USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 14 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.68) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= -0.256 (180deg=-1.52!) USER MOD Single : A 32 LYS NZ :NH3+ -132:sc= 0.316 (180deg=-1.41) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00101 USER MOD Single : A 40 CYS SG : rot 59:sc= -0.962 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 48 SER OG : rot 54:sc= 0.447 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 60:sc= -0.946 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.256 -5.363 -4.343 1.00 0.00 N ATOM 105 CA LEU A 10 -0.122 -4.565 -3.890 1.00 0.00 C ATOM 106 C LEU A 10 1.142 -4.927 -4.662 1.00 0.00 C ATOM 107 O LEU A 10 2.216 -5.078 -4.079 1.00 0.00 O ATOM 108 CB LEU A 10 0.105 -4.772 -2.391 1.00 0.00 C ATOM 109 CG LEU A 10 -0.889 -4.077 -1.460 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.305 -4.559 -1.736 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.515 -4.320 -0.005 1.00 0.00 C ATOM 0 HA LEU A 10 -0.350 -3.515 -4.076 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.079 -5.842 -2.184 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.108 -4.424 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.849 -3.005 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.999 -4.054 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.571 -4.334 -2.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.361 -5.635 -1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.233 -3.818 0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.527 -5.391 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.483 -3.925 0.185 1.00 0.00 H new ATOM 123 N TRP A 11 1.008 -5.063 -5.976 1.00 0.00 N ATOM 124 CA TRP A 11 2.141 -5.405 -6.829 1.00 0.00 C ATOM 125 C TRP A 11 2.974 -4.169 -7.149 1.00 0.00 C ATOM 126 O TRP A 11 2.472 -3.046 -7.115 1.00 0.00 O ATOM 127 CB TRP A 11 1.652 -6.055 -8.125 1.00 0.00 C ATOM 128 CG TRP A 11 0.816 -5.141 -8.969 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.209 -3.964 -9.538 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.555 -5.330 -9.337 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.165 -3.409 -10.238 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.928 -4.228 -10.131 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.502 -6.323 -9.075 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.208 -4.093 -10.663 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.772 -6.188 -9.603 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.116 -5.081 -10.390 1.00 0.00 C ATOM 0 H TRP A 11 0.126 -4.942 -6.474 1.00 0.00 H new ATOM 0 HA TRP A 11 2.769 -6.114 -6.289 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.514 -6.386 -8.705 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.071 -6.944 -7.880 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.195 -3.533 -9.451 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.198 -2.530 -10.754 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.246 -7.181 -8.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.475 -3.240 -11.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.512 -6.949 -9.406 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.117 -5.005 -10.789 1.00 0.00 H new ATOM 147 N GLU A 12 4.249 -4.384 -7.459 1.00 0.00 N ATOM 148 CA GLU A 12 5.151 -3.285 -7.784 1.00 0.00 C ATOM 149 C GLU A 12 4.580 -2.427 -8.910 1.00 0.00 C ATOM 150 O GLU A 12 4.328 -2.916 -10.010 1.00 0.00 O ATOM 151 CB GLU A 12 6.525 -3.826 -8.187 1.00 0.00 C ATOM 152 CG GLU A 12 7.221 -4.601 -7.081 1.00 0.00 C ATOM 153 CD GLU A 12 8.199 -5.630 -7.617 1.00 0.00 C ATOM 154 OE1 GLU A 12 7.787 -6.462 -8.451 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.376 -5.601 -7.201 1.00 0.00 O ATOM 0 H GLU A 12 4.680 -5.308 -7.492 1.00 0.00 H new ATOM 0 HA GLU A 12 5.259 -2.663 -6.896 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.411 -4.473 -9.057 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.159 -2.993 -8.491 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.752 -3.904 -6.432 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.473 -5.102 -6.467 1.00 0.00 H new ATOM 162 N GLY A 13 4.379 -1.144 -8.624 1.00 0.00 N ATOM 163 CA GLY A 13 3.839 -0.239 -9.621 1.00 0.00 C ATOM 164 C GLY A 13 2.324 -0.176 -9.588 1.00 0.00 C ATOM 165 O GLY A 13 1.671 -0.249 -10.628 1.00 0.00 O ATOM 0 H GLY A 13 4.580 -0.716 -7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.245 0.760 -9.458 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.165 -0.558 -10.611 1.00 0.00 H new ATOM 169 N GLN A 14 1.766 -0.040 -8.389 1.00 0.00 N ATOM 170 CA GLN A 14 0.319 0.030 -8.225 1.00 0.00 C ATOM 171 C GLN A 14 -0.068 1.163 -7.280 1.00 0.00 C ATOM 172 O GLN A 14 0.343 1.184 -6.120 1.00 0.00 O ATOM 173 CB GLN A 14 -0.221 -1.299 -7.694 1.00 0.00 C ATOM 174 CG GLN A 14 -1.586 -1.182 -7.035 1.00 0.00 C ATOM 175 CD GLN A 14 -2.292 -2.518 -6.914 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.503 -3.214 -7.908 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.662 -2.885 -5.693 1.00 0.00 N ATOM 0 H GLN A 14 2.293 0.024 -7.518 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.122 0.229 -9.202 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.284 -2.011 -8.517 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.487 -1.707 -6.973 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.470 -0.745 -6.043 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.207 -0.498 -7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.467 -2.278 -4.897 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.141 -3.774 -5.551 1.00 0.00 H new ATOM 186 N ASP A 15 -0.859 2.103 -7.785 1.00 0.00 N ATOM 187 CA ASP A 15 -1.301 3.240 -6.985 1.00 0.00 C ATOM 188 C ASP A 15 -2.122 2.775 -5.787 1.00 0.00 C ATOM 189 O ASP A 15 -3.168 2.145 -5.944 1.00 0.00 O ATOM 190 CB ASP A 15 -2.126 4.202 -7.841 1.00 0.00 C ATOM 191 CG ASP A 15 -3.454 3.607 -8.266 1.00 0.00 C ATOM 192 OD1 ASP A 15 -3.445 2.544 -8.920 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.503 4.205 -7.944 1.00 0.00 O ATOM 0 H ASP A 15 -1.207 2.101 -8.744 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.416 3.760 -6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.305 5.120 -7.281 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.554 4.476 -8.727 1.00 0.00 H new ATOM 198 N VAL A 16 -1.640 3.088 -4.588 1.00 0.00 N ATOM 199 CA VAL A 16 -2.329 2.702 -3.362 1.00 0.00 C ATOM 200 C VAL A 16 -2.416 3.872 -2.389 1.00 0.00 C ATOM 201 O VAL A 16 -2.002 4.988 -2.705 1.00 0.00 O ATOM 202 CB VAL A 16 -1.621 1.523 -2.668 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.497 0.341 -3.617 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.254 1.950 -2.155 1.00 0.00 C ATOM 0 H VAL A 16 -0.775 3.608 -4.440 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.335 2.395 -3.647 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.223 1.212 -1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.994 -0.482 -3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.490 0.021 -3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.917 0.636 -4.492 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.232 1.105 -1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.359 2.288 -2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.372 2.763 -1.439 1.00 0.00 H new ATOM 214 N LEU A 17 -2.957 3.610 -1.205 1.00 0.00 N ATOM 215 CA LEU A 17 -3.099 4.642 -0.183 1.00 0.00 C ATOM 216 C LEU A 17 -2.543 4.164 1.155 1.00 0.00 C ATOM 217 O LEU A 17 -3.114 3.282 1.796 1.00 0.00 O ATOM 218 CB LEU A 17 -4.569 5.034 -0.027 1.00 0.00 C ATOM 219 CG LEU A 17 -5.301 5.420 -1.313 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.784 5.619 -1.043 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.693 6.678 -1.915 1.00 0.00 C ATOM 0 H LEU A 17 -3.305 2.692 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.529 5.515 -0.501 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.100 4.200 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.629 5.872 0.667 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.189 4.607 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.289 5.893 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.211 4.693 -0.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.917 6.413 -0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.226 6.938 -2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.774 7.498 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.643 6.500 -2.146 1.00 0.00 H new ATOM 233 N ALA A 18 -1.427 4.753 1.570 1.00 0.00 N ATOM 234 CA ALA A 18 -0.796 4.390 2.834 1.00 0.00 C ATOM 235 C ALA A 18 -1.363 5.213 3.986 1.00 0.00 C ATOM 236 O ALA A 18 -1.262 6.440 3.993 1.00 0.00 O ATOM 237 CB ALA A 18 0.711 4.573 2.743 1.00 0.00 C ATOM 0 H ALA A 18 -0.941 5.483 1.050 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.012 3.340 3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.169 4.298 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.108 3.937 1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.938 5.615 2.519 1.00 0.00 H new ATOM 343 N LEU A 25 -5.600 8.272 5.174 1.00 0.00 N ATOM 344 CA LEU A 25 -4.981 7.607 4.033 1.00 0.00 C ATOM 345 C LEU A 25 -4.138 8.587 3.223 1.00 0.00 C ATOM 346 O LEU A 25 -4.582 9.693 2.912 1.00 0.00 O ATOM 347 CB LEU A 25 -6.052 6.978 3.140 1.00 0.00 C ATOM 348 CG LEU A 25 -6.847 5.826 3.756 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.030 5.461 2.872 1.00 0.00 C ATOM 350 CD2 LEU A 25 -5.949 4.616 3.974 1.00 0.00 C ATOM 0 HA LEU A 25 -4.327 6.822 4.413 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.753 7.758 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.572 6.616 2.231 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.229 6.150 4.724 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.584 4.639 3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.685 6.326 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.670 5.156 1.890 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.531 3.805 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.538 4.291 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.135 4.884 4.647 1.00 0.00 H new ATOM 362 N TYR A 26 -2.923 8.174 2.883 1.00 0.00 N ATOM 363 CA TYR A 26 -2.018 9.015 2.109 1.00 0.00 C ATOM 364 C TYR A 26 -1.709 8.382 0.755 1.00 0.00 C ATOM 365 O TYR A 26 -1.634 7.158 0.632 1.00 0.00 O ATOM 366 CB TYR A 26 -0.720 9.251 2.882 1.00 0.00 C ATOM 367 CG TYR A 26 -0.877 10.190 4.057 1.00 0.00 C ATOM 368 CD1 TYR A 26 -1.887 10.003 4.991 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.013 11.265 4.232 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.035 10.859 6.065 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.152 12.125 5.304 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.165 11.918 6.217 1.00 0.00 C ATOM 373 OH TYR A 26 -1.307 12.773 7.287 1.00 0.00 O ATOM 0 H TYR A 26 -2.541 7.261 