USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 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= -1.68! K(o=-3.4!,f=0.39) USER MOD Set 1.2: A 49 GLN : amide:sc= -1.73! K(o=-3.4!,f=-0.87) USER MOD Single : A 14 GLN : amide:sc= -0.278 K(o=-0.28,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+ 151:sc= -0.609 (180deg=-1.83!) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc=-0.00819 (180deg=-0.133) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 59:sc= 0.039 USER MOD Single : A 48 SER OG : rot 52:sc= 0.325 USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= -2.4! (180deg=-2.54!) USER MOD Single : A 58 SER OG : rot -169:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.360 -5.278 -4.136 1.00 0.00 N ATOM 105 CA LEU A 10 -0.243 -4.422 -3.752 1.00 0.00 C ATOM 106 C LEU A 10 1.030 -4.821 -4.492 1.00 0.00 C ATOM 107 O LEU A 10 2.061 -5.085 -3.875 1.00 0.00 O ATOM 108 CB LEU A 10 -0.013 -4.496 -2.242 1.00 0.00 C ATOM 109 CG LEU A 10 -1.048 -3.785 -1.369 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.437 -4.355 -1.617 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.677 -3.902 0.102 1.00 0.00 C ATOM 0 HA LEU A 10 -0.493 -3.397 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.019 -5.546 -1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.968 -4.075 -2.023 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.057 -2.729 -1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.161 -3.837 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.705 -4.219 -2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.442 -5.418 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.425 -3.390 0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.639 -4.954 0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.299 -3.446 0.269 1.00 0.00 H new ATOM 123 N TRP A 11 0.949 -4.863 -5.817 1.00 0.00 N ATOM 124 CA TRP A 11 2.095 -5.228 -6.641 1.00 0.00 C ATOM 125 C TRP A 11 2.944 -4.004 -6.966 1.00 0.00 C ATOM 126 O TRP A 11 2.453 -2.876 -6.953 1.00 0.00 O ATOM 127 CB TRP A 11 1.627 -5.897 -7.935 1.00 0.00 C ATOM 128 CG TRP A 11 0.840 -4.984 -8.824 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.234 -3.768 -9.306 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.477 -5.213 -9.338 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.241 -3.227 -10.087 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.818 -4.094 -10.123 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.400 -6.254 -9.212 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.043 -3.990 -10.777 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.616 -6.149 -9.861 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.928 -5.025 -10.636 1.00 0.00 C ATOM 0 H TRP A 11 0.102 -4.649 -6.343 1.00 0.00 H new ATOM 0 HA TRP A 11 2.707 -5.932 -6.077 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.496 -6.264 -8.481 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.017 -6.765 -7.687 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.186 -3.300 -9.103 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.286 -2.326 -10.563 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.168 -7.126 -8.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.286 -3.124 -11.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.338 -6.947 -9.769 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.886 -4.974 -11.132 1.00 0.00 H new ATOM 147 N GLU A 12 4.221 -4.235 -7.258 1.00 0.00 N ATOM 148 CA GLU A 12 5.137 -3.149 -7.586 1.00 0.00 C ATOM 149 C GLU A 12 4.587 -2.299 -8.728 1.00 0.00 C ATOM 150 O GLU A 12 4.270 -2.812 -9.800 1.00 0.00 O ATOM 151 CB GLU A 12 6.510 -3.708 -7.967 1.00 0.00 C ATOM 152 CG GLU A 12 7.352 -4.121 -6.771 1.00 0.00 C ATOM 153 CD GLU A 12 8.821 -4.268 -7.115 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.417 -3.284 -7.604 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.376 -5.365 -6.897 1.00 0.00 O ATOM 0 H GLU A 12 4.644 -5.163 -7.274 1.00 0.00 H new ATOM 0 HA GLU A 12 5.242 -2.517 -6.704 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.374 -4.570 -8.620 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.053 -2.957 -8.541 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.240 -3.380 -5.980 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.978 -5.066 -6.377 1.00 0.00 H new ATOM 162 N GLY A 13 4.478 -0.996 -8.488 1.00 0.00 N ATOM 163 CA GLY A 13 3.966 -0.095 -9.505 1.00 0.00 C ATOM 164 C GLY A 13 2.454 0.011 -9.477 1.00 0.00 C ATOM 165 O GLY A 13 1.806 0.005 -10.523 1.00 0.00 O ATOM 0 H GLY A 13 4.735 -0.548 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.399 0.895 -9.361 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.285 -0.442 -10.488 1.00 0.00 H new ATOM 169 N GLN A 14 1.891 0.106 -8.276 1.00 0.00 N ATOM 170 CA GLN A 14 0.445 0.211 -8.118 1.00 0.00 C ATOM 171 C GLN A 14 0.081 1.375 -7.202 1.00 0.00 C ATOM 172 O GLN A 14 0.534 1.443 -6.059 1.00 0.00 O ATOM 173 CB GLN A 14 -0.123 -1.093 -7.555 1.00 0.00 C ATOM 174 CG GLN A 14 -1.527 -0.950 -6.989 1.00 0.00 C ATOM 175 CD GLN A 14 -2.325 -2.236 -7.077 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.718 -2.662 -8.164 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.570 -2.861 -5.932 1.00 0.00 N ATOM 0 H GLN A 14 2.413 0.112 -7.400 1.00 0.00 H new ATOM 0 HA GLN A 14 0.009 0.395 -9.100 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.133 -1.846 -8.343 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.540 -1.460 -6.772 