USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -116:sc= 1.23 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 61:sc= 1.17 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.326 X(o=-0.33,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 SER OG : rot -97:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 89.797 -15.245 12.362 1.00 0.00 N ATOM 36 CA LEU A 15 90.971 -14.704 11.689 1.00 0.00 C ATOM 37 C LEU A 15 90.568 -13.662 10.650 1.00 0.00 C ATOM 38 O LEU A 15 91.341 -12.759 10.329 1.00 0.00 O ATOM 39 CB LEU A 15 91.766 -15.828 11.019 1.00 0.00 C ATOM 40 CG LEU A 15 90.940 -16.774 10.146 1.00 0.00 C ATOM 41 CD1 LEU A 15 91.714 -17.162 8.895 1.00 0.00 C ATOM 42 CD2 LEU A 15 90.543 -18.014 10.934 1.00 0.00 C ATOM 0 HA LEU A 15 91.599 -14.222 12.438 1.00 0.00 H new ATOM 0 HB2 LEU A 15 92.549 -15.383 10.405 1.00 0.00 H new ATOM 0 HB3 LEU A 15 92.262 -16.413 11.793 1.00 0.00 H new ATOM 0 HG LEU A 15 90.032 -16.254 9.839 1.00 0.00 H new ATOM 0 HD11 LEU A 15 91.109 -17.835 8.287 1.00 0.00 H new ATOM 0 HD12 LEU A 15 91.949 -16.266 8.320 1.00 0.00 H new ATOM 0 HD13 LEU A 15 92.639 -17.663 9.180 1.00 0.00 H new ATOM 0 HD21 LEU A 15 89.956 -18.677 10.298 1.00 0.00 H new ATOM 0 HD22 LEU A 15 91.440 -18.534 11.270 1.00 0.00 H new ATOM 0 HD23 LEU A 15 89.948 -17.720 11.799 1.00 0.00 H new ATOM 54 N THR A 16 89.350 -13.790 10.129 1.00 0.00 N ATOM 55 CA THR A 16 88.846 -12.857 9.128 1.00 0.00 C ATOM 56 C THR A 16 88.596 -11.484 9.740 1.00 0.00 C ATOM 57 O THR A 16 88.697 -10.466 9.057 1.00 0.00 O ATOM 58 CB THR A 16 87.557 -13.392 8.502 1.00 0.00 C ATOM 59 OG1 THR A 16 87.690 -14.766 8.180 1.00 0.00 O ATOM 60 CG2 THR A 16 87.157 -12.661 7.239 1.00 0.00 C ATOM 0 H THR A 16 88.696 -14.530 10.384 1.00 0.00 H new ATOM 0 HA THR A 16 89.603 -12.756 8.351 1.00 0.00 H new ATOM 0 HB THR A 16 86.783 -13.235 9.253 1.00 0.00 H new ATOM 0 HG1 THR A 16 86.855 -15.091 7.782 1.00 0.00 H new ATOM 0 HG21 THR A 16 86.235 -13.090 6.847 1.00 0.00 H new ATOM 0 HG22 THR A 16 86.999 -11.606 7.464 1.00 0.00 H new ATOM 0 HG23 THR A 16 87.948 -12.759 6.496 1.00 0.00 H new ATOM 68 N GLN A 17 88.279 -11.459 11.031 1.00 0.00 N ATOM 69 CA GLN A 17 88.027 -10.202 11.719 1.00 0.00 C ATOM 70 C GLN A 17 89.283 -9.332 11.701 1.00 0.00 C ATOM 71 O GLN A 17 89.242 -8.176 11.281 1.00 0.00 O ATOM 72 CB GLN A 17 87.552 -10.460 13.157 1.00 0.00 C ATOM 73 CG GLN A 17 88.610 -10.221 14.225 1.00 0.00 C ATOM 74 CD GLN A 17 88.020 -10.109 15.618 1.00 0.00 C ATOM 75 OE1 GLN A 17 87.164 -9.263 15.875 1.00 0.00 O ATOM 76 NE2 GLN A 17 88.478 -10.963 16.526 1.00 0.00 N ATOM 0 H GLN A 17 88.191 -12.290 11.616 1.00 0.00 H new ATOM 0 HA GLN A 17 87.234 -9.667 11.197 1.00 0.00 H new ATOM 0 HB2 GLN A 17 86.695 -9.819 13.363 1.00 0.00 H new ATOM 0 HB3 GLN A 17 87.205 -11.491 13.232 1.00 0.00 H new ATOM 0 HG2 GLN A 17 89.332 -11.038 14.205 1.00 0.00 H new ATOM 0 HG3 GLN A 17 89.156 -9.307 13.992 1.00 0.00 H new ATOM 0 HE21 GLN A 17 89.188 -11.648 16.269 1.00 0.00 H new ATOM 0 HE22 GLN A 17 88.119 -10.934 17.480 1.00 0.00 H new ATOM 85 N VAL A 18 90.401 -9.901 12.151 1.00 0.00 N ATOM 86 CA VAL A 18 91.662 -9.173 12.172 1.00 0.00 C ATOM 87 C VAL A 18 92.051 -8.792 10.757 1.00 0.00 C ATOM 88 O VAL A 18 92.611 -7.722 10.521 1.00 0.00 O ATOM 89 CB VAL A 18 92.812 -9.986 12.800 1.00 0.00 C ATOM 90 CG1 VAL A 18 93.873 -9.055 13.364 1.00 0.00 C ATOM 91 CG2 VAL A 18 92.297 -10.929 13.879 1.00 0.00 C ATOM 0 H VAL A 18 90.456 -10.857 12.503 1.00 0.00 H new ATOM 0 HA VAL A 18 91.506 -8.288 12.789 1.00 0.00 H new ATOM 0 HB VAL A 18 93.263 -10.594 12.015 1.00 0.00 H new ATOM 0 HG11 VAL A 18 94.678 -9.644 13.804 1.00 0.00 H new ATOM 0 HG12 VAL A 18 94.274 -8.433 12.564 1.00 0.00 H new ATOM 0 HG13 VAL A 18 93.429 -8.419 14.130 1.00 0.00 H new ATOM 0 HG21 VAL A 18 93.132 -11.488 14.302 1.00 0.00 H new ATOM 0 HG22 VAL A 18 91.811 -10.351 14.665 1.00 0.00 H new ATOM 0 HG23 VAL A 18 91.579 -11.624 13.443 1.00 0.00 H new ATOM 101 N LYS A 19 91.731 -9.669 9.812 1.00 0.00 N ATOM 102 CA LYS A 19 92.027 -9.413 8.411 1.00 0.00 C ATOM 103 C LYS A 19 91.412 -8.087 7.988 1.00 0.00 C ATOM 104 O LYS A 19 91.896 -7.432 7.065 1.00 0.00 O ATOM 105 CB LYS A 19 91.494 -10.548 7.534 1.00 0.00 C ATOM 106 CG LYS A 19 92.507 -11.656 7.293 1.00 0.00 C ATOM 107 CD LYS A 19 92.754 -11.877 5.809 1.00 0.00 C ATOM 108 CE LYS A 19 94.019 -11.174 5.344 1.00 0.00 C ATOM 109 NZ LYS A 19 93.728 -9.839 4.753 1.00 0.00 N ATOM 0 H LYS A 19 91.268 -10.560 9.992 1.00 0.00 H new ATOM 0 HA LYS A 19 93.108 -9.361 8.284 1.00 0.00 H new ATOM 0 HB2 LYS A 19 90.607 -10.973 8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 19 91.181 -10.138 6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 19 93.446 -11.404 7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 19 92.149 -12.581 7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 19 92.835 -12.945 5.608 1.00 0.00 H new ATOM 0 HD3 LYS A 19 91.901 -11.509 5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 19 94.700 -11.057 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 19 94.529 -11.794 4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 94.617 -9.393 4.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 93.099 -9.952 3.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 93.265 -9.238 5.464 1.00 0.00 H new ATOM 123 N GLU A 20 90.351 -7.687 8.686 1.00 0.00 N ATOM 124 CA GLU A 20 89.686 -6.424 8.395 1.00 0.00 C ATOM 125 C GLU A 20 90.479 -5.263 8.989 1.00 0.00 C ATOM 126 O GLU A 20 90.367 -4.124 8.538 1.00 0.00 O ATOM 127 CB GLU A 20 88.264 -6.427 8.955 1.00 0.00 C ATOM 128 CG GLU A 20 87.394 -7.545 8.403 1.00 0.00 C ATOM 129 CD GLU A 20 86.511 -7.085 7.260 1.00 0.00 C ATOM 130 OE1 GLU A 20 85.743 -6.120 7.454 1.00 0.00 O ATOM 131 OE2 GLU A 20 86.588 -7.690 6.169 1.00 0.00 O ATOM 0 H GLU A 20 89.937 -8.218 9.452 1.00 0.00 H new ATOM 0 HA GLU A 20 89.634 -6.301 7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 20 88.310 -6.516 10.040 1.00 0.00 H new ATOM 0 HB3 GLU A 20 87.793 -5.469 8.734 1.00 0.00 H new ATOM 0 HG2 GLU A 20 88.031 -8.360 8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 20 86.769 -7.943 9.203 1.00 0.00 H new ATOM 138 N SER A 21 91.282 -5.568 10.007 1.00 0.00 N ATOM 139 CA SER A 21 92.098 -4.567 10.673 1.00 0.00 C ATOM 140 C SER A 21 93.515 -4.560 10.111 1.00 0.00 C ATOM 141 O SER A 21 94.019 -3.517 9.695 1.00 0.00 O ATOM 142 CB SER A 21 92.144 -4.851 12.167 1.00 0.00 C ATOM 143 OG SER A 21 91.539 -3.805 12.909 1.00 0.00 O ATOM 0 H SER A 21 91.382 -6.509 10.387 1.00 0.00 H new ATOM 0 HA SER A 21 91.651 -3.588 10.499 1.00 0.00 H new ATOM 0 HB2 SER A 21 91.633 -5.791 12.377 1.00 0.00 H new ATOM 0 HB3 SER A 21 93.180 -4.973 12.484 1.00 