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 Set 1.1: A 31 LYS NZ :NH3+ -167:sc= 0.748 (180deg=-0.035) USER MOD Set 1.2: A 43 GLN : amide:sc= 0.502 K(o=1,f=-4.9) USER MOD Set 1.3: A 49 GLN : amide:sc= -0.201 K(o=1,f=-0.93!) USER MOD Single : A 14 GLN : amide:sc= -1.47 K(o=-1.5,f=-0.55) 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 32 LYS NZ :NH3+ -159:sc= -8.46! (180deg=-8.96!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0133 USER MOD Single : A 40 CYS SG : rot 60:sc= -3.81! USER MOD Single : A 48 SER OG : rot 55:sc= 0.277 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 150:sc= -0.925 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.319 -5.210 -4.234 1.00 0.00 N ATOM 105 CA LEU A 10 -0.135 -4.577 -3.665 1.00 0.00 C ATOM 106 C LEU A 10 1.120 -4.976 -4.435 1.00 0.00 C ATOM 107 O LEU A 10 2.165 -5.243 -3.843 1.00 0.00 O ATOM 108 CB LEU A 10 0.015 -4.962 -2.191 1.00 0.00 C ATOM 109 CG LEU A 10 -0.704 -4.061 -1.187 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.210 -4.242 -1.288 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.224 -4.350 0.228 1.00 0.00 C ATOM 0 HA LEU A 10 -0.259 -3.497 -3.742 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.352 -5.980 -2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.077 -4.972 -1.945 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.467 -3.024 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.704 -3.592 -0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.541 -3.984 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.467 -5.280 -1.077 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.746 -3.699 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.430 -5.391 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.848 -4.167 0.293 1.00 0.00 H new ATOM 123 N TRP A 11 1.008 -5.012 -5.758 1.00 0.00 N ATOM 124 CA TRP A 11 2.135 -5.376 -6.611 1.00 0.00 C ATOM 125 C TRP A 11 2.973 -4.151 -6.957 1.00 0.00 C ATOM 126 O TRP A 11 2.481 -3.023 -6.931 1.00 0.00 O ATOM 127 CB TRP A 11 1.636 -6.046 -7.892 1.00 0.00 C ATOM 128 CG TRP A 11 0.823 -5.135 -8.761 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.231 -3.959 -9.323 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.537 -5.324 -9.166 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.207 -3.406 -10.053 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.889 -4.225 -9.973 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.491 -6.317 -8.927 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.153 -4.092 -10.540 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.746 -6.183 -9.490 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.068 -5.078 -10.289 1.00 0.00 C ATOM 0 H TRP A 11 0.149 -4.794 -6.264 1.00 0.00 H new ATOM 0 HA TRP A 11 2.762 -6.079 -6.062 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.492 -6.410 -8.460 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.035 -6.916 -7.628 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.214 -3.527 -9.210 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.255 -2.528 -10.571 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.252 -7.173 -8.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.403 -3.241 -11.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.492 -6.943 -9.311 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.058 -5.003 -10.715 1.00 0.00 H new ATOM 147 N GLU A 12 4.242 -4.380 -7.281 1.00 0.00 N ATOM 148 CA GLU A 12 5.149 -3.292 -7.631 1.00 0.00 C ATOM 149 C GLU A 12 4.604 -2.488 -8.808 1.00 0.00 C ATOM 150 O GLU A 12 4.483 -3.000 -9.921 1.00 0.00 O ATOM 151 CB GLU A 12 6.534 -3.844 -7.974 1.00 0.00 C ATOM 152 CG GLU A 12 7.254 -4.462 -6.787 1.00 0.00 C ATOM 153 CD GLU A 12 8.451 -5.296 -7.200 1.00 0.00 C ATOM 154 OE1 GLU A 12 8.299 -6.148 -8.100 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.540 -5.095 -6.623 1.00 0.00 O ATOM 0 H GLU A 12 4.665 -5.308 -7.308 1.00 0.00 H new ATOM 0 HA GLU A 12 5.233 -2.631 -6.769 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.433 -4.595 -8.758 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.146 -3.039 -8.381 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.583 -3.670 -6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.556 -5.086 -6.229 1.00 0.00 H new ATOM 162 N GLY A 13 4.276 -1.225 -8.553 1.00 0.00 N ATOM 163 CA GLY A 13 3.748 -0.370 -9.600 1.00 0.00 C ATOM 164 C GLY A 13 2.239 -0.234 -9.531 1.00 0.00 C ATOM 165 O GLY A 13 1.570 -0.151 -10.561 1.00 0.00 O ATOM 0 H GLY A 13 4.367 -0.779 -7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.203 0.618 -9.522 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.029 -0.775 -10.572 1.00 0.00 H new ATOM 169 N GLN A 14 1.704 -0.213 -8.315 1.00 0.00 N ATOM 170 CA GLN A 14 0.264 -0.088 -8.117 1.00 0.00 C ATOM 171 C GLN A 14 -0.060 1.092 -7.207 1.00 0.00 C ATOM 172 O GLN A 14 0.422 1.168 -6.077 1.00 0.00 O ATOM 173 CB GLN A 14 -0.303 -1.378 -7.521 1.00 0.00 C ATOM 174 CG GLN A 14 -1.645 -1.191 -6.833 1.00 0.00 C ATOM 175 CD GLN A 14 -2.511 -2.434 -6.894 1.00 0.00 C ATOM 176 OE1 GLN A 14 -3.534 -2.458 -7.580 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.105 -3.475 -6.177 1.00 0.00 N ATOM 0 H GLN A 14 2.245 -0.281 -7.453 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.197 0.089 -9.089 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.410 -2.118 -8.314 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.411 -1.781 -6.803 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.480 -0.919 -5.791 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.175 -0.360 -7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.251 -3.411 -5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.647 -4.339 -6.180 1.00 0.00 H new ATOM 186 N ASP A 15 -0.879 2.011 -7.708 1.00 0.00 N ATOM 187 CA ASP A 15 -1.268 3.187 -6.939 1.00 0.00 C ATOM 188 C ASP A 15 -2.119 2.794 -5.736 1.00 0.00 C ATOM 189 O ASP A 15 -3.259 2.354 -5.886 1.00 0.00 O ATOM 190 CB ASP A 15 -2.038 4.169 -7.825 1.00 0.00 C ATOM 191 CG ASP A 15 -1.429 4.302 -9.207 1.00 0.00 C ATOM 192 OD1 ASP A 15 -0.299 4.823 -9.309 1.00 0.00 O ATOM 193 OD2 ASP A 15 -2.083 3.886 -10.186 1.00 0.00 O ATOM 0 H ASP A 15 -1.286 1.964 -8.642 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.361 3.670 -6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.072 3.837 -7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.059 5.147 -7.345 1.00 0.00 H new ATOM 198 N VAL A 16 -1.557 2.953 -4.542 1.00 0.00 N ATOM 199 CA VAL A 16 -2.263 2.615 -3.313 1.00 0.00 C ATOM 200 C VAL A 16 -2.303 3.802 -2.357 1.00 0.00 C ATOM 201 O VAL A 16 -1.757 4.867 -2.649 1.00 0.00 O ATOM 202 CB VAL A 16 -1.608 1.417 -2.600 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.459 0.243 -3.556 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.259 1.816 -2.020 1.00 0.00 C ATOM 0 H VAL A 16 -0.614 3.314 -4.400 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.281 2.347 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.255 1.107 -1.779 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.994 -0.594 -3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.442 -0.057 -3.920 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.834 0.537 -4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.190 0.958 -1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.397 2.152 -2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.397 2.624 -1.301 1.00 0.00 H new ATOM 214 N LEU A 17 -2.951 3.611 -1.213 1.00 0.00 N ATOM 215 CA LEU A 17 -3.061 4.667 -0.212 1.00 0.00 C ATOM 216 C LEU A 17 -2.535 4.193 1.139 1.00 0.00 C ATOM 217 O LEU A 17 -3.086 3.274 1.744 1.00 0.00 O ATOM 218 CB LEU A 17 -4.517 5.117 -0.075 1.00 0.00 C ATOM 219 CG LEU A 17 -5.235 5.472 -1.377 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.674 5.878 -1.100 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.496 6.585 -2.106 1.00 0.00 C ATOM 0 H LEU A 17 -3.408 2.736 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.455 5.511 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.076 4.323 0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.547 5.986 0.582 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.245 4.589 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.169 6.127 -2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.199 5.052 -0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.687 6.747 -0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.021 6.825 -3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.455 7.470 -1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.483 6.257 -2.338 1.00 0.00 H new ATOM 233 N ALA A 18 -1.465 4.828 1.607 1.00 0.00 N ATOM 234 CA ALA A 18 -0.866 4.474 2.888 1.00 0.00 C ATOM 235 C ALA A 18 -1.373 5.385 4.001 1.00 0.00 C ATOM 236 O ALA A 18 -1.341 6.609 3.877 1.00 0.00 O ATOM 237 CB ALA A 18 0.651 4.542 2.798 1.00 0.00 C ATOM 0 H ALA A 18 -0.995 5.590 1.118 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.159 3.452 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.085 4.275 3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.002 3.845 2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.955 5.554 2.531 1.00 0.00 H new ATOM 343 N LEU A 25 -6.011 8.464 4.906 1.00 0.00 N ATOM 344 CA LEU A 25 -5.186 7.736 3.948 1.00 0.00 C ATOM 345 C LEU A 25 -4.358 8.698 3.101 1.00 0.00 C ATOM 346 O LEU A 25 -4.839 9.757 2.698 1.00 0.00 O ATOM 347 CB LEU A 25 -6.064 6.869 3.045 1.00 0.00 C ATOM 348 CG LEU A 25 -6.850 5.756 3.740 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.885 5.164 2.797 1.00 0.00 C ATOM 350 CD2 LEU A 25 -5.907 4.675 4.248 1.00 0.00 C ATOM 0 HA LEU A 25 -4.504 7.094 4.506 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.771 7.518 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.431 6.417 2.282 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.372 6.185 4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.434 4.374 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.579 5.944 2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.385 4.750 1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.483 3.891 4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.357 4.249 3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.205 5.110 4.959 1.00 0.00 H new ATOM 362 N TYR A 26 -3.113 8.320 2.833 1.00 0.00 N ATOM 363 CA TYR A 26 -2.219 9.148 2.034 1.00 0.00 C ATOM 364 C TYR A 26 -1.852 8.450 0.728 1.00 0.00 C ATOM 365 O TYR A 26 -1.808 7.221 0.657 1.00 0.00 O ATOM 366 CB TYR A 26 -0.950 9.475 2.824 1.00 0.00 C ATOM 367 CG TYR A 26 -1.175 10.461 3.948 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.198 10.273 4.869 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.363 11.580 4.090 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.407 11.172 5.898 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.563 12.483 5.116 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.587 12.275 6.017 1.00 0.00 C ATOM 373 OH TYR