USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 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 43 GLN : amide:sc= 0.177 K(o=0.46,f=-1.8) USER MOD Set 1.2: A 49 GLN : amide:sc= 0.283 K(o=0.46,f=-0.94) USER MOD Single : A 14 GLN : amide:sc= -0.714 K(o=-0.71,f=-1.3) 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= -0.938 (180deg=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc=-0.00212 USER MOD Single : A 40 CYS SG : rot 54:sc= -1.86 USER MOD Single : A 48 SER OG : rot 56:sc= 0.0474 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 59:sc= -0.926 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.306 -5.144 -4.537 1.00 0.00 N ATOM 105 CA LEU A 10 -0.173 -4.483 -3.900 1.00 0.00 C ATOM 106 C LEU A 10 1.130 -4.825 -4.616 1.00 0.00 C ATOM 107 O LEU A 10 2.181 -4.948 -3.988 1.00 0.00 O ATOM 108 CB LEU A 10 -0.081 -4.890 -2.428 1.00 0.00 C ATOM 109 CG LEU A 10 -0.963 -4.103 -1.458 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.433 -4.379 -1.730 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.611 -4.448 -0.018 1.00 0.00 C ATOM 0 HA LEU A 10 -0.330 -3.406 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.339 -5.946 -2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.956 -4.789 -2.108 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.780 -3.039 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.046 -3.810 -1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.676 -4.081 -2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.633 -5.443 -1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.248 -3.879 0.659 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.765 -5.514 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.433 -4.198 0.171 1.00 0.00 H new ATOM 123 N TRP A 11 1.053 -4.974 -5.934 1.00 0.00 N ATOM 124 CA TRP A 11 2.227 -5.300 -6.736 1.00 0.00 C ATOM 125 C TRP A 11 3.071 -4.057 -6.995 1.00 0.00 C ATOM 126 O TRP A 11 2.568 -2.934 -6.949 1.00 0.00 O ATOM 127 CB TRP A 11 1.804 -5.930 -8.064 1.00 0.00 C ATOM 128 CG TRP A 11 1.061 -4.985 -8.960 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.511 -3.790 -9.443 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.263 -5.157 -9.477 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.547 -3.208 -10.230 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.551 -4.027 -10.267 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.232 -6.155 -9.351 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.767 -3.870 -10.926 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.439 -5.998 -10.005 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.698 -4.863 -10.785 1.00 0.00 C ATOM 0 H TRP A 11 0.191 -4.874 -6.469 1.00 0.00 H new ATOM 0 HA TRP A 11 2.830 -6.016 -6.178 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.690 -6.292 -8.585 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.176 -6.798 -7.863 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.482 -3.365 -9.237 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.634 -2.312 -10.709 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.041 -7.034 -8.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.969 -2.996 -11.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.196 -6.763 -9.913 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.651 -4.770 -11.285 1.00 0.00 H new ATOM 147 N GLU A 12 4.355 -4.265 -7.266 1.00 0.00 N ATOM 148 CA GLU A 12 5.268 -3.159 -7.532 1.00 0.00 C ATOM 149 C GLU A 12 4.763 -2.303 -8.690 1.00 0.00 C ATOM 150 O GLU A 12 4.591 -2.790 -9.807 1.00 0.00 O ATOM 151 CB GLU A 12 6.668 -3.688 -7.847 1.00 0.00 C ATOM 152 CG GLU A 12 7.420 -4.187 -6.624 1.00 0.00 C ATOM 153 CD GLU A 12 8.843 -4.601 -6.943 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.033 -5.394 -7.889 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.768 -4.133 -6.246 1.00 0.00 O ATOM 0 H GLU A 12 4.787 -5.188 -7.307 1.00 0.00 H new ATOM 0 HA GLU A 12 5.315 -2.538 -6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.586 -4.500 -8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.248 -2.897 -8.322 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.435 -3.403 -5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.886 -5.035 -6.195 1.00 0.00 H new ATOM 162 N GLY A 13 4.528 -1.024 -8.415 1.00 0.00 N ATOM 163 CA GLY A 13 4.045 -0.120 -9.443 1.00 0.00 C ATOM 164 C GLY A 13 2.532 -0.031 -9.472 1.00 0.00 C ATOM 165 O GLY A 13 1.924 -0.051 -10.542 1.00 0.00 O ATOM 0 H GLY A 13 4.663 -0.597 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.461 0.873 -9.274 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.405 -0.455 -10.416 1.00 0.00 H new ATOM 169 N GLN A 14 1.923 0.064 -8.294 1.00 0.00 N ATOM 170 CA GLN A 14 0.471 0.153 -8.190 1.00 0.00 C ATOM 171 C GLN A 14 0.062 1.267 -7.232 1.00 0.00 C ATOM 172 O GLN A 14 0.379 1.224 -6.043 1.00 0.00 O ATOM 173 CB GLN A 14 -0.110 -1.181 -7.720 1.00 0.00 C ATOM 174 CG GLN A 14 -1.508 -1.062 -7.133 1.00 0.00 C ATOM 175 CD GLN A 14 -2.287 -2.360 -7.215 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.595 -2.845 -8.305 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.611 -2.930 -6.061 1.00 0.00 N ATOM 0 H GLN A 14 2.412 0.081 -7.399 1.00 0.00 H new ATOM 0 HA GLN A 14 0.074 0.385 -9.178 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.136 -1.873 -8.561 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.554 -1.614 -6.972 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.435 -0.751 -6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.054 -0.281 -7.661 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.335 -2.493 -5.181 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.136 -3.805 -6.054 1.00 0.00 H new ATOM 186 N ASP A 15 -0.644 2.262 -7.757 1.00 0.00 N ATOM 187 CA ASP A 15 -1.098 3.387 -6.947 1.00 0.00 C ATOM 188 C ASP A 15 -2.018 2.914 -5.826 1.00 0.00 C ATOM 189 O ASP A 15 -3.045 2.284 -6.076 1.00 0.00 O ATOM 190 CB ASP A 15 -1.824 4.412 -7.821 1.00 0.00 C ATOM 191 CG ASP A 15 -1.148 4.610 -9.164 1.00 0.00 C ATOM 192 OD1 ASP A 15 -1.196 3.679 -9.995 1.00 0.00 O ATOM 193 OD2 ASP A 15 -0.573 5.696 -9.383 1.00 0.00 O ATOM 0 H ASP A 15 -0.914 2.313 -8.739 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.222 3.857 -6.500 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.852 4.087 -7.979 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.869 5.366 -7.296 1.00 0.00 H new ATOM 198 N VAL A 16 -1.640 3.221 -4.589 1.00 0.00 N ATOM 199 CA VAL A 16 -2.431 2.827 -3.429 1.00 0.00 C ATOM 200 C VAL A 16 -2.518 3.960 -2.413 1.00 0.00 C ATOM 201 O VAL A 16 -1.937 5.029 -2.607 1.00 0.00 O ATOM 202 CB VAL A 16 -1.838 1.581 -2.742 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.739 0.426 -3.726 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.477 1.901 -2.143 1.00 0.00 C ATOM 0 H VAL A 16 -0.792 3.741 -4.365 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.431 2.591 -3.793 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.504 1.281 -1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.318 -0.445 -3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.732 0.183 -4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.095 0.711 -4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.073 1.010 -1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.201 2.226 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.582 2.696 -1.405 1.00 0.00 H new ATOM 214 N LEU A 17 -3.248 3.720 -1.329 1.00 0.00 N ATOM 215 CA LEU A 17 -3.412 4.721 -0.280 1.00 0.00 C ATOM 216 C LEU A 17 -2.880 4.205 1.053 1.00 0.00 C ATOM 217 O LEU A 17 -3.445 3.285 1.644 1.00 0.00 O ATOM 218 CB LEU A 17 -4.886 5.105 -0.140 1.00 0.00 C ATOM 219 CG LEU A 17 -5.585 5.562 -1.420 1.00 0.00 C ATOM 220 CD1 LEU A 17 -7.052 5.858 -1.151 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.890 6.786 -2.000 1.00 0.00 C ATOM 0 H LEU A 17 -3.736 2.841 -1.153 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.838 5.604 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.428 4.248 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.964 5.904 0.598 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.526 4.755 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.533 6.182 -2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.543 4.957 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.133 6.647 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.401 7.097 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.917 7.598 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.854 6.540 -2.232 1.00 0.00 H new ATOM 233 N ALA A 18 -1.790 4.805 1.522 1.00 0.00 N ATOM 234 CA ALA A 18 -1.185 4.409 2.787 1.00 0.00 C ATOM 235 C ALA A 18 -1.671 5.295 3.929 1.00 0.00 C ATOM 236 O ALA A 18 -1.649 6.521 3.828 1.00 0.00 O ATOM 237 CB ALA A 18 0.333 4.461 2.685 1.00 0.00 C ATOM 0 H ALA A 18 -1.309 5.567 1.044 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.489 3.385 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.772 4.163 3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.669 3.781 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.647 5.476 2.443 1.00 0.00 H new ATOM 343 N LEU A 25 -6.076 8.555 4.964 1.00 0.00 N ATOM 344 CA LEU A 25 -5.387 7.844 3.893 1.00 0.00 C ATOM 345 C LEU A 25 -4.494 8.790 3.097 1.00 0.00 C ATOM 346 O LEU A 25 -4.900 9.901 2.753 1.00 0.00 O ATOM 347 CB LEU A 25 -6.401 7.178 2.961 1.00 0.00 C ATOM 348 CG LEU A 25 -7.137 5.963 3.528 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.109 5.401 2.502 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.145 4.895 3.966 1.00 0.00 C ATOM 0 HA LEU A 25 -4.760 7.076 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.141 7.923 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.883 6.872 2.052 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.706 6.282 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.623 4.537 2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.840 6.165 2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.561 5.098 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.686 4.038 4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.549 4.579 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.489 5.302 4.735 1.00 0.00 H new ATOM 362 N TYR A 26 -3.277 8.343 2.807 1.00 0.00 N ATOM 363 CA TYR A 26 -2.326 9.150 2.052 1.00 0.00 C ATOM 364 C TYR A 26 -1.983 8.486 0.722 1.00 0.00 C ATOM 365 O TYR A 26 -2.008 7.260 0.602 1.00 0.00 O ATOM 366 CB TYR A 26 -1.052 9.371 2.868 1.00 0.00 C ATOM 367 CG TYR A 26 -1.238 10.309 4.040 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.277 10.126 4.944 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.374 11.378 4.243 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.451 10.981 6.015 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.540 12.237 5.312 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.580 12.035 6.195 1.00 0.00 C ATOM 373 OH TYR A 26 -1.749 12.888 