USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 21 THR OG1 : rot 180:sc=0.000631 USER MOD Set 1.2: A 39 SER OG : rot -129:sc= 0.00114 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 40:sc= 0.399 USER MOD Single : A 14 ASN : amide:sc= -0.0313 X(o=-0.031,f=0) USER MOD Single : A 17 THR OG1 : rot -177:sc= -5.17! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 25:sc= 0.624! USER MOD Single : A 23 GLN : amide:sc=-0.000286 X(o=-0.00029,f=-0.35) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= -0.0198 (180deg=-0.0365) USER MOD Single : A 32 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.12) USER MOD Single : A 38 LYS NZ :NH3+ -106:sc= -1.28 (180deg=-4.48!) USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 6 -6.887 6.430 -2.336 1.00 0.00 N ATOM 97 CA ALA A 6 -6.746 7.058 -3.645 1.00 0.00 C ATOM 98 C ALA A 6 -6.070 6.113 -4.633 1.00 0.00 C ATOM 99 O ALA A 6 -6.038 4.901 -4.417 1.00 0.00 O ATOM 100 CB ALA A 6 -5.960 8.357 -3.520 1.00 0.00 C ATOM 0 HA ALA A 6 -7.741 7.286 -4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.860 8.818 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.487 9.038 -2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.970 8.146 -3.116 1.00 0.00 H new ATOM 106 N LYS A 7 -5.523 6.666 -5.714 1.00 0.00 N ATOM 107 CA LYS A 7 -4.847 5.849 -6.714 1.00 0.00 C ATOM 108 C LYS A 7 -3.341 5.898 -6.512 1.00 0.00 C ATOM 109 O LYS A 7 -2.748 6.971 -6.429 1.00 0.00 O ATOM 110 CB LYS A 7 -5.196 6.321 -8.127 1.00 0.00 C ATOM 111 CG LYS A 7 -4.513 5.517 -9.231 1.00 0.00 C ATOM 112 CD LYS A 7 -3.076 5.975 -9.482 1.00 0.00 C ATOM 113 CE LYS A 7 -2.973 7.483 -9.660 1.00 0.00 C ATOM 114 NZ LYS A 7 -2.096 7.849 -10.806 1.00 0.00 N ATOM 0 H LYS A 7 -5.535 7.666 -5.917 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.188 4.821 -6.595 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.276 6.263 -8.263 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.918 7.370 -8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.513 4.461 -8.961 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.087 5.610 -10.153 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.448 5.666 -8.647 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.689 5.479 -10.372 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.968 7.899 -9.818 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.582 7.930 -8.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.052 8.884 -10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.139 7.475 -10.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.483 7.444 -11.682 1.00 0.00 H new ATOM 128 N TYR A 8 -2.738 4.720 -6.441 1.00 0.00 N ATOM 129 CA TYR A 8 -1.303 4.585 -6.253 1.00 0.00 C ATOM 130 C TYR A 8 -0.823 3.274 -6.849 1.00 0.00 C ATOM 131 O TYR A 8 -1.627 2.431 -7.242 1.00 0.00 O ATOM 132 CB TYR A 8 -0.942 4.665 -4.768 1.00 0.00 C ATOM 133 CG TYR A 8 -1.030 6.067 -4.207 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.592 7.157 -4.948 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.559 6.302 -2.945 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.677 8.440 -4.449 1.00 0.00 C ATOM 137 CE2 TYR A 8 -1.647 7.584 -2.437 1.00 0.00 C ATOM 138 CZ TYR A 8 -1.205 8.650 -3.193 1.00 0.00 C ATOM 139 OH TYR A 8 -1.293 9.928 -2.692 1.00 0.00 O ATOM 0 H TYR A 8 -3.232 3.830 -6.512 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.805 5.407 -6.766 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.608 4.012 -4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.070 4.287 -4.626 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.178 6.997 -5.932 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.907 5.470 -2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.332 9.276 -5.039 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.060 7.751 -1.453 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.689 9.902 -1.796 1.00 0.00 H new ATOM 149 N LYS A 9 0.484 3.102 -6.923 1.00 0.00 N ATOM 150 CA LYS A 9 1.042 1.884 -7.476 1.00 0.00 C ATOM 151 C LYS A 9 1.833 1.133 -6.412 1.00 0.00 C ATOM 152 O LYS A 9 2.746 1.676 -5.791 1.00 0.00 O ATOM 153 CB LYS A 9 1.921 2.212 -8.680 1.00 0.00 C ATOM 154 CG LYS A 9 2.618 1.002 -9.274 1.00 0.00 C ATOM 155 CD LYS A 9 2.040 0.630 -10.630 1.00 0.00 C ATOM 156 CE LYS A 9 0.604 0.147 -10.509 1.00 0.00 C ATOM 157 NZ LYS A 9 0.174 -0.625 -11.708 1.00 0.00 N ATOM 0 H LYS A 9 1.174 3.785 -6.610 1.00 0.00 H new ATOM 0 HA LYS A 9 0.229 1.240 -7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.308 2.681 -9.449 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.672 2.943 -8.382 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.683 1.210 -9.377 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.522 0.156 -8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.080 1.494 -11.293 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.650 -0.150 -11.085 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.505 -0.477 -9.621 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.057 1.003 -10.