USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 438 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 462 LYS NZ :NH3+ 134:sc= 1.15 (180deg=0) USER MOD Set 1.2: A 464 ASN : amide:sc= 0.828 K(o=2,f=-6.6!) USER MOD Set 2.1: A 443 LYS NZ :NH3+ -115:sc= 0.925 (180deg=0.0381) USER MOD Set 2.2: A 459 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 412 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 434 CYS SG : rot 140:sc= -1.03 USER MOD Set 3.3: A 436 THR OG1 : rot -53:sc= 1! USER MOD Set 3.4: A 439 CYS SG : rot -113:sc= -2.31 USER MOD Set 3.5: A 463 HIS : no HE2:sc= -3.61 X(o=-14,f=-14) USER MOD Set 3.6: A 465 HIS : no HD1:sc= -8.44! C(o=-14!,f=-15!) USER MOD Set 4.1: A 419 GLN : amide:sc= 0.251 K(o=0.51,f=0) USER MOD Set 4.2: A 430 SER OG : rot -75:sc= 0.264 USER MOD Set 5.1: A 417 TYR OH : rot 180:sc= -0.31 USER MOD Set 5.2: A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 416 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 420 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 423 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 ASN : amide:sc= -3.43! C(o=-3.4!,f=-13!) USER MOD Single : A 427 TYR OH : rot 30:sc= -1.46 USER MOD Single : A 431 TYR OH : rot 180:sc= 0.0245 USER MOD Single : A 432 TYR OH : rot 180:sc= -0.841 USER MOD Single : A 435 THR OG1 : rot 180:sc= -0.709 USER MOD Single : A 444 HIS : no HE2:sc= 1.18 K(o=1.2,f=-3.7!) USER MOD Single : A 450 THR OG1 : rot -43:sc= 1.17 USER MOD Single : A 453 LYS NZ :NH3+ -161:sc= 0.849 (180deg=-0.0394) USER MOD Single : A 457 THR OG1 : rot 180:sc= 0 USER MOD Single : A 458 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N TYR A 412 7.199 9.155 -8.651 1.00 0.00 N ATOM 71 CA TYR A 412 6.087 8.239 -8.943 1.00 0.00 C ATOM 72 C TYR A 412 4.923 8.467 -7.981 1.00 0.00 C ATOM 73 O TYR A 412 5.039 9.225 -7.017 1.00 0.00 O ATOM 74 CB TYR A 412 6.532 6.769 -8.860 1.00 0.00 C ATOM 75 CG TYR A 412 7.063 6.189 -10.162 1.00 0.00 C ATOM 76 CD1 TYR A 412 6.938 6.869 -11.372 1.00 0.00 C ATOM 77 CD2 TYR A 412 7.705 4.955 -10.174 1.00 0.00 C ATOM 78 CE1 TYR A 412 7.433 6.337 -12.545 1.00 0.00 C ATOM 79 CE2 TYR A 412 8.202 4.419 -11.346 1.00 0.00 C ATOM 80 CZ TYR A 412 8.064 5.113 -12.528 1.00 0.00 C ATOM 81 OH TYR A 412 8.559 4.582 -13.696 1.00 0.00 O ATOM 0 HA TYR A 412 5.760 8.450 -9.961 1.00 0.00 H new ATOM 0 HB2 TYR A 412 7.305 6.681 -8.097 1.00 0.00 H new ATOM 0 HB3 TYR A 412 5.687 6.166 -8.528 1.00 0.00 H new ATOM 0 HD1 TYR A 412 6.445 7.830 -11.392 1.00 0.00 H new ATOM 0 HD2 TYR A 412 7.817 4.406 -9.251 1.00 0.00 H new ATOM 0 HE1 TYR A 412 7.326 6.879 -13.473 1.00 0.00 H new ATOM 0 HE2 TYR A 412 8.697 3.459 -11.336 1.00 0.00 H new ATOM 0 HH TYR A 412 8.975 3.714 -13.510 1.00 0.00 H new ATOM 91 N ARG A 413 3.804 7.794 -8.248 1.00 0.00 N ATOM 92 CA ARG A 413 2.617 7.908 -7.405 1.00 0.00 C ATOM 93 C ARG A 413 2.263 6.555 -6.797 1.00 0.00 C ATOM 94 O ARG A 413 2.154 5.552 -7.508 1.00 0.00 O ATOM 95 CB ARG A 413 1.430 8.454 -8.209 1.00 0.00 C ATOM 96 CG ARG A 413 1.115 7.656 -9.464 1.00 0.00 C ATOM 97 CD ARG A 413 0.622 8.559 -10.584 1.00 0.00 C ATOM 98 NE ARG A 413 -0.775 8.947 -10.398 1.00 0.00 N ATOM 99 CZ ARG A 413 -1.810 8.284 -10.914 1.00 0.00 C ATOM 100 NH1 ARG A 413 -1.615 7.186 -11.636 1.00 0.00 N ATOM 101 NH2 ARG A 413 -3.045 8.715 -10.701 1.00 0.00 N ATOM 0 H ARG A 413 3.696 7.164 -9.043 1.00 0.00 H new ATOM 0 HA ARG A 413 2.839 8.607 -6.599 1.00 0.00 H new ATOM 0 HB2 ARG A 413 0.547 8.470 -7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 413 1.638 9.486 -8.490 1.00 0.00 H new ATOM 0 HG2 ARG A 413 2.007 7.121 -9.791 1.00 0.00 H new ATOM 0 HG3 ARG A 