A 26 -1.791 13.171 7.040 1.00 0.00 O ATOM 0 H TYR A 26 -2.701 7.445 3.158 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.740 10.075 1.796 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.541 8.553 3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.201 9.878 2.142 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.841 9.410 4.779 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.439 11.746 3.386 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.208 11.012 6.605 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.078 13.347 5.212 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.128 13.890 6.982 1.00 0.00 H new ATOM 383 N LEU A 27 -1.588 9.243 -0.305 1.00 0.00 N ATOM 384 CA LEU A 27 -1.223 8.704 -1.610 1.00 0.00 C ATOM 385 C LEU A 27 0.161 8.065 -1.568 1.00 0.00 C ATOM 386 O LEU A 27 1.140 8.704 -1.186 1.00 0.00 O ATOM 387 CB LEU A 27 -1.256 9.809 -2.668 1.00 0.00 C ATOM 388 CG LEU A 27 -1.590 9.365 -4.092 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.047 10.551 -4.927 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.389 8.688 -4.736 1.00 0.00 C ATOM 0 H LEU A 27 -1.620 10.262 -0.264 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.949 7.935 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.987 10.557 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.283 10.301 -2.681 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.406 8.644 -4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.280 10.216 -5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.936 10.992 -4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.252 11.296 -4.966 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.646 8.379 -5.749 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.447 9.386 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.107 7.813 -4.150 1.00 0.00 H new ATOM 402 N GLY A 28 0.235 6.798 -1.967 1.00 0.00 N ATOM 403 CA GLY A 28 1.504 6.094 -1.969 1.00 0.00 C ATOM 404 C GLY A 28 1.624 5.118 -3.123 1.00 0.00 C ATOM 405 O GLY A 28 0.624 4.569 -3.589 1.00 0.00 O ATOM 0 H GLY A 28 -0.561 6.247 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.317 6.818 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.619 5.555 -1.028 1.00 0.00 H new ATOM 409 N THR A 29 2.850 4.902 -3.588 1.00 0.00 N ATOM 410 CA THR A 29 3.097 3.988 -4.696 1.00 0.00 C ATOM 411 C THR A 29 3.852 2.749 -4.230 1.00 0.00 C ATOM 412 O THR A 29 4.866 2.852 -3.538 1.00 0.00 O ATOM 413 CB THR A 29 3.899 4.672 -5.819 1.00 0.00 C ATOM 414 OG1 THR A 29 3.140 5.750 -6.378 1.00 0.00 O ATOM 415 CG2 THR A 29 4.256 3.676 -6.913 1.00 0.00 C ATOM 0 H THR A 29 3.688 5.348 -3.214 1.00 0.00 H new ATOM 0 HA THR A 29 2.123 3.691 -5.084 1.00 0.00 H new ATOM 0 HB THR A 29 4.821 5.063 -5.389 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.658 6.180 -7.090 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.822 4.182 -7.695 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.859 2.872 -6.491 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.343 3.259 -7.338 1.00 0.00 H new ATOM 423 N ILE A 30 3.353 1.579 -4.612 1.00 0.00 N ATOM 424 CA ILE A 30 3.983 0.320 -4.234 1.00 0.00 C ATOM 425 C ILE A 30 5.388 0.211 -4.816 1.00 0.00 C ATOM 426 O ILE A 30 5.571 -0.244 -5.946 1.00 0.00 O ATOM 427 CB ILE A 30 3.150 -0.889 -4.702 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.767 -0.867 -4.047 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.875 -2.187 -4.379 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.815 -0.823 -2.536 1.00 0.00 C ATOM 0 H ILE A 30 2.514 1.476 -5.183 1.00 0.00 H new ATOM 0 HA ILE A 30 4.042 0.311 -3.146 1.00 0.00 H new ATOM 0 HB ILE A 30 3.020 -0.827 -5.782 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.216 0.000 -4.410 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.212 -1.752 -4.359 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.275 -3.032 -4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.839 -2.201 -4.887 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.031 -2.258 -3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.800 -0.809 -2.140 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.338 -1.703 -2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.342 0.075 -2.215 1.00 0.00 H new ATOM 442 N LYS A 31 6.379 0.630 -4.037 1.00 0.00 N ATOM 443 CA LYS A 31 7.770 0.578 -4.473 1.00 0.00 C ATOM 444 C LYS A 31 8.329 -0.835 -4.341 1.00 0.00 C ATOM 445 O LYS A 31 8.963 -1.352 -5.260 1.00 0.00 O ATOM 446 CB LYS A 31 8.619 1.553 -3.654 1.00 0.00 C ATOM 447 CG LYS A 31 7.942 2.890 -3.407 1.00 0.00 C ATOM 448 CD LYS A 31 7.461 3.520 -4.703 1.00 0.00 C ATOM 449 CE LYS A 31 8.574 4.291 -5.395 1.00 0.00 C ATOM 450 NZ LYS A 31 8.039 5.337 -6.310 1.00 0.00 N ATOM 0 H LYS A 31 6.245 1.010 -3.100 1.00 0.00 H new ATOM 0 HA LYS A 31 7.807 0.867 -5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.860 1.095 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.563 1.723 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.097 2.752 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.639 3.565 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.087 2.743 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.627 4.191 -4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.213 4.757 -4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.198 3.599 -5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.804 5.687 -6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.284 4.930 -6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.655 6.125 -5.750 1.00 0.00 H new ATOM 464 N LYS A 32 8.087 -1.456 -3.191 1.00 0.00 N ATOM 465 CA LYS A 32 8.563 -2.811 -2.938 1.00 0.00 C ATOM 466 C LYS A 32 7.497 -3.639 -2.229 1.00 0.00 C ATOM 467 O LYS A 32 6.628 -3.097 -1.546 1.00 0.00 O ATOM 468 CB LYS A 32 9.841 -2.776 -2.097 1.00 0.00 C ATOM 469 CG LYS A 32 10.446 -4.147 -1.852 1.00 0.00 C ATOM 470 CD LYS A 32 11.784 -4.048 -1.138 1.00 0.00 C ATOM 471 CE LYS A 32 11.678 -3.216 0.131 1.00 0.00 C ATOM 472 NZ LYS A 32 11.949 -1.775 -0.125 1.00 0.00 N ATOM 0 H LYS A 32 7.564 -1.042 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 32 8.780 -3.278 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.578 -2.147 -2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.622 -2.308 -1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.759 -4.748 -1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.578 -4.663 -2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.140 -5.048 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.522 -3.603 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.680 -3.328 0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.384 -3.592 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.218 -1.309 0.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.725 -1.684 -0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.094 -1.324 -0.507 1.00 0.00 H new ATOM 486 N VAL A 33 7.571 -4.956 -2.393 1.00 0.00 N ATOM 487 CA VAL A 33 6.613 -5.859 -1.765 1.00 0.00 C ATOM 488 C VAL A 33 7.309 -7.095 -1.206 1.00 0.00 C ATOM 489 O VAL A 33 7.808 -7.933 -1.958 1.00 0.00 O ATOM 490 CB VAL A 33 5.524 -6.302 -2.760 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.142 -6.665 -4.102 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.731 -7.471 -2.196 1.00 0.00 C ATOM 0 H VAL A 33 8.284 -5.421 -2.955 1.00 0.00 H new ATOM 0 HA VAL A 33 6.146 -5.308 -0.949 1.00 0.00 H new ATOM 0 HB VAL A 33 4.839 -5.469 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.357 -6.976 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.661 -5.798 -4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.851 -7.482 -3.967 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.966 -7.771 -2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.402 -8.309 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.256 -7.171 -1.262 1.00 0.00 H new ATOM 502 N ASP A 34 7.337 -7.204 0.117 1.00 0.00 N ATOM 503 CA ASP A 34 7.970 -8.339 0.778 1.00 0.00 C ATOM 504 C ASP A 34 6.922 -9.298 1.334 1.00 0.00 C ATOM 505 O ASP A 34 5.931 -8.874 1.929 1.00 0.00 O ATOM 506 CB ASP A 34 8.884 -7.856 1.905 1.00 0.00 C ATOM 507 CG ASP A 34 10.302 -7.600 1.431 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.566 -6.491 0.923 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.146 -8.510 1.568 1.00 0.00 O ATOM 0 H ASP A 34 6.928 -6.520 0.754 1.00 0.00 H new ATOM 0 HA ASP A 34 8.568 -8.871 0.038 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.476 -6.940 2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.899 -8.600 2.701 1.00 0.00 H new ATOM 514 N SER A 35 7.146 -10.593 1.133 1.00 0.00 N ATOM 515 CA SER A 35 6.219 -11.612 1.609 1.00 0.00 C ATOM 516 C SER A 35 6.592 -12.073 3.015 1.00 0.00 C ATOM 517 O SER A 35 5.723 -12.377 3.831 1.00 0.00 O ATOM 518 CB SER A 35 6.208 -12.808 0.655 1.00 0.00 C ATOM 519 OG SER A 35 7.313 -13.662 0.895 1.00 0.00 O ATOM 0 H SER A 35 7.962 -10.961 0.644 1.00 0.00 H new ATOM 0 HA SER A 35 5.222 -11.173 1.642 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.280 -13.366 0.777 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.234 -12.455 -0.376 1.00 0.00 H new ATOM 0 HG SER A 35 7.282 -14.419 0.274 1.00 0.00 H new ATOM 525 N ALA A 36 7.892 -12.121 3.289 1.00 0.00 N ATOM 526 CA ALA A 36 8.382 -12.542 4.596 1.00 0.00 C ATOM 527 C ALA A 36 7.689 -11.773 5.716 1.00 0.00 C ATOM 528 O ALA A 36 6.984 -12.358 6.539 1.00 0.00 O ATOM 529 CB ALA A 36 9.889 -12.356 4.679 1.00 0.00 C ATOM 0 H ALA A 36 8.624 -11.874 2.623 1.00 0.00 H new ATOM 0 HA ALA A 36 8.150 -13.600 4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.241 -12.674 5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.373 -12.955 3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.135 -11.305 4.529 1.00 0.00 H new ATOM 535 N ARG A 37 7.894 -10.460 5.741 1.00 0.00 N ATOM 536 CA ARG A 37 7.290 -9.612 6.761 1.00 0.00 C ATOM 537 C ARG A 37 5.914 -9.124 6.318 1.00 0.00 C ATOM 538 O ARG A 37 5.270 -8.341 7.014 1.00 0.00 O ATOM 539 CB ARG A 37 8.196 -8.416 7.062 1.00 0.00 C ATOM 540 CG ARG A 37 9.279 -8.714 8.085 1.00 0.00 C ATOM 541 CD ARG A 37 10.110 -7.478 8.392 1.00 0.00 C ATOM 542 NE ARG A 37 9.300 -6.398 8.950 1.00 0.00 N ATOM 543 CZ ARG A 37 9.806 -5.251 9.388 1.00 0.00 C ATOM 544 NH1 ARG A 37 11.113 -5.035 9.333 1.00 0.00 N ATOM 545 NH2 ARG A 37 9.003 -4.316 9.881 1.00 0.00 N ATOM 0 H ARG A 37 8.474 -9.961 5.066 1.00 0.00 H new ATOM 0 HA ARG A 37 7.171 -10.206 7.667 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.665 -8.084 6.136 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.584 -7.590 7.424 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.822 -9.084 9.003 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.927 -9.506 7.710 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.901 -7.739 9.095 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.596 -7.132 7.480 1.00 0.00 H new ATOM 0 HE ARG A 37 8.290 -6.532 9.006 