USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 24 SER OG : rot -99:sc= -0.916 USER MOD Set 1.2: A 27 THR OG1 : rot -90:sc= -0.999 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -45:sc= 1.11 USER MOD Single : A 10 TYR OH : rot 144:sc= 0.0857 USER MOD Single : A 12 TYR OH : rot 154:sc= 1.03 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= 0.884 (180deg=0.463) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.347 -8.973 -3.184 1.00 0.00 N ATOM 2 CA ALA A 1 3.168 -7.597 -3.730 1.00 0.00 C ATOM 3 C ALA A 1 2.708 -6.645 -2.623 1.00 0.00 C ATOM 4 O ALA A 1 1.797 -6.944 -1.874 1.00 0.00 O ATOM 5 CB ALA A 1 2.087 -7.733 -4.802 1.00 0.00 C ATOM 0 H1 ALA A 1 3.659 -9.610 -3.944 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.063 -8.957 -2.430 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.444 -9.313 -2.797 1.00 0.00 H new ATOM 0 HA ALA A 1 4.095 -7.190 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.897 -6.759 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.422 -8.430 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.170 -8.108 -4.348 1.00 0.00 H new ATOM 13 N LYS A 2 3.336 -5.502 -2.516 1.00 0.00 N ATOM 14 CA LYS A 2 2.945 -4.521 -1.460 1.00 0.00 C ATOM 15 C LYS A 2 2.577 -3.177 -2.095 1.00 0.00 C ATOM 16 O LYS A 2 2.753 -2.975 -3.281 1.00 0.00 O ATOM 17 CB LYS A 2 4.184 -4.381 -0.577 1.00 0.00 C ATOM 18 CG LYS A 2 4.407 -5.678 0.204 1.00 0.00 C ATOM 19 CD LYS A 2 4.979 -5.354 1.585 1.00 0.00 C ATOM 20 CE LYS A 2 5.914 -6.482 2.029 1.00 0.00 C ATOM 21 NZ LYS A 2 7.277 -6.023 1.645 1.00 0.00 N ATOM 0 H LYS A 2 4.105 -5.205 -3.117 1.00 0.00 H new ATOM 0 HA LYS A 2 2.074 -4.848 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.057 -4.159 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.059 -3.546 0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.466 -6.219 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.091 -6.329 -0.340 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.522 -4.409 1.553 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.170 -5.233 2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.843 -6.654 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.661 -7.422 1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.976 -6.744 1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.316 -5.874 0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.493 -5.130 2.133 1.00 0.00 H new ATOM 35 N TRP A 3 2.068 -2.260 -1.312 1.00 0.00 N ATOM 36 CA TRP A 3 1.685 -0.923 -1.862 1.00 0.00 C ATOM 37 C TRP A 3 2.118 0.171 -0.886 1.00 0.00 C ATOM 38 O TRP A 3 1.566 0.301 0.190 1.00 0.00 O ATOM 39 CB TRP A 3 0.159 -0.959 -1.986 1.00 0.00 C ATOM 40 CG TRP A 3 -0.228 -1.588 -3.285 1.00 0.00 C ATOM 41 CD1 TRP A 3 -0.089 -2.896 -3.602 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.827 -0.949 -4.439 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.547 -3.091 -4.895 1.00 0.00 N ATOM 44 CE2 TRP A 3 -1.017 -1.917 -5.451 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.212 0.369 -4.699 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.573 -1.580 -6.686 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.775 0.717 -5.937 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.953 -0.256 -6.931 1.00 0.00 C ATOM 0 H TRP A 3 1.901 -2.379 -0.313 1.00 0.00 H new ATOM 0 HA TRP A 3 2.159 -0.714 -2.821 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.269 -1.522 -1.157 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.244 0.052 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.312 -3.661 -2.954 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.538 -3.990 -5.377 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.075 1.126 -3.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.709 -2.335 -7.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.072 1.738 -6.125 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.383 0.016 -7.884 1.00 0.00 H new ATOM 59 N VAL A 4 3.108 0.946 -1.246 1.00 0.00 N ATOM 60 CA VAL A 4 3.589 2.019 -0.324 1.00 0.00 C ATOM 61 C VAL A 4 2.738 3.282 -0.447 1.00 0.00 C ATOM 62 O VAL A 4 2.189 3.588 -1.488 1.00 0.00 O ATOM 63 CB VAL A 4 5.044 2.290 -0.733 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.105 2.752 -2.193 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.639 3.378 0.173 1.00 0.00 C ATOM 0 H VAL A 4 3.603 0.883 -2.136 1.00 0.00 H new ATOM 0 HA VAL A 4 3.515 1.711 0.719 1.00 0.00 H new ATOM 0 HB VAL A 4 5.619 1.370 -0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.142 2.941 -2.472 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.692 1.976 -2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.525 3.668 -2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.672 3.569 -0.118 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.058 4.294 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.611 3.044 1.210 1.00 0.00 H new ATOM 75 N LEU A 5 2.637 4.013 0.629 1.00 0.00 N ATOM 76 CA LEU A 5 1.842 5.267 0.633 1.00 0.00 C ATOM 77 C LEU A 5 2.788 6.467 0.738 1.00 0.00 C ATOM 78 O LEU A 5 3.512 6.611 1.705 1.00 0.00 O ATOM 79 CB LEU A 5 0.962 5.154 1.883 1.00 0.00 