7.261 1.00 0.00 O ATOM 0 H TYR A 26 -2.926 7.426 3.083 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.790 10.115 1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.695 8.409 3.236 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.276 9.770 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.960 9.301 4.807 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.441 11.540 3.553 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.265 10.825 6.708 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.141 13.063 5.456 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.051 13.576 7.244 1.00 0.00 H new ATOM 383 N LEU A 27 -1.662 9.304 -0.274 1.00 0.00 N ATOM 384 CA LEU A 27 -1.312 8.798 -1.597 1.00 0.00 C ATOM 385 C LEU A 27 0.076 8.165 -1.589 1.00 0.00 C ATOM 386 O LEU A 27 1.073 8.835 -1.321 1.00 0.00 O ATOM 387 CB LEU A 27 -1.364 9.927 -2.627 1.00 0.00 C ATOM 388 CG LEU A 27 -1.673 9.510 -4.065 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.156 10.704 -4.875 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.447 8.884 -4.714 1.00 0.00 C ATOM 0 H LEU A 27 -1.637 10.320 -0.191 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.038 8.032 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.118 10.647 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.405 10.444 -2.618 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.469 8.765 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.371 10.388 -5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.061 11.109 -4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.382 11.472 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.685 8.593 -5.737 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.369 9.607 -4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.145 8.003 -4.147 1.00 0.00 H new ATOM 402 N GLY A 28 0.133 6.870 -1.885 1.00 0.00 N ATOM 403 CA GLY A 28 1.403 6.169 -1.908 1.00 0.00 C ATOM 404 C GLY A 28 1.526 5.230 -3.091 1.00 0.00 C ATOM 405 O GLY A 28 0.523 4.744 -3.615 1.00 0.00 O ATOM 0 H GLY A 28 -0.678 6.294 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.215 6.896 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.518 5.602 -0.984 1.00 0.00 H new ATOM 409 N THR A 29 2.759 4.972 -3.515 1.00 0.00 N ATOM 410 CA THR A 29 3.010 4.087 -4.646 1.00 0.00 C ATOM 411 C THR A 29 3.806 2.860 -4.217 1.00 0.00 C ATOM 412 O THR A 29 4.830 2.978 -3.543 1.00 0.00 O ATOM 413 CB THR A 29 3.772 4.814 -5.770 1.00 0.00 C ATOM 414 OG1 THR A 29 2.960 5.858 -6.318 1.00 0.00 O ATOM 415 CG2 THR A 29 4.168 3.842 -6.871 1.00 0.00 C ATOM 0 H THR A 29 3.600 5.364 -3.092 1.00 0.00 H new ATOM 0 HA THR A 29 2.037 3.771 -5.023 1.00 0.00 H new ATOM 0 HB THR A 29 4.678 5.245 -5.344 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.453 6.316 -7.031 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.705 4.378 -7.654 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.811 3.065 -6.457 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.273 3.385 -7.293 1.00 0.00 H new ATOM 423 N ILE A 30 3.331 1.684 -4.613 1.00 0.00 N ATOM 424 CA ILE A 30 4.001 0.436 -4.271 1.00 0.00 C ATOM 425 C ILE A 30 5.378 0.355 -4.921 1.00 0.00 C ATOM 426 O ILE A 30 5.495 0.163 -6.132 1.00 0.00 O ATOM 427 CB ILE A 30 3.169 -0.786 -4.703 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.781 -0.739 -4.061 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.887 -2.074 -4.330 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.811 -0.824 -2.551 1.00 0.00 C ATOM 0 H ILE A 30 2.485 1.570 -5.171 1.00 0.00 H new ATOM 0 HA ILE A 30 4.113 0.425 -3.187 1.00 0.00 H new ATOM 0 HB ILE A 30 3.049 -0.760 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.285 0.186 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.181 -1.561 -4.451 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.287 -2.929 -4.642 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.855 -2.109 -4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.035 -2.109 -3.251 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.793 -0.785 -2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.278 -1.761 -2.249 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.384 0.013 -2.151 1.00 0.00 H new ATOM 442 N LYS A 31 6.419 0.500 -4.109 1.00 0.00 N ATOM 443 CA LYS A 31 7.790 0.440 -4.602 1.00 0.00 C ATOM 444 C LYS A 31 8.363 -0.965 -4.447 1.00 0.00 C ATOM 445 O LYS A 31 9.033 -1.476 -5.344 1.00 0.00 O ATOM 446 CB LYS A 31 8.667 1.447 -3.855 1.00 0.00 C ATOM 447 CG LYS A 31 7.986 2.782 -3.608 1.00 0.00 C ATOM 448 CD LYS A 31 7.614 3.467 -4.913 1.00 0.00 C ATOM 449 CE LYS A 31 8.759 4.315 -5.444 1.00 0.00 C ATOM 450 NZ LYS A 31 9.896 3.478 -5.918 1.00 0.00 N ATOM 0 H LYS A 31 6.339 0.660 -3.105 1.00 0.00 H new ATOM 0 HA LYS A 31 7.780 0.693 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.964 1.018 -2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.580 1.615 -4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.089 2.629 -3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.648 3.429 -3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.342 2.716 -5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.736 4.095 -4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.400 4.938 -6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.106 4.989 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.372 3.955 -6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.573 3.340 -5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.539 2.554 -6.234 1.00 0.00 H new ATOM 464 N LYS A 32 8.096 -1.585 -3.302 1.00 0.00 N ATOM 465 CA LYS A 32 8.582 -2.932 -3.029 1.00 0.00 C ATOM 466 C LYS A 32 7.544 -3.739 -2.256 1.00 0.00 C ATOM 467 O LYS A 32 6.719 -3.179 -1.534 1.00 0.00 O ATOM 468 CB LYS A 32 9.891 -2.873 -2.238 1.00 0.00 C ATOM 469 CG LYS A 32 10.741 -4.124 -2.373 1.00 0.00 C ATOM 470 CD LYS A 32 11.724 -4.258 -1.222 1.00 0.00 C ATOM 471 CE LYS A 32 13.001 -3.476 -1.486 1.00 0.00 C ATOM 472 NZ LYS A 32 13.957 -3.575 -0.349 1.00 0.00 N ATOM 0 H LYS A 32 7.545 -1.175 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 32 8.763 -3.427 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.470 -2.013 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.662 -2.712 -1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.095 -5.002 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.286 -4.094 -3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.260 -3.900 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.965 -5.310 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.475 -3.851 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.755 -2.429 -1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.814 -3.029 -0.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.514 -3.194 0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.211 -4.572 -0.195 1.00 0.00 H new ATOM 486 N VAL A 33 7.592 -5.058 -2.411 1.00 0.00 N ATOM 487 CA VAL A 33 6.657 -5.943 -1.726 1.00 0.00 C ATOM 488 C VAL A 33 7.382 -7.129 -1.099 1.00 0.00 C ATOM 489 O VAL A 33 7.919 -7.984 -1.804 1.00 0.00 O ATOM 490 CB VAL A 33 5.573 -6.467 -2.686 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.202 -6.974 -3.976 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.753 -7.560 -2.018 1.00 0.00 C ATOM 0 H VAL A 33 8.268 -5.538 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 33 6.182 -5.355 -0.941 1.00 0.00 H new ATOM 0 HB VAL A 33 4.904 -5.643 -2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.421 -7.340 -4.642 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.741 -6.161 -4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.895 -7.784 -3.749 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.992 -7.919 -2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.407 -8.386 -1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.272 -7.160 -1.126 1.00 0.00 H new ATOM 502 N ASP A 34 7.393 -7.174 0.228 1.00 0.00 N ATOM 503 CA ASP A 34 8.051 -8.256 0.951 1.00 0.00 C ATOM 504 C ASP A 34 7.025 -9.235 1.515 1.00 0.00 C ATOM 505 O ASP A 34 6.008 -8.828 2.076 1.00 0.00 O ATOM 506 CB ASP A 34 8.913 -7.693 2.082 1.00 0.00 C ATOM 507 CG ASP A 34 10.113 -8.568 2.387 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.846 -8.920 1.439 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.318 -8.902 3.572 1.00 0.00 O ATOM 0 H ASP A 34 6.954 -6.474 0.825 1.00 0.00 H new ATOM 0 HA ASP A 34 8.691 -8.792 0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.255 -6.694 1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.305 -7.589 2.981 1.00 0.00 H new ATOM 514 N SER A 35 7.300 -10.526 1.361 1.00 0.00 N ATOM 515 CA SER A 35 6.399 -11.563 1.851 1.00 0.00 C ATOM 516 C SER A 35 6.799 -12.013 3.252 1.00 0.00 C ATOM 517 O SER A 35 5.949 -12.354 4.073 1.00 0.00 O ATOM 518 CB SER A 35 6.400 -12.760 0.899 1.00 0.00 C ATOM 519 OG SER A 35 7.520 -13.596 1.131 1.00 0.00 O ATOM 0 H SER A 35 8.139 -10.879 0.901 1.00 0.00 H new ATOM 0 HA SER A 35 5.394 -11.144 1.896 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.482 -13.333 1.029 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.413 -12.408 -0.133 1.00 0.00 H new ATOM 0 HG SER A 35 7.496 -14.354 0.511 1.00 0.00 H new ATOM 525 N ALA A 36 8.102 -12.011 3.518 1.00 0.00 N ATOM 526 CA ALA A 36 8.616 -12.417 4.820 1.00 0.00 C ATOM 527 C ALA A 36 7.937 -11.643 5.945 1.00 0.00 C ATOM 528 O ALA A 36 7.294 -12.231 6.815 1.00 0.00 O ATOM 529 CB ALA A 36 10.124 -12.219 4.877 1.00 0.00 C ATOM 0 H ALA A 36 8.820 -11.733 2.849 1.00 0.00 H new ATOM 0 HA ALA A 36 8.393 -13.475 4.957 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.495 -12.526 5.855 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.600 -12.821 4.103 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.359 -11.167 4.714 1.00 0.00 H new ATOM 535 N ARG A 37 8.084 -10.323 5.921 1.00 0.00 N ATOM 536 CA ARG A 37 7.485 -9.469 6.940 1.00 0.00 C ATOM 537 C ARG A 37 6.095 -9.006 6.514 1.00 0.00 C ATOM 538 O ARG A 37 5.467 -8.194 7.192 1.00 0.00 O ATOM 539 CB ARG A 37 8.378 -8.256 7.208 1.00 0.00 C ATOM 540 CG ARG A 37 9.591 -8.570 8.069 1.00 0.00 C ATOM 541 CD ARG A 37 10.431 -7.328 8.322 1.00 0.00 C ATOM 542 NE ARG A 37 11.792 -7.663 8.732 1.00 0.00 N ATOM 543 CZ ARG A 37 12.672 -6.765 9.161 1.00 0.00 C ATOM 544 NH1 ARG A 37 12.335 -5.485 9.236 1.00 0.00 N ATOM 545 NH2 ARG A 37 13.892 -7.147 9.518 1.00 0.00 N ATOM 0 H ARG A 37 8.613 -9.821 5.207 1.00 0.00 H new ATOM 0 HA ARG A 37 7.390 -10.052 7.856 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.715 -7.846 6.256 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.787 -7.481 7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.264 -8.990 9.020 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.200 -9.329 7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.464 -6.722 7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.958 -6.722 9.095 1.00 0.00 H new ATOM 0 HE ARG A 37 12.083 -8.640 8.687 