4.306 -5.872 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.826 2.672 -7.903 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.100 3.942 -6.938 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.558 3.427 -9.851 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.957 5.681 -11.059 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.104 6.482 -6.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.290 8.379 -10.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.029 8.899 -7.035 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.106 9.832 -9.043 1.00 0.00 H new ATOM 151 N GLU A 13 5.611 3.217 -4.337 1.00 0.00 N ATOM 152 CA GLU A 13 4.936 2.562 -3.223 1.00 0.00 C ATOM 153 C GLU A 13 3.690 3.340 -2.808 1.00 0.00 C ATOM 154 O GLU A 13 3.761 4.532 -2.512 1.00 0.00 O ATOM 155 CB GLU A 13 5.886 2.425 -2.031 1.00 0.00 C ATOM 156 CG GLU A 13 5.267 1.717 -0.837 1.00 0.00 C ATOM 157 CD GLU A 13 6.299 1.297 0.191 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.459 1.049 -0.199 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.946 1.216 1.386 1.00 0.00 O ATOM 0 H GLU A 13 5.411 4.213 -4.425 1.00 0.00 H new ATOM 0 HA GLU A 13 4.630 1.568 -3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.775 1.878 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.215 3.418 -1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.538 2.376 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.724 0.837 -1.182 1.00 0.00 H new ATOM 166 N GLU A 14 2.551 2.655 -2.789 1.00 0.00 N ATOM 167 CA GLU A 14 1.289 3.282 -2.412 1.00 0.00 C ATOM 168 C GLU A 14 1.181 3.418 -0.896 1.00 0.00 C ATOM 169 O GLU A 14 1.090 2.423 -0.178 1.00 0.00 O ATOM 170 CB GLU A 14 0.109 2.468 -2.948 1.00 0.00 C ATOM 171 CG GLU A 14 -0.340 2.891 -4.336 1.00 0.00 C ATOM 172 CD GLU A 14 -1.119 1.804 -5.053 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.018 0.631 -4.637 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.827 2.126 -6.029 1.00 0.00 O ATOM 0 H GLU A 14 2.476 1.667 -3.030 1.00 0.00 H new ATOM 0 HA GLU A 14 1.262 4.279 -2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.386 1.414 -2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.730 2.563 -2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.959 3.785 -4.257 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.533 3.159 -4.930 1.00 0.00 H new ATOM 181 N ALA A 15 1.193 4.657 -0.417 1.00 0.00 N ATOM 182 CA ALA A 15 1.095 4.924 1.013 1.00 0.00 C ATOM 183 C ALA A 15 -0.124 5.785 1.328 1.00 0.00 C ATOM 184 O ALA A 15 -0.422 6.742 0.613 1.00 0.00 O ATOM 185 CB ALA A 15 2.364 5.599 1.512 1.00 0.00 C ATOM 0 H ALA A 15 1.270 5.492 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 15 0.977 3.971 1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.277 5.792 2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.219 4.947 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.507 6.541 0.983 1.00 0.00 H new ATOM 191 N TYR A 16 -0.824 5.439 2.403 1.00 0.00 N ATOM 192 CA TYR A 16 -2.013 6.179 2.811 1.00 0.00 C ATOM 193 C TYR A 16 -1.752 6.965 4.092 1.00 0.00 C ATOM 194 O TYR A 16 -0.825 6.662 4.843 1.00 0.00 O ATOM 195 CB TYR A 16 -3.189 5.222 3.016 1.00 0.00 C ATOM 196 CG TYR A 16 -3.491 4.366 1.808 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.566 3.443 1.336 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.703 4.480 1.137 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.839 2.659 0.232 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.985 3.699 0.033 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.049 2.791 -0.416 1.00 0.00 C ATOM 202 OH TYR A 16 -4.325 2.011 -1.516 1.00 0.00 O ATOM 0 H TYR A 16 -0.589 4.652 3.007 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.262 6.884 2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.975 4.574 3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.077 5.800 3.272 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.617 