USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 471 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 472 TYR OH : rot 30:sc= 0.915 USER MOD Set 2.1: A 459 HIS : no HD1:sc= 0.0495 K(o=-4.6,f=-5.3) USER MOD Set 2.2: A 467 CYS SG : rot 160:sc= -4.75! USER MOD Set 2.3: A 469 CYS SG : rot 38:sc= 0.104 USER MOD Set 3.1: A 447 HIS : no HE2:sc= -0.0135 X(o=-3.2,f=-3.3) USER MOD Set 3.2: A 449 HIS : no HD1:sc= -3.43! C(o=-3.2!,f=-4.3!) USER MOD Set 3.3: A 455 CYS SG : rot 119:sc= 0.145 USER MOD Set 3.4: A 485 HIS : no HE2:sc= 0.145 X(o=-3.2,f=-3.6) USER MOD Single : A 446 THR OG1 : rot 29:sc= 0.35 USER MOD Single : A 462 ASN : amide:sc= 0.459 K(o=0.46,f=-6!) USER MOD Single : A 463 SER OG : rot 180:sc= 0 USER MOD Single : A 474 ASN :FLIP amide:sc= -0.011 F(o=-1.1,f=-0.011) USER MOD Single : A 476 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 477 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 479 THR OG1 : rot 100:sc= -0.0136 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 446 -1.324 -5.464 -5.156 1.00 0.00 N ATOM 22 CA THR A 446 -0.224 -5.423 -4.204 1.00 0.00 C ATOM 23 C THR A 446 -0.096 -4.006 -3.653 1.00 0.00 C ATOM 24 O THR A 446 0.042 -3.051 -4.423 1.00 0.00 O ATOM 25 CB THR A 446 1.088 -5.840 -4.898 1.00 0.00 C ATOM 26 OG1 THR A 446 0.854 -7.000 -5.717 1.00 0.00 O ATOM 27 CG2 THR A 446 2.179 -6.141 -3.884 1.00 0.00 C ATOM 0 HA THR A 446 -0.421 -6.116 -3.386 1.00 0.00 H new ATOM 0 HB THR A 446 1.423 -5.009 -5.519 1.00 0.00 H new ATOM 0 HG1 THR A 446 -0.075 -6.999 -6.028 1.00 0.00 H new ATOM 0 HG21 THR A 446 3.091 -6.432 -4.406 1.00 0.00 H new ATOM 0 HG22 THR A 446 2.373 -5.252 -3.283 1.00 0.00 H new ATOM 0 HG23 THR A 446 1.857 -6.955 -3.234 1.00 0.00 H new ATOM 35 N HIS A 447 -0.156 -3.856 -2.335 1.00 0.00 N ATOM 36 CA HIS A 447 -0.292 -2.529 -1.765 1.00 0.00 C ATOM 37 C HIS A 447 1.058 -1.908 -1.456 1.00 0.00 C ATOM 38 O HIS A 447 1.977 -2.571 -0.962 1.00 0.00 O ATOM 39 CB HIS A 447 -1.215 -2.515 -0.534 1.00 0.00 C ATOM 40 CG HIS A 447 -0.731 -3.277 0.674 1.00 0.00 C ATOM 41 ND1 HIS A 447 -0.951 -4.625 0.879 1.00 0.00 N ATOM 42 CD2 HIS A 447 -0.078 -2.833 1.784 1.00 0.00 C ATOM 43 CE1 HIS A 447 -0.444 -4.947 2.081 1.00 0.00 C ATOM 44 NE2 HIS A 447 0.092 -3.895 2.669 1.00 0.00 N ATOM 0 H HIS A 447 -0.114 -4.618 -1.659 1.00 0.00 H new ATOM 0 HA HIS A 447 -0.769 -1.911 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 447 -1.379 -1.478 -0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 447 -2.183 -2.920 -0.828 1.00 0.00 H new ATOM 0 HD1 HIS A 447 -1.416 -5.263 0.233 1.00 0.00 H new ATOM 0 HD2 HIS A 447 0.255 -1.819 1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 447 -0.472 -5.938 2.510 1.00 0.00 H new ATOM 52 N ARG A 448 1.153 -0.630 -1.777 1.00 0.00 N ATOM 53 CA ARG A 448 2.378 0.131 -1.620 1.00 0.00 C ATOM 54 C ARG A 448 2.692 0.396 -0.153 1.00 0.00 C ATOM 55 O ARG A 448 1.840 0.839 0.616 1.00 0.00 O ATOM 56 CB ARG A 448 2.264 1.453 -2.382 1.00 0.00 C ATOM 57 CG ARG A 448 2.165 1.273 -3.883 1.00 0.00 C ATOM 58 CD ARG A 448 2.218 2.607 -4.605 1.00 0.00 C ATOM 59 NE ARG A 448 2.629 2.467 -6.004 1.00 0.00 N ATOM 60 CZ ARG A 448 3.451 3.316 -6.621 1.00 0.00 C ATOM 61 NH1 ARG A 448 3.928 4.368 -5.970 1.00 0.00 N ATOM 62 NH2 ARG A 448 3.805 3.122 -7.884 1.00 0.00 N ATOM 0 H ARG A 448 0.377 -0.088 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 448 3.198 -0.459 -2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 448 1.385 1.993 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 448 3.132 2.072 -2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 448 2.980 0.637 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 448 1.235 0.761 -4.129 1.00 0.00 H new ATOM 0 HD2 ARG A 448 1.237 3.080 -4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 448 2.913 3.269 -4.089 1.00 0.00 H new ATOM 0 HE ARG A 448 2.266 1.676 -6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 448 3.666 4.528 -4.997 1.00 0.00 H new ATOM 0 HH12 ARG A 448 4.557 5.018 -6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.448 2.315 -8.396 1.00 0.00 H new ATOM 0 HH22 ARG A 448 4.435 3.780 -8.344 1.00 0.00 H new ATOM 76 N HIS A 449 3.917 0.101 0.231 1.00 0.00 N ATOM 77 CA HIS A 449 4.408 0.450 1.548 1.00 0.00 C ATOM 78 C HIS A 449 5.220 1.729 1.475 1.00 0.00 C ATOM 79 O HIS A 449 6.341 1.735 0.961 1.00 0.00 O ATOM 80 CB HIS A 449 5.271 -0.670 2.130 1.00 0.00 C ATOM 81 CG HIS A 449 4.534 -1.627 3.008 1.00 0.00 C ATOM 82 ND1 HIS A 449 5.145 -2.408 3.967 1.00 0.00 N ATOM 83 CD2 HIS A 449 3.211 -1.912 3.079 1.00 0.00 C ATOM 84 CE1 HIS A 449 4.192 -3.123 4.579 1.00 0.00 C ATOM 85 NE2 HIS A 449 3.004 -2.854 4.075 1.00 0.00 N ATOM 0 H HIS A 449 4.596 -0.384 -0.356 1.00 0.00 H new ATOM 0 HA HIS A 449 3.547 0.597 2.201 1.00 0.00 H new ATOM 0 HB2 HIS A 449 5.725 -1.225 1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 449 6.085 -0.224 2.702 1.00 0.00 H new