3.131 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.510 9.972 1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.341 8.294 3.241 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.030 9.656 2.202 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.569 9.174 4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.780 11.430 3.518 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.827 10.700 6.781 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.529 12.955 5.427 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.614 13.464 7.248 1.00 0.00 H new ATOM 383 N LEU A 27 -1.530 9.223 -0.257 1.00 0.00 N ATOM 384 CA LEU A 27 -1.228 8.748 -1.603 1.00 0.00 C ATOM 385 C LEU A 27 0.174 8.152 -1.668 1.00 0.00 C ATOM 386 O LEU A 27 1.168 8.858 -1.502 1.00 0.00 O ATOM 387 CB LEU A 27 -1.356 9.892 -2.610 1.00 0.00 C ATOM 388 CG LEU A 27 -1.775 9.496 -4.026 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.177 10.725 -4.827 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.650 8.747 -4.725 1.00 0.00 C ATOM 0 H LEU A 27 -1.589 10.238 -0.171 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.946 7.968 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.081 10.609 -2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.398 10.408 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.638 8.834 -3.957 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.472 10.424 -5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.014 11.221 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.333 11.412 -4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.966 8.473 -5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.232 9.386 -4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.409 7.845 -4.162 1.00 0.00 H new ATOM 402 N GLY A 28 0.247 6.847 -1.912 1.00 0.00 N ATOM 403 CA GLY A 28 1.532 6.179 -1.998 1.00 0.00 C ATOM 404 C GLY A 28 1.609 5.215 -3.165 1.00 0.00 C ATOM 405 O GLY A 28 0.585 4.728 -3.647 1.00 0.00 O ATOM 0 H GLY A 28 -0.561 6.241 -2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.320 6.926 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.719 5.637 -1.071 1.00 0.00 H new ATOM 409 N THR A 29 2.825 4.938 -3.623 1.00 0.00 N ATOM 410 CA THR A 29 3.031 4.028 -4.743 1.00 0.00 C ATOM 411 C THR A 29 3.806 2.788 -4.310 1.00 0.00 C ATOM 412 O THR A 29 4.813 2.888 -3.609 1.00 0.00 O ATOM 413 CB THR A 29 3.789 4.716 -5.894 1.00 0.00 C ATOM 414 OG1 THR A 29 2.916 5.614 -6.588 1.00 0.00 O ATOM 415 CG2 THR A 29 4.345 3.688 -6.867 1.00 0.00 C ATOM 0 H THR A 29 3.683 5.331 -3.236 1.00 0.00 H new ATOM 0 HA THR A 29 2.043 3.731 -5.094 1.00 0.00 H new ATOM 0 HB THR A 29 4.621 5.276 -5.468 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.406 6.049 -7.317 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.876 4.198 -7.671 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.032 3.024 -6.342 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.526 3.104 -7.287 1.00 0.00 H new ATOM 423 N ILE A 30 3.329 1.622 -4.731 1.00 0.00 N ATOM 424 CA ILE A 30 3.979 0.363 -4.386 1.00 0.00 C ATOM 425 C ILE A 30 5.373 0.279 -4.998 1.00 0.00 C ATOM 426 O ILE A 30 5.523 0.083 -6.205 1.00 0.00 O ATOM 427 CB ILE A 30 3.149 -0.846 -4.858 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.764 -0.826 -4.209 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.873 -2.144 -4.534 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.787 -1.126 -2.727 1.00 0.00 C ATOM 0 H ILE A 30 2.496 1.522 -5.311 1.00 0.00 H new ATOM 0 HA ILE A 30 4.060 0.336 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 30 3.024 -0.782 -5.939 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.312 0.153 -4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.127 -1.555 -4.709 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.274 -2.989 -4.873 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.839 -2.158 -5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.025 -2.217 -3.457 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.771 -1.095 -2.334 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.209 -2.117 -2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.397 -0.382 -2.215 1.00 0.00 H new ATOM 442 N LYS A 31 6.392 0.425 -4.158 1.00 0.00 N ATOM 443 CA LYS A 31 7.775 0.362 -4.614 1.00 0.00 C ATOM 444 C LYS A 31 8.348 -1.038 -4.424 1.00 0.00 C ATOM 445 O LYS A 31 9.047 -1.558 -5.294 1.00 0.00 O ATOM 446 CB LYS A 31 8.630 1.382 -3.857 1.00 0.00 C ATOM 447 CG LYS A 31 7.963 2.737 -3.700 1.00 0.00 C ATOM 448 CD LYS A 31 7.647 3.363 -5.048 1.00 0.00 C ATOM 449 CE LYS A 31 8.801 4.218 -5.549 1.00 0.00 C ATOM 450 NZ LYS A 31 9.917 3.387 -6.080 1.00 0.00 N ATOM 0 H LYS A 31 6.286 0.588 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 31 7.792 0.600 -5.677 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.865 0.985 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.577 1.511 -4.382 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.044 2.626 -3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.616 3.401 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.432 2.578 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.749 3.975 -4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.444 4.888 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.169 4.844 -4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.392 3.896 -6.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.600 3.197 -5.