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.811 -0.936 -11.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.244 -0.022 -12.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.788 -1.456 -11.824 1.00 0.00 H new ATOM 171 N PHE A 10 1.449 -0.120 -6.201 1.00 0.00 N ATOM 172 CA PHE A 10 2.080 -0.974 -5.205 1.00 0.00 C ATOM 173 C PHE A 10 1.755 -2.433 -5.498 1.00 0.00 C ATOM 174 O PHE A 10 0.941 -2.723 -6.369 1.00 0.00 O ATOM 175 CB PHE A 10 1.596 -0.589 -3.797 1.00 0.00 C ATOM 176 CG PHE A 10 0.570 -1.530 -3.216 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.503 -1.965 -3.979 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.688 -1.986 -1.914 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.434 -2.839 -3.458 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.245 -2.859 -1.385 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.306 -3.287 -2.160 1.00 0.00 C ATOM 0 H PHE A 10 0.692 -0.571 -6.715 1.00 0.00 H new ATOM 0 HA PHE A 10 3.161 -0.838 -5.249 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.456 -0.549 -3.128 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.173 0.415 -3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.611 -1.615 -4.995 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.517 -1.657 -1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.262 -3.172 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.145 -3.206 -0.367 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.034 -3.971 -1.750 1.00 0.00 H new ATOM 191 N THR A 11 2.372 -3.347 -4.762 1.00 0.00 N ATOM 192 CA THR A 11 2.112 -4.768 -4.954 1.00 0.00 C ATOM 193 C THR A 11 1.489 -5.387 -3.704 1.00 0.00 C ATOM 194 O THR A 11 2.143 -5.511 -2.669 1.00 0.00 O ATOM 195 CB THR A 11 3.407 -5.500 -5.309 1.00 0.00 C ATOM 196 OG1 THR A 11 4.414 -5.232 -4.349 1.00 0.00 O ATOM 197 CG2 THR A 11 3.955 -5.123 -6.668 1.00 0.00 C ATOM 0 H THR A 11 3.051 -3.133 -4.032 1.00 0.00 H new ATOM 0 HA THR A 11 1.405 -4.873 -5.777 1.00 0.00 H new ATOM 0 HB THR A 11 3.146 -6.558 -5.322 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.018 -5.228 -3.452 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.874 -5.678 -6.857 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.221 -5.365 -7.436 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.166 -4.054 -6.691 1.00 0.00 H new ATOM 205 N ASP A 12 0.223 -5.794 -3.815 1.00 0.00 N ATOM 206 CA ASP A 12 -0.489 -6.425 -2.702 1.00 0.00 C ATOM 207 C ASP A 12 0.315 -7.606 -2.168 1.00 0.00 C ATOM 208 O ASP A 12 1.417 -7.883 -2.642 1.00 0.00 O ATOM 209 CB ASP A 12 -1.863 -6.909 -3.168 1.00 0.00 C ATOM 210 CG ASP A 12 -2.734 -5.777 -3.675 1.00 0.00 C ATOM 211 OD1 ASP A 12 -2.433 -5.238 -4.761 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.716 -5.429 -2.987 1.00 0.00 O ATOM 0 H ASP A 12 -0.331 -5.698 -4.666 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.617 -5.691 -1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.736 -7.648 -3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.368 -7.410 -2.342 1.00 0.00 H new ATOM 217 N VAL A 13 -0.239 -8.305 -1.189 1.00 0.00 N ATOM 218 CA VAL A 13 0.434 -9.459 -0.608 1.00 0.00 C ATOM 219 C VAL A 13 0.262 -10.700 -1.475 1.00 0.00 C ATOM 220 O VAL A 13 0.900 -11.727 -1.241 1.00 0.00 O ATOM 221 CB VAL A 13 -0.097 -9.760 0.802 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.580 -10.080 0.734 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.680 -10.903 1.438 1.00 0.00 C ATOM 0 H VAL A 13 -1.150 -8.095 -0.781 1.00 0.00 H new ATOM 0 HA VAL A 13 1.493 -9.208 -0.550 1.00 0.00 H new ATOM 0 HB VAL A 13 0.041 -8.879 1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.953 -10.293 1.736 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.118 -9.227 0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.736 -10.950 0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.287 -11.099 2.436 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.577 -11.798 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.733 -10.632 1.510 1.00 0.00 H new ATOM 233 N ASN A 14 -0.611 -10.603 -2.465 1.00 0.00 N ATOM 234 CA ASN A 14 -0.881 -11.717 -3.357 1.00 0.00 C ATOM 235 C ASN A 14 -0.121 -11.579 -4.676 1.00 0.00 C ATOM 236 O ASN A 14 -0.169 -12.472 -5.523 1.00 0.00 O ATOM 237 CB ASN A 14 -2.378 -11.791 -3.614 1.00 0.00 C ATOM 238 CG ASN A 14 -2.900 -13.214 -3.606 1.00 0.00 C ATOM 239 OD1 ASN A 14 -3.364 -13.724 -4.625 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.826 -13.864 -2.450 1.00 0.00 N ATOM 0 H ASN A 