3.337 1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.437 5.192 1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.109 1.946 -0.122 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.933 3.799 -0.475 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.219 2.227 -1.854 1.00 0.00 H new ATOM 212 N THR A 17 -2.578 7.978 4.335 1.00 0.00 N ATOM 213 CA THR A 17 -2.438 8.809 5.524 1.00 0.00 C ATOM 214 C THR A 17 -3.342 8.317 6.649 1.00 0.00 C ATOM 215 O THR A 17 -4.223 7.486 6.431 1.00 0.00 O ATOM 216 CB THR A 17 -2.770 10.283 5.221 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.174 10.428 4.978 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.987 10.777 4.015 1.00 0.00 C ATOM 0 H THR A 17 -3.351 8.242 3.724 1.00 0.00 H new ATOM 0 HA THR A 17 -1.397 8.736 5.840 1.00 0.00 H new ATOM 0 HB THR A 17 -2.488 10.882 6.087 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.378 11.368 4.788 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.238 11.820 3.820 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.919 10.692 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.242 10.174 3.144 1.00 0.00 H new ATOM 226 N ALA A 18 -3.118 8.836 7.851 1.00 0.00 N ATOM 227 CA ALA A 18 -3.915 8.451 9.010 1.00 0.00 C ATOM 228 C ALA A 18 -5.399 8.694 8.760 1.00 0.00 C ATOM 229 O ALA A 18 -6.253 8.168 9.475 1.00 0.00 O ATOM 230 CB ALA A 18 -3.453 9.212 10.244 1.00 0.00 C ATOM 0 H ALA A 18 -2.391 9.524 8.048 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.772 7.384 9.181 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.056 8.915 11.102 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.405 8.984 10.441 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.566 10.283 10.074 1.00 0.00 H new ATOM 236 N ASP A 19 -5.700 9.493 7.743 1.00 0.00 N ATOM 237 CA ASP A 19 -7.083 9.806 7.399 1.00 0.00 C ATOM 238 C ASP A 19 -7.660 8.753 6.458 1.00 0.00 C ATOM 239 O ASP A 19 -8.790 8.301 6.634 1.00 0.00 O ATOM 240 CB ASP A 19 -7.170 11.189 6.753 1.00 0.00 C ATOM 241 CG ASP A 19 -8.597 11.595 6.443 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.128 11.152 5.403 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.184 12.354 7.242 1.00 0.00 O ATOM 0 H ASP A 19 -5.005 9.936 7.142 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.669 9.806 8.318 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.722 11.927 7.419 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.586 11.194 5.833 1.00 0.00 H new ATOM 248 N GLY A 20 -6.875 8.368 5.456 1.00 0.00 N ATOM 249 CA GLY A 20 -7.325 7.373 4.501 1.00 0.00 C ATOM 250 C GLY A 20 -6.861 7.672 3.090 1.00 0.00 C ATOM 251 O GLY A 20 -6.767 6.770 2.256 1.00 0.00 O ATOM 0 H GLY A 20 -5.935 8.728 5.289 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.956 6.392 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.414 7.323 4.519 1.00 0.00 H new ATOM 255 N ILE A 21 -6.571 8.940 2.820 1.00 0.00 N ATOM 256 CA ILE A 21 -6.114 9.355 1.500 1.00 0.00 C ATOM 257 C ILE A 21 -4.955 8.487 1.021 1.00 0.00 C ATOM 258 O ILE A 21 -4.213 7.923 1.825 1.00 0.00 O ATOM 259 CB ILE A 21 -5.672 10.830 1.494 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.872 11.745 1.750 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.005 11.178 0.172 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.484 13.153 2.145 1.00 0.00 C ATOM 0 H ILE A 21 -6.645 9.698 3.498 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.959 9.235 0.822 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.947 10.981 2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.487 11.785 0.851 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.488 11.312 2.538 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.698 12.224 0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.130 10.545 0.028 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.709 11.015 -0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.384 