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.539 2.487 -6.439 1.00 0.00 H new ATOM 464 N LYS A 32 8.046 -1.646 -3.281 1.00 0.00 N ATOM 465 CA LYS A 32 8.528 -2.988 -2.977 1.00 0.00 C ATOM 466 C LYS A 32 7.467 -3.790 -2.230 1.00 0.00 C ATOM 467 O LYS A 32 6.663 -3.232 -1.483 1.00 0.00 O ATOM 468 CB LYS A 32 9.809 -2.915 -2.143 1.00 0.00 C ATOM 469 CG LYS A 32 10.499 -4.257 -1.969 1.00 0.00 C ATOM 470 CD LYS A 32 11.572 -4.197 -0.894 1.00 0.00 C ATOM 471 CE LYS A 32 10.963 -4.103 0.496 1.00 0.00 C ATOM 472 NZ LYS A 32 11.977 -4.337 1.562 1.00 0.00 N ATOM 0 H LYS A 32 7.469 -1.230 -2.550 1.00 0.00 H new ATOM 0 HA LYS A 32 8.744 -3.492 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.501 -2.219 -2.616 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.570 -2.509 -1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.761 -5.015 -1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.947 -4.562 -2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.202 -5.084 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.216 -3.335 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.515 -3.118 0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.160 -4.834 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.604 -5.020 2.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.847 -4.715 1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.189 -3.439 2.043 1.00 0.00 H new ATOM 486 N VAL A 33 7.472 -5.104 -2.436 1.00 0.00 N ATOM 487 CA VAL A 33 6.512 -5.984 -1.780 1.00 0.00 C ATOM 488 C VAL A 33 7.209 -7.181 -1.144 1.00 0.00 C ATOM 489 O VAL A 33 7.732 -8.050 -1.842 1.00 0.00 O ATOM 490 CB VAL A 33 5.447 -6.490 -2.770 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.101 -6.985 -4.051 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.606 -7.586 -2.134 1.00 0.00 C ATOM 0 H VAL A 33 8.130 -5.582 -3.052 1.00 0.00 H new ATOM 0 HA VAL A 33 6.024 -5.396 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 33 4.788 -5.659 -3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.333 -7.339 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.656 -6.169 -4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.784 -7.802 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.859 -7.932 -2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.249 -8.419 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.107 -7.194 -1.248 1.00 0.00 H new ATOM 502 N ASP A 34 7.212 -7.220 0.184 1.00 0.00 N ATOM 503 CA ASP A 34 7.844 -8.312 0.915 1.00 0.00 C ATOM 504 C ASP A 34 6.795 -9.258 1.492 1.00 0.00 C ATOM 505 O ASP A 34 5.773 -8.820 2.020 1.00 0.00 O ATOM 506 CB ASP A 34 8.724 -7.761 2.038 1.00 0.00 C ATOM 507 CG ASP A 34 10.151 -7.514 1.587 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.548 -8.072 0.543 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.869 -6.762 2.278 1.00 0.00 O ATOM 0 H ASP A 34 6.784 -6.508 0.776 1.00 0.00 H new ATOM 0 HA ASP A 34 8.467 -8.871 0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.296 -6.829 2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.726 -8.463 2.872 1.00 0.00 H new ATOM 514 N SER A 35 7.056 -10.557 1.386 1.00 0.00 N ATOM 515 CA SER A 35 6.132 -11.566 1.893 1.00 0.00 C ATOM 516 C SER A 35 6.518 -11.995 3.305 1.00 0.00 C ATOM 517 O SER A 35 5.657 -12.310 4.127 1.00 0.00 O ATOM 518 CB SER A 35 6.113 -12.782 0.966 1.00 0.00 C ATOM 519 OG SER A 35 7.216 -13.635 1.220 1.00 0.00 O ATOM 0 H SER A 35 7.899 -10.936 0.954 1.00 0.00 H new ATOM 0 HA SER A 35 5.135 -11.127 1.925 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.183 -13.334 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.136 -12.452 -0.073 1.00 0.00 H new ATOM 0 HG SER A 35 7.180 -14.406 0.616 1.00 0.00 H new ATOM 525 N ALA A 36 7.818 -12.004 3.580 1.00 0.00 N ATOM 526 CA ALA A 36 8.319 -12.392 4.893 1.00 0.00 C ATOM 527 C ALA A 36 7.639 -11.590 5.998 1.00 0.00 C ATOM 528 O ALA A 36 6.986 -12.155 6.876 1.00 0.00 O ATOM 529 CB ALA A 36 9.828 -12.209 4.957 1.00 0.00 C ATOM 0 H ALA A 36 8.544 -11.747 2.911 1.00 0.00 H new ATOM 0 HA ALA A 36 8.085 -13.445 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.189 -12.502 5.943 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.302 -12.830 4.197 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.076 -11.163 4.777 1.00 0.00 H new ATOM 535 N ARG A 37 7.798 -10.272 5.950 1.00 0.00 N ATOM 536 CA ARG A 37 7.202 -9.393 6.949 1.00 0.00 C ATOM 537 C ARG A 37 5.827 -8.910 6.496 1.00 0.00 C ATOM 538 O ARG A 37 5.208 -8.071 7.150 1.00 0.00 O ATOM 539 CB ARG A 37 8.114 -8.194 7.214 1.00 0.00 C ATOM 540 CG ARG A 37 9.272 -8.505 8.149 1.00 0.00 C ATOM 541 CD ARG A 37 8.825 -8.526 9.602 1.00 0.00 C ATOM 542 NE ARG A 37 9.954 -8.431 10.523 1.00 0.00 N ATOM 543 CZ ARG A 37 9.820 -8.300 11.839 1.00 0.00 C ATOM 544 NH1 ARG A 37 8.613 -8.249 12.384 1.00 0.00 N ATOM 545 NH2 ARG A 37 10.896 -8.220 12.611 1.00 0.00 N ATOM 0 H ARG A 37 8.335 -9.789 5.230 1.00 0.00 H new ATOM 0 HA ARG A 37 7.083 -9.961 7.872 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.511 -7.833 6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.521 -7.384 7.640 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.704 -9.471 7.886 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.056 -7.759 8.019 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.139 -7.698 9.782 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.273 -9.445 9.798 1.00 0.00 H new ATOM 0 HE ARG A 37 10.897 -8.467 10.135 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.784 -8.310 11.793 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.513 -8.148 13.394 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.826 -8.259 12.195 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.793 -8.119 13.621 1.00 0.00 H new ATOM 559 N GLU A 38 5.357 -9.445 5.374 1.00 0.00 N ATOM 560 CA GLU A 38 4.057 -9.067 4.834 1.00 0.00 C ATOM 561 C GLU A 38 3.917 -7.549 4.765 1.00 0.00 C ATOM 562 O GLU A 38 2.904 -6.987 5.183 1.00 0.00 O ATOM 563 CB GLU A 38 2.933 -9.655 5.691 1.00 0.00 C ATOM 564 CG GLU A 38 2.792 -11.162 5.558 1.00 0.00 C ATOM 565 CD GLU A 38 2.203 -11.804 6.799 1.00 0.00 C ATOM 566 OE1 GLU A 38 2.623 -11.431 7.915 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.324 -12.678 6.655 1.00 0.00 O ATOM 0 H GLU A 38 5.857 -10.141 4.821 1.00 0.00 H new ATOM 0 HA GLU A 38 3.982 -9.468 3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.116 -9.406 6.736 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.990 -9.184 5.412 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.159 -11.390 4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.770 -11.598 5.357 1.00 0.00 H new ATOM 574 N VAL A 39 4.942 -6.889 4.234 1.00 0.00 N ATOM 575 CA VAL A 39 4.935 -5.437 4.109 1.00 0.00 C ATOM 576 C VAL A 39 5.139 -5.009 2.660 1.00 0.00 C ATOM 577 O VAL A 39 5.306 -5.846 1.773 1.00 0.00 O ATOM 578 CB VAL A 39 6.028 -4.793 4.982 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.168 -5.539 6.300 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.354 -4.759 4.236 1.00 0.00 C ATOM 0 H VAL A 39 5.788 -7.338 3.883 1.00 0.00 H new ATOM 0 HA VAL A 39 3.959 -5.095 4.452 1.00 0.00 H new ATOM 0 HB VAL A 39 5.734 -3.767 5.203 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.945 -5.069 6.903 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.221 -5.507 6.839 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.438 -6.577 6.104 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.115 -4.301 4.868 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.656 -5.776 3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.242 -4.176 3.322 1.00 0.00 H new ATOM 590 N CYS A 40 5.124 -3.701 2.428 1.00 0.00 N ATOM 591 CA CYS A 40 5.307 -3.161 1.086 1.00 0.00 C ATOM 592 C CYS A 40 5.894 -1.754 1.141 1.00 0.00 C ATOM 593 O CYS A 40 5.286 -0.837 1.695 1.00 0.00 O ATOM 594 CB CYS A 40 3.975 -3.141 0.335 1.00 0.00 C ATOM 595 SG CYS A 40 3.281 -4.781 0.019 1.00 0.00 S ATOM 0 H CYS A 40 4.987 -2.995 3.152 1.00 0.00 H new ATOM 0 HA CYS A 40 6.006 -3.807 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.255 -2.558 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.114 -2.628 -0.616 1.00 0.00 H new ATOM 0 HG CYS A 40 3.089 -5.396 1.148 1.00 0.00 H new ATOM 601 N LEU A 41 7.080 -1.591 0.566 1.00 0.00 N ATOM 602 CA LEU A 41 7.752 -0.296 0.551 1.00 0.00 C ATOM 603 C LEU A 41 7.037 0.677 -0.381 1.00 0.00 C ATOM 604 O LEU A 41 7.007 0.481 -1.596 1.00 0.00 O ATOM 605 CB LEU A 41 9.209 -0.460 0.115 1.00 0.00 C ATOM 606 CG LEU A 41 10.152 0.686 0.483 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.780 0.444 1.847 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.229 0.852 -0.580 1.00 0.00 C ATOM 0 H LEU A 41 7.597 -2.339 0.104 1.00 0.00 H new ATOM 0 HA LEU A 41 7.726 0.111 1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.598 -1.379 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.231 -0.589 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 41 9.572 1.607 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.448 1.270 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.996 0.375 2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.347 -0.487 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.891 1.672 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.806 -0.069 -0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.762 1.072 -1.540 1.00 0.00 H new ATOM 620 N VAL A 42 6.463 1.728 0.196 1.00 0.00 N ATOM 621 CA VAL A 42 5.751 2.734 -0.583 1.00 0.00 C ATOM 622 C VAL A 42 6.419 4.099 -0.460 1.00 0.00 C ATOM 623 O VAL A 42 6.955 4.445 0.593 1.00 0.00 O ATOM 624 CB VAL A 42 4.282 2.852 -0.138 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.546 3.875 -0.991 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.595 1.497 -0.204 1.00 0.00 C ATOM 0 H VAL A 42 6.477 1.905 1.200 1.00 0.00 H new ATOM 0 HA VAL A 42 5.783 2.410 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 42 4.260 3.194 0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.509 3.945 -0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.026 4.848 -0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.575 3.566 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.557 1.599 0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.626 1.123 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.109 0.796 0.454 1.00 0.00 H new ATOM 636 N GLN A 43 6.383 4.870 -1.542 1.00 0.00 N ATOM 637 CA GLN A 43 6.986 6.198 -1.554 1.00 0.00 C ATOM 638 C GLN A 43 5.915 7.282 -1.500 1.00 0.00 C ATOM 639 O GLN A 43 4.837 7.134 -2.076 1.00 0.00 O ATOM 640 CB GLN A 43 7.848 6.378 -2.805 1.00 0.00 C ATOM 641 CG GLN A 43 8.099 7.833 -3.166 1.00 0.00 C ATOM 642 CD GLN A 43 8.847 7.988 -4.475 1.00 0.00 C ATOM 643 OE1 GLN A 43 8.470 7.406 -5.493 1.00 0.00 O ATOM 644 NE2 GLN A 43 9.916 8.777 -4.457 1.00 0.00 N ATOM 0 H GLN A 43 5.943 4.598 -2.421 1.00 0.00 H new ATOM 0 HA GLN A 43 7.617 6.292 -0.670 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.805 