14 -1.146 -9.760 -2.671 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.538 -12.636 -2.882 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.903 -11.211 -2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.601 -11.331 -4.577 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.162 -14.825 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.434 -13.402 -1.630 1.00 0.00 H new ATOM 247 N GLY A 15 0.584 -10.464 -4.843 1.00 0.00 N ATOM 248 CA GLY A 15 1.344 -10.247 -6.062 1.00 0.00 C ATOM 249 C GLY A 15 0.714 -9.214 -6.978 1.00 0.00 C ATOM 250 O GLY A 15 1.405 -8.593 -7.785 1.00 0.00 O ATOM 0 H GLY A 15 0.643 -9.709 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.353 -9.927 -5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.437 -11.191 -6.598 1.00 0.00 H new ATOM 254 N GLU A 16 -0.597 -9.027 -6.857 1.00 0.00 N ATOM 255 CA GLU A 16 -1.305 -8.058 -7.689 1.00 0.00 C ATOM 256 C GLU A 16 -0.862 -6.637 -7.354 1.00 0.00 C ATOM 257 O GLU A 16 -0.687 -6.291 -6.186 1.00 0.00 O ATOM 258 CB GLU A 16 -2.819 -8.197 -7.507 1.00 0.00 C ATOM 259 CG GLU A 16 -3.280 -8.050 -6.066 1.00 0.00 C ATOM 260 CD GLU A 16 -4.693 -8.556 -5.852 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.520 -8.416 -6.777 1.00 0.00 O ATOM 262 OE2 GLU A 16 -4.973 -9.093 -4.760 1.00 0.00 O ATOM 0 H GLU A 16 -1.188 -9.530 -6.195 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.060 -8.261 -8.731 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.319 -7.445 -8.117 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.133 -9.172 -7.881 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.599 -8.596 -5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.226 -7.001 -5.776 1.00 0.00 H new ATOM 269 N THR A 17 -0.666 -5.822 -8.387 1.00 0.00 N ATOM 270 CA THR A 17 -0.225 -4.443 -8.199 1.00 0.00 C ATOM 271 C THR A 17 -1.337 -3.450 -8.532 1.00 0.00 C ATOM 272 O THR A 17 -1.707 -3.287 -9.695 1.00 0.00 O ATOM 273 CB THR A 17 1.005 -4.166 -9.069 1.00 0.00 C ATOM 274 OG1 THR A 17 2.089 -4.991 -8.679 1.00 0.00 O ATOM 275 CG2 THR A 17 1.482 -2.729 -9.013 1.00 0.00 C ATOM 0 H THR A 17 -0.805 -6.092 -9.361 1.00 0.00 H new ATOM 0 HA THR A 17 0.036 -4.312 -7.149 1.00 0.00 H new ATOM 0 HB THR A 17 0.684 -4.381 -10.088 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.879 -4.768 -9.214 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.356 -2.610 -9.654 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.687 -2.068 -9.357 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.747 -2.473 -7.987 1.00 0.00 H new ATOM 283 N LYS A 18 -1.865 -2.784 -7.506 1.00 0.00 N ATOM 284 CA LYS A 18 -2.931 -1.806 -7.703 1.00 0.00 C ATOM 285 C LYS A 18 -2.767 -0.594 -6.784 1.00 0.00 C ATOM 286 O LYS A 18 -1.674 -0.311 -6.296 1.00 0.00 O ATOM 287 CB LYS A 18 -4.294 -2.457 -7.470 1.00 0.00 C ATOM 288 CG LYS A 18 -5.284 -2.178 -8.591 1.00 0.00 C ATOM 289 CD LYS A 18 -4.853 -2.836 -9.895 1.00 0.00 C ATOM 290 CE LYS A 18 -4.514 -4.308 -9.701 1.00 0.00 C ATOM 291 NZ LYS A 18 -4.386 -5.025 -11.000 1.00 0.00 N ATOM 0 H LYS A 18 -1.573 -2.903 -6.536 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.868 -1.454 -8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.163 -3.534 -7.367 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.708 -2.095 -6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.270 -2.545 -8.306 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.374 -1.102 -8.738 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.651 -2.741 -10.631 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.985 -2.313 -10.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.581 -4.395 -9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.289 -4.783 -9.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.155 -6.024 -10.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.285 -4.964 -11.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.629 -4.589 -11.564 1.00 0.00 H new ATOM 305 N THR A 19 -3.871 0.117 -6.556 1.00 0.00 N ATOM 306 CA THR A 19 -3.874 1.297 -5.700 1.00 0.00 C ATOM 307 C THR A 19 -4.062 0.902 -4.268 1.00 0.00 C ATOM 308 O THR A 19 -5.035 0.235 -3.915 1.00 0.00 O ATOM 309 CB THR A 19 -4.970 2.239 -6.133 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.247 1.735 -5.781 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.931 2.433 -7.610 1.00 0.00 C ATOM 0 H THR A 19 -4.781 -0.109 -6.958 1.00 0.00 H new ATOM 0 HA THR A 19 -2.914 1.804 -5.793 1.00 0.00 H new ATOM 0 HB THR A 19 -4.804 3.188 -5.624 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.159 1.126 -5.019 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.727 3.115 -7.909 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.967 2.853 -7.896 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.070 