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.733 -5.751 8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.499 -4.153 9.670 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.997 -4.478 9.924 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.392 -3.435 10.217 1.00 0.00 H new ATOM 559 N GLU A 38 5.472 -9.592 5.155 1.00 0.00 N ATOM 560 CA GLU A 38 4.174 -9.201 4.619 1.00 0.00 C ATOM 561 C GLU A 38 4.019 -7.683 4.622 1.00 0.00 C ATOM 562 O GLU A 38 3.057 -7.147 5.173 1.00 0.00 O ATOM 563 CB GLU A 38 3.047 -9.842 5.433 1.00 0.00 C ATOM 564 CG GLU A 38 2.710 -11.258 4.997 1.00 0.00 C ATOM 565 CD GLU A 38 1.975 -12.038 6.069 1.00 0.00 C ATOM 566 OE1 GLU A 38 2.254 -11.811 7.265 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.120 -12.876 5.712 1.00 0.00 O ATOM 0 H GLU A 38 5.993 -10.242 4.567 1.00 0.00 H new ATOM 0 HA GLU A 38 4.114 -9.553 3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.331 -9.853 6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.153 -9.223 5.351 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.098 -11.221 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.629 -11.783 4.737 1.00 0.00 H new ATOM 574 N VAL A 39 4.973 -6.996 4.002 1.00 0.00 N ATOM 575 CA VAL A 39 4.943 -5.540 3.932 1.00 0.00 C ATOM 576 C VAL A 39 5.147 -5.054 2.501 1.00 0.00 C ATOM 577 O VAL A 39 5.306 -5.856 1.580 1.00 0.00 O ATOM 578 CB VAL A 39 6.022 -4.912 4.834 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.187 -5.722 6.111 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.343 -4.803 4.087 1.00 0.00 C ATOM 0 H VAL A 39 5.776 -7.424 3.541 1.00 0.00 H new ATOM 0 HA VAL A 39 3.960 -5.227 4.283 1.00 0.00 H new ATOM 0 HB VAL A 39 5.702 -3.907 5.108 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.953 -5.264 6.736 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.242 -5.743 6.653 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.485 -6.740 5.860 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.094 -4.357 4.739 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.671 -5.796 3.782 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.211 -4.177 3.204 1.00 0.00 H new ATOM 590 N CYS A 40 5.141 -3.738 2.323 1.00 0.00 N ATOM 591 CA CYS A 40 5.325 -3.145 1.003 1.00 0.00 C ATOM 592 C CYS A 40 5.870 -1.725 1.117 1.00 0.00 C ATOM 593 O CYS A 40 5.238 -0.851 1.713 1.00 0.00 O ATOM 594 CB CYS A 40 4.003 -3.136 0.235 1.00 0.00 C ATOM 595 SG CYS A 40 3.310 -4.780 -0.060 1.00 0.00 S ATOM 0 H CYS A 40 5.011 -3.062 3.075 1.00 0.00 H new ATOM 0 HA CYS A 40 6.049 -3.751 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.277 -2.541 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.155 -2.640 -0.724 1.00 0.00 H new ATOM 0 HG CYS A 40 3.081 -5.365 1.078 1.00 0.00 H new ATOM 601 N LEU A 41 7.047 -1.500 0.542 1.00 0.00 N ATOM 602 CA LEU A 41 7.679 -0.186 0.580 1.00 0.00 C ATOM 603 C LEU A 41 6.938 0.801 -0.316 1.00 0.00 C ATOM 604 O LEU A 41 6.882 0.628 -1.534 1.00 0.00 O ATOM 605 CB LEU A 41 9.142 -0.289 0.145 1.00 0.00 C ATOM 606 CG LEU A 41 10.064 0.834 0.621 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.687 0.481 1.963 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.145 1.111 -0.414 1.00 0.00 C ATOM 0 H LEU A 41 7.583 -2.211 0.044 1.00 0.00 H new ATOM 0 HA LEU A 41 7.637 0.181 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.541 -1.237 0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.175 -0.322 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 41 9.468 1.738 0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.340 1.292 2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.900 0.333 2.702 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.269 -0.436 1.864 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.792 1.913 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.737 0.210 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.681 1.409 -1.354 1.00 0.00 H new ATOM 620 N VAL A 42 6.371 1.837 0.294 1.00 0.00 N ATOM 621 CA VAL A 42 5.636 2.853 -0.449 1.00 0.00 C ATOM 622 C VAL A 42 6.352 4.198 -0.395 1.00 0.00 C ATOM 623 O VAL A 42 6.962 4.547 0.616 1.00 0.00 O ATOM 624 CB VAL A 42 4.206 3.023 0.096 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.423 4.012 -0.754 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.496 1.679 0.154 1.00 0.00 C ATOM 0 H VAL A 42 6.407 1.995 1.301 1.00 0.00 H new ATOM 0 HA VAL A 42 5.584 2.513 -1.483 1.00 0.00 H new ATOM 0 HB VAL A 42 4.267 3.421 1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.415 4.118 -0.353 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.923 4.980 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.369 3.647 -1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.487 1.817 0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.445 1.251 -0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.047 1.004 0.809 1.00 0.00 H new ATOM 636 N GLN A 43 6.271 4.950 -1.488 1.00 0.00 N ATOM 637 CA GLN A 43 6.912 6.257 -1.565 1.00 0.00 C ATOM 638 C GLN A 43 5.872 7.373 -1.581 1.00 0.00 C ATOM 639 O GLN A 43 4.812 7.238 -2.192 1.00 0.00 O ATOM 640 CB GLN A 43 7.791 6.346 -2.813 1.00 0.00 C ATOM 641 CG GLN A 43 8.289 7.751 -3.109 1.00 0.00 C ATOM 642 CD GLN A 43 8.706 7.931 -4.555 1.00 0.00 C ATOM 643 OE1 GLN A 43 7.874 7.896 -5.462 1.00 0.00 O ATOM 644 NE2 GLN A 43 10.001 8.125 -4.778 1.00 0.00 N ATOM 0 H GLN A 43 5.768 4.676 -2.332 1.00 0.00 H new ATOM 0 HA GLN A 43 7.537 6.379 -0.680 