413 0.358 6.905 -9.239 1.00 0.00 H new ATOM 0 HD2 ARG A 413 1.244 9.453 -10.630 1.00 0.00 H new ATOM 0 HD3 ARG A 413 0.732 8.045 -11.539 1.00 0.00 H new ATOM 0 HE ARG A 413 -0.970 9.777 -9.838 1.00 0.00 H new ATOM 0 HH11 ARG A 413 -0.668 6.844 -11.799 1.00 0.00 H new ATOM 0 HH12 ARG A 413 -2.412 6.685 -12.027 1.00 0.00 H new ATOM 0 HH21 ARG A 413 -3.203 9.554 -10.142 1.00 0.00 H new ATOM 0 HH22 ARG A 413 -3.837 8.208 -11.096 1.00 0.00 H new ATOM 115 N TRP A 414 2.104 6.529 -5.477 1.00 0.00 N ATOM 116 CA TRP A 414 1.790 5.291 -4.771 1.00 0.00 C ATOM 117 C TRP A 414 0.556 5.439 -3.884 1.00 0.00 C ATOM 118 O TRP A 414 0.328 6.488 -3.280 1.00 0.00 O ATOM 119 CB TRP A 414 2.990 4.870 -3.925 1.00 0.00 C ATOM 120 CG TRP A 414 4.270 4.841 -4.706 1.00 0.00 C ATOM 121 CD1 TRP A 414 5.094 5.898 -4.973 1.00 0.00 C ATOM 122 CD2 TRP A 414 4.864 3.700 -5.328 1.00 0.00 C ATOM 123 NE1 TRP A 414 6.167 5.481 -5.724 1.00 0.00 N ATOM 124 CE2 TRP A 414 6.047 4.133 -5.956 1.00 0.00 C ATOM 125 CE3 TRP A 414 4.506 2.354 -5.412 1.00 0.00 C ATOM 126 CZ2 TRP A 414 6.876 3.259 -6.661 1.00 0.00 C ATOM 127 CZ3 TRP A 414 5.328 1.488 -6.112 1.00 0.00 C ATOM 128 CH2 TRP A 414 6.501 1.944 -6.728 1.00 0.00 C ATOM 0 H TRP A 414 2.187 7.349 -4.876 1.00 0.00 H new ATOM 0 HA TRP A 414 1.570 4.526 -5.515 1.00 0.00 H new ATOM 0 HB2 TRP A 414 3.097 5.558 -3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 414 2.804 3.882 -3.505 1.00 0.00 H new ATOM 0 HD1 TRP A 414 4.927 6.912 -4.642 1.00 0.00 H new ATOM 0 HE1 TRP A 414 6.927 6.075 -6.055 1.00 0.00 H new ATOM 0 HE3 TRP A 414 3.604 1.994 -4.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 414 7.781 3.608 -7.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 414 5.061 0.444 -6.185 1.00 0.00 H new ATOM 0 HH2 TRP A 414 7.122 1.244 -7.267 1.00 0.00 H new ATOM 139 N ARG A 415 -0.240 4.373 -3.817 1.00 0.00 N ATOM 140 CA ARG A 415 -1.458 4.363 -3.013 1.00 0.00 C ATOM 141 C ARG A 415 -1.272 3.520 -1.748 1.00 0.00 C ATOM 142 O ARG A 415 -0.864 2.360 -1.821 1.00 0.00 O ATOM 143 CB ARG A 415 -2.628 3.826 -3.849 1.00 0.00 C ATOM 144 CG ARG A 415 -3.824 3.369 -3.028 1.00 0.00 C ATOM 145 CD ARG A 415 -5.137 3.765 -3.683 1.00 0.00 C ATOM 146 NE ARG A 415 -5.348 3.077 -4.953 1.00 0.00 N ATOM 147 CZ ARG A 415 -5.688 1.793 -5.053 1.00 0.00 C ATOM 148 NH1 ARG A 415 -5.862 1.061 -3.961 1.00 0.00 N ATOM 149 NH2 ARG A 415 -5.858 1.241 -6.246 1.00 0.00 N ATOM 0 H ARG A 415 -0.060 3.500 -4.314 1.00 0.00 H new ATOM 0 HA ARG A 415 -1.680 5.385 -2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 415 -2.952 4.603 -4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 415 -2.275 2.990 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 415 -3.790 2.286 -2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 415 -3.769 3.804 -2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 415 -5.961 3.538 -3.007 1.00 0.00 H new ATOM 0 HD3 ARG A 415 -5.148 4.842 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 415 -5.228 3.611 -5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 415 -5.736 1.481 -3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 415 -6.122 0.078 -4.042 1.00 0.00 H new ATOM 0 HH21 ARG A 415 -5.728 1.800 -7.090 1.00 0.00 H new ATOM 0 HH22 ARG A 415 -6.118 0.258 -6.321 1.00 0.00 H new ATOM 163 N LYS A 416 -1.582 4.117 -0.596 1.00 0.00 N ATOM 164 CA LYS A 416 -1.457 3.437 0.695 1.00 0.00 C ATOM 165 C LYS A 416 -2.744 2.699 1.051 1.00 0.00 C ATOM 166 O LYS A 416 -3.676 3.293 1.593 1.00 0.00 O ATOM 167 CB LYS A 416 -1.132 4.451 1.791 1.00 0.00 C ATOM 168 CG LYS A 416 -0.683 3.816 3.098 1.00 0.00 C ATOM 169 CD LYS A 416 -1.739 3.962 4.182 