0.00 H new ATOM 0 HG SER A 21 91.582 -4.015 13.865 1.00 0.00 H new ATOM 149 N LEU A 22 94.157 -5.729 10.095 1.00 0.00 N ATOM 150 CA LEU A 22 95.514 -5.834 9.572 1.00 0.00 C ATOM 151 C LEU A 22 95.560 -5.389 8.115 1.00 0.00 C ATOM 152 O LEU A 22 96.619 -5.055 7.588 1.00 0.00 O ATOM 153 CB LEU A 22 96.032 -7.267 9.704 1.00 0.00 C ATOM 154 CG LEU A 22 95.341 -8.290 8.803 1.00 0.00 C ATOM 155 CD1 LEU A 22 96.083 -8.427 7.482 1.00 0.00 C ATOM 156 CD2 LEU A 22 95.243 -9.637 9.503 1.00 0.00 C ATOM 0 H LEU A 22 93.762 -6.606 10.435 1.00 0.00 H new ATOM 0 HA LEU A 22 96.158 -5.178 10.157 1.00 0.00 H new ATOM 0 HB2 LEU A 22 97.099 -7.273 9.483 1.00 0.00 H new ATOM 0 HB3 LEU A 22 95.919 -7.584 10.741 1.00 0.00 H new ATOM 0 HG LEU A 22 94.331 -7.937 8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 22 95.576 -9.160 6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 22 96.101 -7.463 6.973 1.00 0.00 H new ATOM 0 HD13 LEU A 22 97.105 -8.756 7.671 1.00 0.00 H new ATOM 0 HD21 LEU A 22 94.748 -10.353 8.847 1.00 0.00 H new ATOM 0 HD22 LEU A 22 96.244 -9.996 9.743 1.00 0.00 H new ATOM 0 HD23 LEU A 22 94.667 -9.529 10.422 1.00 0.00 H new ATOM 168 N SER A 23 94.395 -5.381 7.474 1.00 0.00 N ATOM 169 CA SER A 23 94.290 -4.968 6.081 1.00 0.00 C ATOM 170 C SER A 23 93.686 -3.569 5.969 1.00 0.00 C ATOM 171 O SER A 23 93.724 -2.954 4.903 1.00 0.00 O ATOM 172 CB SER A 23 93.446 -5.969 5.290 1.00 0.00 C ATOM 173 OG SER A 23 92.067 -5.649 5.365 1.00 0.00 O ATOM 0 H SER A 23 93.510 -5.657 7.899 1.00 0.00 H new ATOM 0 HA SER A 23 95.295 -4.942 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 93.765 -5.974 4.248 1.00 0.00 H new ATOM 0 HB3 SER A 23 93.610 -6.974 5.678 1.00 0.00 H new ATOM 0 HG SER A 23 91.589 -6.369 5.828 1.00 0.00 H new ATOM 179 N SER A 24 93.128 -3.066 7.071 1.00 0.00 N ATOM 180 CA SER A 24 92.523 -1.739 7.075 1.00 0.00 C ATOM 181 C SER A 24 93.553 -0.661 6.751 1.00 0.00 C ATOM 182 O SER A 24 93.200 0.447 6.352 1.00 0.00 O ATOM 183 CB SER A 24 91.868 -1.452 8.427 1.00 0.00 C ATOM 184 OG SER A 24 90.616 -0.807 8.261 1.00 0.00 O ATOM 0 H SER A 24 93.084 -3.555 7.965 1.00 0.00 H new ATOM 0 HA SER A 24 91.757 -1.721 6.300 1.00 0.00 H new ATOM 0 HB2 SER A 24 91.730 -2.385 8.973 1.00 0.00 H new ATOM 0 HB3 SER A 24 92.527 -0.825 9.028 1.00 0.00 H new ATOM 0 HG SER A 24 90.217 -0.636 9.140 1.00 0.00 H new ATOM 190 N TYR A 25 94.827 -0.999 6.909 1.00 0.00 N ATOM 191 CA TYR A 25 95.906 -0.067 6.613 1.00 0.00 C ATOM 192 C TYR A 25 96.506 -0.382 5.251 1.00 0.00 C ATOM 193 O TYR A 25 97.239 0.425 4.679 1.00 0.00 O ATOM 194 CB TYR A 25 96.984 -0.131 7.698 1.00 0.00 C ATOM 195 CG TYR A 25 97.422 1.228 8.197 1.00 0.00 C ATOM 196 CD1 TYR A 25 98.423 1.939 7.547 1.00 0.00 C ATOM 197 CD2 TYR A 25 96.833 1.800 9.318 1.00 0.00 C ATOM 198 CE1 TYR A 25 98.826 3.181 8.000 1.00 0.00 C ATOM 199 CE2 TYR A 25 97.230 3.042 9.777 1.00 0.00 C ATOM 200 CZ TYR A 25 98.226 3.728 9.115 1.00 0.00 C ATOM 201 OH TYR A 25 98.625 4.965 9.568 1.00 0.00 O ATOM 0 H TYR A 25 95.137 -1.912 7.241 1.00 0.00 H new ATOM 0 HA TYR A 25 95.499 0.944 6.594 1.00 0.00 H new ATOM 0 HB2 TYR A 25 96.607 -0.713 8.539 1.00 0.00 H new ATOM 0 HB3 TYR A 25 97.852 -0.662 7.306 1.00 0.00 H new ATOM 0 HD1 TYR A 25 98.894 1.514 6.673 1.00 0.00 H new ATOM 0 HD2 TYR A 25 96.052 1.266 9.839 1.00 0.00 H new ATOM 0 HE1 TYR A 25 99.606 