C ATOM 80 CG LEU A 5 -0.489 5.491 1.544 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.347 5.317 2.796 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.587 6.941 1.059 1.00 0.00 C ATOM 0 H LEU A 5 3.081 3.788 1.519 1.00 0.00 H new ATOM 0 HA LEU A 5 1.248 5.405 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.022 4.144 2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.328 5.830 2.656 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.842 4.826 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.384 5.556 2.562 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.281 4.285 3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.988 5.986 3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.624 7.175 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.236 7.612 1.843 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.029 7.069 0.169 1.00 0.00 H new ATOM 94 N LYS A 6 2.796 7.321 -0.253 1.00 0.00 N ATOM 95 CA LYS A 6 3.706 8.512 -0.221 1.00 0.00 C ATOM 96 C LYS A 6 3.455 9.367 1.030 1.00 0.00 C ATOM 97 O LYS A 6 4.295 10.154 1.425 1.00 0.00 O ATOM 98 CB LYS A 6 3.371 9.307 -1.485 1.00 0.00 C ATOM 99 CG LYS A 6 3.709 8.467 -2.720 1.00 0.00 C ATOM 100 CD LYS A 6 5.189 8.639 -3.069 1.00 0.00 C ATOM 101 CE LYS A 6 5.347 9.707 -4.161 1.00 0.00 C ATOM 102 NZ LYS A 6 6.192 10.770 -3.547 1.00 0.00 N ATOM 0 H LYS A 6 2.212 7.247 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 6 4.754 8.214 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.314 9.573 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.935 10.240 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.490 7.417 -2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.088 8.774 -3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.750 8.929 -2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.603 7.691 -3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.820 9.293 -5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.379 10.102 -4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.343 11.535 -4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.714 11.151 -2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.110 10.367 -3.270 1.00 0.00 H new ATOM 116 N ILE A 7 2.309 9.226 1.648 1.00 0.00 N ATOM 117 CA ILE A 7 2.005 10.039 2.868 1.00 0.00 C ATOM 118 C ILE A 7 2.965 9.680 4.011 1.00 0.00 C ATOM 119 O ILE A 7 3.665 10.534 4.526 1.00 0.00 O ATOM 120 CB ILE A 7 0.555 9.689 3.236 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.383 10.076 2.078 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.138 10.442 4.505 1.00 0.00 C ATOM 123 CD1 ILE A 7 -0.285 11.580 1.791 1.00 0.00 C ATOM 0 H ILE A 7 1.570 8.584 1.361 1.00 0.00 H new ATOM 0 HA ILE A 7 2.128 11.107 2.688 1.00 0.00 H new ATOM 0 HB ILE A 7 0.486 8.616 3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.120 9.511 1.184 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.410 9.814 2.330 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.891 10.187 4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.794 10.159 5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.214 11.516 4.333 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.954 11.838 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.571 12.140 2.682 1.00 0.00 H new ATOM 0 HD13 ILE A 7 0.739 11.832 1.517 1.00 0.00 H new ATOM 135 N THR A 8 2.996 8.434 4.422 1.00 0.00 N ATOM 136 CA THR A 8 3.906 8.040 5.545 1.00 0.00 C ATOM 137 C THR A 8 4.600 6.703 5.259 1.00 0.00 C ATOM 138 O THR A 8 4.973 5.987 6.170 1.00 0.00 O ATOM 139 CB THR A 8 2.991 7.922 6.770 1.00 0.00 C ATOM 140 OG1 THR A 8 3.767 7.542 7.899 1.00 0.00 O ATOM 141 CG2 THR A 8 1.901 6.870 6.522 1.00 0.00 C ATOM 0 H THR A 8 2.434 7.677 4.031 1.00 0.00 H new ATOM 0 HA THR A 8 4.704 8.768 5.691 1.00 0.00 H new ATOM 0 HB THR A 8 2.515 8.885 6.953 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.376 6.817 7.648 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.259 6.797 7.400 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.303 7.162 5.659 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.366 5.903 6.331 1.00 0.00 H new ATOM 149 N GLY A 9 4.783 6.364 4.007 1.00 0.00 N ATOM 150 CA GLY A 9 5.461 5.077 3.668 1.00 0.00 C ATOM 151 C GLY A 9 4.620 3.886 4.141 1.00 0.00 C ATOM 152 O GLY A 9 5.125 2.787 4.287 1.00 0.00 O ATOM 0 H GLY A 9 4.492 6.924 3.206 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.618 5.014 2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.445 5.043 4.136 1.00 0.00 H new ATOM 156 N TYR A 10 3.342 4.082 4.369 1.00 0.00 N ATOM 157 CA TYR A 10 2.471 2.946 4.818 1.00 0.00 C ATOM 158 C TYR A 10 2.480 1.853 3.730 1.00 0.00 C ATOM 159 O TYR A 10 2.403 2.145 2.551 1.00 0.00 O ATOM 160 CB TYR A 10 1.076 3.581 5.017 1.00 0.00 C ATOM 161 CG TYR A 10 -0.015 2.530 5.012 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.589 2.138 3.800 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.447 1.953 6.212 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.595 1.169 3.783 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.454 0.983 6.197 1.00 0.00 C ATOM 166 CZ TYR A 10 -2.029 0.590 4.982 1.00 0.00 C ATOM 167 OH TYR A 10 -3.021 -0.369 4.968 1.00 0.00 O ATOM 0 H TYR A 10 2.865 4.977 4.264 1.00 0.00 H new ATOM 0 HA TYR A 10 2.803 2.464 5.738 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.054 4.126 5.961 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.888 4.306 4.225 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.255 2.585 2.875 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.003 2.257 7.148 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.038 0.866 2.846 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.788 0.537 7.122 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.836 -1.041 5.657 1.00 0.00 H new ATOM 177 N ILE A 11 2.600 0.606 4.119 1.00 0.00 N ATOM 178 CA ILE A 11 2.645 -0.497 3.103 1.00 0.00 C ATOM 179 C ILE A 11 1.494 -1.489 3.298 1.00 0.00 C ATOM 180 O ILE A 11 1.320 -2.043 4.368 1.00 0.00 O ATOM 181 CB ILE A 11 3.969 -1.234 3.345 1.00 0.00 C ATOM 182 CG1 ILE A 11 5.153 -0.251 3.371 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.185 -2.273 2.240 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.262 0.491 2.037 1.00 0.00 C ATOM 0 H ILE A 11 2.669 0.304 5.091 1.00 0.00 H new ATOM 0 HA ILE A 11 2.560 -0.086 2.097 1.00 0.00 H new ATOM 0 HB ILE A 11 3.916 -1.730 4.314 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.021 0.465 4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.078 -0.792 3.570 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.125 -2.797 2.412 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.364 -2.990 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.220 -1.773 1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.104 1.182 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.416 -0.228 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.343 1.048 1.854 1.00 0.00 H new ATOM 196 N TYR A 12 0.745 -1.756 2.258 1.00 0.00 N ATOM 197 CA TYR A 12 -0.353 -2.762 2.363 1.00 0.00 C ATOM 198 C TYR A 12 0.210 -4.104 1.887 1.00 0.00 C ATOM 199 O TYR A 12 0.544 -4.264 0.726 1.00 0.00 O ATOM 200 CB TYR A 12 -1.482 -2.252 1.441 1.00 0.00 C ATOM 201 CG TYR A 12 -2.474 -3.364 1.125 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.333 -3.846 2.122 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.528 -3.914 -0.167 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.243 -4.872 1.829 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.442 -4.940 -0.457 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.296 -5.416 0.544 1.00 0.00 C ATOM 207 OH TYR A 12 -5.195 -6.424 0.266 1.00 0.00 O ATOM 0 H TYR A 12 0.847 -1.320 1.341 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.738 -2.894 3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.001 -1.422 1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.054 -1.868 0.515 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.294 -3.427 3.117 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.866 -3.547 -0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.904 -5.242 2.599 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.486 -5.361 -1.451 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.413 -6.414 -0.689 1.00 0.00 H new ATOM 217 N ASP A 13 0.324 -5.059 2.769 1.00 0.00 N ATOM 218 CA ASP A 13 0.875 -6.382 2.362 1.00 0.00 C ATOM 219 C ASP A 13 -0.214 -7.191 1.663 1.00 0.00 C ATOM 220 O ASP A 13 -0.870 -8.021 2.259 1.00 0.00 O ATOM 221 CB ASP A 13 1.312 -7.052 3.665 1.00 0.00 C ATOM 222 CG ASP A 13 2.021 -8.374 3.355 1.00 0.00 C ATOM 223 OD1 ASP A 13 2.651 -8.458 2.314 1.00 0.00 O ATOM 224 OD2 ASP A 13 1.921 -9.280 4.167 1.00 0.00 O ATOM 0 H ASP A 13 0.060 -4.981 3.751 1.00 0.00 H new ATOM 0 HA ASP A 13 1.708 -6.298 1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.980 -6.392 4.218 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.445 -7.234 4.300 1.00 0.00 H new ATOM 229 N GLU A 14 -0.409 -6.937 0.393 1.00 0.00 N ATOM 230 CA GLU A 14 -1.461 -7.668 -0.382 1.00 0.00 C ATOM 231 C GLU A 14 -1.272 -9.188 -0.271 1.00 0.00 C ATOM 232 O GLU A 14 -2.202 -9.944 -0.473 1.00 0.00 O ATOM 233 CB GLU A 14 -1.289 -7.199 -1.833 1.00 0.00 C ATOM 234 CG GLU A 14 -2.425 -7.744 -2.697 1.00 0.00 C ATOM 235 CD GLU A 14 -1.858 -8.382 -3.969 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.112 -7.710 -4.663 1.00 0.00 O ATOM 237 OE2 GLU A 14 -2.178 -9.531 -4.226 1.00 0.00 O ATOM 0 H GLU A 14 0.119 -6.250 -0.145 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.461 -7.459 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.281 -6.110 -1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.330 -7.539 -2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.998 -8.481 -2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.112 -6.939 -2.959 1.00 0.00 H new ATOM 244 N ASP A 15 -0.086 -9.640 0.065 1.00 0.00 N ATOM 245 CA ASP A 15 0.137 -11.112 0.206 1.00 0.00 C ATOM 246 C ASP A 15 -0.717 -11.636 1.362 1.00 0.00 C ATOM 247 O ASP A 15 -1.205 -12.750 1.338 1.00 0.00 O ATOM 248 CB ASP A 15 1.627 -11.273 0.519 1.00 0.00 C ATOM 249 CG ASP A 15 2.084 -12.677 0.118 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.007 -12.990 -1.058 