1.00 0.00 C ATOM 170 CE LYS A 416 -1.937 5.417 4.576 1.00 0.00 C ATOM 171 NZ LYS A 416 -3.282 5.657 5.166 1.00 0.00 N ATOM 0 H LYS A 416 -1.924 5.076 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 416 -0.649 2.710 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 416 -0.349 5.120 1.434 1.00 0.00 H new ATOM 0 HB3 LYS A 416 -2.013 5.064 1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 416 -0.471 2.759 2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 416 0.246 4.281 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 416 -2.684 3.548 3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 416 -1.445 3.384 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 416 -1.169 5.706 5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 416 -1.808 6.051 3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 416 -3.375 6.661 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 416 -4.015 5.406 4.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 416 -3.397 5.072 6.018 1.00 0.00 H new ATOM 185 N TYR A 417 -2.807 1.413 0.718 1.00 0.00 N ATOM 186 CA TYR A 417 -4.008 0.628 0.985 1.00 0.00 C ATOM 187 C TYR A 417 -3.738 -0.639 1.802 1.00 0.00 C ATOM 188 O TYR A 417 -2.673 -1.252 1.709 1.00 0.00 O ATOM 189 CB TYR A 417 -4.668 0.236 -0.338 1.00 0.00 C ATOM 190 CG TYR A 417 -3.825 -0.704 -1.168 1.00 0.00 C ATOM 191 CD1 TYR A 417 -2.848 -0.216 -2.027 1.00 0.00 C ATOM 192 CD2 TYR A 417 -4.001 -2.080 -1.089 1.00 0.00 C ATOM 193 CE1 TYR A 417 -2.071 -1.074 -2.783 1.00 0.00 C ATOM 194 CE2 TYR A 417 -3.228 -2.942 -1.841 1.00 0.00 C ATOM 195 CZ TYR A 417 -2.264 -2.435 -2.687 1.00 0.00 C ATOM 196 OH TYR A 417 -1.493 -3.292 -3.438 1.00 0.00 O ATOM 0 H TYR A 417 -2.051 0.897 0.268 1.00 0.00 H new ATOM 0 HA TYR A 417 -4.666 1.260 1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 417 -5.629 -0.235 -0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 417 -4.872 1.137 -0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 417 -2.693 0.850 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 417 -4.755 -2.482 -0.428 1.00 0.00 H new ATOM 0 HE1 TYR A 417 -1.316 -0.679 -3.446 1.00 0.00 H new ATOM 0 HE2 TYR A 417 -3.378 -4.009 -1.767 1.00 0.00 H new ATOM 0 HH TYR A 417 -1.756 -4.217 -3.251 1.00 0.00 H new ATOM 206 N GLY A 418 -4.753 -1.023 2.580 1.00 0.00 N ATOM 207 CA GLY A 418 -4.687 -2.226 3.393 1.00 0.00 C ATOM 208 C GLY A 418 -3.698 -2.155 4.545 1.00 0.00 C ATOM 209 O GLY A 418 -2.618 -2.739 4.468 1.00 0.00 O ATOM 0 H GLY A 418 -5.632 -0.511 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.679 -2.433 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -4.420 -3.067 2.753 1.00 0.00 H new ATOM 213 N GLN A 419 -4.060 -1.460 5.621 1.00 0.00 N ATOM 214 CA GLN A 419 -3.178 -1.358 6.777 1.00 0.00 C ATOM 215 C GLN A 419 -3.257 -2.623 7.630 1.00 0.00 C ATOM 216 O GLN A 419 -4.288 -2.917 8.236 1.00 0.00 O ATOM 217 CB GLN A 419 -3.531 -0.135 7.624 1.00 0.00 C ATOM 218 CG GLN A 419 -2.402 0.307 8.540 1.00 0.00 C ATOM 219 CD GLN A 419 -1.690 1.545 8.033 1.00 0.00 C ATOM 220 OE1 GLN A 419 -0.885 1.476 7.105 1.00 0.00 O ATOM 221 NE2 GLN A 419 -1.983 2.688 8.643 1.00 0.00 N ATOM 0 H GLN A 419 -4.947 -0.965 5.715 1.00 0.00 H new ATOM 0 HA GLN A 419 -2.158 -1.245 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 419 -3.799 0.690 6.964 1.00 0.00 H new ATOM 0 HB3 GLN A 419 -4.411 -0.360 8.226 1.00 0.00 H new ATOM 0 HG2 GLN A 419 -2.802 0.504 9.534 1.00 0.00 H new ATOM 0 HG3 GLN A 419 -1.682 -0.505 8.641 1.00 0.00 H new ATOM 0 HE21 GLN A 419 -2.657 2.699 9.409 1.00 0.00 H new ATOM 0 HE22 GLN A 419 -1.534 3.554 8.346 1.00 0.00 H new ATOM 230 N LYS A 420 -2.156 -3.363 7.670 1.00 0.00 N ATOM 231 CA LYS A 420 -2.079 -4.598 8.446 1.00 0.00 C ATOM 232 C LYS A 420 -0.870 -4.564 9.371 1.00 0.00 C ATOM 233 O LYS A 420 0.141 -3.943 9.045 1.00 0.00 O ATOM 234 CB LYS A 420 -1.989 -5.808 7.512 1.00 0.00 C ATOM 235 CG LYS A 420 -2.562 -7.080 8.112 1.00 0.00 C ATOM 236 CD LYS A 420 -2.026 -8.318 7.412 1.00 0.00 C ATOM 237 CE LYS A 420 -2.865 -8.677 6.197 1.00 0.00 C ATOM 238 NZ LYS A 420 -2.362 -9.902 5.517 1.00 0.00 N ATOM 0 H LYS A 420 -1.298 -3.129 7.171 1.00 0.00 H new ATOM 0 HA LYS A 420 -2.983 -4.686 9.049 1.00 0.00 H new ATOM 0 HB2 LYS A 420 -2.518 -5.582 6.586 1.00 0.00 H new ATOM 0 HB3 LYS A 420 -0.945 -5.978 7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 420 -2.316 -7.126 9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 420 -3.649 -7.061 8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 420 -0.994 -8.146 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 420 -2.016 -9.156 8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 420 -3.900 -8.831 6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -2.861 -7.844 5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 -2.961 -10.113 4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -1.383 -9.747 5.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 -2.390 -10.703 6.180 1.00 0.00 H new ATOM 252 N VAL A 421 -0.962 -5.225 10.522 1.00 0.00 N ATOM 253 CA VAL A 421 0.149 -5.249 11.466 1.00 0.00 C ATOM 254 C VAL A 421 0.695 -6.661 11.660 1.00 0.00 C ATOM 255 O VAL A 421 -0.050 -7.639 11.608 1.00 0.00 O ATOM 256 CB VAL A 421 -0.261 -4.667 12.839 1.00 0.00 C ATOM 257 CG1 VAL A 421 -1.053 -3.381 12.662 1.00 0.00 C ATOM 258 CG2 VAL A 421 -1.061 -5.682 13.648 1.00 0.00 C ATOM 0 H VAL A 421 -1.786 -5.746 10.821 1.00 0.00 H new ATOM 0 HA VAL A 421 0.933 -4.626 11.036 1.00 0.00 H new ATOM 0 HB VAL A 421 0.650 -4.438 13.392 1.00 0.00 H new ATOM 0 HG11 VAL A 421 -1.332 -2.988 13.640 1.00 0.00 H new ATOM 0 HG12 VAL A 421 -0.442 -2.647 12.136 1.00 0.00 H new ATOM 0 HG13 VAL A 421 -1.954 -3.585 12.083 1.00 0.00 H new ATOM 0 HG21 VAL A 421 -1.336 -5.246 14.609 1.00 0.00 H new ATOM 0 HG22 VAL A 421 -1.964 -5.953 13.101 1.00 0.00 H new ATOM 0 HG23 VAL A 421 -0.456 -6.573 13.814 1.00 0.00 H new ATOM 268 N VAL A 422 1.995 -6.752 11.913 1.00 0.00 N ATOM 269 CA VAL A 422 2.638 -8.039 12.151 1.00 0.00 C ATOM 270 C VAL A 422 2.782 -8.273 13.650 1.00 0.00 C ATOM 271 O VAL A 422 2.970 -7.309 14.414 1.00 0.00 O ATOM 272 CB VAL A 422 4.028 -8.145 11.479 1.00 0.00 C ATOM 273 CG1 VAL A 422 3.918 -8.858 10.141 1.00 0.00 C ATOM 274 CG2 VAL A 422 4.664 -6.771 11.305 1.00 0.00 C ATOM 0 H VAL A 422 2.624 -5.951 11.959 1.00 0.00 H new ATOM 0 HA VAL A 422 2.000 -8.802 11.705 1.00 0.00 H new ATOM 0 HB VAL A 422 4.674 -8.730 12.133 1.00 0.00 H new ATOM 0 HG11 VAL A 422 4.904 -8.924 9.682 1.00 0.00 H new ATOM 0 HG12 VAL A 422 3.521 -9.862 10.295 1.00 0.00 H new ATOM 0 HG13 VAL A 422 3.249 -8.300 9.485 1.00 0.00 H new ATOM 0 HG21 VAL A 422 5.639 -6.879 10.830 1.00 0.00 H new ATOM 0 HG22 VAL A 422 4.023 -6.150 10.680 1.00 0.00 H new ATOM 0 HG23 VAL A 422 4.785 -6.300 12.281 1.00 0.00 H new ATOM 284 N LYS A 423 2.708 -9.550 14.065 1.00 0.00 N ATOM 285 CA LYS A 423 2.835 -9.924 15.471 1.00 0.00 C ATOM 286 C LYS A 423 4.247 -10.416 15.766 1.00 0.00 C ATOM 287 O LYS A 423 4.912 -10.990 14.904 1.00 0.00 O ATOM 288 CB LYS A 423 1.813 -11.010 15.828 1.00 0.00 C ATOM 289 CG LYS A 423 2.014 -11.616 17.210 1.00 0.00 C ATOM 290 CD LYS A 423 0.873 -12.552 17.581 1.00 0.00 C ATOM 291 CE LYS A 423 1.330 -14.002 17.624 1.00 0.00 C ATOM 292 NZ LYS A 423 0.344 -14.875 18.318 1.00 0.00 N