ATOM 0 HD2 HIS A 449 2.442 -1.476 2.459 1.00 0.00 H new ATOM 0 HE1 HIS A 449 4.373 -3.826 5.379 1.00 0.00 H new ATOM 0 HE2 HIS A 449 2.112 -3.258 4.360 1.00 0.00 H new ATOM 93 N ILE A 450 4.639 2.813 1.954 1.00 0.00 N ATOM 94 CA ILE A 450 5.352 4.070 2.042 1.00 0.00 C ATOM 95 C ILE A 450 6.463 3.943 3.073 1.00 0.00 C ATOM 96 O ILE A 450 6.198 3.696 4.245 1.00 0.00 O ATOM 97 CB ILE A 450 4.414 5.236 2.423 1.00 0.00 C ATOM 98 CG1 ILE A 450 3.285 5.355 1.399 1.00 0.00 C ATOM 99 CG2 ILE A 450 5.196 6.540 2.509 1.00 0.00 C ATOM 100 CD1 ILE A 450 2.250 6.402 1.747 1.00 0.00 C ATOM 0 H ILE A 450 3.676 2.847 2.288 1.00 0.00 H new ATOM 0 HA ILE A 450 5.772 4.293 1.061 1.00 0.00 H new ATOM 0 HB ILE A 450 3.979 5.032 3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 450 3.714 5.592 0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 450 2.791 4.388 1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 450 4.521 7.352 2.778 1.00 0.00 H new ATOM 0 HG22 ILE A 450 5.974 6.448 3.267 1.00 0.00 H new ATOM 0 HG23 ILE A 450 5.654 6.754 1.543 1.00 0.00 H new ATOM 0 HD11 ILE A 450 1.483 6.426 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 450 1.792 6.156 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 450 2.729 7.379 1.814 1.00 0.00 H new ATOM 112 N ARG A 451 7.701 4.052 2.602 1.00 0.00 N ATOM 113 CA ARG A 451 8.885 3.951 3.452 1.00 0.00 C ATOM 114 C ARG A 451 8.743 4.814 4.709 1.00 0.00 C ATOM 115 O ARG A 451 8.792 6.044 4.641 1.00 0.00 O ATOM 116 CB ARG A 451 10.127 4.375 2.659 1.00 0.00 C ATOM 117 CG ARG A 451 10.298 3.625 1.344 1.00 0.00 C ATOM 118 CD ARG A 451 11.513 4.114 0.573 1.00 0.00 C ATOM 119 NE ARG A 451 11.621 3.485 -0.744 1.00 0.00 N ATOM 120 CZ ARG A 451 12.768 3.352 -1.412 1.00 0.00 C ATOM 121 NH1 ARG A 451 13.909 3.754 -0.868 1.00 0.00 N ATOM 122 NH2 ARG A 451 12.781 2.825 -2.629 1.00 0.00 N ATOM 0 H ARG A 451 7.913 4.213 1.617 1.00 0.00 H new ATOM 0 HA ARG A 451 8.991 2.914 3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 451 10.068 5.444 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 451 11.012 4.217 3.275 1.00 0.00 H new ATOM 0 HG2 ARG A 451 10.399 2.558 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 451 9.404 3.752 0.733 1.00 0.00 H new ATOM 0 HD2 ARG A 451 11.454 5.196 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 451 12.415 3.905 1.149 1.00 0.00 H new ATOM 0 HE ARG A 451 10.769 3.127 -1.177 1.00 0.00 H new ATOM 0 HH11 ARG A 451 13.912 4.167 0.065 1.00 0.00 H new ATOM 0 HH12 ARG A 451 14.784 3.650 -1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 451 11.910 2.518 -3.061 1.00 0.00 H new ATOM 0 HH22 ARG A 451 13.662 2.727 -3.133 1.00 0.00 H new ATOM 136 N GLY A 452 8.543 4.158 5.851 1.00 0.00 N ATOM 137 CA GLY A 452 8.407 4.869 7.108 1.00 0.00 C ATOM 138 C GLY A 452 7.016 4.737 7.706 1.00 0.00 C ATOM 139 O GLY A 452 6.835 4.884 8.913 1.00 0.00 O ATOM 0 H GLY A 452 8.473 3.143 5.926 1.00 0.00 H new ATOM 0 HA2 GLY A 452 9.141 4.488 7.818 1.00 0.00 H new ATOM 0 HA3 GLY A 452 8.632 5.924 6.951 1.00 0.00 H new ATOM 143 N GLU A 453 6.039 4.434 6.863 1.00 0.00 N ATOM 144 CA GLU A 453 4.642 4.333 7.292 1.00 0.00 C ATOM 145 C GLU A 453 4.313 2.913 7.755 1.00 0.00 C ATOM 146 O GLU A 453 3.225 2.644 8.270 1.00 0.00 O ATOM 147 CB GLU A 453 3.720 4.748 6.134 1.00 0.00 C ATOM 148 CG GLU A 453 2.241 4.772 6.482 1.00 0.00 C ATOM 149 CD GLU A 453 1.901 5.822 7.525 1.00 0.00 C ATOM 150 OE1 GLU A 453 2.291 5.657 8.698 1.00 0.00 O ATOM 151 OE2 GLU A 453 1.236 6.820 7.168 1.00 0.00 O ATOM 0 H GLU A 453 6.185 4.252 5.870 1.00 0.00 H new ATOM 0 HA GLU A 453 4.484 5.003 8.137 1.00 0.00 H new ATOM 0 HB2 GLU A 453 4.015 5.739 5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 453 3.873 4.062 5.301 1.00 0.00 H new ATOM 0 HG2 GLU A 453 1.662 4.963 5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 453 1.943 3.790 6.850 1.00 0.00 H new ATOM 158 N ALA A 454 5.279 2.015 7.594 1.00 0.00 N ATOM 159 CA ALA A 454 5.094 0.596 7.902 1.00 0.00 C ATOM 160 C ALA A 454 4.015 -0.007 7.007 1.00 0.00 C ATOM 161 O ALA A 454 4.279 -0.329 5.853 1.00 0.00 O ATOM 162 CB ALA A 454 4.771 0.374 9.379 1.00 0.00 C ATOM 0 H ALA A 454 6.210 2.246 7.248 1.00 0.00 H new ATOM 0 HA ALA A 454 6.036 0.086 7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 454 4.641 -0.692 9.567 1.00 0.00 H new ATOM 0 HB2 ALA A 454 5.589 0.753 9.991 1.00 0.00 H new ATOM 0 HB3 ALA A 454 3.852 0.902 9.634 1.00 0.00 H new ATOM 168 N CYS A 455 2.797 -0.126 7.515 1.00 0.00 N ATOM 169 CA CYS A 455 1.698 -0.650 6.724 1.00 0.00 C ATOM 170 C CYS A 455 0.526 0.319 6.762 1.00 0.00 C ATOM 171 O CYS A 455 -0.251 0.324 7.712 1.00 0.00 O ATOM 172 CB CYS A 455 1.262 -2.031 7.208 1.00 0.00 C ATOM 173 SG CYS A 455 0.058 -2.855 6.113 1.00 0.00 S ATOM 0 H CYS A 455 2.547 0.133 8.469 1.00 0.00 H new ATOM 0 HA CYS A 455 2.045 -0.758 5.696 1.00 0.00 H new ATOM 0 HB2 CYS A 455 2.143 -2.666 7.305 1.00 0.00 H