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.501 -13.416 0.994 1.00 0.00 O ATOM 0 H ASP A 15 0.731 -9.057 0.246 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.138 -11.668 -0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.206 -10.523 -0.020 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.806 -11.111 1.582 1.00 0.00 H new ATOM 256 N ALA A 16 -0.909 -10.820 2.367 1.00 0.00 N ATOM 257 CA ALA A 16 -1.742 -11.229 3.534 1.00 0.00 C ATOM 258 C ALA A 16 -3.049 -10.440 3.523 1.00 0.00 C ATOM 259 O ALA A 16 -4.115 -10.973 3.757 1.00 0.00 O ATOM 260 CB ALA A 16 -0.914 -10.855 4.765 1.00 0.00 C ATOM 0 H ALA A 16 -0.520 -9.879 2.428 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.992 -12.290 3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.462 -11.126 5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.035 -11.391 4.742 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.725 -9.782 4.764 1.00 0.00 H new ATOM 266 N GLY A 17 -2.960 -9.164 3.256 1.00 0.00 N ATOM 267 CA GLY A 17 -4.178 -8.310 3.226 1.00 0.00 C ATOM 268 C GLY A 17 -4.008 -7.147 4.204 1.00 0.00 C ATOM 269 O GLY A 17 -3.242 -6.234 3.970 1.00 0.00 O ATOM 0 H GLY A 17 -2.087 -8.675 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.344 -7.930 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.055 -8.899 3.494 1.00 0.00 H new ATOM 273 N ASP A 18 -4.720 -7.175 5.304 1.00 0.00 N ATOM 274 CA ASP A 18 -4.629 -6.077 6.325 1.00 0.00 C ATOM 275 C ASP A 18 -5.700 -6.300 7.406 1.00 0.00 C ATOM 276 O ASP A 18 -6.828 -5.882 7.242 1.00 0.00 O ATOM 277 CB ASP A 18 -4.905 -4.752 5.583 1.00 0.00 C ATOM 278 CG ASP A 18 -3.695 -3.822 5.714 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.632 -4.192 5.240 1.00 0.00 O ATOM 280 OD2 ASP A 18 -3.851 -2.756 6.285 1.00 0.00 O ATOM 0 H ASP A 18 -5.371 -7.923 5.544 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.650 -6.059 6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.111 -4.950 4.531 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.791 -4.271 5.996 1.00 0.00 H new ATOM 285 N PRO A 19 -5.319 -6.951 8.480 1.00 0.00 N ATOM 286 CA PRO A 19 -6.283 -7.213 9.579 1.00 0.00 C ATOM 287 C PRO A 19 -6.724 -5.905 10.254 1.00 0.00 C ATOM 288 O PRO A 19 -7.684 -5.884 11.001 1.00 0.00 O ATOM 289 CB PRO A 19 -5.497 -8.105 10.541 1.00 0.00 C ATOM 290 CG PRO A 19 -4.064 -7.803 10.252 1.00 0.00 C ATOM 291 CD PRO A 19 -3.987 -7.494 8.781 1.00 0.00 C ATOM 0 HA PRO A 19 -7.205 -7.681 9.233 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.747 -7.885 11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.721 -9.159 10.376 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.717 -6.957 10.846 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.429 -8.652 10.505 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.200 -6.773 8.562 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.774 -8.387 8.193 1.00 0.00 H new ATOM 299 N ASP A 20 -6.042 -4.813 9.991 1.00 0.00 N ATOM 300 CA ASP A 20 -6.440 -3.512 10.612 1.00 0.00 C ATOM 301 C ASP A 20 -7.659 -2.935 9.882 1.00 0.00 C ATOM 302 O ASP A 20 -8.561 -2.400 10.497 1.00 0.00 O ATOM 303 CB ASP A 20 -5.226 -2.597 10.438 1.00 0.00 C ATOM 304 CG ASP A 20 -4.176 -2.934 11.498 1.00 0.00 C ATOM 305 OD1 ASP A 20 -4.558 -3.138 12.639 1.00 0.00 O ATOM 306 OD2 ASP A 20 -3.007 -2.983 11.151 1.00 0.00 O ATOM 0 H ASP A 20 -5.230 -4.769 9.375 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.716 -3.621 11.661 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.804 -2.721 9.441 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.528 -1.554 10.529 1.00 0.00 H new ATOM 311 N ASN A 21 -7.690 -3.047 8.577 1.00 0.00 N ATOM 312 CA ASN A 21 -8.850 -2.511 7.799 1.00 0.00 C ATOM 313 C ASN A 21 -9.847 -3.631 7.472 1.00 0.00 C ATOM 314 O ASN A 21 -10.687 -3.482 6.605 1.00 0.00 O ATOM 315 CB ASN A 21 -8.239 -1.950 6.510 1.00 0.00 C ATOM 316 CG ASN A 21 -7.837 -0.491 6.730 1.00 0.00 C ATOM 317 OD1 ASN A 21 -8.676 0.351 6.988 1.00 0.00 O ATOM 318 ND2 ASN A 21 -6.580 -0.152 6.640 1.00 0.00 N ATOM 0 H ASN A 21 -6.961 -3.487 8.016 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.400 -1.754 8.359 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.368 -2.539 6.221 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.957 -2.021 5.693 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.302 0.818 6.786 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.876 -0.857 6.424 1.00 0.00 H new ATOM 325 N GLY A 22 -9.763 -4.756 8.151 1.00 0.00 N ATOM 326 CA GLY A 22 -10.706 -5.884 7.871 1.00 0.00 C ATOM 327 C GLY A 22 -10.613 -6.274 6.394 1.00 0.00 C ATOM 328 O GLY A 22 -11.590 -6.232 5.669 1.00 0.00 O ATOM 0 H GLY A 22 -9.080 -4.938 8.887 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.462 -6.740 8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.726 -5.588 8.116 1.00 0.00 H new ATOM 332 N ILE A 23 -9.440 -6.638 5.942 1.00 0.00 N ATOM 333 CA ILE A 23 -9.268 -7.015 4.507 1.00 0.00 C ATOM 334 C ILE A 23 -9.248 -8.537 4.348 1.00 0.00 C ATOM 335 O ILE A 23 -8.951 -9.267 5.275 1.00 0.00 O ATOM 336 CB ILE A 23 -7.919 -6.412 4.094 1.00 0.00 