ATOM 0 H LYS A 423 2.560 -10.340 13.436 1.00 0.00 H new ATOM 0 HA LYS A 423 2.638 -9.042 16.081 1.00 0.00 H new ATOM 0 HB2 LYS A 423 0.811 -10.585 15.771 1.00 0.00 H new ATOM 0 HB3 LYS A 423 1.866 -11.804 15.083 1.00 0.00 H new ATOM 0 HG2 LYS A 423 2.957 -12.162 17.235 1.00 0.00 H new ATOM 0 HG3 LYS A 423 2.088 -10.819 17.950 1.00 0.00 H new ATOM 0 HD2 LYS A 423 0.470 -12.268 18.553 1.00 0.00 H new ATOM 0 HD3 LYS A 423 0.065 -12.446 16.857 1.00 0.00 H new ATOM 0 HE2 LYS A 423 1.483 -14.364 16.608 1.00 0.00 H new ATOM 0 HE3 LYS A 423 2.292 -14.064 18.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 0.693 -15.855 18.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 0.216 -14.545 19.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 -0.567 -14.836 17.818 1.00 0.00 H new ATOM 306 N GLY A 424 4.718 -10.116 16.967 1.00 0.00 N ATOM 307 CA GLY A 424 6.080 -10.463 17.333 1.00 0.00 C ATOM 308 C GLY A 424 7.017 -9.392 16.810 1.00 0.00 C ATOM 309 O GLY A 424 8.238 -9.466 16.950 1.00 0.00 O ATOM 0 H GLY A 424 4.185 -9.640 17.695 1.00 0.00 H new ATOM 0 HA2 GLY A 424 6.170 -10.546 18.416 1.00 0.00 H new ATOM 0 HA3 GLY A 424 6.347 -11.434 16.916 1.00 0.00 H new ATOM 313 N ASN A 425 6.388 -8.380 16.221 1.00 0.00 N ATOM 314 CA ASN A 425 7.031 -7.216 15.656 1.00 0.00 C ATOM 315 C ASN A 425 5.951 -6.143 15.555 1.00 0.00 C ATOM 316 O ASN A 425 5.703 -5.593 14.486 1.00 0.00 O ATOM 317 CB ASN A 425 7.610 -7.541 14.273 1.00 0.00 C ATOM 318 CG ASN A 425 8.385 -6.388 13.664 1.00 0.00 C ATOM 319 OD1 ASN A 425 9.590 -6.259 13.871 1.00 0.00 O ATOM 320 ND2 ASN A 425 7.699 -5.549 12.898 1.00 0.00 N ATOM 0 H ASN A 425 5.373 -8.355 16.124 1.00 0.00 H new ATOM 0 HA ASN A 425 7.863 -6.879 16.275 1.00 0.00 H new ATOM 0 HB2 ASN A 425 8.266 -8.408 14.355 1.00 0.00 H new ATOM 0 HB3 ASN A 425 6.797 -7.819 13.602 1.00 0.00 H new ATOM 0 HD21 ASN A 425 8.171 -4.761 12.455 1.00 0.00 H new ATOM 0 HD22 ASN A 425 6.700 -5.692 12.752 1.00 0.00 H new ATOM 327 N PRO A 426 5.262 -5.876 16.693 1.00 0.00 N ATOM 328 CA PRO A 426 4.158 -4.915 16.787 1.00 0.00 C ATOM 329 C PRO A 426 4.310 -3.712 15.881 1.00 0.00 C ATOM 330 O PRO A 426 4.650 -2.622 16.342 1.00 0.00 O ATOM 331 CB PRO A 426 4.237 -4.492 18.245 1.00 0.00 C ATOM 332 CG PRO A 426 4.649 -5.730 18.966 1.00 0.00 C ATOM 333 CD PRO A 426 5.499 -6.525 18.003 1.00 0.00 C ATOM 0 HA PRO A 426 3.209 -5.353 16.476 1.00 0.00 H new ATOM 0 HB2 PRO A 426 4.960 -3.689 18.388 1.00 0.00 H new ATOM 0 HB3 PRO A 426 3.276 -4.123 18.605 1.00 0.00 H new ATOM 0 HG2 PRO A 426 5.210 -5.485 19.868 1.00 0.00 H new ATOM 0 HG3 PRO A 426 3.777 -6.305 19.279 1.00 0.00 H new ATOM 0 HD2 PRO A 426 6.553 -6.491 18.280 1.00 0.00 H new ATOM 0 HD3 PRO A 426 5.207 -7.575 17.987 1.00 0.00 H new ATOM 341 N TYR A 427 4.065 -3.899 14.589 1.00 0.00 N ATOM 342 CA TYR A 427 4.204 -2.785 13.654 1.00 0.00 C ATOM 343 C TYR A 427 3.294 -2.938 12.435 1.00 0.00 C ATOM 344 O TYR A 427 3.269 -3.987 11.792 1.00 0.00 O ATOM 345 CB TYR A 427 5.665 -2.660 13.216 1.00 0.00 C ATOM 346 CG TYR A 427 6.569 -2.057 14.277 1.00 0.00 C ATOM 347 CD1 TYR A 427 6.994 -2.806 15.369 1.00 0.00 C ATOM 348 CD2 TYR A 427 6.991 -0.735 14.188 1.00 0.00 C ATOM 349 CE1 TYR A 427 7.809 -2.257 16.339 1.00 0.00 C ATOM 350 CE2 TYR A 427 7.808 -0.180 15.156 1.00 0.00 C ATOM 351 CZ TYR A 427 8.214 -0.946 16.228 1.00 0.00 C ATOM 352 OH TYR A 427 9.025 -0.397 17.195 1.00 0.00 O ATOM 0 H TYR A 427 3.777 -4.784 14.172 1.00 0.00 H new ATOM 0 HA TYR A 427 3.896 -1.876 14.170 1.00 0.00 H new ATOM 0 HB2 TYR A 427 6.041 -3.648 12.949 1.00 0.00 H new ATOM 0 HB3 TYR A 427 5.715 -2.046 12.317 1.00 0.00 H new ATOM 0 HD1 TYR A 