3.720 7.484 1.00 0.00 H new ATOM 0 HE2 TYR A 25 96.762 3.473 10.650 1.00 0.00 H new ATOM 0 HH TYR A 25 98.103 5.207 10.361 1.00 0.00 H new ATOM 211 N TRP A 26 96.164 -1.553 4.724 1.00 0.00 N ATOM 212 CA TRP A 26 96.639 -1.970 3.416 1.00 0.00 C ATOM 213 C TRP A 26 95.654 -1.513 2.352 1.00 0.00 C ATOM 214 O TRP A 26 96.015 -1.318 1.191 1.00 0.00 O ATOM 215 CB TRP A 26 96.808 -3.490 3.364 1.00 0.00 C ATOM 216 CG TRP A 26 97.350 -3.983 2.057 1.00 0.00 C ATOM 217 CD1 TRP A 26 96.637 -4.268 0.928 1.00 0.00 C ATOM 218 CD2 TRP A 26 98.722 -4.252 1.744 1.00 0.00 C ATOM 219 NE1 TRP A 26 97.481 -4.696 -0.067 1.00 0.00 N ATOM 220 CE2 TRP A 26 98.765 -4.695 0.408 1.00 0.00 C ATOM 221 CE3 TRP A 26 99.918 -4.160 2.462 1.00 0.00 C ATOM 222 CZ2 TRP A 26 99.958 -5.045 -0.221 1.00 0.00 C ATOM 223 CZ3 TRP A 26 101.099 -4.507 1.836 1.00 0.00 C ATOM 224 CH2 TRP A 26 101.112 -4.945 0.506 1.00 0.00 C ATOM 0 H TRP A 26 95.557 -2.230 5.187 1.00 0.00 H new ATOM 0 HA TRP A 26 97.611 -1.514 3.229 1.00 0.00 H new ATOM 0 HB2 TRP A 26 97.476 -3.802 4.167 1.00 0.00 H new ATOM 0 HB3 TRP A 26 95.843 -3.962 3.550 1.00 0.00 H new ATOM 0 HD1 TRP A 26 95.566 -4.171 0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 26 97.197 -4.970 -1.008 1.00 0.00 H new ATOM 0 HE3 TRP A 26 99.918 -3.823 3.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 99.971 -5.383 -1.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 102.029 -4.439 2.382 1.00 0.00 H new ATOM 0 HH2 TRP A 26 102.052 -5.209 0.045 1.00 0.00 H new ATOM 235 N GLU A 27 94.403 -1.326 2.768 1.00 0.00 N ATOM 236 CA GLU A 27 93.358 -0.871 1.866 1.00 0.00 C ATOM 237 C GLU A 27 93.393 0.647 1.728 1.00 0.00 C ATOM 238 O GLU A 27 92.902 1.203 0.747 1.00 0.00 O ATOM 239 CB GLU A 27 91.984 -1.322 2.368 1.00 0.00 C ATOM 240 CG GLU A 27 91.018 -1.687 1.253 1.00 0.00 C ATOM 241 CD GLU A 27 89.625 -1.135 1.485 1.00 0.00 C ATOM 242 OE1 GLU A 27 89.447 0.096 1.372 1.00 0.00 O ATOM 243 OE2 GLU A 27 88.711 -1.934 1.778 1.00 0.00 O ATOM 0 H GLU A 27 94.092 -1.484 3.727 1.00 0.00 H new ATOM 0 HA GLU A 27 93.536 -1.314 0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 27 92.111 -2.183 3.024 1.00 0.00 H new ATOM 0 HB3 GLU A 27 91.547 -0.525 2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 27 91.402 -1.308 0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 27 90.965 -2.772 1.164 1.00 0.00 H new ATOM 250 N SER A 28 93.986 1.311 2.716 1.00 0.00 N ATOM 251 CA SER A 28 94.096 2.761 2.702 1.00 0.00 C ATOM 252 C SER A 28 95.214 3.197 1.775 1.00 0.00 C ATOM 253 O SER A 28 95.040 4.091 0.946 1.00 0.00 O ATOM 254 CB SER A 28 94.353 3.283 4.113 1.00 0.00 C ATOM 255 OG SER A 28 93.937 4.631 4.246 1.00 0.00 O ATOM 0 H SER A 28 94.397 0.865 3.536 1.00 0.00 H new ATOM 0 HA SER A 28 93.157 3.177 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 28 93.822 2.663 4.835 1.00 0.00 H new ATOM 0 HB3 SER A 28 95.415 3.203 4.345 1.00 0.00 H new ATOM 0 HG SER A 28 94.112 4.939 5.160 1.00 0.00 H new ATOM 261 N ALA A 29 96.361 2.547 1.908 1.00 0.00 N ATOM 262 CA ALA A 29 97.510 2.855 1.067 1.00 0.00 C ATOM 263 C ALA A 29 97.104 2.850 -0.402 1.00 0.00 C ATOM 264 O ALA A 29 97.678 3.567 -1.222 1.00 0.00 O ATOM 265 CB ALA A 29 98.635 1.860 1.315 1.00 0.00 C ATOM 0 H ALA A 29 96.521 1.804 2.589 1.00 0.00 H new ATOM 0 HA ALA A 29 97.872 3.851 1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 