C ATOM 337 CG1 ILE A 23 -7.940 -4.889 4.314 1.00 0.00 C ATOM 338 CG2 ILE A 23 -7.639 -6.717 2.617 1.00 0.00 C ATOM 339 CD1 ILE A 23 -8.982 -4.228 3.404 1.00 0.00 C ATOM 0 H ILE A 23 -8.592 -6.690 6.507 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.086 -6.647 3.888 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.131 -6.853 4.705 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.168 -4.670 5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.954 -4.473 4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.680 -6.285 2.332 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.610 -7.796 2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.428 -6.286 2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.982 -3.151 3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.736 -4.431 2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.969 -4.631 3.629 1.00 0.00 H new ATOM 351 N SER A 24 -9.559 -9.009 3.171 1.00 0.00 N ATOM 352 CA SER A 24 -9.562 -10.480 2.918 1.00 0.00 C ATOM 353 C SER A 24 -8.116 -10.997 2.824 1.00 0.00 C ATOM 354 O SER A 24 -7.209 -10.232 2.560 1.00 0.00 O ATOM 355 CB SER A 24 -10.295 -10.640 1.580 1.00 0.00 C ATOM 356 OG SER A 24 -9.870 -11.836 0.936 1.00 0.00 O ATOM 0 H SER A 24 -9.813 -8.435 2.367 1.00 0.00 H new ATOM 0 HA SER A 24 -10.045 -11.048 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.372 -10.669 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.094 -9.781 0.940 1.00 0.00 H new ATOM 0 HG SER A 24 -9.202 -11.620 0.253 1.00 0.00 H new ATOM 362 N PRO A 25 -7.936 -12.283 3.046 1.00 0.00 N ATOM 363 CA PRO A 25 -6.574 -12.872 2.980 1.00 0.00 C ATOM 364 C PRO A 25 -6.089 -12.928 1.529 1.00 0.00 C ATOM 365 O PRO A 25 -6.586 -13.700 0.731 1.00 0.00 O ATOM 366 CB PRO A 25 -6.758 -14.276 3.547 1.00 0.00 C ATOM 367 CG PRO A 25 -8.199 -14.600 3.322 1.00 0.00 C ATOM 368 CD PRO A 25 -8.954 -13.297 3.371 1.00 0.00 C ATOM 0 HA PRO A 25 -5.830 -12.294 3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.109 -14.993 3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.507 -14.309 4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.338 -15.091 2.359 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.564 -15.287 4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.774 -13.284 2.653 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.389 -13.125 4.355 1.00 0.00 H new ATOM 376 N GLY A 26 -5.126 -12.110 1.182 1.00 0.00 N ATOM 377 CA GLY A 26 -4.613 -12.106 -0.219 1.00 0.00 C ATOM 378 C GLY A 26 -5.593 -11.334 -1.099 1.00 0.00 C ATOM 379 O GLY A 26 -6.413 -11.912 -1.787 1.00 0.00 O ATOM 0 H GLY A 26 -4.674 -11.445 1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.626 -11.645 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.502 -13.127 -0.583 1.00 0.00 H new ATOM 383 N THR A 27 -5.520 -10.030 -1.066 1.00 0.00 N ATOM 384 CA THR A 27 -6.452 -9.200 -1.880 1.00 0.00 C ATOM 385 C THR A 27 -5.671 -8.116 -2.635 1.00 0.00 C ATOM 386 O THR A 27 -5.041 -7.269 -2.037 1.00 0.00 O ATOM 387 CB THR A 27 -7.408 -8.587 -0.837 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.337 -9.577 -0.424 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.174 -7.389 -1.419 1.00 0.00 C ATOM 0 H THR A 27 -4.850 -9.502 -0.506 1.00 0.00 H new ATOM 0 HA THR A 27 -6.987 -9.769 -2.640 1.00 0.00 H new ATOM 0 HB THR A 27 -6.817 -8.237 0.010 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.126 -9.548 -1.005 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.840 -6.979 -0.659 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.466 -6.622 -1.733 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.761 -7.715 -2.278 1.00 0.00 H new ATOM 397 N LYS A 28 -5.730 -8.128 -3.944 1.00 0.00 N ATOM 398 CA LYS A 28 -5.013 -7.090 -4.744 1.00 0.00 C ATOM 399 C LYS A 28 -5.449 -5.687 -4.297 1.00 0.00 C ATOM 400 O LYS A 28 -6.619 -5.361 -4.339 1.00 0.00 O ATOM 401 CB LYS A 28 -5.431 -7.341 -6.195 1.00 0.00 C ATOM 402 CG LYS A 28 -4.416 -8.271 -6.868 1.00 0.00 C ATOM 403 CD LYS A 28 -5.148 -9.259 -7.780 1.00 0.00 C ATOM 404 CE LYS A 28 -4.129 -10.164 -8.476 1.00 0.00 C ATOM 405 NZ LYS A 28 -4.783 -11.502 -8.536 1.00 0.00 N ATOM 0 H LYS A 28 -6.246 -8.815 -4.494 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.932 -7.147 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.425 -7.787 -6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.489 -6.397 -6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.701 -7.687 -7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.847 -8.812 -6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.845 -9.860 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.736 -8.718 -8.522 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.890 -9.796 -9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.193 -10.206 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.145 -12.180 -9.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.993 -11.830 -7.