427 6.681 -3.836 15.460 1.00 0.00 H new ATOM 0 HD2 TYR A 427 6.676 -0.132 13.349 1.00 0.00 H new ATOM 0 HE1 TYR A 427 8.127 -2.854 17.181 1.00 0.00 H new ATOM 0 HE2 TYR A 427 8.126 0.849 15.073 1.00 0.00 H new ATOM 0 HH TYR A 427 9.589 -1.097 17.585 1.00 0.00 H new ATOM 362 N PRO A 428 2.523 -1.879 12.104 1.00 0.00 N ATOM 363 CA PRO A 428 1.606 -1.891 10.963 1.00 0.00 C ATOM 364 C PRO A 428 2.292 -1.564 9.641 1.00 0.00 C ATOM 365 O PRO A 428 2.927 -0.518 9.500 1.00 0.00 O ATOM 366 CB PRO A 428 0.614 -0.792 11.327 1.00 0.00 C ATOM 367 CG PRO A 428 1.423 0.198 12.093 1.00 0.00 C ATOM 368 CD PRO A 428 2.485 -0.588 12.820 1.00 0.00 C ATOM 0 HA PRO A 428 1.162 -2.874 10.805 1.00 0.00 H new ATOM 0 HB2 PRO A 428 0.175 -0.342 10.437 1.00 0.00 H new ATOM 0 HB3 PRO A 428 -0.209 -1.182 11.926 1.00 0.00 H new ATOM 0 HG2 PRO A 428 1.873 0.932 11.424 1.00 0.00 H new ATOM 0 HG3 PRO A 428 0.798 0.749 12.796 1.00 0.00 H new ATOM 0 HD2 PRO A 428 3.450 -0.083 12.785 1.00 0.00 H new ATOM 0 HD3 PRO A 428 2.233 -0.722 13.872 1.00 0.00 H new ATOM 376 N ARG A 429 2.154 -2.462 8.671 1.00 0.00 N ATOM 377 CA ARG A 429 2.752 -2.268 7.356 1.00 0.00 C ATOM 378 C ARG A 429 1.763 -1.599 6.404 1.00 0.00 C ATOM 379 O ARG A 429 0.578 -1.475 6.712 1.00 0.00 O ATOM 380 CB ARG A 429 3.211 -3.608 6.774 1.00 0.00 C ATOM 381 CG ARG A 429 2.080 -4.602 6.559 1.00 0.00 C ATOM 382 CD ARG A 429 2.479 -6.010 6.979 1.00 0.00 C ATOM 383 NE ARG A 429 2.331 -6.967 5.886 1.00 0.00 N ATOM 384 CZ ARG A 429 2.748 -8.229 5.940 1.00 0.00 C ATOM 385 NH1 ARG A 429 3.351 -8.690 7.028 1.00 0.00 N ATOM 386 NH2 ARG A 429 2.565 -9.031 4.900 1.00 0.00 N ATOM 0 H ARG A 429 1.632 -3.333 8.772 1.00 0.00 H new ATOM 0 HA ARG A 429 3.618 -1.617 7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 429 3.710 -3.428 5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 429 3.949 -4.051 7.443 1.00 0.00 H new ATOM 0 HG2 ARG A 429 1.206 -4.287 7.128 1.00 0.00 H new ATOM 0 HG3 ARG A 429 1.792 -4.604 5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 429 3.514 -6.007 7.321 1.00 0.00 H new ATOM 0 HD3 ARG A 429 1.865 -6.325 7.823 1.00 0.00 H new ATOM 0 HE ARG A 429 1.880 -6.648 5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 429 3.497 -8.076 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 429 3.669 -9.659 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 429 2.105 -8.680 4.060 1.00 0.00 H new ATOM 0 HH22 ARG A 429 2.884 -9.999 4.940 1.00 0.00 H new ATOM 400 N SER A 430 2.259 -1.173 5.247 1.00 0.00 N ATOM 401 CA SER A 430 1.422 -0.520 4.247 1.00 0.00 C ATOM 402 C SER A 430 1.729 -1.062 2.856 1.00 0.00 C ATOM 403 O SER A 430 2.883 -1.342 2.534 1.00 0.00 O ATOM 404 CB SER A 430 1.640 0.994 4.277 1.00 0.00 C ATOM 405 OG SER A 430 1.824 1.458 5.602 1.00 0.00 O ATOM 0 H SER A 430 3.238 -1.269 4.978 1.00 0.00 H new ATOM 0 HA SER A 430 0.379 -0.732 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 430 2.511 1.251 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 430 0.783 1.497 3.828 1.00 0.00 H new ATOM 0 HG SER A 430 0.963 1.462 6.070 1.00 0.00 H new ATOM 411 N TYR A 431 0.694 -1.218 2.037 1.00 0.00 N ATOM 412 CA TYR A 431 0.871 -1.736 0.687 1.00 0.00 C ATOM 413 C TYR A 431 0.798 -0.616 -0.345 1.00 0.00 C ATOM 414 O TYR A 431 -0.279 -0.255 -0.818 1.00 0.00 O ATOM 415 CB TYR A 431 -0.179 -2.810 0.396 1.00 0.00 C ATOM 416 CG TYR A 431 -0.220 -3.902 1.445 1.00 0.00 C ATOM 417 CD1 TYR A 431 -0.671 -3.639 2.732 1.00 0.00 C ATOM 418 CD2 TYR A 431 0.199 -5.193 1.147 1.00 0.00 C ATOM 419 CE1 TYR A 431 -0.703 -4.632 3.695 1.00 0.00 C ATOM 420 CE2 TYR A 431 0.170 -6.191 2.105 1.00 0.00 C ATOM 421 CZ TYR A 431 -0.282 -5.904 3.376 1.00 0.00 C ATOM 422 OH TYR A 431 -0.313 -6.894 4.333 1.00 0.00 O ATOM 0 H TYR A 431 -0.270 -0.994 2.283 1.00 0.00 H new ATOM 0 HA TYR A 431 1.862 -2.185 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 431 -1.161 -2.341 0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 431 0.027 -3.257 -0.577 1.00 0.00 H new ATOM 0 HD1 TYR A 431 -1.002 -2.643 2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 431 0.553 -5.421 0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 431 -1.056 -4.411 4.691 1.00 0.00 H new ATOM 0 HE2 TYR A 431 0.500 -7.190 1.859 1.00 0.00 H new ATOM 0 HH TYR A 431 0.016 -7.733 3.947 1.00 0.00 H new ATOM 432 N TYR A 432 1.964 -0.071 -0.689 1.00 0.00 N ATOM 433 CA TYR A 432 2.053 1.009 -1.667 1.00 0.00 C ATOM 434 C TYR A 432 2.236 0.452 -3.070 1.00 0.00 C ATOM 435 O TYR A 432 3.271 -0.132 -3.381 1.00 0.00 O ATOM 436 CB TYR A 432 3.219 1.937 -1.324 1.00 0.00 C ATOM 437 CG TYR A 432 2.953 2.829 -0.137 1.00 0.00 C ATOM 438 CD1 TYR A 432 2.282 4.035 -0.289 1.00 0.00 C ATOM 439 CD2 TYR A 432 3.367 2.464 1.137 1.00 0.00 C ATOM 440 CE1 TYR A 432 2.034 4.854 0.796 1.00 0.00 C ATOM 441 CE2 TYR A 432 3.122 3.277 2.227 1.00 0.00 C ATOM 442 CZ TYR A 432 2.455 4.470 2.053 1.00 0.00 C ATOM 443 OH TYR A 432 2.209 5.283 3.136 1.00 0.00 O ATOM 0 H TYR A 432 2.862 -0.362 -0.303 1.00 0.00 H new ATOM 0 HA TYR A 432 1.122 1.575 -1.635 1.00 0.00 H new ATOM 0 HB2 TYR A 432 4.105 1.334 -1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 432 3.445 2.558 -2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 432 1.949 4.338 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 432 3.889 1.529 1.278 1.00 0.00 H new ATOM 0 HE1 TYR A 432 1.513 5.790 0.661 1.00 0.00 H new ATOM 0 HE2 TYR A 432 3.452 2.979 3.211 1.00 0.00 H new ATOM 0 HH TYR A 432 2.569 4.866 3.946 1.00 0.00 H new ATOM 453 N LYS A 433 1.229 0.628 -3.919 1.00 0.00 N ATOM 454 CA LYS A 433 1.303 0.128 -5.288 1.00 0.00 C ATOM 455 C LYS A 433 1.287 1.267 -6.302 1.00 0.00 C ATOM 456 O LYS A 433 0.372 2.092 -6.314 1.00 0.00 O ATOM 457 CB LYS A 433 0.156 -0.850 -5.565 1.00 0.00 C ATOM 458 CG LYS A 433 -1.177 -0.180 -5.863 1.00 0.00 C ATOM 459 CD LYS A 433 -2.294 -1.204 -5.985 1.00 0.00 C ATOM 460 CE LYS A 433 -2.145 -2.047 -7.241 1.00 0.00 C ATOM 461 NZ LYS A 433 -2.448 -3.482 -6.986 1.00 0.00 N ATOM 0 H LYS A 433 0.360 1.108 -3.687 1.00 0.00 H new ATOM 0 HA LYS A 433 2.250 -0.400 -5.396 1.00 0.00 H new ATOM 0 HB2 LYS A 433 0.429 -1.482 -6.410 1.00 0.00 H new ATOM 0 HB3 LYS A 433 0.036 -1.505 -4.702 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -1.416 0.529 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -1.101 0.391 -6.789 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -2.292 -1.852 -5.109 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -3.257 -0.693 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -2.812 -1.667 -8.014 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -1.128 -1.953 -7.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -2.335 -4.023 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -1.795 -3.852 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -3.426 -3.575 -6.646 1.00 0.00 H new ATOM 475 N CYS A 434 2.307 1.299 -7.155 1.00 0.00 N ATOM 476 CA CYS A 434 2.415 2.326 -8.180 1.00 0.00 C ATOM 477 C CYS A 434 1.339 2.144 -9.242 1.00 0.00 C ATOM 478 O CYS A 434 1.164 1.053 -9.786 1.00 0.00 O ATOM 479 CB CYS A 434 3.807 2.289 -8.827 1.00 0.00 C ATOM 480 SG CYS A 434 3.918 3.084 -10.454 1.00 0.00 S ATOM 0 H CYS A 434 3.071 0.623 -7.154 1.00 0.00 H new ATOM 0 HA CYS A 434 2.271 3.297 -7.706 1.00 0.00 H new ATOM 0 HB2 CYS A 