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.398 -5.188 8.964 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.013 -4.798 9.566 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.155 -8.131 9.463 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.567 -6.457 9.847 1.00 0.00 H new ATOM 559 N GLU A 38 5.622 -9.529 5.387 1.00 0.00 N ATOM 560 CA GLU A 38 4.307 -9.168 4.871 1.00 0.00 C ATOM 561 C GLU A 38 4.132 -7.653 4.841 1.00 0.00 C ATOM 562 O GLU A 38 3.173 -7.116 5.396 1.00 0.00 O ATOM 563 CB GLU A 38 3.208 -9.803 5.725 1.00 0.00 C ATOM 564 CG GLU A 38 2.793 -11.187 5.253 1.00 0.00 C ATOM 565 CD GLU A 38 1.886 -11.893 6.242 1.00 0.00 C ATOM 566 OE1 GLU A 38 1.997 -11.610 7.454 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.067 -12.728 5.805 1.00 0.00 O ATOM 0 H GLU A 38 6.130 -10.204 4.814 1.00 0.00 H new ATOM 0 HA GLU A 38 4.228 -9.546 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.554 -9.869 6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.335 -9.150 5.722 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.282 -11.102 4.294 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.684 -11.792 5.087 1.00 0.00 H new ATOM 574 N VAL A 39 5.065 -6.968 4.188 1.00 0.00 N ATOM 575 CA VAL A 39 5.015 -5.514 4.084 1.00 0.00 C ATOM 576 C VAL A 39 5.197 -5.060 2.640 1.00 0.00 C ATOM 577 O VAL A 39 5.327 -5.881 1.732 1.00 0.00 O ATOM 578 CB VAL A 39 6.094 -4.851 4.960 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.259 -5.608 6.269 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.415 -4.773 4.210 1.00 0.00 C ATOM 0 H VAL A 39 5.865 -7.397 3.723 1.00 0.00 H new ATOM 0 HA VAL A 39 4.031 -5.205 4.437 1.00 0.00 H new ATOM 0 HB VAL A 39 5.774 -3.835 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.026 -5.125 6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.314 -5.607 6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.556 -6.636 6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.166 -4.302 4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.743 -5.778 3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.284 -4.183 3.303 1.00 0.00 H new ATOM 590 N CYS A 40 5.207 -3.747 2.436 1.00 0.00 N ATOM 591 CA CYS A 40 5.374 -3.182 1.102 1.00 0.00 C ATOM 592 C CYS A 40 5.967 -1.779 1.176 1.00 0.00 C ATOM 593 O CYS A 40 5.377 -0.874 1.767 1.00 0.00 O ATOM 594 CB CYS A 40 4.032 -3.144 0.370 1.00 0.00 C ATOM 595 SG CYS A 40 3.310 -4.773 0.066 1.00 0.00 S ATOM 0 H CYS A 40 5.101 -3.054 3.177 1.00 0.00 H new ATOM 0 HA CYS A 40 6.064 -3.819 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.329 -2.550 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.165 -2.634 -0.584 1.00 0.00 H new ATOM 0 HG CYS A 40 3.231 -5.428 1.186 1.00 0.00 H new ATOM 601 N LEU A 41 7.139 -1.605 0.574 1.00 0.00 N ATOM 602 CA LEU A 41 7.814 -0.312 0.572 1.00 0.00 C ATOM 603 C LEU A 41 7.096 0.676 -0.342 1.00 0.00 C ATOM 604 O LEU A 41 7.093 0.518 -1.563 1.00 0.00 O ATOM 605 CB LEU A 41 9.268 -0.474 0.126 1.00 0.00 C ATOM 606 CG LEU A 41 10.177 0.734 0.350 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.826 0.667 1.724 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.238 0.813 -0.739 1.00 0.00 C ATOM 0 H LEU A 41 7.641 -2.343 0.081 1.00 0.00 H new ATOM 0 HA LEU A 41 7.794 0.082 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.695 -1.328 0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.276 -0.718 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 41 9.567 1.636 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.469 1.535 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.052 0.660 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.422 -0.242 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.876 1.679 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.844 -0.093 -0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.755 0.910 -1.711 1.00 0.00 H new ATOM 620 N VAL A 42 6.490 1.696 0.257 1.00 0.00 N ATOM 621 CA VAL A 42 5.772 2.712 -0.503 1.00 0.00 C ATOM 622 C VAL A 42 6.451 4.072 -0.381 1.00 0.00 C ATOM 623 O VAL A 42 7.033 4.395 0.654 1.00 0.00 O ATOM 624 CB VAL A 42 4.311 2.837 -0.032 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.570 3.875 -0.860 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.612 1.487 -0.104 1.00 0.00 C ATOM 0 H VAL A 42 6.482 1.841 1.267 1.00 0.00 H new ATOM 0 HA VAL A 42 5.784 2.395 -1.546 1.00 0.00 H new ATOM 0 HB VAL A 42 4.309 3.167 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.539 3.949 -0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.060 4.843 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.579 3.578 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.581 1.593 0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.623 1.126 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.131 0.774 0.537 1.00 0.00 H new ATOM 636 N GLN A 43 6.372 4.864 -1.445 1.00 0.00 N ATOM 637 CA GLN A 43 6.980 6.189 -1.458 1.00 0.00 C ATOM 638 C GLN A 43 5.916 7.277 -1.352 1.00 0.00 C ATOM 639 O GLN A 43 4.788 7.104 -1.816 1.00 0.00 O ATOM 640 CB GLN A 43 7.801 6.385 -2.733 1.00 0.00 C ATOM 641 CG GLN A 43 8.319 7.803 -2.912 1.00 0.00 C ATOM 642 CD GLN A 43 9.151 7.967 -4.168 1.00 0.00 C ATOM 643 OE1 GLN A 43 10.373 8.102 -4.104 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.492 7.955 -5.321 1.00 0.00 N ATOM 0 H GLN A 43 5.893 4.611 -2.309 1.00 0.00 H new ATOM 0 HA GLN A 43 7.640 6.266 -0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.647 