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.464 -0.636 -5.947 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.054 -0.162 -7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.225 -2.472 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.103 -3.730 -5.930 1.00 0.00 H new ATOM 186 N ASP A 15 -0.737 2.289 -7.711 1.00 0.00 N ATOM 187 CA ASP A 15 -1.163 3.450 -6.939 1.00 0.00 C ATOM 188 C ASP A 15 -2.090 3.036 -5.801 1.00 0.00 C ATOM 189 O ASP A 15 -3.250 2.691 -6.026 1.00 0.00 O ATOM 190 CB ASP A 15 -1.867 4.462 -7.845 1.00 0.00 C ATOM 191 CG ASP A 15 -0.953 5.006 -8.925 1.00 0.00 C ATOM 192 OD1 ASP A 15 0.018 5.712 -8.581 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.209 4.726 -10.115 1.00 0.00 O ATOM 0 H ASP A 15 -1.119 2.248 -8.656 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.276 3.915 -6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.732 3.989 -8.310 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.242 5.288 -7.240 1.00 0.00 H new ATOM 198 N VAL A 16 -1.570 3.071 -4.578 1.00 0.00 N ATOM 199 CA VAL A 16 -2.351 2.700 -3.404 1.00 0.00 C ATOM 200 C VAL A 16 -2.453 3.861 -2.422 1.00 0.00 C ATOM 201 O VAL A 16 -1.871 4.925 -2.638 1.00 0.00 O ATOM 202 CB VAL A 16 -1.738 1.484 -2.684 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.447 0.367 -3.674 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.476 1.889 -1.938 1.00 0.00 C ATOM 0 H VAL A 16 -0.611 3.353 -4.375 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.349 2.439 -3.757 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.460 1.112 -1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.014 -0.483 -3.147 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.374 0.060 -4.159 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.744 0.722 -4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.056 1.018 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.252 2.287 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.719 2.653 -1.199 1.00 0.00 H new ATOM 214 N LEU A 17 -3.195 3.650 -1.340 1.00 0.00 N ATOM 215 CA LEU A 17 -3.373 4.679 -0.322 1.00 0.00 C ATOM 216 C LEU A 17 -2.882 4.191 1.038 1.00 0.00 C ATOM 217 O LEU A 17 -3.489 3.312 1.649 1.00 0.00 O ATOM 218 CB LEU A 17 -4.845 5.084 -0.230 1.00 0.00 C ATOM 219 CG LEU A 17 -5.513 5.490 -1.544 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.972 5.852 -1.312 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.768 6.653 -2.184 1.00 0.00 C ATOM 0 H LEU A 17 -3.683 2.776 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.781 5.547 -0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.404 4.251 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.929 5.916 0.469 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.475 4.641 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.431 6.138 -2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.499 4.992 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.033 6.686 -0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.257 6.929 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.774 7.506 -1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.738 6.358 -2.387 1.00 0.00 H new ATOM 233 N ALA A 18 -1.781 4.769 1.506 1.00 0.00 N ATOM 234 CA ALA A 18 -1.211 4.396 2.795 1.00 0.00 C ATOM 235 C ALA A 18 -1.679 5.342 3.896 1.00 0.00 C ATOM 236 O ALA A 18 -1.589 6.562 3.760 1.00 0.00 O ATOM 237 CB ALA A 18 0.308 4.385 2.717 1.00 0.00 C ATOM 0 H ALA A 18 -1.266 5.498 1.012 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.558 3.393 3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.720 4.105 3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.628 3.664 1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.666 5.378 2.444 1.00 0.00 H new ATOM 343 N LEU A 25 -6.123 8.345 4.899 1.00 0.00 N ATOM 344 CA LEU A 25 -5.385 7.680 3.832 1.00 0.00 C ATOM 345 C LEU A 25 -4.628 8.694 2.980 1.00 0.00 C ATOM 346 O LEU A 25 -5.168 9.736 2.611 1.00 0.00 O ATOM 347 CB LEU A 25 -6.339 6.869 2.953 1.00 0.00 C ATOM 348 CG LEU A 25 -7.210 5.843 3.678 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.176 5.182 2.706 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.344 4.798 4.365 1.00 0.00 C ATOM 0 HA LEU A 25 -4.662 7.005 4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.993 7.563 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.751 6.348 2.198 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.791 6.362 4.440 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.788 4.455 3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.820 5.940 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.613 4.677 1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.981 4.076 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.736 4.283 3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.693 5.285 5.091 1.00 0.00 H new ATOM 362 N TYR A 26 -3.375 8.379 2.669 1.00 0.00 N ATOM 363 CA TYR A 26 -2.544 9.263 1.860 1.00 0.00 C ATOM 364 C TYR A 26 -2.158 8.594 0.545 1.00 0.00 C ATOM 365 O TYR A 26 -2.167 7.368 0.431 1.00 0.00 O ATOM 366 CB TYR A 26 -1.284 9.660 2.632 1.00 0.00 C ATOM 367 CG TYR A 26 -1.548 10.624 3.767 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.542 10.370 4.704 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.803 11.789 3.902 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.787 11.248 5.742 1.00 0.00 C ATOM 371 CE2 TYR A 26 -1.040 12.672 4.938 1.00 0.00 C ATOM 372 CZ TYR A 26 -2.033 