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.648 5.684 -2.691 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.227 5.982 -3.671 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.504 8.468 -2.870 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.135 7.976 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.656 8.147 -3.996 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.341 8.252 -5.731 1.00 0.00 H new ATOM 653 N PHE A 44 6.182 8.474 -0.905 1.00 0.00 N ATOM 654 CA PHE A 44 5.274 9.613 -0.840 1.00 0.00 C ATOM 655 C PHE A 44 5.781 10.763 -1.705 1.00 0.00 C ATOM 656 O PHE A 44 6.961 10.819 -2.051 1.00 0.00 O ATOM 657 CB PHE A 44 5.111 10.081 0.608 1.00 0.00 C ATOM 658 CG PHE A 44 4.812 8.966 1.568 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.829 8.033 1.282 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.514 8.851 2.757 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.551 7.007 2.165 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.241 7.826 3.644 1.00 0.00 C ATOM 663 CZ PHE A 44 4.258 6.902 3.347 1.00 0.00 C ATOM 0 H PHE A 44 7.056 8.602 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 44 4.304 9.295 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.024 10.586 0.923 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.308 10.816 0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.274 8.108 0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.284 9.571 2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.781 6.287 1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.795 7.748 4.568 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.043 6.100 4.037 1.00 0.00 H new ATOM 673 N GLU A 45 4.881 11.678 -2.049 1.00 0.00 N ATOM 674 CA GLU A 45 5.237 12.827 -2.875 1.00 0.00 C ATOM 675 C GLU A 45 6.478 13.526 -2.327 1.00 0.00 C ATOM 676 O GLU A 45 7.157 14.261 -3.045 1.00 0.00 O ATOM 677 CB GLU A 45 4.070 13.814 -2.944 1.00 0.00 C ATOM 678 CG GLU A 45 2.788 13.205 -3.486 1.00 0.00 C ATOM 679 CD GLU A 45 2.748 13.181 -5.001 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.788 12.867 -5.617 1.00 0.00 O ATOM 681 OE2 GLU A 45 1.678 13.477 -5.572 1.00 0.00 O ATOM 0 H GLU A 45 3.901 11.647 -1.769 1.00 0.00 H new ATOM 0 HA GLU A 45 5.458 12.467 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.881 14.210 -1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.355 14.658 -3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.685 12.188 -3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.935 13.772 -3.113 1.00 0.00 H new ATOM 688 N ASP A 46 6.767 13.292 -1.052 1.00 0.00 N ATOM 689 CA ASP A 46 7.926 13.899 -0.407 1.00 0.00 C ATOM 690 C ASP A 46 9.128 12.961 -0.456 1.00 0.00 C ATOM 691 O ASP A 46 9.851 12.810 0.529 1.00 0.00 O ATOM 692 CB ASP A 46 7.601 14.255 1.044 1.00 0.00 C ATOM 693 CG ASP A 46 8.780 14.879 1.765 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.477 15.713 1.151 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.006 14.532 2.944 1.00 0.00 O ATOM 0 H ASP A 46 6.215 12.687 -0.444 1.00 0.00 H new ATOM 0 HA ASP A 46 8.176 14.811 -0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.758 14.946 1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.289 13.355 1.575 1.00 0.00 H new ATOM 700 N ASP A 47 9.334 12.332 -1.608 1.00 0.00 N ATOM 701 CA ASP A 47 10.449 11.408 -1.786 1.00 0.00 C ATOM 702 C ASP A 47 10.667 10.572 -0.529 1.00 0.00 C ATOM 703 O ASP A 47 11.776 10.107 -0.266 1.00 0.00 O ATOM 704 CB ASP A 47 11.725 12.176 -2.131 1.00 0.00 C ATOM 705 CG ASP A 47 11.533 13.124 -3.298 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.385 12.639 -4.440 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.530 14.352 -3.070 1.00 0.00 O ATOM 0 H ASP A 47 8.744 12.445 -2.432 1.00 0.00 H new ATOM 0 HA ASP A 47 10.205 10.737 -2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.053 12.741 -1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.519 11.468 -2.369 1.00 0.00 H new ATOM 712 N SER A 48 9.602 10.386 0.245 1.00 0.00 N ATOM 713 CA SER A 48 9.679 9.610 1.477 1.00 0.00 C ATOM 714 C SER A 48 9.328 8.147 1.221 1.00 0.00 C ATOM 715 O SER A 48 8.163 7.805 1.019 1.00 0.00 O ATOM 716 CB SER A 48 8.738 10.195 2.532 1.00 0.00 C ATOM 717 OG SER A 48 9.306 11.340 3.143 1.00 0.00 O ATOM 0 H SER A 48 8.676 10.762 0.041 1.00 0.00 H new ATOM 0 HA SER A 48 10.704 9.660 1.846 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.787 10.460 2.069 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.524 9.442 3.291 1.00 0.00 H new ATOM 0 HG SER A 48 9.556 11.989 2.453 1.00 0.00 H new ATOM 723 N GLN A 49 10.344 7.291 1.231 1.00 0.00 N ATOM 724 CA GLN A 49 10.143 5.865 0.999 1.00 0.00 C ATOM 725 C GLN A 49 10.382 5.067 2.276 1.00 0.00 C ATOM 726 O GLN A 49 11.487 5.064 2.821 1.00 0.00 O ATOM 727 CB GLN A 49 11.075 5.371 -0.108 1.00 0.00 C ATOM 728 CG GLN A 49 11.352 6.412 -1.181 1.00 0.00 C ATOM 729 CD GLN A 49 12.570 6.077 -2.019 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.251 5.080 -1.775 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.851 6.909 -3.015 1.00 0.00 N ATOM 0 H GLN A 49 11.314 7.559 1.397 1.00 0.00 H new ATOM 0 HA GLN A 49 9.109 5.715 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.020 5.059 0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.636 4.489 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.481 6.499 -1.831 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.496 7.384 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.260 