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.668 -11.432 -9.078 1.00 0.00 H new ATOM 419 N PHE A 29 -4.522 -4.861 -3.858 1.00 0.00 N ATOM 420 CA PHE A 29 -4.884 -3.470 -3.396 1.00 0.00 C ATOM 421 C PHE A 29 -5.822 -2.775 -4.399 1.00 0.00 C ATOM 422 O PHE A 29 -6.821 -2.194 -4.019 1.00 0.00 O ATOM 423 CB PHE A 29 -3.544 -2.729 -3.310 1.00 0.00 C ATOM 424 CG PHE A 29 -3.764 -1.296 -2.875 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.989 -0.301 -3.834 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.732 -0.962 -1.515 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.181 1.027 -3.434 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.927 0.365 -1.116 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.150 1.360 -2.075 1.00 0.00 C ATOM 0 H PHE A 29 -3.529 -5.088 -3.799 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.416 -3.484 -2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.886 -3.234 -2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.046 -2.750 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.014 -0.558 -4.883 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.557 -1.728 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.353 1.794 -4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.905 0.622 -0.067 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.298 2.384 -1.766 1.00 0.00 H new ATOM 439 N GLU A 30 -5.512 -2.842 -5.668 1.00 0.00 N ATOM 440 CA GLU A 30 -6.394 -2.197 -6.689 1.00 0.00 C ATOM 441 C GLU A 30 -7.778 -2.863 -6.700 1.00 0.00 C ATOM 442 O GLU A 30 -8.738 -2.301 -7.192 1.00 0.00 O ATOM 443 CB GLU A 30 -5.689 -2.412 -8.026 1.00 0.00 C ATOM 444 CG GLU A 30 -4.835 -1.185 -8.366 1.00 0.00 C ATOM 445 CD GLU A 30 -4.972 -0.855 -9.855 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.741 -1.741 -10.662 1.00 0.00 O ATOM 447 OE2 GLU A 30 -5.306 0.277 -10.163 1.00 0.00 O ATOM 0 H GLU A 30 -4.689 -3.314 -6.042 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.552 -1.139 -6.478 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.061 -3.301 -7.977 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.424 -2.584 -8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.151 -0.333 -7.765 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.791 -1.378 -8.121 1.00 0.00 H new ATOM 454 N GLU A 31 -7.886 -4.056 -6.164 1.00 0.00 N ATOM 455 CA GLU A 31 -9.203 -4.760 -6.143 1.00 0.00 C ATOM 456 C GLU A 31 -10.006 -4.378 -4.894 1.00 0.00 C ATOM 457 O GLU A 31 -11.215 -4.519 -4.864 1.00 0.00 O ATOM 458 CB GLU A 31 -8.853 -6.249 -6.119 1.00 0.00 C ATOM 459 CG GLU A 31 -10.126 -7.076 -6.315 1.00 0.00 C ATOM 460 CD GLU A 31 -9.750 -8.539 -6.558 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.368 -8.855 -7.671 1.00 0.00 O ATOM 462 OE2 GLU A 31 -9.852 -9.319 -5.624 1.00 0.00 O ATOM 0 H GLU A 31 -7.115 -4.572 -5.740 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.820 -4.494 -7.001 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.134 -6.477 -6.906 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.381 -6.507 -5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.765 -6.995 -5.435 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.697 -6.691 -7.160 1.00 0.00 H new ATOM 469 N LEU A 32 -9.352 -3.893 -3.860 1.00 0.00 N ATOM 470 CA LEU A 32 -10.092 -3.503 -2.613 1.00 0.00 C ATOM 471 C LEU A 32 -11.186 -2.470 -2.955 1.00 0.00 C ATOM 472 O LEU A 32 -11.162 -1.891 -4.024 1.00 0.00 O ATOM 473 CB LEU A 32 -9.033 -2.892 -1.683 1.00 0.00 C ATOM 474 CG LEU A 32 -8.468 -3.968 -0.746 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.246 -3.411 -0.015 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.524 -4.387 0.283 1.00 0.00 C ATOM 0 H LEU A 32 -8.342 -3.751 -3.826 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.589 -4.352 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.228 -2.455 -2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.474 -2.085 -1.098 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.185 -4.838 -1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.842 -4.173 0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.486 -3.125 -0.742 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.538 -2.537 0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.108 -5.151 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.819 -3.521 0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.396 -4.788 -0.233 1.00 0.00 H new ATOM 488 N PRO A 33 -12.126 -2.277 -2.052 1.00 0.00 N ATOM 489 CA PRO A 33 -13.229 -1.315 -2.312 1.00 0.00 C ATOM 490 C PRO A 33 -12.731 0.130 -2.213 1.00 0.00 C ATOM 491 O PRO A 33 -11.678 0.398 -1.663 1.00 0.00 O ATOM 492 CB PRO A 33 -14.237 -1.615 -1.207 1.00 0.00 C ATOM 493 CG PRO A 33 -13.436 -2.222 -0.101 1.00 0.00 C ATOM 494 CD PRO A 33 -12.256 -2.915 -0.732 1.00 0.00 C ATOM 0 HA PRO A 33 -13.651 -1.418 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.741 -0.707 -0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.011 -2.300 -1.555 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.103 -1.455 0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.039 -2.930 0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.353 -2.785 -0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.426 -3.988 -0.823 1.00 0.00 H new ATOM 502 N ASP A 34 -13.487 1.061 -2.741 1.00 