1.473 -8.107 1.00 0.00 H new ATOM 319 N TRP A 20 -3.099 1.263 -3.454 1.00 0.00 N ATOM 320 CA TRP A 20 -3.147 0.883 -2.075 1.00 0.00 C ATOM 321 C TRP A 20 -2.409 1.860 -1.167 1.00 0.00 C ATOM 322 O TRP A 20 -1.309 2.307 -1.475 1.00 0.00 O ATOM 323 CB TRP A 20 -2.550 -0.502 -2.007 1.00 0.00 C ATOM 324 CG TRP A 20 -2.553 -1.104 -0.641 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.385 -2.072 -0.160 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.668 -0.771 0.420 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.067 -2.355 1.148 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.014 -1.564 1.525 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.615 0.128 0.534 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.338 -1.481 2.738 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.059 0.213 1.736 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.306 -0.587 2.824 1.00 0.00 C ATOM 0 H TRP A 20 -2.284 1.813 -3.725 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.175 0.895 -1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.102 -1.157 -2.681 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.524 -0.461 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.176 -2.546 -0.723 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.537 -3.040 1.739 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.329 0.749 -0.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.617 -2.098 3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.880 0.907 1.838 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.239 -0.497 3.752 1.00 0.00 H new ATOM 343 N THR A 21 -3.022 2.164 -0.034 1.00 0.00 N ATOM 344 CA THR A 21 -2.433 3.062 0.950 1.00 0.00 C ATOM 345 C THR A 21 -2.493 2.405 2.324 1.00 0.00 C ATOM 346 O THR A 21 -1.521 2.401 3.079 1.00 0.00 O ATOM 347 CB THR A 21 -3.172 4.403 0.961 1.00 0.00 C ATOM 348 OG1 THR A 21 -2.516 5.330 1.808 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.608 4.294 1.427 1.00 0.00 C ATOM 0 H THR A 21 -3.937 1.798 0.230 1.00 0.00 H new ATOM 0 HA THR A 21 -1.393 3.255 0.688 1.00 0.00 H new ATOM 0 HB THR A 21 -3.169 4.741 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.002 6.181 1.801 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.072 5.280 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.156 3.624 0.764 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.632 3.899 2.443 1.00 0.00 H new ATOM 357 N GLY A 22 -3.654 1.833 2.614 1.00 0.00 N ATOM 358 CA GLY A 22 -3.884 1.142 3.864 1.00 0.00 C ATOM 359 C GLY A 22 -5.112 0.257 3.760 1.00 0.00 C ATOM 360 O GLY A 22 -6.229 0.711 4.006 1.00 0.00 O ATOM 0 H GLY A 22 -4.458 1.838 1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.013 0.538 4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.016 1.866 4.668 1.00 0.00 H new ATOM 364 N GLN A 23 -4.915 -1.003 3.378 1.00 0.00 N ATOM 365 CA GLN A 23 -6.010 -1.932 3.227 1.00 0.00 C ATOM 366 C GLN A 23 -5.950 -2.962 4.342 1.00 0.00 C ATOM 367 O GLN A 23 -5.576 -2.640 5.470 1.00 0.00 O ATOM 368 CB GLN A 23 -5.931 -2.604 1.845 1.00 0.00 C ATOM 369 CG GLN A 23 -7.290 -2.949 1.256 1.00 0.00 C ATOM 370 CD GLN A 23 -7.849 -1.838 0.390 1.00 0.00 C ATOM 371 OE1 GLN A 23 -8.154 -0.749 0.876 1.00 0.00 O ATOM 372 NE2 GLN A 23 -7.987 -2.109 -0.903 1.00 0.00 N ATOM 0 H GLN A 23 -3.998 -1.397 3.168 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.961 -1.404 3.294 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.404 -1.942 1.158 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.338 -3.515 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.204 -3.859 0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.989 -3.161 2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.721 -3.026 -1.263 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.359 -1.401 -1.536 1.00 0.00 H new ATOM 381 N GLY A 24 -6.303 -4.194 4.031 1.00 0.00 N ATOM 382 CA GLY A 24 -6.262 -5.231 5.022 1.00 0.00 C ATOM 383 C GLY A 24 -4.992 -6.045 4.933 1.00 0.00 C ATOM 384 O GLY A 24 -4.425 -6.445 5.949 1.00 0.00 O ATOM 0 H GLY A 24 -6.617 -4.491 3.107 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.340 -4.788 6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.123 -5.887 4.897 1.00 0.00 H new ATOM 388 N ARG A 25 -4.541 -6.280 3.707 1.00 0.00 N ATOM 389 CA ARG A 25 -3.323 -7.039 3.476 1.00 0.00 C ATOM 390 C ARG A 25 -2.114 -6.115 3.487 1.00 0.00 C ATOM 391 O ARG A 25 -2.129 -5.053 2.863 1.00 0.00 O ATOM 392 CB ARG A 25 -3.406 -7.790 2.142 1.00 0.00 C ATOM 393 CG ARG A 25 -3.006 -6.956 0.930 1.00 0.00 C ATOM 394 CD ARG A 25 -3.834 -7.314 -0.294 1.00 0.00 C ATOM 395 NE ARG A 25 -5.266 -7.315 -0.006 1.00 0.00 N ATOM 396 CZ ARG A 25 -6.181 -7.872 -0.796 1.00 0.00 C ATOM 397 NH1 ARG A 25 -5.818 -8.475 -1.921 1.00 0.00 N ATOM 