12.397 5.855 1.00 0.00 C ATOM 373 OH TYR A 26 -2.273 13.274 6.888 1.00 0.00 O ATOM 0 H TYR A 26 -2.913 7.519 2.965 1.00 0.00 H new ATOM 0 HA TYR A 26 -3.122 10.159 1.635 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.815 8.761 3.032 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.572 10.111 1.941 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.133 9.470 4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.026 12.008 3.185 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.565 11.036 6.461 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.451 13.573 5.029 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.655 14.032 6.824 1.00 0.00 H new ATOM 383 N LEU A 27 -1.818 9.409 -0.448 1.00 0.00 N ATOM 384 CA LEU A 27 -1.427 8.899 -1.758 1.00 0.00 C ATOM 385 C LEU A 27 -0.045 8.255 -1.701 1.00 0.00 C ATOM 386 O LEU A 27 0.946 8.916 -1.394 1.00 0.00 O ATOM 387 CB LEU A 27 -1.435 10.027 -2.790 1.00 0.00 C ATOM 388 CG LEU A 27 -1.685 9.609 -4.239 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.834 10.833 -5.130 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.558 8.718 -4.739 1.00 0.00 C ATOM 0 H LEU A 27 -1.805 10.426 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.150 8.139 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.200 10.749 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.476 10.543 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.615 9.041 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.011 10.516 -6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.676 11.434 -4.785 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.922 11.428 -5.086 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.753 8.430 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.386 9.261 -4.685 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.498 7.824 -4.118 1.00 0.00 H new ATOM 402 N GLY A 28 0.012 6.961 -2.002 1.00 0.00 N ATOM 403 CA GLY A 28 1.278 6.251 -1.982 1.00 0.00 C ATOM 404 C GLY A 28 1.435 5.313 -3.162 1.00 0.00 C ATOM 405 O GLY A 28 0.448 4.876 -3.755 1.00 0.00 O ATOM 0 H GLY A 28 -0.795 6.392 -2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.095 6.972 -1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.357 5.681 -1.056 1.00 0.00 H new ATOM 409 N THR A 29 2.681 5.002 -3.507 1.00 0.00 N ATOM 410 CA THR A 29 2.964 4.113 -4.626 1.00 0.00 C ATOM 411 C THR A 29 3.754 2.891 -4.171 1.00 0.00 C ATOM 412 O THR A 29 4.694 3.006 -3.383 1.00 0.00 O ATOM 413 CB THR A 29 3.754 4.837 -5.733 1.00 0.00 C ATOM 414 OG1 THR A 29 2.936 5.843 -6.340 1.00 0.00 O ATOM 415 CG2 THR A 29 4.226 3.853 -6.793 1.00 0.00 C ATOM 0 H THR A 29 3.510 5.353 -3.027 1.00 0.00 H new ATOM 0 HA THR A 29 2.002 3.793 -5.026 1.00 0.00 H new ATOM 0 HB THR A 29 4.628 5.304 -5.279 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.446 6.300 -7.041 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.781 4.387 -7.564 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.872 3.105 -6.333 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.363 3.361 -7.242 1.00 0.00 H new ATOM 423 N ILE A 30 3.367 1.722 -4.671 1.00 0.00 N ATOM 424 CA ILE A 30 4.041 0.480 -4.317 1.00 0.00 C ATOM 425 C ILE A 30 5.433 0.413 -4.936 1.00 0.00 C ATOM 426 O ILE A 30 5.580 0.208 -6.141 1.00 0.00 O ATOM 427 CB ILE A 30 3.231 -0.749 -4.770 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.831 -0.719 -4.154 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.956 -2.032 -4.389 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.829 -0.875 -2.649 1.00 0.00 C ATOM 0 H ILE A 30 2.590 1.610 -5.322 1.00 0.00 H new ATOM 0 HA ILE A 30 4.128 0.468 -3.231 1.00 0.00 H new ATOM 0 HB ILE A 30 3.131 -0.720 -5.855 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.349 0.223 -4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.232 -1.516 -4.595 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.371 -2.891 -4.716 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.934 -2.054 -4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.084 -2.070 -3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.803 -0.844 -2.281 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.282 -1.830 -2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.400 -0.063 -2.198 1.00 0.00 H new ATOM 442 N LYS A 31 6.454 0.586 -4.103 1.00 0.00 N ATOM 443 CA LYS A 31 7.836 0.542 -4.566 1.00 0.00 C ATOM 444 C LYS A 31 8.407 -0.867 -4.443 1.00 0.00 C ATOM 445 O LYS A 31 9.134 -1.332 -5.321 1.00 0.00 O ATOM 446 CB LYS A 31 8.695 1.524 -3.765 1.00 0.00 C ATOM 447 CG LYS A 31 8.022 2.865 -3.525 1.00 0.00 C ATOM 448 CD LYS A 31 7.689 3.564 -4.832 1.00 0.00 C ATOM 449 CE LYS A 31 8.833 4.452 -5.297 1.00 0.00 C ATOM 450 NZ LYS A 31 10.012 3.654 -5.735 1.00 0.00 N ATOM 0 H LYS A 31 6.350 0.758 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 31 7.850 0.830 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.945 1.075 -2.804 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.634 1.688 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.109 2.717 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.677 3.500 -2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.470 2.820 -5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.789 4.165 -4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.493 5.080 -6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.127 5.120 -4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.538 4.181 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.633 3.475 -4.