0.00 N ATOM 503 CA ASP A 34 -13.071 2.495 -2.681 1.00 0.00 C ATOM 504 C ASP A 34 -13.243 3.047 -1.265 1.00 0.00 C ATOM 505 O ASP A 34 -12.647 4.048 -0.909 1.00 0.00 O ATOM 506 CB ASP A 34 -13.988 3.226 -3.663 1.00 0.00 C ATOM 507 CG ASP A 34 -13.521 4.674 -3.818 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.517 5.385 -2.826 1.00 0.00 O ATOM 509 OD2 ASP A 34 -13.176 5.049 -4.927 1.00 0.00 O ATOM 0 H ASP A 34 -14.375 0.889 -3.211 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.020 2.623 -2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.976 2.724 -4.630 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.017 3.201 -3.303 1.00 0.00 H new ATOM 514 N ASP A 35 -14.031 2.394 -0.445 1.00 0.00 N ATOM 515 CA ASP A 35 -14.213 2.874 0.958 1.00 0.00 C ATOM 516 C ASP A 35 -12.976 2.529 1.806 1.00 0.00 C ATOM 517 O ASP A 35 -12.908 2.870 2.973 1.00 0.00 O ATOM 518 CB ASP A 35 -15.445 2.131 1.479 1.00 0.00 C ATOM 519 CG ASP A 35 -16.269 3.067 2.365 1.00 0.00 C ATOM 520 OD1 ASP A 35 -15.670 3.829 3.107 1.00 0.00 O ATOM 521 OD2 ASP A 35 -17.485 3.007 2.286 1.00 0.00 O ATOM 0 H ASP A 35 -14.554 1.552 -0.687 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.339 3.955 1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -16.050 1.778 0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -15.140 1.252 2.046 1.00 0.00 H new ATOM 526 N TRP A 36 -11.995 1.859 1.234 1.00 0.00 N ATOM 527 CA TRP A 36 -10.770 1.502 2.013 1.00 0.00 C ATOM 528 C TRP A 36 -9.885 2.742 2.187 1.00 0.00 C ATOM 529 O TRP A 36 -9.655 3.485 1.253 1.00 0.00 O ATOM 530 CB TRP A 36 -10.064 0.438 1.162 1.00 0.00 C ATOM 531 CG TRP A 36 -8.810 -0.018 1.839 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.669 -1.181 2.516 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.521 0.654 1.909 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.375 -1.263 2.999 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.630 -0.155 2.650 1.00 0.00 C ATOM 536 CE3 TRP A 36 -7.044 1.876 1.406 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.311 0.233 2.883 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.720 2.272 1.639 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.853 1.452 2.376 1.00 0.00 C ATOM 0 H TRP A 36 -11.995 1.547 0.263 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.997 1.134 3.014 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.729 -0.411 1.003 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.827 0.846 0.179 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.440 -1.924 2.656 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.016 -2.046 3.546 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.702 2.515 0.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.649 -0.404 3.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.365 3.214 1.249 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.833 1.762 2.551 1.00 0.00 H new ATOM 550 N VAL A 37 -9.391 2.969 3.381 1.00 0.00 N ATOM 551 CA VAL A 37 -8.517 4.158 3.634 1.00 0.00 C ATOM 552 C VAL A 37 -7.973 4.104 5.067 1.00 0.00 C ATOM 553 O VAL A 37 -8.696 3.805 6.000 1.00 0.00 O ATOM 554 CB VAL A 37 -9.420 5.387 3.435 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.601 5.333 4.412 1.00 0.00 C ATOM 556 CG2 VAL A 37 -8.612 6.668 3.678 1.00 0.00 C ATOM 0 H VAL A 37 -9.557 2.378 4.196 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.658 4.190 2.964 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.800 5.386 2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.235 6.207 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.182 4.428 4.231 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.226 5.325 5.436 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.255 7.536 3.536 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.225 6.666 4.697 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.781 6.713 2.974 1.00 0.00 H new ATOM 687 N GLU A 47 -4.046 6.792 -4.444 1.00 0.00 N ATOM 688 CA GLU A 47 -3.020 7.638 -3.764 1.00 0.00 C ATOM 689 C GLU A 47 -1.883 6.764 -3.225 1.00 0.00 C ATOM 690 O GLU A 47 -1.217 7.122 -2.271 1.00 0.00 O ATOM 691 CB GLU A 47 -3.765 8.313 -2.615 1.00 0.00 C ATOM 692 CG GLU A 47 -3.071 9.630 -2.261 1.00 0.00 C ATOM 693 CD GLU A 47 -3.716 10.773 -3.047 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.313 10.989 -4.178 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.602 11.414 -2.503 1.00 0.00 O ATOM 0 HA GLU A 47 -2.568 8.363 -4.441 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.801 8.500 -2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.787 7.656 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.151 9.820 -1.191 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.008 9.568 -2.495 1.00 0.00 H new ATOM 702 N PHE A 48 -1.664 5.615 -3.819 1.00 0.00 N ATOM 703 CA PHE A 48 -0.580 4.709 -3.335 1.00 0.00 C ATOM 704 C PHE A 48 0.451 4.467 -4.444 1.00 0.00 C ATOM 705 O PHE A 48 0.447 5.125 -5.467 1.00 0.00 O ATOM 706 CB PHE A 48 -1.284 3.393 -2.989 1.00 0.00 C ATOM 707 CG PHE A 48 -1.872 3.459 -1.606 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.868 4.390 -1.297 