new ATOM 0 HB3 CYS A 455 0.827 -1.935 8.203 1.00 0.00 H new ATOM 0 HG CYS A 455 0.566 -3.966 5.667 1.00 0.00 H new ATOM 178 N PRO A 456 0.418 1.164 5.725 1.00 0.00 N ATOM 179 CA PRO A 456 -0.646 2.179 5.587 1.00 0.00 C ATOM 180 C PRO A 456 -2.075 1.623 5.613 1.00 0.00 C ATOM 181 O PRO A 456 -3.034 2.390 5.540 1.00 0.00 O ATOM 182 CB PRO A 456 -0.359 2.815 4.218 1.00 0.00 C ATOM 183 CG PRO A 456 0.569 1.874 3.532 1.00 0.00 C ATOM 184 CD PRO A 456 1.376 1.244 4.618 1.00 0.00 C ATOM 0 HA PRO A 456 -0.619 2.867 6.432 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -1.277 2.948 3.646 1.00 0.00 H new ATOM 0 HB3 PRO A 456 0.093 3.801 4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 456 0.018 1.122 2.967 1.00 0.00 H new ATOM 0 HG3 PRO A 456 1.208 2.401 2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 456 1.745 0.260 4.330 1.00 0.00 H new ATOM 0 HD3 PRO A 456 2.246 1.847 4.878 1.00 0.00 H new ATOM 192 N LEU A 457 -2.228 0.307 5.714 1.00 0.00 N ATOM 193 CA LEU A 457 -3.555 -0.289 5.810 1.00 0.00 C ATOM 194 C LEU A 457 -4.264 0.208 7.070 1.00 0.00 C ATOM 195 O LEU A 457 -3.608 0.560 8.053 1.00 0.00 O ATOM 196 CB LEU A 457 -3.476 -1.819 5.802 1.00 0.00 C ATOM 197 CG LEU A 457 -3.058 -2.442 4.465 1.00 0.00 C ATOM 198 CD1 LEU A 457 -3.073 -3.961 4.554 1.00 0.00 C ATOM 199 CD2 LEU A 457 -3.965 -1.964 3.337 1.00 0.00 C ATOM 0 H LEU A 457 -1.458 -0.361 5.731 1.00 0.00 H new ATOM 0 HA LEU A 457 -4.132 0.018 4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 457 -2.769 -2.135 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 457 -4.450 -2.219 6.083 1.00 0.00 H new ATOM 0 HG LEU A 457 -2.041 -2.119 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 457 -2.774 -4.385 3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 457 -2.378 -4.287 5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 457 -4.078 -4.301 4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 457 -3.649 -2.419 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 457 -4.994 -2.251 3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 457 -3.901 -0.879 3.254 1.00 0.00 H new ATOM 211 N PRO A 458 -5.610 0.244 7.071 1.00 0.00 N ATOM 212 CA PRO A 458 -6.451 -0.289 5.984 1.00 0.00 C ATOM 213 C PRO A 458 -6.592 0.644 4.772 1.00 0.00 C ATOM 214 O PRO A 458 -7.577 0.574 4.037 1.00 0.00 O ATOM 215 CB PRO A 458 -7.798 -0.461 6.674 1.00 0.00 C ATOM 216 CG PRO A 458 -7.838 0.624 7.696 1.00 0.00 C ATOM 217 CD PRO A 458 -6.421 0.814 8.162 1.00 0.00 C ATOM 0 HA PRO A 458 -6.021 -1.196 5.559 1.00 0.00 H new ATOM 0 HB2 PRO A 458 -8.621 -0.369 5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 458 -7.884 -1.444 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 458 -8.235 1.546 7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 458 -8.488 0.352 8.528 1.00 0.00 H new ATOM 0 HD2 PRO A 458 -6.191 1.867 8.323 1.00 0.00 H new ATOM 0 HD3 PRO A 458 -6.238 0.300 9.106 1.00 0.00 H new ATOM 225 N HIS A 459 -5.614 1.508 4.557 1.00 0.00 N ATOM 226 CA HIS A 459 -5.598 2.350 3.371 1.00 0.00 C ATOM 227 C HIS A 459 -4.722 1.709 2.309 1.00 0.00 C ATOM 228 O HIS A 459 -3.623 1.243 2.597 1.00 0.00 O ATOM 229 CB HIS A 459 -5.093 3.755 3.703 1.00 0.00 C ATOM 230 CG HIS A 459 -5.798 4.384 4.856 1.00 0.00 C ATOM 231 ND1 HIS A 459 -6.988 5.049 4.708 1.00 0.00 N ATOM 232 CD2 HIS A 459 -5.433 4.413 6.161 1.00 0.00 C ATOM 233 CE1 HIS A 459 -7.314 5.466 5.920 1.00 0.00 C ATOM 234 NE2 HIS A 459 -6.402 5.104 6.832 1.00 0.00 N ATOM 0 H HIS A 459 -4.823 1.645 5.186 1.00 0.00 H new ATOM 0 HA HIS A 459 -6.616 2.444 2.993 1.00 0.00 H new ATOM 0 HB2 HIS A 459 -4.026 3.707 3.922 1.00 0.00 H new ATOM 0 HB3 HIS A 459 -5.209 4.391 2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 459 -4.544 3.973 6.589 1.00 0.00 H new ATOM 0 HE1 HIS A 459 -8.207 6.030 6.147 1.00 0.00 H new ATOM 0 HE2 HIS A 459 -6.426 5.305 7.832 1.00 0.00 H new ATOM 242 N ARG A 460 -5.215 1.688 1.083 1.00 0.00 N ATOM 243 CA ARG A 460 -4.516 1.016 -0.001 1.00 0.00 C ATOM 244 C ARG A 460 -4.158 2.012 -1.087 1.00 0.00 C ATOM 245 O ARG A 460 -5.021 2.728 -1.597 1.00 0.00 O ATOM 246 CB ARG A 460 -5.367 -0.135 -0.559 1.00 0.00 C ATOM 247 CG ARG A 460 -4.671 -0.933 -1.653 1.00 0.00 C ATOM 248 CD ARG A 460 -5.311 -2.297 -1.859 1.00 0.00 C ATOM 249 NE ARG A 460 -6.726 -2.216 -2.223 1.00 0.00 N ATOM 250 CZ ARG A 460 -7.558 -3.258 -2.185 1.00 0.00 C ATOM 251 NH1 ARG A 460 -7.109 -4.453 -1.816 1.00 0.00 N ATOM 252 NH2 ARG A 460 -8.832 -3.109 -2.534 1.00 0.00 N ATOM 0 H ARG A 460 -6.095 2.127 0.812 1.00 0.00 H new ATOM 0 HA ARG A 460 -3.591 0.588 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 460 -5.633 -0.808 0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 460 -6.298 0.271 -0.954 1.00 0.00 H new ATOM 0 HG2 ARG A 460 -4.704 -0.372 -2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 460 -3.620 -1.061 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 460 -4.771 -2.831 -2.640 1.00 0.00 H new ATOM 0 HD3 ARG A 460 -5.210 -2.881 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 460 -7.096 -1.314 -2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 460 -6.128 -4.573 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 460 -7.745 -5.250 -1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 460 -9.176 -2.196 -2.832 1.00 0.00 H new ATOM 0 HH22 ARG A 460 -9.466 -3.908 -2.504 1.00 0.00 H new ATOM 266 N LEU A 461 -2.877 2.061 -1.416 1.00 0.00 N ATOM 267 CA LEU A 461 -2.347 3.042 -2.336 1.00 0.00 C ATOM 268 C LEU A 461 -2.361 2.513 -3.762 1.00 0.00 C ATOM 269 O LEU A 461 -2.043 1.349 -4.002 1.00 0.00 O ATOM 270 CB LEU A 461 -0.907 3.396 -1.957 1.00 0.00 C ATOM 271 CG LEU A 461 -0.675 3.930 -0.538 1.00 0.00 C ATOM 272 CD1 LEU A 461 -1.711 4.973 -0.172 1.00 0.00 C ATOM 273 CD2 LEU A 461 -0.644 2.810 0.490 1.00 0.00 C ATOM 0 H LEU A 461 -2.177 1.417 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 461 -2.977 3.929 -2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 461 -0.293 2.505 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 461 -0.544 4.142 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 461 0.305 4.407 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 461 -1.522 5.334 0.839 1.00 0.00 H new ATOM 0 HD12 LEU A 461 -1.651 5.806 -0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 461 -2.706 4.530 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 461 -0.478 3.231 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 461 -1.595 2.278 0.477 1.00 0.00 H new ATOM 0 HD23 LEU A 461 0.163 2.118 0.250 1.00 0.00 H new ATOM 285 N ASN A 462 -2.740 3.370 -4.699 1.00 0.00 N ATOM 286 CA ASN A 462 -2.596 3.067 -6.122 1.00 0.00 C ATOM 287 C ASN A 462 -1.201 3.487 -6.578 1.00 0.00 C ATOM 288 O ASN A 462 -0.373 3.870 -5.748 1.00 0.00 O ATOM 289 CB ASN A 462 -3.682 3.771 -6.954 1.00 0.00 C ATOM 290 CG ASN A 462 -3.639 5.284 -6.844 1.00 0.00 C ATOM 291 OD1 ASN A 462 -2.898 5.948 -7.561 1.00 0.00 O ATOM 292 ND2 ASN A 462 -4.449 5.842 -5.958 1.00 0.00 N ATOM 0 H ASN A 462 -3.151 4.283 -4.503 1.00 0.00 H new ATOM 0 HA ASN A 462 -2.721 1.995 -6.275 1.00 0.00 H new ATOM 0 HB2 ASN A 462 -3.569 3.487 -8.000 1.00 0.00 H new ATOM 0 HB3 ASN A 462 -4.662 3.418 -6.632 1.00 0.00 H new ATOM 0 HD21 ASN A 462 -4.471 6.857 -5.855 1.00 0.00 H new ATOM 0 HD22 ASN A 462 -5.051 5.257 -5.379 1.00 0.00 H new ATOM 299 N SER A 463 -0.936 3.446 -7.879 1.00 0.00 N ATOM 300 CA SER A 463 0.409 3.696 -8.393 1.00 0.00 C ATOM 301 C SER A 463 0.844 5.156 -8.201 1.00 0.00 C ATOM 302 O SER A 463 2.001 5.507 -8.443 1.00 0.00 O ATOM 303 CB SER A 463 0.492 3.297 -9.871 1.00 0.00 C ATOM 304 OG SER A 463 -0.520 3.929 -10.639 1.00 0.00 O ATOM 0 H SER A 463 -1.632 3.243 -8.597 1.00 0.00 H new ATOM 0 HA SER A 463 1.099 3.081 -7.816 1.00 0.00 H new ATOM 0 HB2 SER A 463 1.471 3.566 -10.267 1.00 0.00 H new ATOM 0 HB3 SER A 463 0.397 2.215 -9.963 1.00 0.00 H new ATOM 0 HG SER A 463 -0.438 3.655 -11.576 1.00 0.00 H new ATOM 310 N LEU A 464 -0.075 6.005 -7.759 1.00 0.00 N ATOM 311 CA LEU A 464 0.263 7.390 -7.467 1.00 0.00 C ATOM 312 C LEU A 464 0.578 7.562 -5.982 1.00 0.00 C ATOM 313 O LEU A 464 0.978 8.640 -5.538 1.00 0.00 O ATOM 314 CB LEU A 464 -0.881 8.321 -7.880 1.00 0.00 C ATOM 315 CG LEU A 464 -1.307 8.218 -9.350 1.00 0.00 C ATOM 316 CD1 LEU A 464 -2.413 9.215 -9.663 1.00 0.00 C ATOM 317 CD2 LEU A 464 -0.120 8.442 -10.273 1.00 0.00 C ATOM 0 H LEU A 464 -1.052 5.761 -7.596 1.00 0.00 H new ATOM 0 HA LEU A 464 1.150 7.655 -8.043 1.00 0.00 H new ATOM 0 HB2 LEU A 464 -1.746 8.109 -7.252 1.00 0.00 H new ATOM 0 HB3 LEU A 464 -0.583 9.349 -7.676 1.00 0.00 H new ATOM 0 HG LEU A 464 -1.691 7.212 -9.518 1.00 0.00 H new ATOM 0 HD11 LEU A 464 -2.699 9.124 -10.711 1.00 0.00 H new ATOM 0 HD12 LEU A 464 -3.277 9.010 -9.032 1.00 0.00 H new ATOM 0 HD13 LEU A 464 -2.056 10.227 -9.471 1.00 0.00 H new ATOM 0 HD21 LEU A 464 -0.446 8.364 -11.310 1.00 0.00 H new ATOM 0 HD22 LEU A 464 0.296 9.434 -10.097 1.00 0.00 H new ATOM 0 HD23 LEU A 464 0.642 7.689 -10.075 1.00 0.00 H new ATOM 329 N GLY A 465 0.399 6.490 -5.218 1.00 0.00 N ATOM 330 CA GLY A 465 0.712 6.525 -3.799 1.00 0.00 C ATOM 331 C GLY A 465 -0.407 7.116 -2.963 1.00 0.00 C ATOM 332 O GLY A 465 -0.161 7.653 -1.888 1.00 0.00 O ATOM 0 H GLY A 465 0.042 5.596 -5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 465 0.922 5.513 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 465 1.620 7.108 -3.646 1.00 0.00 H new ATOM 336 N GLY A 466 -1.637 7.015 -3.454 1.00 0.00 N ATOM 337 CA GLY A 466 -2.774 7.543 -2.719 1.00 0.00 C ATOM 338 C GLY A 466 -3.825 6.484 -2.454 1.00 0.00 C ATOM 339 O GLY A 466 -3.946 5.526 -3.216 1.00 0.00 O ATOM 0 H GLY A 466 -1.868 6.578 -4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 466 -2.431 7.958 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 466 -3.220 8.362 -3.282 1.00 0.00 H new ATOM 