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.690 2.747 -6.130 1.00 0.00 H new ATOM 464 N LYS A 32 8.073 -1.542 -3.348 1.00 0.00 N ATOM 465 CA LYS A 32 8.549 -2.899 -3.111 1.00 0.00 C ATOM 466 C LYS A 32 7.514 -3.713 -2.341 1.00 0.00 C ATOM 467 O LYS A 32 6.680 -3.157 -1.626 1.00 0.00 O ATOM 468 CB LYS A 32 9.869 -2.870 -2.337 1.00 0.00 C ATOM 469 CG LYS A 32 10.713 -4.119 -2.525 1.00 0.00 C ATOM 470 CD LYS A 32 11.772 -4.246 -1.443 1.00 0.00 C ATOM 471 CE LYS A 32 13.067 -3.558 -1.848 1.00 0.00 C ATOM 472 NZ LYS A 32 13.796 -4.322 -2.897 1.00 0.00 N ATOM 0 H LYS A 32 7.474 -1.171 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 32 8.712 -3.374 -4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.446 -2.001 -2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.655 -2.743 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.070 -4.999 -2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.193 -4.091 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.401 -3.809 -0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.965 -5.300 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.846 -2.556 -2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.706 -3.443 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.778 -3.984 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.792 -5.334 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.328 -4.183 -3.816 1.00 0.00 H new ATOM 486 N VAL A 33 7.574 -5.032 -2.490 1.00 0.00 N ATOM 487 CA VAL A 33 6.644 -5.923 -1.807 1.00 0.00 C ATOM 488 C VAL A 33 7.376 -7.095 -1.164 1.00 0.00 C ATOM 489 O VAL A 33 7.938 -7.944 -1.855 1.00 0.00 O ATOM 490 CB VAL A 33 5.575 -6.467 -2.774 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.222 -6.969 -4.056 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.767 -7.571 -2.107 1.00 0.00 C ATOM 0 H VAL A 33 8.258 -5.508 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 33 6.155 -5.335 -1.030 1.00 0.00 H new ATOM 0 HB VAL A 33 4.895 -5.655 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.452 -7.350 -4.727 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.753 -6.150 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.925 -7.768 -3.820 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.016 -7.944 -2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.432 -8.385 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.273 -7.175 -1.220 1.00 0.00 H new ATOM 502 N ASP A 34 7.365 -7.135 0.164 1.00 0.00 N ATOM 503 CA ASP A 34 8.027 -8.204 0.902 1.00 0.00 C ATOM 504 C ASP A 34 7.007 -9.196 1.454 1.00 0.00 C ATOM 505 O ASP A 34 5.971 -8.802 1.990 1.00 0.00 O ATOM 506 CB ASP A 34 8.862 -7.623 2.044 1.00 0.00 C ATOM 507 CG ASP A 34 10.073 -8.476 2.368 1.00 0.00 C ATOM 508 OD1 ASP A 34 9.888 -9.648 2.757 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.207 -7.971 2.230 1.00 0.00 O ATOM 0 H ASP A 34 6.905 -6.439 0.751 1.00 0.00 H new ATOM 0 HA ASP A 34 8.686 -8.733 0.214 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.190 -6.619 1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.239 -7.528 2.934 1.00 0.00 H new ATOM 514 N SER A 35 7.308 -10.483 1.318 1.00 0.00 N ATOM 515 CA SER A 35 6.415 -11.531 1.799 1.00 0.00 C ATOM 516 C SER A 35 6.813 -11.983 3.201 1.00 0.00 C ATOM 517 O SER A 35 5.959 -12.311 4.025 1.00 0.00 O ATOM 518 CB SER A 35 6.434 -12.725 0.842 1.00 0.00 C ATOM 519 OG SER A 35 7.704 -13.354 0.836 1.00 0.00 O ATOM 0 H SER A 35 8.163 -10.825 0.879 1.00 0.00 H new ATOM 0 HA SER A 35 5.405 -11.123 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.670 -13.444 1.138 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.185 -12.392 -0.165 1.00 0.00 H new ATOM 0 HG SER A 35 7.689 -14.115 0.218 1.00 0.00 H new ATOM 525 N ALA A 36 8.115 -11.997 3.464 1.00 0.00 N ATOM 526 CA ALA A 36 8.628 -12.405 4.766 1.00 0.00 C ATOM 527 C ALA A 36 7.908 -11.673 5.894 1.00 0.00 C ATOM 528 O ALA A 36 7.218 -12.290 6.706 1.00 0.00 O ATOM 529 CB ALA A 36 10.126 -12.157 4.846 1.00 0.00 C ATOM 0 H ALA A 36 8.835 -11.730 2.792 1.00 0.00 H new ATOM 0 HA ALA A 36 8.441 -13.473 4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.494 -12.467 5.824 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.632 -12.731 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.327 -11.095 4.702 1.00 0.00 H new ATOM 535 N ARG A 37 8.073 -10.355 5.938 1.00 0.00 N ATOM 536 CA ARG A 37 7.440 -9.540 6.967 1.00 0.00 C ATOM 537 C ARG A 37 6.037 -9.117 6.540 1.00 0.00 C ATOM 538 O ARG A 37 5.335 -8.428 7.279 1.00 0.00 O ATOM 539 CB ARG A 37 8.290 -8.303 7.262 1.00 0.00 C ATOM 540 CG ARG A 37 9.374 -8.541 8.300 1.00 0.00 C ATOM 541 CD ARG A 37 10.159 -7.271 8.589 1.00 0.00 C ATOM 542 NE ARG A 37 10.808 -7.314 9.896 1.00 0.00 N ATOM 543 CZ ARG A 37 11.345 -6.251 10.485 1.00 0.00 C ATOM 544 NH1 ARG A 37 11.311 -5.069 9.885 1.00 0.00 N ATOM 545 NH2 ARG A 37 11.918 -6.370 11.676 1.00 0.00 N ATOM 0 H ARG A 37 8.640 -9.829 5.273 1.00 0.00 H new ATOM 0 HA ARG A 37 7.359 -10.141 7.873 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.754 -7.963 6.336 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.639 -7.499 7.607 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.922 -8.908 9.222 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.053 -9.317 7.947 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.913 -7.127 7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.489 -6.413 8.545 1.00 0.00 H new ATOM 0 