5.880 -2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.362 5.882 -3.645 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.145 8.357 -3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.669 8.309 -2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.193 9.240 -3.592 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.459 8.919 -5.309 1.00 0.00 H new ATOM 653 N PHE A 44 6.218 8.372 -0.804 1.00 0.00 N ATOM 654 CA PHE A 44 5.281 9.482 -0.673 1.00 0.00 C ATOM 655 C PHE A 44 5.708 10.660 -1.545 1.00 0.00 C ATOM 656 O PHE A 44 6.861 10.749 -1.963 1.00 0.00 O ATOM 657 CB PHE A 44 5.182 9.924 0.788 1.00 0.00 C ATOM 658 CG PHE A 44 4.880 8.798 1.736 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.895 7.870 1.439 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.583 8.667 2.923 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.616 6.834 2.310 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.308 7.632 3.797 1.00 0.00 C ATOM 663 CZ PHE A 44 4.324 6.714 3.489 1.00 0.00 C ATOM 0 H PHE A 44 7.106 8.511 -0.321 1.00 0.00 H new ATOM 0 HA PHE A 44 4.302 9.140 -1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.121 10.394 1.082 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.404 10.683 0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.339 7.957 0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.355 9.382 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.844 6.118 2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.862 7.542 4.720 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.108 5.903 4.169 1.00 0.00 H new ATOM 673 N GLU A 45 4.767 11.560 -1.814 1.00 0.00 N ATOM 674 CA GLU A 45 5.045 12.732 -2.636 1.00 0.00 C ATOM 675 C GLU A 45 6.249 13.501 -2.099 1.00 0.00 C ATOM 676 O GLU A 45 6.920 14.220 -2.839 1.00 0.00 O ATOM 677 CB GLU A 45 3.822 13.649 -2.688 1.00 0.00 C ATOM 678 CG GLU A 45 2.562 12.956 -3.181 1.00 0.00 C ATOM 679 CD GLU A 45 1.511 13.935 -3.667 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.892 14.982 -4.230 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.308 13.653 -3.484 1.00 0.00 O ATOM 0 H GLU A 45 3.807 11.500 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 45 5.275 12.389 -3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.639 14.053 -1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.040 14.495 -3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.820 12.274 -3.991 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.145 12.351 -2.375 1.00 0.00 H new ATOM 688 N ASP A 46 6.515 13.344 -0.807 1.00 0.00 N ATOM 689 CA ASP A 46 7.637 14.022 -0.169 1.00 0.00 C ATOM 690 C ASP A 46 8.891 13.155 -0.211 1.00 0.00 C ATOM 691 O ASP A 46 9.603 13.027 0.786 1.00 0.00 O ATOM 692 CB ASP A 46 7.292 14.373 1.279 1.00 0.00 C ATOM 693 CG ASP A 46 6.573 15.702 1.398 1.00 0.00 C ATOM 694 OD1 ASP A 46 5.375 15.762 1.050 1.00 0.00 O ATOM 695 OD2 ASP A 46 7.208 16.684 1.837 1.00 0.00 O ATOM 0 H ASP A 46 5.969 12.753 -0.181 1.00 0.00 H new ATOM 0 HA ASP A 46 7.835 14.942 -0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.667 13.586 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.207 14.404 1.870 1.00 0.00 H new ATOM 700 N ASP A 47 9.155 12.561 -1.369 1.00 0.00 N ATOM 701 CA ASP A 47 10.323 11.705 -1.541 1.00 0.00 C ATOM 702 C ASP A 47 10.565 10.859 -0.294 1.00 0.00 C ATOM 703 O ASP A 47 11.694 10.451 -0.019 1.00 0.00 O ATOM 704 CB ASP A 47 11.560 12.550 -1.847 1.00 0.00 C ATOM 705 CG ASP A 47 11.649 12.938 -3.310 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.857 12.037 -4.151 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.511 14.141 -3.615 1.00 0.00 O ATOM 0 H ASP A 47 8.576 12.656 -2.203 1.00 0.00 H new ATOM 0 HA ASP A 47 10.133 11.036 -2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.540 13.452 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.455 11.994 -1.567 1.00 0.00 H new ATOM 712 N SER A 48 9.499 10.601 0.456 1.00 0.00 N ATOM 713 CA SER A 48 9.597 9.809 1.676 1.00 0.00 C ATOM 714 C SER A 48 9.270 8.344 1.400 1.00 0.00 C ATOM 715 O SER A 48 8.103 7.968 1.292 1.00 0.00 O ATOM 716 CB SER A 48 8.652 10.361 2.745 1.00 0.00 C ATOM 717 OG SER A 48 9.177 11.540 3.329 1.00 0.00 O ATOM 0 H SER A 48 8.558 10.929 0.240 1.00 0.00 H new ATOM 0 HA SER A 48 10.623 9.873 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.680 10.573 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.492 9.609 3.517 1.00 0.00 H new ATOM 0 HG SER A 48 9.393 12.186 2.624 1.00 0.00 H new ATOM 723 N GLN A 49 10.309 7.524 1.286 1.00 0.00 N ATOM 724 CA GLN A 49 10.133 6.101 1.022 1.00 0.00 C ATOM 725 C GLN A 49 10.380 5.278 2.282 1.00 0.00 C ATOM 726 O GLN A 49 11.482 5.280 2.831 1.00 0.00 O ATOM 727 CB GLN A 49 11.079 5.646 -0.091 1.00 0.00 C ATOM 728 CG GLN A 49 11.308 6.700 -1.163 1.00 0.00 C ATOM 729 CD GLN A 49 12.473 6.363 -2.073 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.055 5.282 -1.981 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.820 7.290 -2.958 1.00 0.00 N ATOM 0 H GLN A 49 11.281 7.820 1.372 1.00 0.00 H new ATOM 0 HA GLN A 49 9.103 5.942 0.702 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.038 5.372 0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.673 4.748 -0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.403 6.807 -1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.491 7.663 -0.687 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.310 8.172 -2.999 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.597 