398 NH2 ARG A 25 -7.463 -7.827 -0.459 1.00 0.00 N ATOM 0 H ARG A 25 -5.003 -5.954 2.858 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.212 -7.768 4.279 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.764 -8.669 2.192 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.426 -8.148 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.132 -5.898 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.949 -7.112 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.626 -6.603 -1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.537 -8.298 -0.657 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.583 -6.862 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.833 -8.513 -2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.524 -8.900 -2.522 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.747 -7.366 0.405 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.165 -8.254 -1.064 1.00 0.00 H new ATOM 412 N THR A 26 -1.068 -6.517 4.191 1.00 0.00 N ATOM 413 CA THR A 26 0.138 -5.712 4.261 1.00 0.00 C ATOM 414 C THR A 26 1.294 -6.417 3.571 1.00 0.00 C ATOM 415 O THR A 26 2.083 -7.106 4.217 1.00 0.00 O ATOM 416 CB THR A 26 0.501 -5.405 5.710 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.623 -5.565 6.557 1.00 0.00 O ATOM 418 CG2 THR A 26 1.024 -3.998 5.895 1.00 0.00 C ATOM 0 H THR A 26 -1.030 -7.389 4.718 1.00 0.00 H new ATOM 0 HA THR A 26 -0.055 -4.771 3.745 1.00 0.00 H new ATOM 0 HB THR A 26 1.288 -6.112 5.974 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.367 -5.365 7.482 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.266 -3.835 6.945 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.920 -3.861 5.290 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.263 -3.283 5.583 1.00 0.00 H new ATOM 426 N PRO A 27 1.411 -6.259 2.240 1.00 0.00 N ATOM 427 CA PRO A 27 2.476 -6.884 1.466 1.00 0.00 C ATOM 428 C PRO A 27 3.811 -6.823 2.206 1.00 0.00 C ATOM 429 O PRO A 27 4.072 -5.883 2.952 1.00 0.00 O ATOM 430 CB PRO A 27 2.520 -6.064 0.166 1.00 0.00 C ATOM 431 CG PRO A 27 1.399 -5.070 0.242 1.00 0.00 C ATOM 432 CD PRO A 27 0.517 -5.470 1.390 1.00 0.00 C ATOM 0 HA PRO A 27 2.294 -7.944 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.479 -5.557 0.061 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.404 -6.711 -0.703 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.789 -4.063 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.833 -5.058 -0.690 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.123 -4.601 1.917 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.340 -6.055 1.055 1.00 0.00 H new ATOM 440 N LYS A 28 4.633 -7.848 2.027 1.00 0.00 N ATOM 441 CA LYS A 28 5.924 -7.933 2.709 1.00 0.00 C ATOM 442 C LYS A 28 6.703 -6.614 2.669 1.00 0.00 C ATOM 443 O LYS A 28 7.066 -6.075 3.716 1.00 0.00 O ATOM 444 CB LYS A 28 6.756 -9.062 2.102 1.00 0.00 C ATOM 445 CG LYS A 28 6.385 -10.442 2.629 1.00 0.00 C ATOM 446 CD LYS A 28 4.874 -10.631 2.717 1.00 0.00 C ATOM 447 CE LYS A 28 4.516 -11.991 3.294 1.00 0.00 C ATOM 448 NZ LYS A 28 3.147 -12.420 2.896 1.00 0.00 N ATOM 0 H LYS A 28 4.430 -8.637 1.413 1.00 0.00 H new ATOM 0 HA LYS A 28 5.723 -8.146 3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.634 -9.051 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.810 -8.875 2.306 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.809 -11.206 1.977 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.827 -10.585 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.444 -9.846 3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.435 -10.528 1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.241 -12.731 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.583 -11.953 4.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.960 -13.373 3.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.448 -11.755 3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.075 -12.432 1.859 1.00 0.00 H new ATOM 462 N PRO A 29 6.977 -6.071 1.471 1.00 0.00 N ATOM 463 CA PRO A 29 7.722 -4.812 1.338 1.00 0.00 C ATOM 464 C PRO A 29 6.967 -3.627 1.933 1.00 0.00 C ATOM 465 O PRO A 29 7.480 -2.914 2.801 1.00 0.00 O ATOM 466 CB PRO A 29 7.885 -4.642 -0.177 1.00 0.00 C ATOM 467 CG PRO A 29 6.813 -5.485 -0.782 1.00 0.00 C ATOM 468 CD PRO A 29 6.595 -6.632 0.164 1.00 0.00 C ATOM 0 HA PRO A 29 8.670 -4.844 1.875 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.777 -3.598 -0.470 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.873 -4.965 -0.506 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.896 -4.911 -0.915 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.110 -5.844 -1.767 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.558 -6.967 0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.210 -7.493 -0.099 