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.412 2.574 -0.632 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.402 4.435 -0.005 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.943 2.618 0.655 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.938 3.549 0.973 1.00 0.00 C ATOM 0 H PHE A 48 -2.192 5.267 -4.620 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.048 5.134 -2.484 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.071 3.192 -3.716 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.575 2.567 -3.050 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.224 5.073 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.644 1.855 -0.875 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.172 5.153 0.237 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.586 1.932 1.409 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.347 3.583 1.972 1.00 0.00 H new ATOM 722 N GLU A 49 1.323 3.510 -4.245 1.00 0.00 N ATOM 723 CA GLU A 49 2.351 3.187 -5.266 1.00 0.00 C ATOM 724 C GLU A 49 2.884 1.773 -5.020 1.00 0.00 C ATOM 725 O GLU A 49 3.388 1.471 -3.955 1.00 0.00 O ATOM 726 CB GLU A 49 3.456 4.228 -5.076 1.00 0.00 C ATOM 727 CG GLU A 49 3.159 5.454 -5.941 1.00 0.00 C ATOM 728 CD GLU A 49 4.475 6.075 -6.416 1.00 0.00 C ATOM 729 OE1 GLU A 49 5.168 5.431 -7.184 1.00 0.00 O ATOM 730 OE2 GLU A 49 4.765 7.186 -6.001 1.00 0.00 O ATOM 0 H GLU A 49 1.362 2.934 -3.404 1.00 0.00 H new ATOM 0 HA GLU A 49 1.956 3.214 -6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.521 4.517 -4.027 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.422 3.803 -5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.549 5.168 -6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.585 6.184 -5.371 1.00 0.00 H new ATOM 737 N LYS A 50 2.765 0.899 -5.992 1.00 0.00 N ATOM 738 CA LYS A 50 3.254 -0.508 -5.810 1.00 0.00 C ATOM 739 C LYS A 50 4.727 -0.523 -5.391 1.00 0.00 C ATOM 740 O LYS A 50 5.387 0.499 -5.367 1.00 0.00 O ATOM 741 CB LYS A 50 3.086 -1.182 -7.175 1.00 0.00 C ATOM 742 CG LYS A 50 1.616 -1.146 -7.594 1.00 0.00 C ATOM 743 CD LYS A 50 1.316 -2.348 -8.492 1.00 0.00 C ATOM 744 CE LYS A 50 0.830 -3.522 -7.637 1.00 0.00 C ATOM 745 NZ LYS A 50 1.526 -4.716 -8.193 1.00 0.00 N ATOM 0 H LYS A 50 2.351 1.098 -6.903 1.00 0.00 H new ATOM 0 HA LYS A 50 2.697 -1.024 -5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.698 -0.673 -7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.435 -2.214 -7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.974 -1.167 -6.713 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.400 -0.219 -8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.557 -2.084 -9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.211 -2.634 -9.045 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.078 -3.374 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.253 -3.633 -7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.600 -5.448 -7.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.985 -5.089 -9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.479 -4.446 -8.510 1.00 0.00 H new ATOM 759 N LEU A 51 5.242 -1.680 -5.064 1.00 0.00 N ATOM 760 CA LEU A 51 6.671 -1.780 -4.645 1.00 0.00 C ATOM 761 C LEU A 51 7.567 -1.949 -5.874 1.00 0.00 C ATOM 762 O LEU A 51 8.696 -1.498 -5.898 1.00 0.00 O ATOM 763 CB LEU A 51 6.735 -3.025 -3.760 1.00 0.00 C ATOM 764 CG LEU A 51 8.128 -3.140 -3.128 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.079 -2.647 -1.681 1.00 0.00 C ATOM 766 CD2 LEU A 51 8.581 -4.603 -3.150 1.00 0.00 C ATOM 0 H LEU A 51 4.732 -2.563 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 51 7.014 -0.888 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.975 -2.968 -2.981 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.519 -3.915 -4.351 1.00 0.00 H new ATOM 0 HG LEU A 51 8.832 -2.531 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.070 -2.730 -1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.759 -1.605 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.374 -3.254 -1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.571 -4.684 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.875 -5.211 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.620 -4.956 -4.180 1.00 0.00 H new ATOM 778 N GLU A 52 7.066 -2.601 -6.894 1.00 0.00 N ATOM 779 CA GLU A 52 7.872 -2.818 -8.138 1.00 0.00 C ATOM 780 C GLU A 52 8.480 -1.499 -8.642 1.00 0.00 C ATOM 781 O GLU A 52 7.775 -0.602 -9.063 1.00 0.00 O ATOM 782 CB GLU A 52 6.884 -3.382 -9.169 1.00 0.00 C ATOM 783 CG GLU A 52 5.730 -2.397 -9.387 1.00 0.00 C ATOM 784 CD GLU A 52 4.530 -3.141 -9.978 1.00 0.00 C ATOM 785 OE1 GLU A 52 4.077 -4.085 -9.354 1.00 0.00 O ATOM 786 OE2 GLU A 52 4.085 -2.752 -11.046 1.00 0.00 O ATOM 0 H GLU A 52 6.126 -2.996 -6.919 1.00 0.00 H new ATOM 0 HA GLU A 52 8.708 -3.494 -7.958 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.397 -3.567 -10.113 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.494 -4.340 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.453 -1.930 -8.442 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.042 -1.597 -10.058 1.00 0.00 H new