HE ARG A 37 10.852 -8.209 10.384 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.872 -4.974 8.969 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.724 -4.254 10.339 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.946 -7.278 12.140 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.330 -5.553 12.128 1.00 0.00 H new ATOM 559 N GLU A 38 5.638 -9.535 5.343 1.00 0.00 N ATOM 560 CA GLU A 38 4.320 -9.198 4.818 1.00 0.00 C ATOM 561 C GLU A 38 4.121 -7.685 4.777 1.00 0.00 C ATOM 562 O GLU A 38 3.122 -7.165 5.273 1.00 0.00 O ATOM 563 CB GLU A 38 3.226 -9.843 5.671 1.00 0.00 C ATOM 564 CG GLU A 38 3.053 -11.331 5.415 1.00 0.00 C ATOM 565 CD GLU A 38 2.254 -12.021 6.503 1.00 0.00 C ATOM 566 OE1 GLU A 38 1.475 -11.333 7.195 1.00 0.00 O ATOM 567 OE2 GLU A 38 2.408 -13.250 6.663 1.00 0.00 O ATOM 0 H GLU A 38 6.208 -10.107 4.719 1.00 0.00 H new ATOM 0 HA GLU A 38 4.253 -9.584 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.460 -9.689 6.724 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.280 -9.337 5.477 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.555 -11.475 4.456 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.034 -11.799 5.338 1.00 0.00 H new ATOM 574 N VAL A 39 5.081 -6.984 4.181 1.00 0.00 N ATOM 575 CA VAL A 39 5.013 -5.532 4.074 1.00 0.00 C ATOM 576 C VAL A 39 5.209 -5.078 2.632 1.00 0.00 C ATOM 577 O VAL A 39 5.425 -5.895 1.737 1.00 0.00 O ATOM 578 CB VAL A 39 6.072 -4.853 4.963 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.229 -5.605 6.276 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.402 -4.760 4.230 1.00 0.00 C ATOM 0 H VAL A 39 5.915 -7.399 3.765 1.00 0.00 H new ATOM 0 HA VAL A 39 4.021 -5.236 4.414 1.00 0.00 H new ATOM 0 HB VAL A 39 5.736 -3.841 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.981 -5.111 6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.277 -5.615 6.806 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.542 -6.629 6.073 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.139 -4.278 4.873 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.746 -5.762 3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.276 -4.174 3.320 1.00 0.00 H new ATOM 590 N CYS A 40 5.131 -3.769 2.414 1.00 0.00 N ATOM 591 CA CYS A 40 5.300 -3.205 1.079 1.00 0.00 C ATOM 592 C CYS A 40 5.926 -1.817 1.151 1.00 0.00 C ATOM 593 O CYS A 40 5.361 -0.899 1.748 1.00 0.00 O ATOM 594 CB CYS A 40 3.953 -3.134 0.360 1.00 0.00 C ATOM 595 SG CYS A 40 3.214 -4.747 0.013 1.00 0.00 S ATOM 0 H CYS A 40 4.952 -3.079 3.144 1.00 0.00 H new ATOM 0 HA CYS A 40 5.970 -3.856 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.260 -2.552 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.083 -2.596 -0.579 1.00 0.00 H new ATOM 0 HG CYS A 40 3.037 -5.392 1.128 1.00 0.00 H new ATOM 601 N LEU A 41 7.097 -1.669 0.542 1.00 0.00 N ATOM 602 CA LEU A 41 7.802 -0.392 0.537 1.00 0.00 C ATOM 603 C LEU A 41 7.088 0.621 -0.351 1.00 0.00 C ATOM 604 O LEU A 41 7.113 0.514 -1.577 1.00 0.00 O ATOM 605 CB LEU A 41 9.242 -0.584 0.057 1.00 0.00 C ATOM 606 CG LEU A 41 10.173 0.617 0.230 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.867 0.565 1.582 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.196 0.665 -0.896 1.00 0.00 C ATOM 0 H LEU A 41 7.579 -2.418 0.045 1.00 0.00 H new ATOM 0 HA LEU A 41 7.814 -0.008 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.672 -1.431 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.219 -0.851 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 41 9.573 1.526 0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.525 1.428 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.120 0.580 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.454 -0.350 1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.850 1.526 -0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.791 -0.248 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.681 0.752 -1.852 1.00 0.00 H new ATOM 620 N VAL A 42 6.454 1.607 0.276 1.00 0.00 N ATOM 621 CA VAL A 42 5.735 2.642 -0.457 1.00 0.00 C ATOM 622 C VAL A 42 6.405 4.001 -0.289 1.00 0.00 C ATOM 623 O VAL A 42 6.929 4.317 0.780 1.00 0.00 O ATOM 624 CB VAL A 42 4.270 2.744 0.006 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.532 3.813 -0.785 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.575 1.397 -0.127 1.00 0.00 C ATOM 0 H VAL A 42 6.424 1.711 1.290 1.00 0.00 H new ATOM 0 HA VAL A 42 5.757 2.357 -1.509 1.00 0.00 H new ATOM 0 HB VAL A 42 4.259 3.032 1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.499 3.870 -0.443 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.018 4.777 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.550 3.559 -1.845 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.541 1.487 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.596 1.078 -1.169 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.090 0.659 0.488 1.00 0.00 H new ATOM 636 N GLN A 43 6.385 4.801 -1.350 1.00 0.00 N ATOM 637 CA GLN A 43 6.992 6.126 -1.319 1.00 0.00 C ATOM 638 C GLN A 43 5.925 7.210 -1.196 1.00 0.00 C ATOM 639 O GLN A 43 4.775 7.011 -1.588 1.00 0.00 O ATOM 640 CB GLN A 43 7.828 6.357 -2.579 1.00 0.00 C ATOM 641 CG GLN A 43 8.378 7.770 -2.693 1.00 0.00 C ATOM 642 CD GLN A 43 9.130 8.000 -3.989 1.00 0.00 C ATOM 643 OE1 GLN A 43 8.638 7.679 -5.071 1.00 0.00 O ATOM 644 NE2 GLN A 43 10.330 8.559 -3.886 1.00 0.00 N ATOM 0 H GLN A 43 5.955 4.555 -2.242 1.00 0.00 H new ATOM 0 HA GLN A 43 7.642 6.180 -0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.658 5.651 -2.589 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.216 6.142 -3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.556 8.483 -2.623 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.043 7.966 -1.852 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.699 8.809 -2.969 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.883 8.738 -4.724 1.00 0.00 H new ATOM 653 N PHE A 44 6.315 8.356 -0.648 1.00 0.00 N ATOM 654 CA PHE A 44 5.392 9.472 -0.473 1.00 0.00 C ATOM 655 C PHE A 44 5.814 10.667 -1.322 1.00 0.00 C ATOM 656 O PHE A 44 6.959 10.751 -1.766 1.00 0.00 O ATOM 657 CB PHE A 44 5.324 9.878 1.001 1.00 0.00 C ATOM 658 CG PHE A 44 5.043 8.729 1.927 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.977 7.876 1.691 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.846 8.501 3.033 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.716 6.819 2.542 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.590 7.445 3.888 1.00 0.00 C ATOM 663 CZ PHE A 44 4.524 6.602 3.641 1.00 0.00 C ATOM 0 H PHE A 44 7.263 8.537 -0.318 1.00 0.00 H new ATOM 0 HA PHE A 44 4.404 9.148 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.269 10.341 1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.548 10.633 1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.343 8.039 0.832 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.682 9.156 3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.880 6.163 2.348 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.223 7.280 4.748 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.323 5.775 4.306 1.00 0.00 H new ATOM 673 N GLU A 45 4.881 11.587 -1.544 1.00 0.00 N ATOM 674 CA GLU A 45 5.157 12.776 -2.342 1.00 0.00 C ATOM 675 C GLU A 45 6.450 13.448 -1.888 1.00 0.00 C ATOM 676 O GLU A 45 7.126 14.112 -2.674 1.00 0.00 O ATOM 677 CB GLU A 45 3.994 13.765 -2.242 1.00 0.00 C ATOM 678 CG GLU A 45 2.766 13.343 -3.031 1.00 0.00 C ATOM 679 CD GLU A 45 2.854 13.725 -4.495 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.061 14.921 -4.786 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.715 12.826 -5.351 1.00 0.00 O ATOM 0 H GLU A 45 3.929 11.532 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 45 5.274 12.466 -3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.719 13.884 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.326 14.740 -2.597 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.639 12.264 -2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.881 13.803 -2.592 1.00 0.00 H new ATOM 688 N ASP A 46 6.788 13.270 -0.616 1.00 0.00 N ATOM 689 CA ASP A 46 8.000 13.857 -0.057 1.00 0.00 C ATOM 690 C ASP A 46 9.187 12.914 -0.224 1.00 0.00 C ATOM 691 O ASP A 46 9.968 12.712 0.707 1.00 0.00 O ATOM 692 CB ASP A 46 7.797 14.186 1.423 1.00 0.00 C ATOM 693 CG ASP A 46 6.839 15.342 1.634 1.00 0.00 C ATOM 694 OD1 ASP A 46 7.284 16.505 1.540 1.00 0.00 O ATOM 695 OD2 ASP A 46 5.645 15.083 1.891 1.00 0.00 O ATOM 0 H ASP A 46 6.239 12.724 0.048 1.00 0.00 H new ATOM 0 HA ASP A 46 8.212 14.778 -0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.417 13.304 1.939 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.759 14.429 1.873 1.00 0.00 H new ATOM 700 N ASP A 47 9.317 12.339 -1.414 1.00 0.00 N ATOM 701 CA ASP A 47 10.409 11.417 -1.703 1.00 0.00 C ATOM 702 C ASP A 47 10.719 10.545 -0.490 1.00 0.00 C ATOM 703 O ASP A 47 11.852 10.099 -0.307 1.00 0.00 O ATOM 704 CB ASP A 47 11.660 12.191 -2.123 1.00 0.00 C ATOM 705 CG ASP A 47 11.589 12.669 -3.560 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.322 11.835 -4.451 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.801 13.877 -3.794 1.00 0.00 O ATOM 0 H ASP A 47 8.679 12.495 -2.195 1.00 0.00 H new ATOM 0 HA ASP A 47 10.099 10.770 -2.523 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.791 13.049 -1.464 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.536 11.555 -1.997 1.00 0.00 H new ATOM 712 N SER A 48 9.705 10.307 0.336 1.00 0.00 N ATOM 713 CA SER A 48 9.870 9.492 1.534 1.00 0.00 C ATOM 714 C SER A 48 9.534 8.031 1.248 1.00 0.00 C ATOM 715 O SER A 48 8.366 7.668 1.113 1.00 0.00 O ATOM 716 CB SER A 48 8.982 10.020 2.662 1.00 0.00 C ATOM 717 OG SER A 48 9.559 11.161 3.273 1.00 0.00 O ATOM 0 H SER A 48 8.761 10.667 0.198 1.00 0.00 H new ATOM 0 HA SER A 48 10.913 9.553 1.844 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.998 10.274 2.267 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.834 9.240 3.408 1.00 0.00 H new ATOM 0 HG SER A 48 9.795 11.817 2.584 1.00 0.00 H new ATOM 723 N GLN A 49 10.567 7.200 1.158 1.00 0.00 N ATOM 724 CA GLN A 49 10.381 5.779 0.887 1.00 0.00 C ATOM 725 C GLN A 49 10.665 4.946 2.133 1.00 0.00 C ATOM 726 O GLN A 49 11.771 4.973 2.672 1.00 0.00 O ATOM 727 CB GLN A 49 11.293 5.333 -0.257 1.00 0.00 C ATOM 728 CG GLN A 49 11.392 6.345 -1.386 1.00 0.00 C ATOM 729 CD GLN A 49 12.384 5.932 -2.456 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.898 4.813 -2.443 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.658 6.834 -3.391 1.00 0.00 N ATOM 0 H GLN A 49 11.540 7.485 1.269 1.00 0.00 H new ATOM 0 HA GLN A 49 9.342 5.623 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.291 5.143 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.924 4.389 -0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.409 6.476 -1.839 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.686 7.312 -0.977 