1.00 0.00 H new ATOM 476 N ILE A 30 5.743 -3.426 1.466 1.00 0.00 N ATOM 477 CA ILE A 30 4.910 -2.335 1.949 1.00 0.00 C ATOM 478 C ILE A 30 4.688 -2.452 3.453 1.00 0.00 C ATOM 479 O ILE A 30 4.574 -1.447 4.155 1.00 0.00 O ATOM 480 CB ILE A 30 3.547 -2.326 1.234 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.747 -2.284 -0.288 1.00 0.00 C ATOM 482 CG2 ILE A 30 2.694 -1.158 1.713 1.00 0.00 C ATOM 483 CD1 ILE A 30 3.845 -0.886 -0.866 1.00 0.00 C ATOM 0 H ILE A 30 5.304 -4.006 0.751 1.00 0.00 H new ATOM 0 HA ILE A 30 5.431 -1.402 1.733 1.00 0.00 H new ATOM 0 HB ILE A 30 3.015 -3.245 1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.655 -2.833 -0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.918 -2.805 -0.766 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.735 -1.171 1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.527 -1.245 2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.208 -0.221 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.985 -0.947 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.928 -0.338 -0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.692 -0.366 -0.419 1.00 0.00 H new ATOM 495 N ALA A 31 4.635 -3.688 3.941 1.00 0.00 N ATOM 496 CA ALA A 31 4.430 -3.947 5.360 1.00 0.00 C ATOM 497 C ALA A 31 5.486 -3.240 6.197 1.00 0.00 C ATOM 498 O ALA A 31 5.167 -2.573 7.182 1.00 0.00 O ATOM 499 CB ALA A 31 4.451 -5.444 5.633 1.00 0.00 C ATOM 0 H ALA A 31 4.732 -4.528 3.371 1.00 0.00 H new ATOM 0 HA ALA A 31 3.453 -3.554 5.642 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.297 -5.622 6.697 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.657 -5.929 5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.415 -5.855 5.332 1.00 0.00 H new ATOM 505 N GLN A 32 6.744 -3.377 5.793 1.00 0.00 N ATOM 506 CA GLN A 32 7.840 -2.735 6.503 1.00 0.00 C ATOM 507 C GLN A 32 7.637 -1.225 6.520 1.00 0.00 C ATOM 508 O GLN A 32 7.969 -0.550 7.495 1.00 0.00 O ATOM 509 CB GLN A 32 9.178 -3.078 5.845 1.00 0.00 C ATOM 510 CG GLN A 32 10.376 -2.447 6.536 1.00 0.00 C ATOM 511 CD GLN A 32 10.916 -1.246 5.785 1.00 0.00 C ATOM 512 OE1 GLN A 32 11.115 -0.176 6.361 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.156 -1.416 4.490 1.00 0.00 N ATOM 0 H GLN A 32 7.028 -3.925 4.981 1.00 0.00 H new ATOM 0 HA GLN A 32 7.853 -3.103 7.529 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.302 -4.161 5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.156 -2.752 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.091 -2.143 7.543 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.165 -3.192 6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.977 -2.320 4.052 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.520 -0.643 3.933 1.00 0.00 H new ATOM 522 N ALA A 33 7.082 -0.703 5.430 1.00 0.00 N ATOM 523 CA ALA A 33 6.823 0.728 5.313 1.00 0.00 C ATOM 524 C ALA A 33 5.853 1.206 6.392 1.00 0.00 C ATOM 525 O ALA A 33 6.104 2.206 7.064 1.00 0.00 O ATOM 526 CB ALA A 33 6.278 1.052 3.931 1.00 0.00 C ATOM 0 H ALA A 33 6.803 -1.250 4.615 1.00 0.00 H new ATOM 0 HA ALA A 33 7.767 1.254 5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.089 2.123 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.006 0.759 3.175 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.348 0.507 3.770 1.00 0.00 H new ATOM 532 N LEU A 34 4.742 0.489 6.551 1.00 0.00 N ATOM 533 CA LEU A 34 3.737 0.848 7.549 1.00 0.00 C ATOM 534 C LEU A 34 4.263 0.620 8.962 1.00 0.00 C ATOM 535 O LEU A 34 3.895 1.336 9.893 1.00 0.00 O ATOM 536 CB LEU A 34 2.451 0.045 7.339 1.00 0.00 C ATOM 537 CG LEU A 34 1.828 0.173 5.946 1.00 0.00 C ATOM 538 CD1 LEU A 34 2.089 -1.082 5.131 1.00 0.00 C ATOM 539 CD2 LEU A 34 0.331 0.446 6.047 1.00 0.00 C ATOM 0 H LEU A 34 4.516 -0.341 6.003 1.00 0.00 H new ATOM 0 HA LEU A 34 3.515 1.908 7.426 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.662 -1.007 7.531 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.717 0.363 8.079 1.00 0.00 H new ATOM 0 HG LEU A 34 2.294 1.018 5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.640 -0.975 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.164 -1.231 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.651 -1.942 5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.091 0.533 5.046 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.154 -0.375 6.575 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.167 1.375 6.592 1.00 0.00 H new ATOM 551 N ALA A 35 5.126 -0.380 9.116 1.00 0.00 N ATOM 552 CA ALA A 35 5.697 -0.695 10.420 1.00 0.00 C ATOM 553 C ALA A 35 6.457 0.503 10.975 1.00 0.00 C ATOM 554 O ALA A 35 6.501 0.718 12.187 1.00 0.00 O ATOM 555 CB ALA A 35 6.612 -1.906 10.319 1.00 0.00 C ATOM 0 H ALA A 35 5.444 -0.983 8.357 1.00 0.00 H new ATOM 0 HA ALA A 35 4.883 -0.932 