13.745 2.311 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.895 13.124 3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.894 13.605 1.348 1.00 0.00 H new ATOM 274 N LYS A 22 -4.804 8.385 -0.295 1.00 0.00 N ATOM 275 CA LYS A 22 -3.734 7.589 -0.884 1.00 0.00 C ATOM 276 C LYS A 22 -2.852 8.445 -1.787 1.00 0.00 C ATOM 277 O LYS A 22 -3.351 9.243 -2.582 1.00 0.00 O ATOM 278 CB LYS A 22 -4.318 6.421 -1.682 1.00 0.00 C ATOM 279 CG LYS A 22 -3.266 5.552 -2.347 1.00 0.00 C ATOM 280 CD LYS A 22 -2.929 6.052 -3.742 1.00 0.00 C ATOM 281 CE LYS A 22 -3.946 5.573 -4.766 1.00 0.00 C ATOM 282 NZ LYS A 22 -3.860 4.103 -4.987 1.00 0.00 N ATOM 0 H LYS A 22 -5.410 8.844 -0.975 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.120 7.196 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.920 5.802 -1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.989 6.814 -2.446 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.363 5.540 -1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.625 4.525 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.897 7.142 -3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.935 5.704 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.950 5.832 -4.429 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.783 6.092 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.622 3.915 -5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.122 3.702 -4.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.775 3.664 -4.761 1.00 0.00 H new ATOM 296 N TYR A 23 -1.541 8.274 -1.661 1.00 0.00 N ATOM 297 CA TYR A 23 -0.590 9.032 -2.466 1.00 0.00 C ATOM 298 C TYR A 23 0.526 8.130 -2.983 1.00 0.00 C ATOM 299 O TYR A 23 0.777 7.056 -2.435 1.00 0.00 O ATOM 300 CB TYR A 23 0.004 10.178 -1.646 1.00 0.00 C ATOM 301 CG TYR A 23 0.818 9.715 -0.459 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.202 9.360 0.735 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.203 9.635 -0.530 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.941 8.937 1.822 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.951 9.211 0.552 1.00 0.00 C ATOM 306 CZ TYR A 23 2.315 8.864 1.726 1.00 0.00 C ATOM 307 OH TYR A 23 3.057 8.443 2.806 1.00 0.00 O ATOM 0 H TYR A 23 -1.112 7.617 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.124 9.445 -3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.635 10.788 -2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.804 10.819 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.874 9.416 0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.704 9.909 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.446 8.665 2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.027 9.152 0.479 1.00 0.00 H new ATOM 0 HH TYR A 23 4.008 8.448 2.571 1.00 0.00 H new ATOM 317 N PHE A 24 1.194 8.575 -4.043 1.00 0.00 N ATOM 318 CA PHE A 24 2.284 7.809 -4.636 1.00 0.00 C ATOM 319 C PHE A 24 3.634 8.440 -4.306 1.00 0.00 C ATOM 320 O PHE A 24 3.842 9.634 -4.521 1.00 0.00 O ATOM 321 CB PHE A 24 2.107 7.721 -6.153 1.00 0.00 C ATOM 322 CG PHE A 24 0.828 7.051 -6.569 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.396 7.652 -6.325 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.851 5.820 -7.206 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.573 7.036 -6.706 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.323 5.201 -7.590 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.537 5.810 -7.340 1.00 0.00 C ATOM 0 H PHE A 24 0.999 9.462 -4.508 1.00 0.00 H new ATOM 0 HA PHE A 24 2.260 6.804 -4.215 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.135 8.726 -6.573 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.949 7.175 -6.578 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.431 8.612 -5.832 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.798 5.339 -7.404 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.521 7.514 -6.508 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.291 