7.723 -3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.658 6.734 -3.614 1.00 0.00 H new ATOM 740 N PHE A 50 9.341 4.391 2.750 1.00 0.00 N ATOM 741 CA PHE A 50 9.438 3.590 3.964 1.00 0.00 C ATOM 742 C PHE A 50 8.735 2.247 3.787 1.00 0.00 C ATOM 743 O PHE A 50 8.114 1.989 2.755 1.00 0.00 O ATOM 744 CB PHE A 50 8.829 4.344 5.148 1.00 0.00 C ATOM 745 CG PHE A 50 9.375 3.911 6.479 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.614 4.355 6.912 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.648 3.060 7.297 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.118 3.957 8.136 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.148 2.660 8.522 1.00 0.00 C ATOM 750 CZ PHE A 50 10.384 3.110 8.942 1.00 0.00 C ATOM 0 H PHE A 50 8.420 4.382 2.312 1.00 0.00 H new ATOM 0 HA PHE A 50 10.493 3.405 4.164 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.009 5.411 5.020 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.749 4.200 5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.192 5.019 6.287 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.680 2.706 6.974 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.086 4.309 8.462 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.572 1.996 9.150 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.776 2.800 9.899 1.00 0.00 H new ATOM 760 N LEU A 51 8.838 1.394 4.800 1.00 0.00 N ATOM 761 CA LEU A 51 8.213 0.076 4.758 1.00 0.00 C ATOM 762 C LEU A 51 6.810 0.119 5.356 1.00 0.00 C ATOM 763 O LEU A 51 6.643 0.305 6.561 1.00 0.00 O ATOM 764 CB LEU A 51 9.071 -0.941 5.513 1.00 0.00 C ATOM 765 CG LEU A 51 10.234 -1.550 4.730 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.149 -2.334 5.657 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.715 -2.442 3.611 1.00 0.00 C ATOM 0 H LEU A 51 9.348 1.591 5.661 1.00 0.00 H new ATOM 0 HA LEU A 51 8.134 -0.228 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.472 -0.458 6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.425 -1.750 5.853 1.00 0.00 H new ATOM 0 HG LEU A 51 10.810 -0.739 4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.971 -2.760 5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.548 -1.669 6.422 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.585 -3.136 6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.557 -2.867 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.115 -3.247 4.036 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.101 -1.852 2.930 1.00 0.00 H new ATOM 779 N VAL A 52 5.804 -0.056 4.505 1.00 0.00 N ATOM 780 CA VAL A 52 4.416 -0.041 4.949 1.00 0.00 C ATOM 781 C VAL A 52 3.807 -1.437 4.897 1.00 0.00 C ATOM 782 O VAL A 52 3.741 -2.058 3.835 1.00 0.00 O ATOM 783 CB VAL A 52 3.562 0.912 4.091 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.261 1.250 4.802 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.343 2.176 3.763 1.00 0.00 C ATOM 0 H VAL A 52 5.925 -0.210 3.504 1.00 0.00 H new ATOM 0 HA VAL A 52 4.418 0.313 5.980 1.00 0.00 H new ATOM 0 HB VAL A 52 3.317 0.410 3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.671 1.924 4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.696 0.335 4.982 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.481 1.733 5.754 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.725 2.838 3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.619 2.683 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.245 1.913 3.210 1.00 0.00 H new ATOM 795 N LEU A 53 3.362 -1.926 6.049 1.00 0.00 N ATOM 796 CA LEU A 53 2.756 -3.251 6.135 1.00 0.00 C ATOM 797 C LEU A 53 1.704 -3.441 5.047 1.00 0.00 C ATOM 798 O LEU A 53 1.322 -2.488 4.367 1.00 0.00 O ATOM 799 CB LEU A 53 2.124 -3.455 7.513 1.00 0.00 C ATOM 800 CG LEU A 53 3.074 -3.366 8.708 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.290 -3.249 10.006 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.997 -4.575 8.747 1.00 0.00 C ATOM 0 H LEU A 53 3.409 -1.426 6.937 1.00 0.00 H new ATOM 0 HA LEU A 53 3.541 -3.993 5.988 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.338 -2.711 7.643 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.643 -4.433 7.529 1.00 0.00 H new ATOM 0 HG LEU A 53 3.686 -2.471 8.595 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.983 -3.187 10.845 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.672 -2.351 9.978 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.652 -4.125 10.126 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.666 -4.495 9.604 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.402 -5.484 8.835 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.585 -4.614 7.830 1.00 0.00 H new ATOM 814 N TRP A 54 1.240 -4.675 4.890 1.00 0.00 N ATOM 815 CA TRP A 54 0.230 -4.989 3.886 1.00 0.00 C ATOM 816 C TRP A 54 -1.130 -4.428 4.288 1.00 0.00 C ATOM 817 O TRP A 54 -1.828 -3.822 3.474 1.00 0.00 O ATOM 818 CB TRP A 54 0.132 -6.502 3.687 1.00 0.00 C ATOM 819 CG TRP A 54 1.215 -7.057 2.812 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.345 -6.412 2.397 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.268 -8.369 2.242 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.098 -7.244 1.604 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.460 -8.451 1.494 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.427 -9.484 2.292 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.827 -9.602 0.803 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.793 -10.626 1.605 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.984 -10.679 0.870 1.00 0.00 C ATOM 0 H TRP A 54 1.547 -5.474 5.445 1.00 0.00 H new ATOM 0 HA TRP A 54 0.531 -4.525 2.947 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.173 -6.993 4.659 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.837 -6.742 3.250 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.608 -5.397 2.654 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.988 -7.002 1.168 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.493 -9.454 2.