11.105 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.031 -2.129 11.300 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.042 -2.765 9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.420 -1.694 9.619 1.00 0.00 H new ATOM 561 N GLU A 36 7.043 1.287 10.078 1.00 0.00 N ATOM 562 CA GLU A 36 7.789 2.475 10.472 1.00 0.00 C ATOM 563 C GLU A 36 6.875 3.699 10.514 1.00 0.00 C ATOM 564 O GLU A 36 7.201 4.707 11.140 1.00 0.00 O ATOM 565 CB GLU A 36 8.947 2.721 9.502 1.00 0.00 C ATOM 566 CG GLU A 36 9.817 1.497 9.270 1.00 0.00 C ATOM 567 CD GLU A 36 10.590 1.088 10.509 1.00 0.00 C ATOM 568 OE1 GLU A 36 10.844 1.962 11.364 1.00 0.00 O ATOM 569 OE2 GLU A 36 10.941 -0.105 10.623 1.00 0.00 O ATOM 0 H GLU A 36 7.016 1.121 9.072 1.00 0.00 H new ATOM 0 HA GLU A 36 8.192 2.308 11.471 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.544 3.057 8.546 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.568 3.530 9.888 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.190 0.666 8.947 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.517 1.702 8.460 1.00 0.00 H new ATOM 576 N GLY A 37 5.729 3.602 9.841 1.00 0.00 N ATOM 577 CA GLY A 37 4.786 4.705 9.813 1.00 0.00 C ATOM 578 C GLY A 37 4.703 5.370 8.450 1.00 0.00 C ATOM 579 O GLY A 37 3.958 6.333 8.269 1.00 0.00 O ATOM 0 H GLY A 37 5.439 2.778 9.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.798 4.341 10.096 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.078 5.446 10.557 1.00 0.00 H new ATOM 583 N LYS A 38 5.473 4.862 7.491 1.00 0.00 N ATOM 584 CA LYS A 38 5.484 5.419 6.143 1.00 0.00 C ATOM 585 C LYS A 38 4.462 4.726 5.245 1.00 0.00 C ATOM 586 O LYS A 38 4.474 3.504 5.100 1.00 0.00 O ATOM 587 CB LYS A 38 6.883 5.290 5.533 1.00 0.00 C ATOM 588 CG LYS A 38 6.983 5.833 4.116 1.00 0.00 C ATOM 589 CD LYS A 38 7.732 4.874 3.204 1.00 0.00 C ATOM 590 CE LYS A 38 9.228 4.906 3.470 1.00 0.00 C ATOM 591 NZ LYS A 38 9.856 6.160 2.968 1.00 0.00 N ATOM 0 H LYS A 38 6.097 4.066 7.623 1.00 0.00 H new ATOM 0 HA LYS A 38 5.213 6.472 6.214 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.596 5.818 6.166 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.174 4.240 5.532 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.982 6.007 3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.492 6.797 4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.357 3.861 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.541 5.136 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.408 4.814 4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.700 4.047 2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.400 5.955 2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.115 6.857 2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.492 6.545 3.695 1.00 0.00 H new ATOM 605 N SER A 39 3.591 5.520 4.630 1.00 0.00 N ATOM 606 CA SER A 39 2.574 4.992 3.727 1.00 0.00 C ATOM 607 C SER A 39 3.110 4.963 2.299 1.00 0.00 C ATOM 608 O SER A 39 4.299 5.189 2.074 1.00 0.00 O ATOM 609 CB SER A 39 1.307 5.848 3.793 1.00 0.00 C ATOM 610 OG SER A 39 0.144 5.046 3.674 1.00 0.00 O ATOM 0 H SER A 39 3.569 6.534 4.741 1.00 0.00 H new ATOM 0 HA SER A 39 2.326 3.976 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.282 6.394 4.736 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.324 6.591 2.995 1.00 0.00 H new ATOM 0 HG SER A 39 -0.443 5.421 2.984 1.00 0.00 H new ATOM 616 N LEU A 40 2.236 4.689 1.335 1.00 0.00 N ATOM 617 CA LEU A 40 2.647 4.642 -0.066 1.00 0.00 C ATOM 618 C LEU A 40 3.065 6.016 -0.588 1.00 0.00 C ATOM 619 O LEU A 40 3.503 6.145 -1.731 1.00 0.00 O ATOM 620 CB LEU A 40 1.533 4.078 -0.944 1.00 0.00 C ATOM 621 CG LEU A 40 2.031 3.198 -2.086 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.862 2.057 -1.529 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.870 2.670 -2.913 1.00 0.00 C ATOM 0 H LEU A 40 1.247 4.498 1.495 1.00 0.00 H new ATOM 0 HA LEU A 40 3.513 3.982 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.852 3.498 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.958 4.905 -1.360 1.00 0.00 H new ATOM 0 HG LEU A 40 2.657 3.800 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.216 1.431 -2.348 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.716 2.461 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.252 1.459 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.253 2.046 -3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.211 2.078 -2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.313 3.507 -3.334 1.00 0.00 H new ATOM 635 N ASP A 41 2.924 7.038 0.247 1.00 0.00 N ATOM 636 CA ASP A 41 3.284 8.399 -0.140 1.00 0.00 C ATOM 637 C ASP A 41 4.717 8.462 -0.662 1.00 0.00 C ATOM 638 O ASP A 41 5.064 9.348 -1.443 1.00 0.00 O ATOM 639 CB ASP A 41 3.120 9.348 