4.242 -8.085 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.456 5.328 -7.640 1.00 0.00 H new ATOM 337 N ILE A 25 4.547 7.629 -3.783 1.00 0.00 N ATOM 338 CA ILE A 25 5.876 8.106 -3.424 1.00 0.00 C ATOM 339 C ILE A 25 6.961 7.243 -4.058 1.00 0.00 C ATOM 340 O ILE A 25 6.891 6.015 -4.021 1.00 0.00 O ATOM 341 CB ILE A 25 6.076 8.121 -1.897 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.367 8.859 -1.536 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.101 6.701 -1.352 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.464 9.227 -0.072 1.00 0.00 C ATOM 0 H ILE A 25 4.390 6.638 -3.598 1.00 0.00 H new ATOM 0 HA ILE A 25 5.957 9.125 -3.803 1.00 0.00 H new ATOM 0 HB ILE A 25 5.239 8.650 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.220 8.234 -1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.437 9.766 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.243 6.728 -0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.157 6.207 -1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.921 6.149 -1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.404 9.747 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.631 9.878 0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.426 8.322 0.534 1.00 0.00 H new ATOM 356 N ASN A 26 7.963 7.893 -4.640 1.00 0.00 N ATOM 357 CA ASN A 26 9.064 7.185 -5.282 1.00 0.00 C ATOM 358 C ASN A 26 10.341 7.298 -4.454 1.00 0.00 C ATOM 359 O ASN A 26 11.013 8.329 -4.467 1.00 0.00 O ATOM 360 CB ASN A 26 9.304 7.739 -6.688 1.00 0.00 C ATOM 361 CG ASN A 26 10.452 7.045 -7.395 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.619 7.368 -7.172 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.125 6.086 -8.252 1.00 0.00 N ATOM 0 H ASN A 26 8.035 8.910 -4.680 1.00 0.00 H new ATOM 0 HA ASN A 26 8.792 6.132 -5.355 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.395 7.627 -7.280 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.513 8.807 -6.624 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.854 5.583 -8.757 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.144 5.852 -8.405 1.00 0.00 H new ATOM 370 N HIS A 27 10.669 6.229 -3.734 1.00 0.00 N ATOM 371 CA HIS A 27 11.866 6.207 -2.901 1.00 0.00 C ATOM 372 C HIS A 27 13.114 6.484 -3.734 1.00 0.00 C ATOM 373 O HIS A 27 13.955 7.300 -3.359 1.00 0.00 O ATOM 374 CB HIS A 27 11.998 4.857 -2.196 1.00 0.00 C ATOM 375 CG HIS A 27 10.898 4.582 -1.217 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.068 4.668 0.149 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.608 4.224 -1.412 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.930 4.372 0.751 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.028 4.099 -0.174 1.00 0.00 N ATOM 0 H HIS A 27 10.123 5.368 -3.711 1.00 0.00 H new ATOM 0 HA HIS A 27 11.770 6.992 -2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.013 4.065 -2.945 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.955 4.821 -1.675 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.124 4.066 -2.365 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.765 4.356 1.818 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.058 3.838 0.003 1.00 0.00 H new ATOM 387 N VAL A 28 13.227 5.797 -4.867 1.00 0.00 N ATOM 388 CA VAL A 28 14.372 5.968 -5.754 1.00 0.00 C ATOM 389 C VAL A 28 14.740 7.441 -5.897 1.00 0.00 C ATOM 390 O VAL A 28 15.915 7.790 -6.019 1.00 0.00 O ATOM 391 CB VAL A 28 14.092 5.382 -7.150 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.312 5.534 -8.047 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.678 3.922 -7.042 1.00 0.00 C ATOM 0 H VAL A 28 12.540 5.117 -5.192 1.00 0.00 H new ATOM 0 HA VAL A 28 15.206 5.430 -5.303 1.00 0.00 H new ATOM 0 HB VAL A 28 13.268 5.937 -7.600 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.096 5.114 -9.029 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.558 6.591 -8.150 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.157 