7.120 -3.597 1.00 0.00 H new ATOM 740 N PHE A 50 9.347 4.577 2.736 1.00 0.00 N ATOM 741 CA PHE A 50 9.451 3.750 3.934 1.00 0.00 C ATOM 742 C PHE A 50 8.743 2.413 3.734 1.00 0.00 C ATOM 743 O PHE A 50 8.119 2.176 2.699 1.00 0.00 O ATOM 744 CB PHE A 50 8.853 4.482 5.137 1.00 0.00 C ATOM 745 CG PHE A 50 9.447 4.059 6.451 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.786 4.289 6.726 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.668 3.433 7.410 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.335 3.900 7.934 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.211 3.043 8.619 1.00 0.00 C ATOM 750 CZ PHE A 50 10.546 3.278 8.882 1.00 0.00 C ATOM 0 H PHE A 50 8.428 4.564 2.293 1.00 0.00 H new ATOM 0 HA PHE A 50 10.507 3.557 4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 50 8.999 5.555 5.009 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.777 4.308 5.161 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.407 4.777 5.989 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.623 3.247 7.210 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.380 4.082 8.136 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.592 2.555 9.357 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.973 2.976 9.827 1.00 0.00 H new ATOM 760 N LEU A 51 8.846 1.542 4.732 1.00 0.00 N ATOM 761 CA LEU A 51 8.217 0.228 4.668 1.00 0.00 C ATOM 762 C LEU A 51 6.816 0.264 5.271 1.00 0.00 C ATOM 763 O LEU A 51 6.654 0.422 6.481 1.00 0.00 O ATOM 764 CB LEU A 51 9.074 -0.806 5.402 1.00 0.00 C ATOM 765 CG LEU A 51 10.269 -1.360 4.626 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.291 -1.962 5.578 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.811 -2.395 3.609 1.00 0.00 C ATOM 0 H LEU A 51 9.359 1.722 5.595 1.00 0.00 H new ATOM 0 HA LEU A 51 8.134 -0.056 3.619 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.442 -0.355 6.323 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.434 -1.641 5.689 1.00 0.00 H new ATOM 0 HG LEU A 51 10.742 -0.537 4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.134 -2.351 5.008 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.642 -1.194 6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.830 -2.772 6.142 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.675 -2.778 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.313 -3.216 4.125 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.117 -1.933 2.907 1.00 0.00 H new ATOM 779 N VAL A 52 5.807 0.115 4.419 1.00 0.00 N ATOM 780 CA VAL A 52 4.420 0.127 4.867 1.00 0.00 C ATOM 781 C VAL A 52 3.820 -1.274 4.838 1.00 0.00 C ATOM 782 O VAL A 52 3.756 -1.912 3.786 1.00 0.00 O ATOM 783 CB VAL A 52 3.557 1.061 3.998 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.224 1.340 4.675 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.300 2.357 3.710 1.00 0.00 C ATOM 0 H VAL A 52 5.924 -0.015 3.414 1.00 0.00 H new ATOM 0 HA VAL A 52 4.423 0.497 5.892 1.00 0.00 H new ATOM 0 HB VAL A 52 3.358 0.564 3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.628 2.002 4.046 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.689 0.402 4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.399 1.816 5.640 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.676 3.005 3.095 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.531 2.860 4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.226 2.135 3.180 1.00 0.00 H new ATOM 795 N LEU A 53 3.380 -1.748 5.999 1.00 0.00 N ATOM 796 CA LEU A 53 2.784 -3.075 6.107 1.00 0.00 C ATOM 797 C LEU A 53 1.691 -3.268 5.061 1.00 0.00 C ATOM 798 O LEU A 53 1.327 -2.331 4.350 1.00 0.00 O ATOM 799 CB LEU A 53 2.208 -3.284 7.508 1.00 0.00 C ATOM 800 CG LEU A 53 3.200 -3.171 8.666 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.463 -3.031 9.989 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.126 -4.379 8.694 1.00 0.00 C ATOM 0 H LEU A 53 3.425 -1.233 6.878 1.00 0.00 H new ATOM 0 HA LEU A 53 3.566 -3.813 5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.413 -2.555 7.665 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.747 -4.271 7.546 1.00 0.00 H new ATOM 0 HG LEU A 53 3.805 -2.277 8.515 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.185 -2.952 10.801 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.842 -2.135 9.967 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.832 -3.905 10.148 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.825 -4.282 9.524 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.536 -5.287 8.821 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.680 -4.434 7.757 1.00 0.00 H new ATOM 814 N TRP A 54 1.171 -4.486 4.974 1.00 0.00 N ATOM 815 CA TRP A 54 0.117 -4.801 4.017 1.00 0.00 C ATOM 816 C TRP A 54 -1.222 -4.233 4.474 1.00 0.00 C ATOM 817 O TRP A 54 -1.967 -3.657 3.681 1.00 0.00 O ATOM 818 CB TRP A 54 0.006 -6.315 3.829 1.00 0.00 C ATOM 819 CG TRP A 54 1.104 -6.892 2.988 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.240 -6.256 2.575 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.168 -8.219 2.455 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.007 -7.109 1.818 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.371 -8.319 1.730 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.327 -9.333 2.521 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.751 -9.489 1.077 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.705 -10.493 1.872 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.909 -10.564 1.158 1.00 0.00 C ATOM 0 H TRP A 54 1.462 -5.272 5.555 1.00 0.00 H new ATOM 0 HA TRP A 54 0.378 -4.342 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.016 -6.797 4.807 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.954 -6.547 3.369 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.498 -5.234 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.904 -6.878 1.391 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.602 -9.288 3.