29 99.485 2.106 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 29 98.939 1.908 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 29 98.288 0.853 1.084 1.00 0.00 H new ATOM 271 N LYS A 30 96.092 2.047 -0.718 1.00 0.00 N ATOM 272 CA LYS A 30 95.583 1.955 -2.077 1.00 0.00 C ATOM 273 C LYS A 30 94.567 3.063 -2.331 1.00 0.00 C ATOM 274 O LYS A 30 94.424 3.541 -3.457 1.00 0.00 O ATOM 275 CB LYS A 30 94.940 0.588 -2.315 1.00 0.00 C ATOM 276 CG LYS A 30 95.129 0.065 -3.730 1.00 0.00 C ATOM 277 CD LYS A 30 94.932 -1.440 -3.799 1.00 0.00 C ATOM 278 CE LYS A 30 94.294 -1.860 -5.114 1.00 0.00 C ATOM 279 NZ LYS A 30 94.844 -3.151 -5.611 1.00 0.00 N ATOM 0 H LYS A 30 95.609 1.450 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 30 96.416 2.072 -2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 30 95.362 -0.130 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 30 93.873 0.655 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 30 94.422 0.556 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 30 96.129 0.319 -4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 30 95.894 -1.939 -3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 30 94.304 -1.764 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 30 93.216 -1.952 -4.981 1.00 0.00 H new ATOM 0 HE3 LYS A 30 94.458 -1.084 -5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 94.383 -3.402 -6.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 95.869 -3.057 -5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 94.665 -3.898 -4.910 1.00 0.00 H new ATOM 293 N THR A 31 93.869 3.475 -1.273 1.00 0.00 N ATOM 294 CA THR A 31 92.876 4.534 -1.384 1.00 0.00 C ATOM 295 C THR A 31 93.535 5.840 -1.809 1.00 0.00 C ATOM 296 O THR A 31 92.935 6.650 -2.517 1.00 0.00 O ATOM 297 CB THR A 31 92.149 4.723 -0.051 1.00 0.00 C ATOM 298 OG1 THR A 31 91.546 3.513 0.368 1.00 0.00 O ATOM 299 CG2 THR A 31 91.068 5.781 -0.104 1.00 0.00 C ATOM 0 H THR A 31 93.975 3.091 -0.334 1.00 0.00 H new ATOM 0 HA THR A 31 92.149 4.246 -2.144 1.00 0.00 H new ATOM 0 HB THR A 31 92.916 5.045 0.653 1.00 0.00 H new ATOM 0 HG1 THR A 31 92.237 2.830 0.497 1.00 0.00 H new ATOM 0 HG21 THR A 31 90.592 5.864 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 31 91.510 6.740 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 31 90.322 5.502 -0.848 1.00 0.00 H new ATOM 307 N ALA A 32 94.777 6.038 -1.376 1.00 0.00 N ATOM 308 CA ALA A 32 95.521 7.245 -1.716 1.00 0.00 C ATOM 309 C ALA A 32 96.510 6.982 -2.848 1.00 0.00 C ATOM 310 O ALA A 32 97.460 7.739 -3.041 1.00 0.00 O ATOM 311 CB ALA A 32 96.245 7.782 -0.492 1.00 0.00 C ATOM 0 H ALA A 32 95.288 5.378 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 32 94.809 7.995 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 32 96.796 8.683 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 32 95.519 8.020 0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 32 96.940 7.029 -0.121 1.00 0.00 H new ATOM 317 N ALA A 33 96.275 5.911 -3.599 1.00 0.00 N ATOM 318 CA ALA A 33 97.141 5.560 -4.716 1.00 0.00 C ATOM 319 C ALA A 33 96.447 5.856 -6.039 1.00 0.00 C ATOM 320 O ALA A 33 97.049 6.409 -6.958 1.00 0.00 O ATOM 321 CB ALA A 33 97.542 4.095 -4.639 1.00 0.00 C ATOM 0 H ALA A 33 95.493 5.273 -3.454 1.00 0.00 H new ATOM 0 HA ALA A 33 98.045 6.167 -4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 33 98.189 3.850 -5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 33 98.076 3.912 -3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 33 96.649 3.471 -4.674 1.00 0.00 H new ATOM 327 N GLN A 34 95.171 5.495 -6.120 1.00 0.00 N ATOM 328 CA GLN A 34 94.386 5.733 -7.325 1.00 0.00 C ATOM 329 C GLN A 34 94.153 7.227 -7.525 1.00 0.00 C ATOM 330 O GLN A 34 93.875 7.678 -8.636 1.00 0.00 O ATOM 331 CB GLN A 34 93.046 5.000 -7.243 1.00 0.00 C ATOM 332 CG GLN A 34 93.085 3.593 -7.818 1.00 0.00 C ATOM 333 CD GLN A 34 91.701 3.024 -8.059 1.00 0.00 C ATOM 334 OE1 GLN A 34 90.960 3.503 -8.918 1.00 0.00 O ATOM 335 NE2 GLN A 34 91.344 1.995 -7.299 1.00 0.00 N ATOM 0 H GLN A 34 94.659 5.037 -5.366 1.00 0.00 H new ATOM 0 HA GLN A 34 94.945 5.349 -8.179 1.00 0.00 H new ATOM 0 HB2 GLN A 34 92.733 4.949 -6.200 1.00 0.00 H new ATOM 0 HB3 GLN A 34 92.291 5.580 -7.774 1.00 0.00 H new ATOM 0 HG2 GLN A 34 93.638 3.603 -8.757 1.00 0.00 H new ATOM 0 HG3 GLN A 34 93.628 2.940 -7.135 1.00 0.00 H new ATOM 0 HE21 GLN A 34 91.990 1.630 -6.599 1.00 0.00 H new ATOM 0 HE22 GLN A 34 90.424 1.570 -7.415 1.00 0.00 H new ATOM 344 N ASN A 35 94.276 7.990 -6.443 1.00 0.00 N ATOM 345 CA ASN A 35 94.086 9.431 -6.495 1.00 0.00 C ATOM 346 C ASN A 35 95.285 10.106 -7.148 1.00 0.00 C ATOM 347 O ASN A 35 95.154 10.779 -8.171 1.00 0.00 O ATOM 348 CB ASN A 35 93.890 9.981 -5.085 1.00 0.00 C ATOM 349 CG ASN A 35 93.036 11.234 -5.062 1.00 0.00 C ATOM 350 OD1 ASN A 35 91.937 11.240 -4.507 1.00 0.00 O ATOM 351 ND2 ASN A 35 93.540 12.304 -5.667 1.00 0.00 N ATOM 0 H ASN A 35 94.507 7.630 -5.517 1.00 0.00 H new ATOM 0 HA ASN A 35 93.199 9.641 -7.092 1.00 0.00 H new ATOM 0 HB2 ASN A 35 93.425 9.217 -4.462 1.00 0.00 H new ATOM 0 HB3 ASN A 35 94.863 10.201 -4.646 1.00 0.00 H new ATOM 0 HD21 ASN A 35 93.012 13.176 -5.684 1.00 0.00 H new ATOM 0 HD22 ASN A 35 94.455 12.253 -6.114 1.00 0.00 H new ATOM 835 N ILE A 66 115.678 -2.623 4.949 1.00 0.00 N ATOM 836 CA ILE A 66 116.907 -3.306 5.332 1.00 0.00 C ATOM 837 C ILE A 66 117.003 -3.477 6.845 1.00 0.00 C ATOM 838 O ILE A 66 117.877 -4.187 7.339 1.00 0.00 O ATOM 839 CB ILE A 66 118.147 -2.538 4.842 1.00 0.00 C ATOM 840 CG1 ILE A 66 117.966 -2.099 3.387 1.00 0.00 C ATOM 841 CG2 ILE A 66 119.399 -3.392 4.996 1.00 0.00 C ATOM 842 CD1 ILE A 66 119.033 -1.138 2.909 1.00 0.00 C ATOM 0 HA ILE A 66 116.878 -4.288 4.861 1.00 0.00 H new ATOM 0 HB ILE A 66 118.265 -1.645 5.456 1.00 0.00 H new ATOM 0 HG12 ILE A 66 117.969 -2.981 2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 66 116.989 -1.629 3.277 1.00 0.00 H new ATOM 0 HG21 ILE A 66 120.266 -2.833 4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 66 119.536 -3.651 6.046 1.00 0.00 H new ATOM 0 HG23 ILE A 66 119.292 -4.304 4.408 1.00 0.00 H new ATOM 0 HD11 ILE A 66 118.842 -0.869 1.870 1.00 0.00 H new ATOM 0 HD12 ILE A 66 119.016 -0.239 3.525 1.00 0.00 H new ATOM 0 HD13 ILE A 66 120.011 -1.612 2.987 1.00 0.00 H new ATOM 854 N PHE A 67 116.100 -2.824 7.582 1.00 0.00 N ATOM 855 CA PHE A 67 116.094 -2.914 9.042 1.00 0.00 C ATOM 856 C PHE A 67 116.276 -4.358 9.500 1.00 0.00 C ATOM 857 O PHE A 67 116.844 -4.618 10.562 1.00 0.00 O ATOM 858 CB PHE A 67 114.787 -2.349 9.602 1.00 0.00 C ATOM 859 CG PHE A 67 114.829 -2.096 11.082 1.00 0.00 C ATOM 860 CD1 PHE A 67 115.821 -1.301 11.635 1.00 0.00 