5.697 -2.720 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.188 6.120 -3.594 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.475 8.492 -2.947 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.919 8.078 -2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.478 7.841 -5.328 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.999 8.060 -6.200 1.00 0.00 H new ATOM 653 N PHE A 44 6.281 8.397 -0.738 1.00 0.00 N ATOM 654 CA PHE A 44 5.357 9.513 -0.570 1.00 0.00 C ATOM 655 C PHE A 44 5.767 10.695 -1.444 1.00 0.00 C ATOM 656 O PHE A 44 6.907 10.776 -1.900 1.00 0.00 O ATOM 657 CB PHE A 44 5.305 9.943 0.897 1.00 0.00 C ATOM 658 CG PHE A 44 5.035 8.809 1.845 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.969 7.950 1.632 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.848 8.602 2.947 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.718 6.906 2.503 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.603 7.560 3.821 1.00 0.00 C ATOM 663 CZ PHE A 44 4.537 6.710 3.598 1.00 0.00 C ATOM 0 H PHE A 44 7.210 8.556 -0.348 1.00 0.00 H new ATOM 0 HA PHE A 44 4.366 9.181 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.252 10.411 1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.530 10.700 1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.327 8.098 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.683 9.263 3.125 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.883 6.244 2.327 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.244 7.410 4.677 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.344 5.894 4.279 1.00 0.00 H new ATOM 673 N GLU A 45 4.829 11.609 -1.672 1.00 0.00 N ATOM 674 CA GLU A 45 5.093 12.786 -2.491 1.00 0.00 C ATOM 675 C GLU A 45 6.364 13.494 -2.033 1.00 0.00 C ATOM 676 O GLU A 45 6.980 14.241 -2.794 1.00 0.00 O ATOM 677 CB GLU A 45 3.908 13.752 -2.432 1.00 0.00 C ATOM 678 CG GLU A 45 2.609 13.155 -2.948 1.00 0.00 C ATOM 679 CD GLU A 45 1.626 14.211 -3.413 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.912 14.883 -4.426 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.571 14.367 -2.764 1.00 0.00 O ATOM 0 H GLU A 45 3.880 11.557 -1.301 1.00 0.00 H new ATOM 0 HA GLU A 45 5.233 12.456 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.765 14.076 -1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.146 14.642 -3.015 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.827 12.478 -3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.150 12.558 -2.160 1.00 0.00 H new ATOM 688 N ASP A 46 6.750 13.255 -0.785 1.00 0.00 N ATOM 689 CA ASP A 46 7.948 13.870 -0.224 1.00 0.00 C ATOM 690 C ASP A 46 9.150 12.939 -0.358 1.00 0.00 C ATOM 691 O ASP A 46 9.926 12.773 0.582 1.00 0.00 O ATOM 692 CB ASP A 46 7.724 14.225 1.247 1.00 0.00 C ATOM 693 CG ASP A 46 6.629 15.257 1.433 1.00 0.00 C ATOM 694 OD1 ASP A 46 5.579 15.133 0.770 1.00 0.00 O ATOM 695 OD2 ASP A 46 6.823 16.189 2.242 1.00 0.00 O ATOM 0 H ASP A 46 6.251 12.640 -0.142 1.00 0.00 H new ATOM 0 HA ASP A 46 8.154 14.783 -0.783 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.466 13.322 1.800 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.653 14.605 1.672 1.00 0.00 H new ATOM 700 N ASP A 47 9.295 12.335 -1.532 1.00 0.00 N ATOM 701 CA ASP A 47 10.402 11.421 -1.790 1.00 0.00 C ATOM 702 C ASP A 47 10.691 10.559 -0.565 1.00 0.00 C ATOM 703 O ASP A 47 11.813 10.091 -0.375 1.00 0.00 O ATOM 704 CB ASP A 47 11.655 12.203 -2.186 1.00 0.00 C ATOM 705 CG ASP A 47 11.369 13.264 -3.231 1.00 0.00 C ATOM 706 OD1 ASP A 47 10.637 12.963 -4.197 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.877 14.394 -3.083 1.00 0.00 O ATOM 0 H ASP A 47 8.660 12.462 -2.320 1.00 0.00 H new ATOM 0 HA ASP A 47 10.117 10.766 -2.614 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.080 12.675 -1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.405 11.512 -2.570 1.00 0.00 H new ATOM 712 N SER A 48 9.672 10.355 0.263 1.00 0.00 N ATOM 713 CA SER A 48 9.818 9.554 1.472 1.00 0.00 C ATOM 714 C SER A 48 9.487 8.090 1.197 1.00 0.00 C ATOM 715 O SER A 48 8.321 7.723 1.056 1.00 0.00 O ATOM 716 CB SER A 48 8.911 10.094 2.580 1.00 0.00 C ATOM 717 OG SER A 48 9.543 11.145 3.290 1.00 0.00 O ATOM 0 H SER A 48 8.736 10.734 0.119 1.00 0.00 H new ATOM 0 HA SER A 48 10.856 9.619 1.798 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.977 10.453 2.147 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.654 9.289 3.268 1.00 0.00 H new ATOM 0 HG SER A 48 9.813 11.848 2.662 1.00 0.00 H new ATOM 723 N GLN A 49 10.522 7.260 1.123 1.00 0.00 N ATOM 724 CA GLN A 49 10.342 5.836 0.864 1.00 0.00 C ATOM 725 C GLN A 49 10.596 5.017 2.125 1.00 0.00 C ATOM 726 O GLN A 49 11.704 5.014 2.663 1.00 0.00 O ATOM 727 CB GLN A 49 11.280 5.377 -0.254 1.00 0.00 C ATOM 728 CG GLN A 49 11.422 6.386 -1.382 1.00 0.00 C ATOM 729 CD GLN A 49 12.434 5.956 -2.426 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.967 4.848 -2.371 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.705 6.834 -3.385 1.00 0.00 N ATOM 0 H GLN A 49 11.494 7.548 1.239 1.00 0.00 H new ATOM 0 HA GLN A 49 9.310 5.677 0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.264 5.176 0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.911 4.437 -0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.453 6.531 -1.859 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.720 7.349 -0.968 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.240 7.742 