5.006 -7.605 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.484 3.524 -8.038 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.479 3.351 -6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.774 3.844 -6.438 1.00 0.00 H new ATOM 403 N THR A 29 13.728 8.303 -5.881 1.00 0.00 N ATOM 404 CA THR A 29 13.945 9.738 -6.009 1.00 0.00 C ATOM 405 C THR A 29 13.247 10.502 -4.890 1.00 0.00 C ATOM 406 O THR A 29 13.035 11.710 -4.990 1.00 0.00 O ATOM 407 CB THR A 29 13.439 10.263 -7.366 1.00 0.00 C ATOM 408 OG1 THR A 29 12.121 9.766 -7.623 1.00 0.00 O ATOM 409 CG2 THR A 29 14.373 9.844 -8.491 1.00 0.00 C ATOM 0 H THR A 29 12.750 8.032 -5.781 1.00 0.00 H new ATOM 0 HA THR A 29 15.020 9.902 -5.941 1.00 0.00 H new ATOM 0 HB THR A 29 13.414 11.352 -7.323 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.151 8.790 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 29 13.995 10.226 -9.439 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.368 10.249 -8.307 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.426 8.756 -8.534 1.00 0.00 H new ATOM 417 N GLN A 30 12.894 9.790 -3.825 1.00 0.00 N ATOM 418 CA GLN A 30 12.220 10.403 -2.686 1.00 0.00 C ATOM 419 C GLN A 30 11.265 11.500 -3.145 1.00 0.00 C ATOM 420 O GLN A 30 11.287 12.616 -2.624 1.00 0.00 O ATOM 421 CB GLN A 30 13.246 10.979 -1.709 1.00 0.00 C ATOM 422 CG GLN A 30 13.857 9.938 -0.784 1.00 0.00 C ATOM 423 CD GLN A 30 14.491 10.552 0.448 1.00 0.00 C ATOM 424 OE1 GLN A 30 14.374 11.754 0.687 1.00 0.00 O ATOM 425 NE2 GLN A 30 15.167 9.728 1.239 1.00 0.00 N ATOM 0 H GLN A 30 13.063 8.789 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 30 11.641 9.631 -2.180 1.00 0.00 H new ATOM 0 HB2 GLN A 30 14.042 11.462 -2.275 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.768 11.752 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.085 9.232 -0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.610 9.369 -1.330 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.239 8.738 1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.615 10.084 2.083 1.00 0.00 H new ATOM 434 N THR A 31 10.426 11.176 -4.123 1.00 0.00 N ATOM 435 CA THR A 31 9.464 12.134 -4.653 1.00 0.00 C ATOM 436 C THR A 31 8.044 11.784 -4.223 1.00 0.00 C ATOM 437 O THR A 31 7.633 10.625 -4.286 1.00 0.00 O ATOM 438 CB THR A 31 9.521 12.195 -6.192 1.00 0.00 C ATOM 439 OG1 THR A 31 10.876 12.359 -6.625 1.00 0.00 O ATOM 440 CG2 THR A 31 8.672 13.342 -6.720 1.00 0.00 C ATOM 0 H THR A 31 10.393 10.257 -4.564 1.00 0.00 H new ATOM 0 HA THR A 31 9.734 13.109 -4.247 1.00 0.00 H new ATOM 0 HB THR A 31 9.124 11.259 -6.586 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.484 12.109 -5.899 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.728 13.365 -7.808 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.636 13.199 -6.413 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.043 14.285 -6.318 1.00 0.00 H new ATOM 448 N THR A 32 7.297 12.792 -3.784 1.00 0.00 N ATOM 449 CA THR A 32 5.923 12.591 -3.342 1.00 0.00 C ATOM 450 C THR A 32 4.935 13.229 -4.311 1.00 0.00 C ATOM 451 O THR A 32 4.890 14.451 -4.451 1.00 0.00 O ATOM 452 CB THR A 32 5.694 13.173 -1.935 1.00 0.00 C ATOM 453 OG1 THR A 32 5.981 14.576 -1.933 1.00 0.00 O ATOM 454 CG2 THR A 32 6.571 12.470 -0.909 1.00 0.00 C ATOM 0 H THR A 32 7.621 13.757 -3.725 1.00 0.00 H new ATOM 0 HA THR A 32 5.755 11.514 -3.313 1.00 0.00 H new ATOM 0 HB THR A 32 4.650 13.015 -1.666 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.837 14.941 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.392 12.898 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.331 11.407 -0.892 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.620 12.601 -1.176 1.00 0.00 H new ATOM 462 N SER A 33 4.144 12.395 -4.978 1.00 0.00 N ATOM 463 CA SER A 33 3.157 12.878 -5.937 1.00 0.00 C ATOM 464 C SER A 33 1.917 11.990 -5.935 1.00 0.00 C ATOM 465 O SER A 33 1.953 