C ATOM 861 CD2 PHE A 67 113.876 -2.651 11.920 1.00 0.00 C ATOM 862 CE1 PHE A 67 115.862 -1.066 12.996 1.00 0.00 C ATOM 863 CE2 PHE A 67 113.912 -2.419 13.282 1.00 0.00 C ATOM 864 CZ PHE A 67 114.906 -1.626 13.821 1.00 0.00 C ATOM 0 H PHE A 67 115.368 -2.230 7.193 1.00 0.00 H new ATOM 0 HA PHE A 67 116.929 -2.325 9.421 1.00 0.00 H new ATOM 0 HB2 PHE A 67 114.554 -1.416 9.088 1.00 0.00 H new ATOM 0 HB3 PHE A 67 113.977 -3.044 9.383 1.00 0.00 H new ATOM 0 HD1 PHE A 67 116.571 -0.860 10.995 1.00 0.00 H new ATOM 0 HD2 PHE A 67 113.096 -3.272 11.504 1.00 0.00 H new ATOM 0 HE1 PHE A 67 116.641 -0.445 13.414 1.00 0.00 H new ATOM 0 HE2 PHE A 67 113.163 -2.858 13.925 1.00 0.00 H new ATOM 0 HZ PHE A 67 114.936 -1.444 14.885 1.00 0.00 H new ATOM 874 N THR A 68 115.797 -5.292 8.687 1.00 0.00 N ATOM 875 CA THR A 68 115.912 -6.711 8.996 1.00 0.00 C ATOM 876 C THR A 68 116.917 -7.389 8.069 1.00 0.00 C ATOM 877 O THR A 68 117.473 -8.436 8.402 1.00 0.00 O ATOM 878 CB THR A 68 114.549 -7.393 8.880 1.00 0.00 C ATOM 879 OG1 THR A 68 113.521 -6.545 9.359 1.00 0.00 O ATOM 880 CG2 THR A 68 114.464 -8.696 9.646 1.00 0.00 C ATOM 0 H THR A 68 115.324 -5.091 7.806 1.00 0.00 H new ATOM 0 HA THR A 68 116.269 -6.807 10.021 1.00 0.00 H new ATOM 0 HB THR A 68 114.423 -7.606 7.818 1.00 0.00 H new ATOM 0 HG1 THR A 68 112.657 -6.999 9.275 1.00 0.00 H new ATOM 0 HG21 THR A 68 113.471 -9.127 9.521 1.00 0.00 H new ATOM 0 HG22 THR A 68 115.212 -9.391 9.265 1.00 0.00 H new ATOM 0 HG23 THR A 68 114.648 -8.509 10.704 1.00 0.00 H new ATOM 888 N ASP A 69 117.153 -6.784 6.906 1.00 0.00 N ATOM 889 CA ASP A 69 118.098 -7.334 5.943 1.00 0.00 C ATOM 890 C ASP A 69 119.529 -7.095 6.405 1.00 0.00 C ATOM 891 O ASP A 69 120.405 -7.939 6.211 1.00 0.00 O ATOM 892 CB ASP A 69 117.879 -6.709 4.563 1.00 0.00 C ATOM 893 CG ASP A 69 117.957 -7.732 3.447 1.00 0.00 C ATOM 894 OD1 ASP A 69 118.753 -8.687 3.570 1.00 0.00 O ATOM 895 OD2 ASP A 69 117.223 -7.578 2.448 1.00 0.00 O ATOM 0 H ASP A 69 116.704 -5.917 6.611 1.00 0.00 H new ATOM 0 HA ASP A 69 117.929 -8.408 5.871 1.00 0.00 H new ATOM 0 HB2 ASP A 69 116.904 -6.222 4.538 1.00 0.00 H new ATOM 0 HB3 ASP A 69 118.627 -5.934 4.395 1.00 0.00 H new ATOM 900 N GLN A 70 119.758 -5.943 7.026 1.00 0.00 N ATOM 901 CA GLN A 70 121.082 -5.595 7.525 1.00 0.00 C ATOM 902 C GLN A 70 121.478 -6.516 8.673 1.00 0.00 C ATOM 903 O GLN A 70 122.653 -6.837 8.849 1.00 0.00 O ATOM 904 CB GLN A 70 121.110 -4.138 7.990 1.00 0.00 C ATOM 905 CG GLN A 70 122.422 -3.431 7.695 1.00 0.00 C ATOM 906 CD GLN A 70 122.346 -1.936 7.941 1.00 0.00 C ATOM 907 OE1 GLN A 70 122.242 -1.146 7.004 1.00 0.00 O ATOM 908 NE2 GLN A 70 122.399 -1.542 9.208 1.00 0.00 N ATOM 0 H GLN A 70 119.044 -5.235 7.195 1.00 0.00 H new ATOM 0 HA GLN A 70 121.798 -5.719 6.713 1.00 0.00 H new ATOM 0 HB2 GLN A 70 120.298 -3.595 7.507 1.00 0.00 H new ATOM 0 HB3 GLN A 70 120.922 -4.104 9.063 1.00 0.00 H new ATOM 0 HG2 GLN A 70 123.209 -3.858 8.317 1.00 0.00 H new ATOM 0 HG3 GLN A 70 122.702 -3.611 6.657 1.00 0.00 H new ATOM 0 HE21 GLN A 70 122.485 -2.233 9.954 1.00 0.00 H new ATOM 0 HE22 GLN A 70 122.353 -0.549 9.436 1.00 0.00 H new ATOM 917 N VAL A 71 120.486 -6.944 9.449 1.00 0.00 N ATOM 918 CA VAL A 71 120.725 -7.831 10.576 1.00 0.00 C ATOM 919 C VAL A 71 120.805 -9.283 10.116 1.00 0.00 C ATOM 920 O VAL A 71 121.657 -10.046 10.573 1.00 