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.209 7.750 -3.364 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.317 6.611 -4.137 1.00 0.00 H new ATOM 740 N PHE A 50 9.657 4.207 2.587 1.00 0.00 N ATOM 741 CA PHE A 50 9.798 3.367 3.770 1.00 0.00 C ATOM 742 C PHE A 50 9.003 2.074 3.617 1.00 0.00 C ATOM 743 O PHE A 50 8.309 1.873 2.619 1.00 0.00 O ATOM 744 CB PHE A 50 9.329 4.122 5.016 1.00 0.00 C ATOM 745 CG PHE A 50 10.003 3.670 6.280 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.290 4.086 6.581 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.349 2.831 7.168 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.912 3.671 7.743 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.966 2.414 8.331 1.00 0.00 C ATOM 750 CZ PHE A 50 11.249 2.835 8.620 1.00 0.00 C ATOM 0 H PHE A 50 8.734 4.173 2.153 1.00 0.00 H new ATOM 0 HA PHE A 50 10.852 3.114 3.881 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.513 5.187 4.876 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.252 3.996 5.123 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.813 4.742 5.900 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.345 2.499 6.948 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.916 4.000 7.965 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.445 1.759 9.014 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.733 2.511 9.530 1.00 0.00 H new ATOM 760 N LEU A 51 9.111 1.199 4.610 1.00 0.00 N ATOM 761 CA LEU A 51 8.404 -0.077 4.587 1.00 0.00 C ATOM 762 C LEU A 51 7.041 0.044 5.262 1.00 0.00 C ATOM 763 O LEU A 51 6.951 0.217 6.477 1.00 0.00 O ATOM 764 CB LEU A 51 9.235 -1.157 5.281 1.00 0.00 C ATOM 765 CG LEU A 51 10.302 -1.838 4.423 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.215 -2.695 5.286 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.652 -2.678 3.333 1.00 0.00 C ATOM 0 H LEU A 51 9.682 1.349 5.442 1.00 0.00 H new ATOM 0 HA LEU A 51 8.250 -0.360 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.724 -0.711 6.147 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.557 -1.923 5.658 1.00 0.00 H new ATOM 0 HG LEU A 51 10.907 -1.066 3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.968 -3.171 4.658 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.707 -2.068 6.029 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.626 -3.461 5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.426 -3.156 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.023 -3.443 3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.041 -2.038 2.696 1.00 0.00 H new ATOM 779 N VAL A 52 5.981 -0.051 4.465 1.00 0.00 N ATOM 780 CA VAL A 52 4.622 0.044 4.985 1.00 0.00 C ATOM 781 C VAL A 52 3.956 -1.326 5.035 1.00 0.00 C ATOM 782 O VAL A 52 3.828 -2.005 4.015 1.00 0.00 O ATOM 783 CB VAL A 52 3.759 0.991 4.130 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.375 1.149 4.741 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.442 2.342 3.978 1.00 0.00 C ATOM 0 H VAL A 52 6.037 -0.194 3.457 1.00 0.00 H new ATOM 0 HA VAL A 52 4.697 0.446 5.996 1.00 0.00 H new ATOM 0 HB VAL A 52 3.644 0.554 3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.779 1.821 4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.887 0.176 4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.466 1.563 5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.819 2.999 3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.589 2.788 4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.409 2.208 3.492 1.00 0.00 H new ATOM 795 N LEU A 53 3.533 -1.728 6.229 1.00 0.00 N ATOM 796 CA LEU A 53 2.878 -3.019 6.413 1.00 0.00 C ATOM 797 C LEU A 53 1.827 -3.256 5.334 1.00 0.00 C ATOM 798 O LEU A 53 1.480 -2.345 4.581 1.00 0.00 O ATOM 799 CB LEU A 53 2.230 -3.091 7.797 1.00 0.00 C ATOM 800 CG LEU A 53 3.165 -2.878 8.988 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.364 -2.621 10.255 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.081 -4.079 9.168 1.00 0.00 C ATOM 0 H LEU A 53 3.632 -1.179 7.083 1.00 0.00 H new ATOM 0 HA LEU A 53 3.636 -3.798 6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.438 -2.344 7.844 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.755 -4.066 7.903 1.00 0.00 H new ATOM 0 HG LEU A 53 3.783 -2.002 8.789 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.046 -2.472 11.092 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.751 -1.730 10.123 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.721 -3.477 10.459 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.739 -3.910 10.020 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.481 -4.971 9.345 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.680 -4.218 8.268 1.00 0.00 H new ATOM 814 N TRP A 54 1.322 -4.482 5.266 1.00 0.00 N ATOM 815 CA TRP A 54 0.309 -4.838 4.279 1.00 0.00 C ATOM 816 C TRP A 54 -1.059 -4.302 4.687 1.00 0.00 C ATOM 817 O TRP A 54 -1.792 -3.751 3.865 1.00 0.00 O ATOM 818 CB TRP A 54 0.244 -6.357 4.108 1.00 0.00 C ATOM 819 CG TRP A 54 1.295 -6.895 3.184 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.351 -6.209 2.656 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.389 -8.231 2.680 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.096 -7.039 1.853 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.527 -8.285 1.851 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.624 -9.389 2.848 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.915 -9.450 1.194 1.00 0.00 C ATOM 826 CZ3 TRP A 54 1.010 -10.544 2.195 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.147 -10.568 1.377 1.00 0.00 C ATOM 0 H TRP A 54 1.597 -5.247 5.882 1.00 0.00 H new ATOM 0 HA TRP A 54 0.589 -4.384 3.328 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.351 -6.830 5.084 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.740 -6.631 3.727 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.569 -5.168 2.842 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.937 -6.771 1.341 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.254 -9.381 3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.791 -9.471 0.