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.379 6.601 -4.115 1.00 0.00 H new ATOM 740 N PHE A 50 9.563 4.324 2.592 1.00 0.00 N ATOM 741 CA PHE A 50 9.674 3.501 3.791 1.00 0.00 C ATOM 742 C PHE A 50 8.911 2.191 3.625 1.00 0.00 C ATOM 743 O PHE A 50 8.260 1.964 2.604 1.00 0.00 O ATOM 744 CB PHE A 50 9.143 4.263 5.008 1.00 0.00 C ATOM 745 CG PHE A 50 9.732 3.798 6.309 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.032 4.129 6.655 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.984 3.030 7.188 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.576 3.702 7.851 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.523 2.600 8.386 1.00 0.00 C ATOM 750 CZ PHE A 50 10.820 2.937 8.718 1.00 0.00 C ATOM 0 H PHE A 50 8.640 4.316 2.159 1.00 0.00 H new ATOM 0 HA PHE A 50 10.728 3.269 3.946 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.353 5.325 4.882 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.059 4.155 5.050 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.627 4.728 5.982 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.968 2.765 6.934 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.591 3.966 8.108 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.930 2.001 9.062 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.243 2.603 9.654 1.00 0.00 H new ATOM 760 N LEU A 51 8.996 1.331 4.634 1.00 0.00 N ATOM 761 CA LEU A 51 8.314 0.042 4.600 1.00 0.00 C ATOM 762 C LEU A 51 6.928 0.142 5.229 1.00 0.00 C ATOM 763 O LEU A 51 6.795 0.393 6.427 1.00 0.00 O ATOM 764 CB LEU A 51 9.143 -1.015 5.332 1.00 0.00 C ATOM 765 CG LEU A 51 10.186 -1.751 4.490 1.00 0.00 C ATOM 766 CD1 LEU A 51 10.999 -2.699 5.357 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.516 -2.508 3.353 1.00 0.00 C ATOM 0 H LEU A 51 9.530 1.503 5.486 1.00 0.00 H new ATOM 0 HA LEU A 51 8.199 -0.253 3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.653 -0.534 6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.462 -1.752 5.757 1.00 0.00 H new ATOM 0 HG LEU A 51 10.863 -1.014 4.059 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.736 -3.214 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.509 -2.132 6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.335 -3.431 5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.273 -3.026 2.764 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.815 -3.235 3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.978 -1.806 2.716 1.00 0.00 H new ATOM 779 N VAL A 52 5.898 -0.057 4.413 1.00 0.00 N ATOM 780 CA VAL A 52 4.521 0.007 4.890 1.00 0.00 C ATOM 781 C VAL A 52 3.880 -1.375 4.907 1.00 0.00 C ATOM 782 O VAL A 52 3.782 -2.039 3.874 1.00 0.00 O ATOM 783 CB VAL A 52 3.668 0.947 4.017 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.280 1.117 4.614 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.357 2.293 3.853 1.00 0.00 C ATOM 0 H VAL A 52 5.991 -0.264 3.419 1.00 0.00 H new ATOM 0 HA VAL A 52 4.556 0.399 5.906 1.00 0.00 H new ATOM 0 HB VAL A 52 3.559 0.499 3.029 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.692 1.784 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.788 0.146 4.673 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.364 1.543 5.614 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.740 2.944 3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.499 2.751 4.832 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.326 2.150 3.376 1.00 0.00 H new ATOM 795 N LEU A 53 3.443 -1.805 6.085 1.00 0.00 N ATOM 796 CA LEU A 53 2.809 -3.110 6.238 1.00 0.00 C ATOM 797 C LEU A 53 1.756 -3.333 5.157 1.00 0.00 C ATOM 798 O LEU A 53 1.360 -2.398 4.461 1.00 0.00 O ATOM 799 CB LEU A 53 2.170 -3.230 7.622 1.00 0.00 C ATOM 800 CG LEU A 53 3.131 -3.191 8.811 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.394 -2.795 10.081 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.817 -4.538 8.987 1.00 0.00 C ATOM 0 H LEU A 53 3.516 -1.269 6.949 1.00 0.00 H new ATOM 0 HA LEU A 53 3.578 -3.875 6.133 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.448 -2.422 7.738 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.612 -4.165 7.662 1.00 0.00 H new ATOM 0 HG LEU A 53 3.896 -2.440 8.611 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.094 -2.773 10.916 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.952 -1.807 9.952 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.607 -3.521 10.286 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.497 -4.492 9.838 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.066 -5.308 9.164 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.380 -4.780 8.085 1.00 0.00 H new ATOM 814 N TRP A 54 1.305 -4.575 5.026 1.00 0.00 N ATOM 815 CA TRP A 54 0.295 -4.920 4.031 1.00 0.00 C ATOM 816 C TRP A 54 -1.066 -4.355 4.420 1.00 0.00 C ATOM 817 O TRP A 54 -1.771 -3.780 3.590 1.00 0.00 O ATOM 818 CB TRP A 54 0.205 -6.439 3.872 1.00 0.00 C ATOM 819 CG TRP A 54 1.274 -7.009 2.991 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.386 -6.364 2.529 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.331 -8.338 2.463 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.131 -7.212 1.746 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.506 -8.430 1.690 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.506 -9.461 2.569 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.872 -9.599 1.029 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.871 -10.620 1.911 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.045 -10.683 1.150 1.00 0.00 C ATOM 0 H TRP A 54 1.622 -5.360 5.595 1.00 0.00 H new ATOM 0 HA TRP A 54 0.592 -4.479 3.079 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.269 -6.904 4.856 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.771 -6.697 3.460 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.642 -5.338 2.747 1.00 0.00 H new ATOM 0 HE1 TRP A 54 4.007 -6.974 1.282 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.401 -9.424 3.