0.00 O ATOM 921 CB VAL A 71 119.613 -7.692 11.631 1.00 0.00 C ATOM 922 CG1 VAL A 71 119.837 -8.649 12.792 1.00 0.00 C ATOM 923 CG2 VAL A 71 119.527 -6.256 12.126 1.00 0.00 C ATOM 0 H VAL A 71 119.508 -6.688 9.315 1.00 0.00 H new ATOM 0 HA VAL A 71 121.677 -7.544 11.022 1.00 0.00 H new ATOM 0 HB VAL A 71 118.665 -7.954 11.161 1.00 0.00 H new ATOM 0 HG11 VAL A 71 119.037 -8.529 13.522 1.00 0.00 H new ATOM 0 HG12 VAL A 71 119.841 -9.675 12.423 1.00 0.00 H new ATOM 0 HG13 VAL A 71 120.795 -8.430 13.264 1.00 0.00 H new ATOM 0 HG21 VAL A 71 118.736 -6.175 12.871 1.00 0.00 H new ATOM 0 HG22 VAL A 71 120.478 -5.968 12.574 1.00 0.00 H new ATOM 0 HG23 VAL A 71 119.305 -5.595 11.288 1.00 0.00 H new ATOM 933 N LEU A 72 119.912 -9.657 9.205 1.00 0.00 N ATOM 934 CA LEU A 72 119.881 -11.016 8.677 1.00 0.00 C ATOM 935 C LEU A 72 121.195 -11.359 7.984 1.00 0.00 C ATOM 936 O LEU A 72 121.592 -12.523 7.922 1.00 0.00 O ATOM 937 CB LEU A 72 118.712 -11.180 7.702 1.00 0.00 C ATOM 938 CG LEU A 72 117.482 -11.883 8.278 1.00 0.00 C ATOM 939 CD1 LEU A 72 116.720 -10.950 9.206 1.00 0.00 C ATOM 940 CD2 LEU A 72 116.579 -12.376 7.157 1.00 0.00 C ATOM 0 H LEU A 72 119.200 -9.038 8.817 1.00 0.00 H new ATOM 0 HA LEU A 72 119.744 -11.703 9.512 1.00 0.00 H new ATOM 0 HB2 LEU A 72 118.414 -10.194 7.346 1.00 0.00 H new ATOM 0 HB3 LEU A 72 119.059 -11.741 6.834 1.00 0.00 H new ATOM 0 HG LEU A 72 117.816 -12.744 8.856 1.00 0.00 H new ATOM 0 HD11 LEU A 72 115.848 -11.467 9.606 1.00 0.00 H new ATOM 0 HD12 LEU A 72 117.369 -10.644 10.027 1.00 0.00 H new ATOM 0 HD13 LEU A 72 116.396 -10.069 8.651 1.00 0.00 H new ATOM 0 HD21 LEU A 72 115.708 -12.874 7.584 1.00 0.00 H new ATOM 0 HD22 LEU A 72 116.253 -11.529 6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 72 117.128 -13.079 6.530 1.00 0.00 H new ATOM 952 N SER A 73 121.868 -10.336 7.464 1.00 0.00 N ATOM 953 CA SER A 73 123.139 -10.529 6.777 1.00 0.00 C ATOM 954 C SER A 73 124.272 -10.733 7.777 1.00 0.00 C ATOM 955 O SER A 73 125.296 -11.335 7.454 1.00 0.00 O ATOM 956 CB SER A 73 123.446 -9.329 5.879 1.00 0.00 C ATOM 957 OG SER A 73 122.876 -8.142 6.403 1.00 0.00 O ATOM 0 H SER A 73 121.554 -9.367 7.506 1.00 0.00 H new ATOM 0 HA SER A 73 123.057 -11.424 6.160 1.00 0.00 H new ATOM 0 HB2 SER A 73 124.525 -9.207 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 73 123.057 -9.511 4.877 1.00 0.00 H new ATOM 0 HG SER A 73 122.017 -7.970 5.964 1.00 0.00 H new ATOM 963 N VAL A 74 124.081 -10.231 8.994 1.00 0.00 N ATOM 964 CA VAL A 74 125.088 -10.363 10.039 1.00 0.00 C ATOM 965 C VAL A 74 125.399 -11.832 10.305 1.00 0.00 C ATOM 966 O VAL A 74 126.524 -12.183 10.664 1.00 0.00 O ATOM 967 CB VAL A 74 124.631 -9.689 11.347 1.00 0.00 C ATOM 968 CG1 VAL A 74 125.658 -9.893 12.453 1.00 0.00 C ATOM 969 CG2 VAL A 74 124.379 -8.208 11.115 1.00 0.00 C ATOM 0 H VAL A 74 123.239 -9.730 9.279 1.00 0.00 H new ATOM 0 HA VAL A 74 125.990 -9.862 9.687 1.00 0.00 H new ATOM 0 HB VAL A 74 123.699 -10.155 11.666 1.00 0.00 H new ATOM 0 HG11 VAL A 74 125.311 -9.408 13.365 1.00 0.00 H new ATOM 0 HG12 VAL A 74 125.788 -10.960 12.636 1.00 0.00 H new ATOM 0 HG13 VAL A 74 126.610 -9.458 12.150 1.00 0.00 H new ATOM 0 HG21 VAL A 74 124.057 -7.743 12.047 1.00 0.00 H new ATOM 0 HG22 VAL A 74 125.297 -7.732 10.771 1.00 0.00 H new ATOM 0 HG23 VAL A 74 123.602 -8.085 10.361 1.00 0.00 H new