343 N CYS A 467 -4.586 6.635 -1.375 1.00 0.00 N ATOM 344 CA CYS A 467 -5.623 5.663 -1.063 1.00 0.00 C ATOM 345 C CYS A 467 -6.990 6.192 -1.466 1.00 0.00 C ATOM 346 O CYS A 467 -7.467 7.182 -0.910 1.00 0.00 O ATOM 347 CB CYS A 467 -5.613 5.258 0.423 1.00 0.00 C ATOM 348 SG CYS A 467 -6.060 6.566 1.612 1.00 0.00 S ATOM 0 H CYS A 467 -4.506 7.407 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 467 -5.408 4.765 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 467 -6.301 4.423 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 467 -4.617 4.893 0.673 1.00 0.00 H new ATOM 0 HG CYS A 467 -6.422 6.024 2.737 1.00 0.00 H new ATOM 353 N ARG A 468 -7.614 5.506 -2.423 1.00 0.00 N ATOM 354 CA ARG A 468 -8.923 5.888 -2.958 1.00 0.00 C ATOM 355 C ARG A 468 -9.934 6.164 -1.844 1.00 0.00 C ATOM 356 O ARG A 468 -10.794 7.030 -1.974 1.00 0.00 O ATOM 357 CB ARG A 468 -9.442 4.776 -3.873 1.00 0.00 C ATOM 358 CG ARG A 468 -10.841 5.018 -4.426 1.00 0.00 C ATOM 359 CD ARG A 468 -10.884 6.198 -5.383 1.00 0.00 C ATOM 360 NE ARG A 468 -12.188 6.308 -6.029 1.00 0.00 N ATOM 361 CZ ARG A 468 -12.360 6.586 -7.320 1.00 0.00 C ATOM 362 NH1 ARG A 468 -11.321 6.922 -8.081 1.00 0.00 N ATOM 363 NH2 ARG A 468 -13.579 6.563 -7.841 1.00 0.00 N ATOM 0 H ARG A 468 -7.225 4.666 -2.852 1.00 0.00 H new ATOM 0 HA ARG A 468 -8.801 6.811 -3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -8.751 4.656 -4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -9.440 3.837 -3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -11.186 4.122 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -11.530 5.196 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -10.666 7.118 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -10.109 6.083 -6.141 1.00 0.00 H new ATOM 0 HE ARG A 468 -13.019 6.163 -5.456 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -10.386 6.968 -7.676 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -11.460 7.134 -9.069 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -14.380 6.333 -7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -13.715 6.775 -8.829 1.00 0.00 H new ATOM 377 N CYS A 469 -9.813 5.431 -0.743 1.00 0.00 N ATOM 378 CA CYS A 469 -10.710 5.601 0.398 1.00 0.00 C ATOM 379 C CYS A 469 -10.545 6.948 1.093 1.00 0.00 C ATOM 380 O CYS A 469 -11.363 7.315 1.928 1.00 0.00 O ATOM 381 CB CYS A 469 -10.487 4.505 1.433 1.00 0.00 C ATOM 382 SG CYS A 469 -8.743 4.055 1.710 1.00 0.00 S ATOM 0 H CYS A 469 -9.102 4.711 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 469 -11.718 5.545 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 469 -10.919 4.827 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 469 -11.032 3.614 1.121 1.00 0.00 H new ATOM 0 HG CYS A 469 -8.006 5.125 1.662 1.00 0.00 H new ATOM 387 N GLY A 470 -9.483 7.672 0.786 1.00 0.00 N ATOM 388 CA GLY A 470 -9.198 8.873 1.514 1.00 0.00 C ATOM 389 C GLY A 470 -8.169 8.620 2.582 1.00 0.00 C ATOM 390 O GLY A 470 -8.251 7.625 3.301 1.00 0.00 O ATOM 0 H GLY A 470 -8.818 7.445 0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 470 -8.837 9.641 0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 470 -10.113 9.254 1.967 1.00 0.00 H new ATOM 394 N LYS A 471 -7.115 9.400 2.513 1.00 0.00 N ATOM 395 CA LYS A 471 -6.105 9.569 3.583 1.00 0.00 C ATOM 396 C LYS A 471 -4.793 10.035 2.972 1.00 0.00 C ATOM 397 O LYS A 471 -4.241 11.064 3.361 1.00 0.00 O ATOM 398 CB LYS A 471 -5.866 8.274 4.402 1.00 0.00 C ATOM 399 CG LYS A 471 -5.121 8.478 5.730 1.00 0.00 C ATOM 400 CD LYS A 471 -3.624 8.668 5.540 1.00 0.00 C ATOM 401 CE LYS A 471 -2.919 9.082 6.829 1.00 0.00 C ATOM 402 NZ LYS A 471 -3.008 8.047 7.897 1.00 0.00 N ATOM 0 H LYS A 471 -6.912 9.964 1.688 1.00 0.00 H new ATOM 0 HA LYS A 471 -6.494 10.315 4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 471 -6.830 7.810 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 471 -5.300 7.573 3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 471 -5.531 9.348 6.242 1.00 0.00 H new ATOM 0 HG3 LYS A 471 -5.295 7.617 6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 471 -3.187 7.739 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 471 -3.451 9.426 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 471 -1.870 9.286 6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 471 -3.356 10.012 7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 471 -2.512 8.382 8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 471 -4.007 7.869 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 471 -2.567 7.166 7.564 1.00 0.00 H new ATOM 416 N TYR A 472 -4.303 9.269 2.010 1.00 0.00 N ATOM 417 CA TYR A 472 -3.012 9.545 1.397 1.00 0.00 C ATOM 418 C TYR A 472 -3.181 10.299 0.089 1.00 0.00 C ATOM 419 O TYR A 472 -3.923 9.859 -0.790 1.00 0.00 O ATOM 420 CB TYR A 472 -2.255 8.244 1.147 1.00 0.00 C ATOM 421 CG TYR A 472 -1.878 7.512 2.414 1.00 0.00 C ATOM 422 CD1 TYR A 472 -0.746 