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.678 -9.546 0.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.062 -11.359 1.916 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.177 -11.485 0.662 1.00 0.00 H new ATOM 838 N LYS A 55 -1.523 -4.399 5.758 1.00 0.00 N ATOM 839 CA LYS A 55 -2.772 -3.902 6.322 1.00 0.00 C ATOM 840 C LYS A 55 -2.781 -2.377 6.363 1.00 0.00 C ATOM 841 O LYS A 55 -3.796 -1.745 6.072 1.00 0.00 O ATOM 842 CB LYS A 55 -2.977 -4.462 7.731 1.00 0.00 C ATOM 843 CG LYS A 55 -1.781 -4.264 8.645 1.00 0.00 C ATOM 844 CD LYS A 55 -2.148 -4.492 10.102 1.00 0.00 C ATOM 845 CE LYS A 55 -1.101 -3.907 11.038 1.00 0.00 C ATOM 846 NZ LYS A 55 -1.645 -3.683 12.406 1.00 0.00 N ATOM 0 H LYS A 55 -0.918 -4.874 6.428 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.589 -4.236 5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.849 -3.985 8.179 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.197 -5.527 7.661 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.985 -4.951 8.358 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.391 -3.254 8.521 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.117 -4.039 10.310 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.249 -5.561 10.290 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.246 -4.580 11.093 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.738 -2.963 10.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.902 -3.284 13.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.445 -3.021 12.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.968 -4.588 12.803 1.00 0.00 H new ATOM 860 N ASP A 56 -1.644 -1.793 6.725 1.00 0.00 N ATOM 861 CA ASP A 56 -1.521 -0.342 6.802 1.00 0.00 C ATOM 862 C ASP A 56 -1.834 0.302 5.455 1.00 0.00 C ATOM 863 O ASP A 56 -2.130 1.495 5.380 1.00 0.00 O ATOM 864 CB ASP A 56 -0.113 0.049 7.253 1.00 0.00 C ATOM 865 CG ASP A 56 0.182 -0.388 8.675 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.420 -1.386 9.126 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.014 0.267 9.336 1.00 0.00 O ATOM 0 H ASP A 56 -0.795 -2.302 6.970 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.242 0.021 7.534 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.618 -0.398 6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 56 0.003 1.130 7.177 1.00 0.00 H new ATOM 872 N ILE A 57 -1.765 -0.495 4.394 1.00 0.00 N ATOM 873 CA ILE A 57 -2.040 -0.002 3.050 1.00 0.00 C ATOM 874 C ILE A 57 -3.519 -0.144 2.705 1.00 0.00 C ATOM 875 O ILE A 57 -4.204 -1.030 3.216 1.00 0.00 O ATOM 876 CB ILE A 57 -1.205 -0.750 1.994 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.283 -0.444 2.180 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.658 -0.368 0.593 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.191 -1.576 1.751 1.00 0.00 C ATOM 0 H ILE A 57 -1.521 -1.484 4.439 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.765 1.053 3.038 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.356 -1.822 2.124 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.536 0.450 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.470 -0.216 3.229 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.058 -0.905 -0.142 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.708 -0.630 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.532 0.705 0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.230 -1.289 1.911 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.966 -2.466 2.339 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.032 -1.789 0.694 1.00 0.00 H new ATOM 891 N SER A 58 -4.005 0.733 1.833 1.00 0.00 N ATOM 892 CA SER A 58 -5.403 0.707 1.420 1.00 0.00 C ATOM 893 C SER A 58 -5.522 0.744 -0.100 1.00 0.00 C ATOM 894 O SER A 58 -4.750 1.409 -0.793 1.00 0.00 O ATOM 895 CB SER A 58 -6.159 1.889 2.031 1.00 0.00 C ATOM 896 OG SER A 58 -7.533 1.584 2.199 1.00 0.00 O ATOM 0 H SER A 58 -3.451 1.471 1.399 1.00 0.00 H new ATOM 0 HA SER A 58 -5.845 -0.223 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.720 2.146 2.995 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.053 2.763 1.389 1.00 0.00 H new ATOM 0 HG SER A 58 -7.626 0.810 2.793 1.00 0.00 H new ATOM 902 N PRO A 59 -6.511 0.013 -0.634 1.00 0.00 N ATOM 903 CA PRO A 59 -6.756 -0.055 -2.077 1.00 0.00 C ATOM 904 C PRO A 59 -7.293 1.258 -2.637 1.00 0.00 C ATOM 905 O PRO A 59 -8.265 1.811 -2.124 1.00 0.00 O ATOM 906 CB PRO A 59 -7.806 -1.161 -2.208 1.00 0.00 C ATOM 907 CG PRO A 59 -8.505 -1.176 -0.892 1.00 0.00 C ATOM 908 CD PRO A 59 -7.468 -0.804 0.132 1.00 0.00 C ATOM 0 HA PRO A 59 -5.841 -0.249 -2.636 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.500 -0.954 -3.023 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.342 -2.124 -2.421 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.334 -0.469 -0.882 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.924 -2.161 -0.684 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.903 -0.243 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.991 -1.686 0.560 1.00 0.00 H new