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.777 -9.649 0.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.240 -11.493 1.985 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.303 -11.604 0.649 1.00 0.00 H new ATOM 838 N LYS A 55 -1.432 -4.521 5.687 1.00 0.00 N ATOM 839 CA LYS A 55 -2.709 -4.027 6.186 1.00 0.00 C ATOM 840 C LYS A 55 -2.759 -2.503 6.136 1.00 0.00 C ATOM 841 O LYS A 55 -3.650 -1.922 5.515 1.00 0.00 O ATOM 842 CB LYS A 55 -2.940 -4.508 7.620 1.00 0.00 C ATOM 843 CG LYS A 55 -1.813 -4.148 8.572 1.00 0.00 C ATOM 844 CD LYS A 55 -1.843 -5.008 9.824 1.00 0.00 C ATOM 845 CE LYS A 55 -0.724 -4.636 10.784 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.961 -5.179 12.150 1.00 0.00 N ATOM 0 H LYS A 55 -0.861 -4.995 6.387 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.498 -4.421 5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.870 -4.079 7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.068 -5.590 7.615 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.855 -4.273 8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.892 -3.097 8.850 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.805 -4.892 10.323 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.752 -6.058 9.547 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.224 -5.016 10.402 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.635 -3.551 10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.176 -4.903 12.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.852 -4.797 12.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.020 -6.216 12.106 1.00 0.00 H new ATOM 860 N ASP A 56 -1.798 -1.862 6.792 1.00 0.00 N ATOM 861 CA ASP A 56 -1.732 -0.405 6.820 1.00 0.00 C ATOM 862 C ASP A 56 -2.047 0.179 5.447 1.00 0.00 C ATOM 863 O ASP A 56 -2.542 1.302 5.338 1.00 0.00 O ATOM 864 CB ASP A 56 -0.347 0.054 7.279 1.00 0.00 C ATOM 865 CG ASP A 56 -0.030 -0.385 8.695 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.175 -1.590 8.989 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.362 0.477 9.509 1.00 0.00 O ATOM 0 H ASP A 56 -1.054 -2.328 7.311 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.479 -0.044 7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.408 -0.345 6.601 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.289 1.141 7.217 1.00 0.00 H new ATOM 872 N ILE A 57 -1.756 -0.588 4.402 1.00 0.00 N ATOM 873 CA ILE A 57 -2.008 -0.146 3.036 1.00 0.00 C ATOM 874 C ILE A 57 -3.473 -0.337 2.658 1.00 0.00 C ATOM 875 O ILE A 57 -4.056 -1.392 2.905 1.00 0.00 O ATOM 876 CB ILE A 57 -1.126 -0.904 2.027 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.354 -0.652 2.320 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.469 -0.485 0.605 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.258 -1.784 1.884 1.00 0.00 C ATOM 0 H ILE A 57 -1.345 -1.519 4.475 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.760 0.915 2.997 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.320 -1.972 2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.665 0.264 1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.481 -0.488 3.390 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.837 -1.029 -0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.516 -0.711 0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.300 0.586 0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.292 -1.536 2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.974 -2.698 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.160 -1.934 0.809 1.00 0.00 H new ATOM 891 N SER A 58 -4.062 0.691 2.056 1.00 0.00 N ATOM 892 CA SER A 58 -5.460 0.638 1.645 1.00 0.00 C ATOM 893 C SER A 58 -5.581 0.663 0.124 1.00 0.00 C ATOM 894 O SER A 58 -4.825 1.339 -0.573 1.00 0.00 O ATOM 895 CB SER A 58 -6.236 1.810 2.248 1.00 0.00 C ATOM 896 OG SER A 58 -7.608 1.488 2.403 1.00 0.00 O ATOM 0 H SER A 58 -3.593 1.571 1.842 1.00 0.00 H new ATOM 0 HA SER A 58 -5.885 -0.297 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.809 2.073 3.216 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.135 2.686 1.607 1.00 0.00 H new ATOM 0 HG SER A 58 -7.696 0.703 2.984 1.00 0.00 H new ATOM 902 N PRO A 59 -6.555 -0.094 -0.403 1.00 0.00 N ATOM 903 CA PRO A 59 -6.799 -0.176 -1.847 1.00 0.00 C ATOM 904 C PRO A 59 -7.364 1.121 -2.414 1.00 0.00 C ATOM 905 O PRO A 59 -8.415 1.593 -1.981 1.00 0.00 O ATOM 906 CB PRO A 59 -7.825 -1.305 -1.969 1.00 0.00 C ATOM 907 CG PRO A 59 -8.522 -1.328 -0.652 1.00 0.00 C ATOM 908 CD PRO A 59 -7.493 -0.926 0.368 1.00 0.00 C ATOM 0 HA PRO A 59 -5.881 -0.354 -2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.524 -1.118 -2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.341 -2.259 -2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.367 -0.640 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.918 -2.321 -0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.940 -0.369 1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.997 -1.794 0.802 1.00 0.00 H new