7.876 3.127 1.00 0.00 C ATOM 423 CD2 TYR A 472 -2.654 6.464 2.900 1.00 0.00 C ATOM 424 CE1 TYR A 472 -0.393 7.221 4.289 1.00 0.00 C ATOM 425 CE2 TYR A 472 -2.305 5.805 4.060 1.00 0.00 C ATOM 426 CZ TYR A 472 -1.174 6.186 4.750 1.00 0.00 C ATOM 427 OH TYR A 472 -0.836 5.537 5.911 1.00 0.00 O ATOM 0 H TYR A 472 -4.781 8.449 1.636 1.00 0.00 H new ATOM 0 HA TYR A 472 -2.440 10.167 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 472 -2.868 7.589 0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 472 -1.350 8.463 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 472 -0.130 8.686 2.767 1.00 0.00 H new ATOM 0 HD2 TYR A 472 -3.541 6.163 2.362 1.00 0.00 H new ATOM 0 HE1 TYR A 472 0.491 7.519 4.833 1.00 0.00 H new ATOM 0 HE2 TYR A 472 -2.916 4.993 4.427 1.00 0.00 H new ATOM 0 HH TYR A 472 -0.372 6.158 6.510 1.00 0.00 H new ATOM 437 N PRO A 473 -2.513 11.452 -0.043 1.00 0.00 N ATOM 438 CA PRO A 473 -2.502 12.226 -1.288 1.00 0.00 C ATOM 439 C PRO A 473 -1.644 11.562 -2.363 1.00 0.00 C ATOM 440 O PRO A 473 -0.885 10.636 -2.077 1.00 0.00 O ATOM 441 CB PRO A 473 -1.891 13.566 -0.866 1.00 0.00 C ATOM 442 CG PRO A 473 -1.036 13.235 0.311 1.00 0.00 C ATOM 443 CD PRO A 473 -1.720 12.099 1.019 1.00 0.00 C ATOM 0 HA PRO A 473 -3.496 12.318 -1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 473 -1.303 14.005 -1.672 1.00 0.00 H new ATOM 0 HB3 PRO A 473 -2.663 14.289 -0.604 1.00 0.00 H new ATOM 0 HG2 PRO A 473 -0.033 12.949 -0.005 1.00 0.00 H new ATOM 0 HG3 PRO A 473 -0.930 14.097 0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 473 -0.999 11.409 1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 473 -2.354 12.457 1.831 1.00 0.00 H new ATOM 451 N ASN A 474 -1.764 12.028 -3.599 1.00 0.00 N ATOM 452 CA ASN A 474 -0.970 11.479 -4.692 1.00 0.00 C ATOM 453 C ASN A 474 0.468 11.972 -4.576 1.00 0.00 C ATOM 454 O ASN A 474 0.786 13.083 -4.991 1.00 0.00 O ATOM 455 CB ASN A 474 -1.554 11.872 -6.055 1.00 0.00 C ATOM 456 CG ASN A 474 -3.038 11.557 -6.176 1.00 0.00 C ATOM 457 OD1 ASN A 474 -3.367 10.362 -6.643 1.00 0.00 O flip ATOM 458 ND2 ASN A 474 -3.887 12.390 -5.858 1.00 0.00 N flip ATOM 0 H ASN A 474 -2.398 12.779 -3.870 1.00 0.00 H new ATOM 0 HA ASN A 474 -0.991 10.392 -4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 474 -1.400 12.939 -6.217 1.00 0.00 H new ATOM 0 HB3 ASN A 474 -1.011 11.348 -6.842 1.00 0.00 H new ATOM 0 HD21 ASN A 474 -3.599 13.301 -5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 474 -4.878 12.169 -5.951 1.00 0.00 H new ATOM 465 N LEU A 475 1.329 11.149 -3.991 1.00 0.00 N ATOM 466 CA LEU A 475 2.681 11.578 -3.649 1.00 0.00 C ATOM 467 C LEU A 475 3.714 11.146 -4.683 1.00 0.00 C ATOM 468 O LEU A 475 4.805 11.712 -4.733 1.00 0.00 O ATOM 469 CB LEU A 475 3.058 11.050 -2.263 1.00 0.00 C ATOM 470 CG LEU A 475 2.229 11.628 -1.118 1.00 0.00 C ATOM 471 CD1 LEU A 475 2.581 10.951 0.194 1.00 0.00 C ATOM 472 CD2 LEU A 475 2.441 13.132 -1.015 1.00 0.00 C ATOM 0 H LEU A 475 1.117 10.183 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 475 2.684 12.668 -3.641 1.00 0.00 H new ATOM 0 HB2 LEU A 475 2.952 9.965 -2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 475 4.110 11.268 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 475 1.176 11.440 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 475 1.979 11.378 0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 475 2.379 9.883 0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 475 3.638 11.106 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 475 1.843 13.528 -0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 475 3.495 13.339 -0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 475 2.137 13.607 -1.948 1.00 0.00 H new ATOM 484 N LYS A 476 3.373 10.134 -5.489 1.00 0.00 N ATOM 485 CA LYS A 476 4.246 9.647 -6.574 1.00 0.00 C ATOM 486 C LYS A 476 5.516 8.969 -6.033 1.00 0.00 C ATOM 487 O LYS A 476 6.330 8.461 -6.806 1.00 0.00 O ATOM 488 CB LYS A 476 4.657 10.801 -7.504 1.00 0.00 C ATOM 489 CG LYS A 476 3.501 11.609 -8.082 1.00 0.00 C ATOM 490 CD LYS A 476 4.005 12.917 -8.680 1.00 0.00 C ATOM 491 CE LYS A 476 2.869 13.841 -9.099 1.00 0.00 C ATOM 492 NZ LYS A 476 2.326 13.512 -10.443 1.00 0.00 N ATOM 0 H LYS A 476 2.490 9.629 -5.412 1.00 0.00 H new ATOM 0 HA LYS A 476 3.668 8.909 -7.131 1.00 0.00 H new ATOM 0 HB2 LYS A 476 5.312 11.476 -6.952 1.00 0.00 H new ATOM 0 HB3 LYS A 476 5.242 10.392 -8.328 1.00 0.00 H new ATOM 0 HG2 LYS A 476 2.990 11.026 -8.848 1.00 0.00 H new ATOM 0 HG3 LYS A 476 2.770 11.818 -7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 476 4.635 13.427 -7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 476 4.631 12.700 -9.546 1.00 0.00 H new ATOM 0 HE2 LYS A 476 2.067 13.780 -8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 476 3.225 14.871 -9.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 476 1.557 14.171 -10.