10.857 -5.455 1.00 0.00 O ATOM 466 CB SER A 33 3.761 12.928 -7.341 1.00 0.00 C ATOM 467 OG SER A 33 5.008 13.602 -7.337 1.00 0.00 O ATOM 0 H SER A 33 4.167 11.381 -4.872 1.00 0.00 H new ATOM 0 HA SER A 33 2.861 13.884 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.893 11.914 -7.719 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.073 13.434 -8.018 1.00 0.00 H new ATOM 0 HG SER A 33 5.374 13.619 -8.246 1.00 0.00 H new ATOM 473 N TRP A 34 0.822 12.513 -6.475 1.00 0.00 N ATOM 474 CA TRP A 34 -0.430 11.767 -6.537 1.00 0.00 C ATOM 475 C TRP A 34 -0.810 11.459 -7.981 1.00 0.00 C ATOM 476 O TRP A 34 -1.428 12.281 -8.658 1.00 0.00 O ATOM 477 CB TRP A 34 -1.551 12.557 -5.859 1.00 0.00 C ATOM 478 CG TRP A 34 -1.068 13.440 -4.748 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.232 14.514 -4.860 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.390 13.324 -3.358 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.015 15.072 -3.624 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.715 14.361 -2.685 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.185 12.445 -2.617 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.811 14.541 -1.308 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.279 12.625 -1.250 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.596 13.666 -0.607 1.00 0.00 C ATOM 0 H TRP A 34 0.775 13.450 -6.876 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.289 10.824 -6.010 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.057 13.169 -6.606 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.290 11.860 -5.464 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.196 14.872 -5.785 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.572 15.884 -3.436 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.716 11.640 -3.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.285 15.342 -0.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.890 11.951 -0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.691 13.780 0.463 1.00 0.00 H new ATOM 497 N ILE A 35 -0.438 10.272 -8.446 1.00 0.00 N ATOM 498 CA ILE A 35 -0.741 9.856 -9.809 1.00 0.00 C ATOM 499 C ILE A 35 -0.796 8.337 -9.922 1.00 0.00 C ATOM 500 O ILE A 35 -0.526 7.622 -8.956 1.00 0.00 O ATOM 501 CB ILE A 35 0.300 10.396 -10.808 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.715 10.048 -10.341 1.00 0.00 C ATOM 503 CG2 ILE A 35 0.146 11.901 -10.972 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.704 9.893 -11.474 1.00 0.00 C ATOM 0 H ILE A 35 0.074 9.581 -7.898 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.718 10.272 -10.054 1.00 0.00 H new ATOM 0 HB ILE A 35 0.131 9.925 -11.776 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.068 10.827 -9.666 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.682 9.121 -9.769 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.888 12.268 -11.681 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.853 12.126 -11.344 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.292 12.389 -10.008 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.686 9.647 -11.069 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.374 9.094 -12.138 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.766 10.827 -12.033 1.00 0.00 H new ATOM 516 N HIS A 36 -1.147 7.849 -11.107 1.00 0.00 N ATOM 517 CA HIS A 36 -1.235 6.413 -11.347 1.00 0.00 C ATOM 518 C HIS A 36 -0.267 5.985 -12.446 1.00 0.00 C ATOM 519 O HIS A 36 -0.614 5.929 -13.626 1.00 0.00 O ATOM 520 CB HIS A 36 -2.664 6.025 -11.731 1.00 0.00 C ATOM 521 CG HIS A 36 -3.039 4.636 -11.316 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.479 3.506 -11.875 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.924 4.197 -10.391 1.00 0.00 C ATOM 524 CE1 HIS A 36 -3.003 2.433 -11.312 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.883 2.824 -10.407 1.00 0.00 N ATOM 0 H HIS A 36 -1.375 8.427 -11.916 