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.425 -11.444 2.317 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.423 -11.487 0.881 1.00 0.00 H new ATOM 838 N LYS A 55 -1.399 -4.467 5.961 1.00 0.00 N ATOM 839 CA LYS A 55 -2.679 -3.998 6.479 1.00 0.00 C ATOM 840 C LYS A 55 -2.768 -2.477 6.414 1.00 0.00 C ATOM 841 O LYS A 55 -3.730 -1.924 5.881 1.00 0.00 O ATOM 842 CB LYS A 55 -2.872 -4.470 7.922 1.00 0.00 C ATOM 843 CG LYS A 55 -1.801 -3.967 8.875 1.00 0.00 C ATOM 844 CD LYS A 55 -1.934 -4.602 10.249 1.00 0.00 C ATOM 845 CE LYS A 55 -0.756 -4.247 11.143 1.00 0.00 C ATOM 846 NZ LYS A 55 0.400 -5.159 10.926 1.00 0.00 N ATOM 0 H LYS A 55 -0.805 -4.922 6.654 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.470 -4.417 5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.847 -4.137 8.277 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.881 -5.560 7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.815 -4.188 8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.873 -2.883 8.966 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.861 -4.269 10.717 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.000 -5.685 10.146 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.449 -3.219 10.948 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.065 -4.295 12.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.143 -4.949 11.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.090 -6.145 11.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.776 -5.020 9.966 1.00 0.00 H new ATOM 860 N ASP A 56 -1.758 -1.806 6.958 1.00 0.00 N ATOM 861 CA ASP A 56 -1.722 -0.348 6.960 1.00 0.00 C ATOM 862 C ASP A 56 -2.115 0.207 5.594 1.00 0.00 C ATOM 863 O ASP A 56 -2.829 1.206 5.502 1.00 0.00 O ATOM 864 CB ASP A 56 -0.326 0.148 7.343 1.00 0.00 C ATOM 865 CG ASP A 56 0.051 -0.226 8.763 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.446 -1.260 9.257 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.845 0.515 9.380 1.00 0.00 O ATOM 0 H ASP A 56 -0.954 -2.248 7.403 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.441 0.008 7.698 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.407 -0.270 6.653 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.285 1.232 7.233 1.00 0.00 H new ATOM 872 N ILE A 57 -1.644 -0.447 4.538 1.00 0.00 N ATOM 873 CA ILE A 57 -1.946 -0.018 3.178 1.00 0.00 C ATOM 874 C ILE A 57 -3.423 -0.217 2.855 1.00 0.00 C ATOM 875 O ILE A 57 -4.047 -1.172 3.317 1.00 0.00 O ATOM 876 CB ILE A 57 -1.099 -0.784 2.145 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.391 -0.534 2.388 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.487 -0.373 0.732 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.273 -1.694 1.985 1.00 0.00 C ATOM 0 H ILE A 57 -1.052 -1.276 4.598 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.703 1.043 3.120 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.292 -1.851 2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.697 0.354 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.547 -0.320 3.445 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.880 -0.923 0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.540 -0.598 0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.319 0.697 0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.315 -1.446 2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.994 -2.579 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.146 -1.895 0.921 1.00 0.00 H new ATOM 891 N SER A 58 -3.976 0.691 2.057 1.00 0.00 N ATOM 892 CA SER A 58 -5.381 0.617 1.673 1.00 0.00 C ATOM 893 C SER A 58 -5.532 0.652 0.156 1.00 0.00 C ATOM 894 O SER A 58 -4.722 1.240 -0.561 1.00 0.00 O ATOM 895 CB SER A 58 -6.165 1.771 2.302 1.00 0.00 C ATOM 896 OG SER A 58 -6.553 1.461 3.629 1.00 0.00 O ATOM 0 H SER A 58 -3.473 1.486 1.664 1.00 0.00 H new ATOM 0 HA SER A 58 -5.783 -0.328 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.554 2.674 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.049 1.984 1.702 1.00 0.00 H new ATOM 0 HG SER A 58 -7.194 2.131 3.947 1.00 0.00 H new ATOM 902 N PRO A 59 -6.595 0.007 -0.347 1.00 0.00 N ATOM 903 CA PRO A 59 -6.879 -0.050 -1.784 1.00 0.00 C ATOM 904 C PRO A 59 -7.310 1.301 -2.345 1.00 0.00 C ATOM 905 O PRO A 59 -8.046 2.045 -1.698 1.00 0.00 O ATOM 906 CB PRO A 59 -8.026 -1.059 -1.879 1.00 0.00 C ATOM 907 CG PRO A 59 -8.692 -1.002 -0.548 1.00 0.00 C ATOM 908 CD PRO A 59 -7.602 -0.714 0.448 1.00 0.00 C ATOM 0 HA PRO A 59 -5.998 -0.329 -2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.718 -0.797 -2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.655 -2.061 -2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.456 -0.225 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.190 -1.944 -0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.966 -0.109 1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.196 -1.631 0.875 1.00 0.00 H new