1.048 1.00 0.00 C ATOM 640 CG ASP A 41 2.864 10.778 0.614 1.00 0.00 C ATOM 641 OD1 ASP A 41 3.362 11.171 -0.462 1.00 0.00 O ATOM 642 OD2 ASP A 41 2.166 11.506 1.351 1.00 0.00 O ATOM 0 H ASP A 41 2.563 6.952 1.197 1.00 0.00 H new ATOM 0 HA ASP A 41 2.614 8.709 -0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.293 9.007 1.671 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.019 9.313 1.664 1.00 0.00 H new ATOM 647 N ASP A 42 5.544 7.515 -0.232 1.00 0.00 N ATOM 648 CA ASP A 42 6.935 7.464 -0.664 1.00 0.00 C ATOM 649 C ASP A 42 7.084 6.581 -1.900 1.00 0.00 C ATOM 650 O ASP A 42 7.966 6.801 -2.730 1.00 0.00 O ATOM 651 CB ASP A 42 7.825 6.939 0.464 1.00 0.00 C ATOM 652 CG ASP A 42 9.200 7.577 0.458 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.936 7.394 -0.534 1.00 0.00 O ATOM 654 OD2 ASP A 42 9.542 8.260 1.447 1.00 0.00 O ATOM 0 H ASP A 42 5.275 6.773 0.415 1.00 0.00 H new ATOM 0 HA ASP A 42 7.249 8.476 -0.920 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.343 7.130 1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.928 5.858 0.369 1.00 0.00 H new ATOM 659 N PHE A 43 6.213 5.582 -2.015 1.00 0.00 N ATOM 660 CA PHE A 43 6.243 4.666 -3.151 1.00 0.00 C ATOM 661 C PHE A 43 5.025 4.875 -4.044 1.00 0.00 C ATOM 662 O PHE A 43 4.515 3.931 -4.648 1.00 0.00 O ATOM 663 CB PHE A 43 6.290 3.210 -2.671 1.00 0.00 C ATOM 664 CG PHE A 43 7.015 3.021 -1.366 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.175 3.730 -1.091 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.535 2.134 -0.416 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.841 3.556 0.108 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.198 1.957 0.784 1.00 0.00 C ATOM 669 CZ PHE A 43 8.352 2.669 1.046 1.00 0.00 C ATOM 0 H PHE A 43 5.478 5.386 -1.335 1.00 0.00 H new ATOM 0 HA PHE A 43 7.143 4.877 -3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.270 2.839 -2.566 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.773 2.601 -3.435 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.562 4.425 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.633 1.575 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.743 4.114 0.311 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.814 1.262 1.516 1.00 0.00 H new ATOM 0 HZ PHE A 43 8.871 2.532 1.983 1.00 0.00 H new ATOM 679 N LEU A 44 4.559 6.118 -4.119 1.00 0.00 N ATOM 680 CA LEU A 44 3.397 6.451 -4.934 1.00 0.00 C ATOM 681 C LEU A 44 3.772 6.560 -6.410 1.00 0.00 C ATOM 682 O LEU A 44 4.525 7.449 -6.808 1.00 0.00 O ATOM 683 CB LEU A 44 2.765 7.761 -4.450 1.00 0.00 C ATOM 684 CG LEU A 44 3.519 9.036 -4.838 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.943 9.628 -6.115 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.467 10.052 -3.706 1.00 0.00 C ATOM 0 H LEU A 44 4.969 6.911 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 44 2.670 5.646 -4.828 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.751 7.824 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.681 7.725 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 44 4.562 8.778 -5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.491 10.533 -6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.033 8.904 -6.925 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.892 9.872 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.008 10.952 -3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.429 10.306 -3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.927 9.627 -2.814 1.00 0.00 H new ATOM 698 N ILE A 45 3.239 5.648 -7.218 1.00 0.00 N ATOM 699 CA ILE A 45 3.511 5.638 -8.652 1.00 0.00 C ATOM 700 C ILE A 45 5.011 5.665 -8.932 1.00 0.00 C ATOM 701 O ILE A 45 5.574 6.775 -9.028 1.00 0.00 O ATOM 702 CB ILE A 45 2.846 6.835 -9.360 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.407 7.017 -8.868 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.876 6.641 -10.868 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.552 5.777 -9.020 1.00 0.00 C ATOM 706 OXT ILE A 45 5.609 4.575 -9.054 1.00 0.00 O ATOM 0 H ILE A 45 2.615 4.905 -6.903 1.00 0.00 H new ATOM 0 HA ILE A 45 3.089 4.713 -9.044 1.00 0.00 H new ATOM 0 HB ILE A 45 3.407 7.737 -9.117 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.425 7.309 -7.818 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.945 7.836 -9.419 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.403 7.494 -11.354 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.910 6.559 -11.204 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.337 5.730 -11.128 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.453 5.981 -8.651 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.502 5.496 -10.072 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.990 4.960 -8.447 1.00 0.00 H new