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.962 5.899 -10.426 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.358 6.731 -11.276 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.779 6.116 -12.811 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -1.771 3.500 -12.609 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.547 4.812 -9.758 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.755 1.409 -11.551 1.00 0.00 H new ATOM 533 N PRO A 37 0.978 5.676 -12.052 1.00 0.00 N ATOM 534 CA PRO A 37 2.021 5.249 -12.988 1.00 0.00 C ATOM 535 C PRO A 37 1.754 3.861 -13.561 1.00 0.00 C ATOM 536 O PRO A 37 2.559 3.327 -14.323 1.00 0.00 O ATOM 537 CB PRO A 37 3.287 5.237 -12.127 1.00 0.00 C ATOM 538 CG PRO A 37 2.796 5.033 -10.736 1.00 0.00 C ATOM 539 CD PRO A 37 1.461 5.721 -10.662 1.00 0.00 C ATOM 0 HA PRO A 37 2.084 5.907 -13.855 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.964 4.438 -12.429 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.838 6.173 -12.219 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.701 3.971 -10.508 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.492 5.454 -10.011 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.781 5.207 -9.983 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.556 6.746 -10.302 1.00 0.00 H new ATOM 547 N VAL A 38 0.616 3.282 -13.189 1.00 0.00 N ATOM 548 CA VAL A 38 0.241 1.956 -13.667 1.00 0.00 C ATOM 549 C VAL A 38 -1.021 2.016 -14.519 1.00 0.00 C ATOM 550 O VAL A 38 -1.967 2.734 -14.196 1.00 0.00 O ATOM 551 CB VAL A 38 0.011 0.982 -12.496 1.00 0.00 C ATOM 552 CG1 VAL A 38 -0.417 -0.383 -13.014 1.00 0.00 C ATOM 553 CG2 VAL A 38 1.266 0.868 -11.644 1.00 0.00 C ATOM 0 H VAL A 38 -0.062 3.710 -12.558 1.00 0.00 H new ATOM 0 HA VAL A 38 1.069 1.592 -14.275 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.791 1.375 -11.871 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.575 -1.058 -12.173 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.344 -0.284 -13.579 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.361 -0.787 -13.662 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.086 0.176 -10.821 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.089 0.498 -12.256 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.524 1.848 -11.243 1.00 0.00 H new ATOM 563 N MET A 39 -1.028 1.257 -15.610 1.00 0.00 N ATOM 564 CA MET A 39 -2.176 1.223 -16.509 1.00 0.00 C ATOM 565 C MET A 39 -3.220 0.224 -16.020 1.00 0.00 C ATOM 566 O MET A 39 -4.420 0.496 -16.063 1.00 0.00 O ATOM 567 CB MET A 39 -1.730 0.859 -17.927 1.00 0.00 C ATOM 568 CG MET A 39 -1.192 -0.558 -18.049 1.00 0.00 C ATOM 569 SD MET A 39 -0.889 -1.040 -19.760 1.00 0.00 S ATOM 570 CE MET A 39 -2.549 -1.448 -20.296 1.00 0.00 C ATOM 0 H MET A 39 -0.252 0.658 -15.893 1.00 0.00 H new ATOM 0 HA MET A 39 -2.626 2.216 -16.521 1.00 0.00 H new ATOM 0 HB2 MET A 39 -2.574 0.978 -18.607 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.960 1.560 -18.248 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.264 -0.640 -17.483 1.00 0.00 H new ATOM 0 HG3 MET A 39 -1.902 -1.252 -17.600 1.00 0.00 H new ATOM 0 HE1 MET A 39 -2.583 -2.490 -20.612 1.00 0.00 H new ATOM 0 HE2 MET A 39 -3.245 -1.296 -19.471 1.00 0.00 H new ATOM 0 HE3 MET A 39 -2.830 -0.806 -21.131 1.00 0.00 H new ATOM 580 N SER A 40 -2.755 -0.931 -15.556 1.00 0.00 N ATOM 581 CA SER A 40 -3.650 -1.972 -15.062 1.00 0.00 C ATOM 582 C SER A 40 -3.436 -2.210 -13.571 1.00 0.00 C ATOM 583 O SER A 40 -4.322 -2.708 -12.878 1.00 0.00 O ATOM 584 CB SER A 40 -3.428 -3.273 -15.835 1.00 0.00 C ATOM 585 OG SER A 40 -4.505 -4.173 -15.638 1.00 0.00 O ATOM 0 H SER A 40 -1.764 -1.170 -15.512 1.00 0.00 H new ATOM 0 HA SER A 40 -4.676 -1.637 -15.215 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.322 -3.055 -16.898 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.497 -3.738 -15.511 1.00 0.00 H new ATOM 0 HG SER A 40 -4.340 -4.996 -16.144 1.00 0.00 H new TER 591 SER A 40