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.744 -9.644 0.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.149 -11.493 1.635 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.243 -11.587 0.346 1.00 0.00 H new ATOM 838 N LYS A 55 -1.502 -4.633 5.547 1.00 0.00 N ATOM 839 CA LYS A 55 -2.778 -4.146 6.057 1.00 0.00 C ATOM 840 C LYS A 55 -2.819 -2.622 6.055 1.00 0.00 C ATOM 841 O LYS A 55 -3.721 -2.017 5.476 1.00 0.00 O ATOM 842 CB LYS A 55 -3.017 -4.672 7.475 1.00 0.00 C ATOM 843 CG LYS A 55 -1.950 -4.248 8.469 1.00 0.00 C ATOM 844 CD LYS A 55 -1.892 -5.189 9.661 1.00 0.00 C ATOM 845 CE LYS A 55 -1.274 -4.513 10.875 1.00 0.00 C ATOM 846 NZ LYS A 55 -2.287 -3.767 11.671 1.00 0.00 N ATOM 0 H LYS A 55 -0.937 -5.134 6.233 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.567 -4.513 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.988 -4.321 7.825 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.063 -5.761 7.447 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.979 -4.226 7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.155 -3.235 8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.898 -5.530 9.906 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.310 -6.073 9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.798 -5.264 11.506 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.491 -3.828 10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.826 -3.321 12.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.724 -3.033 11.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.021 -4.425 12.003 1.00 0.00 H new ATOM 860 N ASP A 56 -1.837 -2.007 6.705 1.00 0.00 N ATOM 861 CA ASP A 56 -1.760 -0.553 6.776 1.00 0.00 C ATOM 862 C ASP A 56 -2.096 0.076 5.427 1.00 0.00 C ATOM 863 O ASP A 56 -2.686 1.155 5.364 1.00 0.00 O ATOM 864 CB ASP A 56 -0.364 -0.116 7.222 1.00 0.00 C ATOM 865 CG ASP A 56 0.068 -0.786 8.512 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.446 -1.883 8.811 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.921 -0.213 9.221 1.00 0.00 O ATOM 0 H ASP A 56 -1.083 -2.493 7.190 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.491 -0.211 7.509 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.355 -0.349 6.436 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.350 0.966 7.356 1.00 0.00 H new ATOM 872 N ILE A 57 -1.717 -0.606 4.351 1.00 0.00 N ATOM 873 CA ILE A 57 -1.978 -0.115 3.004 1.00 0.00 C ATOM 874 C ILE A 57 -3.451 -0.269 2.639 1.00 0.00 C ATOM 875 O ILE A 57 -4.080 -1.274 2.967 1.00 0.00 O ATOM 876 CB ILE A 57 -1.122 -0.853 1.959 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.366 -0.653 2.253 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.461 -0.368 0.558 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.233 -1.807 1.800 1.00 0.00 C ATOM 0 H ILE A 57 -1.228 -1.500 4.386 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.712 0.942 2.997 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.344 -1.919 2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.705 0.260 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.500 -0.508 3.325 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.847 -0.899 -0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.514 -0.558 0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.265 0.702 0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.275 -1.596 2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.920 -2.719 2.309 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.129 -1.939 0.723 1.00 0.00 H new ATOM 891 N SER A 58 -3.994 0.735 1.957 1.00 0.00 N ATOM 892 CA SER A 58 -5.393 0.712 1.548 1.00 0.00 C ATOM 893 C SER A 58 -5.515 0.697 0.028 1.00 0.00 C ATOM 894 O SER A 58 -4.750 1.343 -0.688 1.00 0.00 O ATOM 895 CB SER A 58 -6.133 1.924 2.118 1.00 0.00 C ATOM 896 OG SER A 58 -7.536 1.763 2.010 1.00 0.00 O ATOM 0 H SER A 58 -3.486 1.574 1.676 1.00 0.00 H new ATOM 0 HA SER A 58 -5.845 -0.199 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.859 2.062 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.825 2.825 1.587 1.00 0.00 H new ATOM 0 HG SER A 58 -7.977 2.238 2.745 1.00 0.00 H new ATOM 902 N PRO A 59 -6.501 -0.059 -0.479 1.00 0.00 N ATOM 903 CA PRO A 59 -6.748 -0.177 -1.919 1.00 0.00 C ATOM 904 C PRO A 59 -7.294 1.113 -2.521 1.00 0.00 C ATOM 905 O PRO A 59 -8.284 1.663 -2.040 1.00 0.00 O ATOM 906 CB PRO A 59 -7.791 -1.294 -2.009 1.00 0.00 C ATOM 907 CG PRO A 59 -8.487 -1.269 -0.692 1.00 0.00 C ATOM 908 CD PRO A 59 -7.451 -0.855 0.316 1.00 0.00 C ATOM 0 HA PRO A 59 -5.833 -0.384 -2.474 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.488 -1.120 -2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.321 -2.261 -2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.321 -0.568 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.898 -2.249 -0.449 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.888 -0.269 1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.968 -1.718 0.773 1.00 0.00 H new