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 476 3.082 13.595 -11.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 476 1.959 12.539 -10.441 1.00 0.00 H new ATOM 506 N LYS A 477 5.672 8.949 -4.711 1.00 0.00 N ATOM 507 CA LYS A 477 6.920 8.514 -4.072 1.00 0.00 C ATOM 508 C LYS A 477 7.207 7.026 -4.253 1.00 0.00 C ATOM 509 O LYS A 477 6.293 6.217 -4.415 1.00 0.00 O ATOM 510 CB LYS A 477 6.898 8.833 -2.573 1.00 0.00 C ATOM 511 CG LYS A 477 7.178 10.280 -2.240 1.00 0.00 C ATOM 512 CD LYS A 477 7.350 10.457 -0.742 1.00 0.00 C ATOM 513 CE LYS A 477 7.820 11.857 -0.395 1.00 0.00 C ATOM 514 NZ LYS A 477 8.155 11.977 1.045 1.00 0.00 N ATOM 0 H LYS A 477 4.945 9.231 -4.053 1.00 0.00 H new ATOM 0 HA LYS A 477 7.716 9.067 -4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 477 5.922 8.562 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 477 7.635 8.207 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 477 8.079 10.611 -2.757 1.00 0.00 H new ATOM 0 HG3 LYS A 477 6.359 10.906 -2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 477 6.404 10.256 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 477 8.070 9.728 -0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 477 8.695 12.107 -0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 477 7.042 12.577 -0.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 477 8.473 12.946 1.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 477 7.313 11.762 1.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 477 8.915 11.307 1.282 1.00 0.00 H new ATOM 528 N PRO A 478 8.505 6.664 -4.237 1.00 0.00 N ATOM 529 CA PRO A 478 8.957 5.265 -4.214 1.00 0.00 C ATOM 530 C PRO A 478 8.334 4.478 -3.067 1.00 0.00 C ATOM 531 O PRO A 478 8.371 4.905 -1.911 1.00 0.00 O ATOM 532 CB PRO A 478 10.466 5.389 -4.007 1.00 0.00 C ATOM 533 CG PRO A 478 10.813 6.713 -4.585 1.00 0.00 C ATOM 534 CD PRO A 478 9.645 7.604 -4.276 1.00 0.00 C ATOM 0 HA PRO A 478 8.675 4.729 -5.120 1.00 0.00 H new ATOM 0 HB2 PRO A 478 10.727 5.336 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 478 11.003 4.584 -4.509 1.00 0.00 H new ATOM 0 HG2 PRO A 478 11.731 7.104 -4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 478 10.978 6.641 -5.660 1.00 0.00 H new ATOM 0 HD2 PRO A 478 9.773 8.121 -3.325 1.00 0.00 H new ATOM 0 HD3 PRO A 478 9.510 8.370 -5.040 1.00 0.00 H new ATOM 542 N THR A 479 7.670 3.321 -3.386 1.00 0.00 N ATOM 543 CA THR A 479 7.065 2.521 -2.405 1.00 0.00 C ATOM 544 C THR A 479 7.558 1.076 -2.391 1.00 0.00 C ATOM 545 O THR A 479 8.078 0.574 -3.390 1.00 0.00 O ATOM 546 CB THR A 479 5.550 2.555 -2.680 1.00 0.00 C ATOM 547 OG1 THR A 479 5.307 2.455 -4.086 1.00 0.00 O ATOM 548 CG2 THR A 479 4.927 3.836 -2.143 1.00 0.00 C ATOM 0 H THR A 479 7.570 2.967 -4.337 1.00 0.00 H new ATOM 0 HA THR A 479 7.324 2.921 -1.425 1.00 0.00 H new ATOM 0 HB THR A 479 5.093 1.708 -2.169 1.00 0.00 H new ATOM 0 HG1 THR A 479 5.062 1.533 -4.311 1.00 0.00 H new ATOM 0 HG21 THR A 479 3.857 3.835 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 479 5.088 3.896 -1.067 1.00 0.00 H new ATOM 0 HG23 THR A 479 5.389 4.696 -2.627 1.00 0.00 H new ATOM 556 N VAL A 480 7.403 0.423 -1.248 1.00 0.00 N ATOM 557 CA VAL A 480 7.799 -0.968 -1.093 1.00 0.00 C ATOM 558 C VAL A 480 6.629 -1.882 -1.458 1.00 0.00 C ATOM 559 O VAL A 480 5.479 -1.573 -1.153 1.00 0.00 O ATOM 560 CB VAL A 480 8.249 -1.249 0.359 1.00 0.00 C ATOM 561 CG1 VAL A 480 8.795 -2.657 0.506 1.00 0.00 C ATOM 562 CG2 VAL A 480 9.283 -0.232 0.808 1.00 0.00 C ATOM 0 H VAL A 480 7.002 0.840 -0.408 1.00 0.00 H new ATOM 0 HA VAL A 480 8.638 -1.167 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 480 7.371 -1.160 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 480 9.102 -2.822 1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 480 8.022 -3.377 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 480 9.654 -2.785 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 480 9.586 -0.449 1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 480 10.153 -0.285 0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 480 8.854 0.769 0.761 1.00 0.00 H new ATOM 572 N TRP A 481 6.914 -3.000 -2.111 1.00 0.00 N ATOM 573 CA TRP A 481 5.858 -3.894 -2.570 1.00 0.00 C ATOM 574 C TRP A 481 5.584 -5.006 -1.569 1.00 0.00 C ATOM 575 O TRP A 481 6.359 -5.953 -1.437 1.00 0.00 O ATOM 576 CB TRP A 481 6.200 -4.482 -3.941 1.00 0.00 C ATOM 577 CG TRP A 481 6.142 -3.459 -5.029 1.00 0.00 C ATOM 578 CD1 TRP A 481 7.127 -3.130 -5.915 1.00 0.00 C ATOM 579 CD2 TRP A 481 5.033 -2.615 -5.327 1.00 0.00 C ATOM 580 NE1 TRP A 481 6.689 -2.130 -6.752 1.00 0.00 N ATOM 581 CE2 TRP A 481 5.405 -1.798 -6.408 1.00 0.00 C ATOM 582 CE3 TRP A 481 3.753 -2.479 -4.785 1.00 0.00 C ATOM 583 CZ2 TRP A 481 4.543 -0.851 -6.951 1.00 0.00 C ATOM 584 CZ3 TRP A 481 2.900 -1.541 -5.319 1.00 0.00 C ATOM 585 CH2 TRP A 481 3.296 -0.737 -6.396 1.00 0.00 C ATOM 0 H TRP A 481 7.860 -3.309 -2.334 1.00 0.00 H new ATOM 0 HA TRP A 481 4.949 -3.300 -2.661 1.00 0.00 H new ATOM 0 HB2 TRP A 481 7.199 -4.917 -3.908 1.00 0.00 H new ATOM 0 HB3 TRP A 481 5.507 -5.292 -4.170 1.00 0.00 H new ATOM 0 HD1 TRP A 481 8.105 -3.587 -5.953 1.00 0.00 H new ATOM 0 HE1 TRP A 481 7.231 -1.706 -7.505 1.00 0.00 H new ATOM 0 HE3 TRP A 481 3.438 -3.100 -3.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 481 4.846 -0.228 -7.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 481 1.911 -1.423 -4.902 1.00 0.00 H new ATOM 0 HH2 TRP A 481 2.603 -0.012 -6.797 1.00 0.00 H new ATOM 596 N ARG A 482 4.471 -4.880 -0.863 1.00 0.00 N ATOM 597 CA ARG A 482 4.042 -5.904 0.076 1.00 0.00 C ATOM 598 C ARG A 482 2.635 -6.381 -0.283 1.00 0.00 C ATOM 599 O ARG A 482 1.687 -5.595 -0.280 1.00 0.00 O ATOM 600 CB ARG A 482 4.057 -5.359 1.504 1.00 0.00 C ATOM 601 CG ARG A 482 5.433 -4.938 2.005 1.00 0.00 C ATOM 602 CD ARG A 482 6.318 -6.129 2.343 1.00 0.00 C ATOM 603 NE ARG A 482 7.532 -5.712 3.045 1.00 0.00 N ATOM 604 CZ ARG A 482 8.535 -6.531 3.363 1.00 0.00 C ATOM 605 NH1 ARG A 482 8.491 -7.811 3.007 1.00 0.00 N ATOM 606 NH2 ARG A 482 9.580 -6.069 4.044 1.00 0.00 N ATOM 0 H ARG A 482 3.847 -4.076 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 482 4.733 -6.745 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 482 3.386 -4.502 1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 482 3.657 -6.120 2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 482 5.923 -4.329 1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 482 5.318 -4.312 2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 482 5.762 -6.833 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 482 6.588 -6.655 1.427 1.00 0.00 H new ATOM 0 HE ARG A 482 7.617 -4.730 3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 482 7.688 -8.169 2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 482 9.260 -8.435 3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 482 9.614 -5.088 4.323 1.00 0.00 H new ATOM 0 HH22 ARG A 482 10.347 -6.695 4.287 1.00 0.00 H new ATOM 620 N ARG A 483 2.504 -7.662 -0.610 1.00 0.00 N ATOM 621 CA ARG A 483 1.207 -8.216 -0.991 1.00 0.00 C ATOM 622 C ARG A 483 0.415 -8.704 0.227 1.00 0.00 C ATOM 623 O ARG A 483 -0.751 -8.351 0.391 1.00 0.00 O ATOM 624 CB ARG A 483 1.376 -9.338 -2.026 1.00 0.00 C ATOM 625 CG ARG A 483 2.228 -10.511 -1.561 1.00 0.00 C ATOM 626 CD ARG A 483 2.398 -11.539 -2.664 1.00 0.00 C ATOM 627 NE ARG A 483 3.078 -12.747 -2.192 1.00 0.00 N ATOM 628 CZ ARG A 483 3.530 -13.709 -3.001 1.00 0.00 C ATOM 629 NH1 ARG A 483 3.443 -13.571 -4.317 1.00 0.00 N ATOM 630 NH2 ARG A 483 4.082 -14.804 -2.497 1.00 0.00 N ATOM 0 H ARG A 483 3.272 -8.333 -0.620 1.00 0.00 H new ATOM 0 HA ARG A 483 0.630 -7.413 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 483 0.389 -9.710 -2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 483 1.822 -8.918 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 483 3.206 -10.150 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 483 1.764 -10.979 -0.693 1.00 0.00 H new ATOM 0 HD2 ARG A 483 1.420 -11.807 -3.063 1.00 0.00 H new ATOM 0 HD3 ARG A 483 2.967 -11.100 -3.483 1.00 0.00 H new ATOM 0 HE ARG A 483 3.214 -12.860 -1.188 1.00 0.00 H new ATOM 0 HH11 ARG A 483 3.030 -12.728 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 483 3.789 -14.308 -4.931 1.00 0.00 H new ATOM 0 HH21 ARG A 483 4.163 -14.915 -1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 483 4.425 -15.535 -3.120 1.00 0.00 H new ATOM 644 N GLY A 484 1.054 -9.483 1.089 1.00 0.00 N ATOM 645 CA GLY A 484 0.370 -10.029 2.245 1.00 0.00 C ATOM 646 C GLY A 484 1.240 -10.015 3.475 1.00 0.00 C ATOM 647 O GLY A 484 2.431 -9.704 3.392 1.00 0.00 O ATOM 0 H GLY A 484 2.036 -9.747 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 484 -0.536 -9.454 2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 484 0.059 -11.052 2.033 1.00 0.00 H new ATOM 651 N HIS A 485 0.647 -10.340 4.613 1.00 0.00 N ATOM 652 CA HIS A 485 1.358 -10.363 5.882 1.00 0.00 C ATOM 653 C HIS A 485 0.929 -11.574 6.694 1.00 0.00 C ATOM 654 O HIS A 485 1.671 -12.449 6.959 1.00 0.00 O ATOM 655 CB HIS A 485 1.089 -9.090 6.686 1.00 0.00 C ATOM 656 CG HIS A 485 1.532 -7.839 5.999 1.00 0.00 C ATOM 657 ND1 HIS A 485 2.837 -7.588 5.639 1.00 0.00 N ATOM 658 CD2 HIS A 485 0.811 -6.771 5.571 1.00 0.00 C ATOM 659 CE1 HIS A 485 2.866 -6.408 5.009 1.00 0.00 C ATOM 660 NE2 HIS A 485 1.667 -5.872 4.943 1.00 0.00 N ATOM 661 OXT HIS A 485 -0.266 -11.656 7.046 1.00 0.00 O ATOM 0 H HIS A 485 -0.338 -10.595 4.683 1.00 0.00 H new ATOM 0 HA HIS A 485 2.426 -10.421 5.670 1.00 0.00 H new ATOM 0 HB2 HIS A 485 0.021 -9.021 6.893 1.00 0.00 H new ATOM 0 HB3 HIS A 485 1.596 -9.165 7.648 1.00 0.00 H new ATOM 0 HD1 HIS A 485 3.638 -8.193 5.820 1.00 0.00 H new ATOM 0 HD2 HIS A 485 -0.254 -6.641 5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 485 3.759 -5.954 4.606 1.00 0.00 H new