434 4.517 2.771 -8.155 1.00 0.00 H new ATOM 0 HB3 CYS A 434 4.118 1.249 -8.926 1.00 0.00 H new ATOM 0 HG CYS A 434 5.035 3.743 -10.540 1.00 0.00 H new ATOM 485 N THR A 435 0.637 3.224 -9.543 1.00 0.00 N ATOM 486 CA THR A 435 -0.408 3.201 -10.552 1.00 0.00 C ATOM 487 C THR A 435 0.038 3.989 -11.771 1.00 0.00 C ATOM 488 O THR A 435 0.808 4.943 -11.647 1.00 0.00 O ATOM 489 CB THR A 435 -1.725 3.797 -10.019 1.00 0.00 C ATOM 490 OG1 THR A 435 -1.574 5.208 -9.810 1.00 0.00 O ATOM 491 CG2 THR A 435 -2.135 3.129 -8.714 1.00 0.00 C ATOM 0 H THR A 435 0.773 4.132 -9.100 1.00 0.00 H new ATOM 0 HA THR A 435 -0.587 2.160 -10.821 1.00 0.00 H new ATOM 0 HB THR A 435 -2.504 3.619 -10.760 1.00 0.00 H new ATOM 0 HG1 THR A 435 -2.415 5.581 -9.473 1.00 0.00 H new ATOM 0 HG21 THR A 435 -3.067 3.567 -8.358 1.00 0.00 H new ATOM 0 HG22 THR A 435 -2.276 2.061 -8.881 1.00 0.00 H new ATOM 0 HG23 THR A 435 -1.355 3.280 -7.967 1.00 0.00 H new ATOM 499 N THR A 436 -0.454 3.617 -12.947 1.00 0.00 N ATOM 500 CA THR A 436 -0.107 4.319 -14.174 1.00 0.00 C ATOM 501 C THR A 436 -0.988 3.825 -15.318 1.00 0.00 C ATOM 502 O THR A 436 -1.223 2.626 -15.444 1.00 0.00 O ATOM 503 CB THR A 436 1.371 4.117 -14.559 1.00 0.00 C ATOM 504 OG1 THR A 436 2.178 3.954 -13.386 1.00 0.00 O ATOM 505 CG2 THR A 436 1.880 5.298 -15.368 1.00 0.00 C ATOM 0 H THR A 436 -1.094 2.833 -13.075 1.00 0.00 H new ATOM 0 HA THR A 436 -0.270 5.382 -13.996 1.00 0.00 H new ATOM 0 HB THR A 436 1.440 3.215 -15.167 1.00 0.00 H new ATOM 0 HG1 THR A 436 2.017 4.700 -12.772 1.00 0.00 H new ATOM 0 HG21 THR A 436 2.926 5.136 -15.630 1.00 0.00 H new ATOM 0 HG22 THR A 436 1.289 5.397 -16.278 1.00 0.00 H new ATOM 0 HG23 THR A 436 1.791 6.209 -14.777 1.00 0.00 H new ATOM 513 N PRO A 437 -1.493 4.736 -16.171 1.00 0.00 N ATOM 514 CA PRO A 437 -2.347 4.360 -17.302 1.00 0.00 C ATOM 515 C PRO A 437 -1.699 3.290 -18.170 1.00 0.00 C ATOM 516 O PRO A 437 -1.032 3.597 -19.158 1.00 0.00 O ATOM 517 CB PRO A 437 -2.514 5.669 -18.092 1.00 0.00 C ATOM 518 CG PRO A 437 -1.483 6.600 -17.541 1.00 0.00 C ATOM 519 CD PRO A 437 -1.277 6.187 -16.114 1.00 0.00 C ATOM 0 HA PRO A 437 -3.295 3.934 -16.973 1.00 0.00 H new ATOM 0 HB2 PRO A 437 -2.365 5.505 -19.159 1.00 0.00 H new ATOM 0 HB3 PRO A 437 -3.517 6.077 -17.969 1.00 0.00 H new ATOM 0 HG2 PRO A 437 -0.553 6.531 -18.106 1.00 0.00 H new ATOM 0 HG3 PRO A 437 -1.818 7.635 -17.604 1.00 0.00 H new ATOM 0 HD2 PRO A 437 -0.276 6.435 -15.760 1.00 0.00 H new ATOM 0 HD3 PRO A 437 -1.983 6.677 -15.443 1.00 0.00 H new ATOM 527 N GLY A 438 -1.889 2.030 -17.791 1.00 0.00 N ATOM 528 CA GLY A 438 -1.308 0.934 -18.540 1.00 0.00 C ATOM 529 C GLY A 438 -0.221 0.207 -17.763 1.00 0.00 C ATOM 530 O GLY A 438 0.419 -0.702 -18.293 1.00 0.00 O ATOM 0 H GLY A 438 -2.436 1.750 -16.977 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -2.092 0.226 -18.809 1.00 0.00 H new ATOM 0 HA3 GLY A 438 -0.890 1.316 -19.471 1.00 0.00 H new ATOM 534 N CYS A 439 -0.004 0.609 -16.509 1.00 0.00 N ATOM 535 CA CYS A 439 1.024 -0.017 -15.682 1.00 0.00 C ATOM 536 C CYS A 439 0.558 -0.200 -14.236 1.00 0.00 C ATOM 537 O CYS A 439 -0.331 0.508 -13.750 1.00 0.00 O ATOM 538 CB CYS A 439 2.317 0.810 -15.731 1.00 0.00 C ATOM 539 SG CYS A 439 3.024 1.254 -14.117 1.00 0.00 S ATOM 0 H CYS A 439 -0.522 1.358 -16.049 1.00 0.00 H new ATOM 0 HA CYS A 439 1.219 -1.010 -16.088 1.00 0.00 H new ATOM 0 HB2 CYS A 439 3.064 0.251 -16.294 1.00 0.00 H new ATOM 0 HB3 CYS A 439 2.120 1.727 -16.286 1.00 0.00 H new ATOM 0 HG CYS A 439 2.941 2.540 -13.946 1.00 0.00 H new ATOM 544 N GLY A 440 1.195 -1.157 -13.563 1.00 0.00 N ATOM 545 CA GLY A 440 0.880 -1.449 -12.178 1.00 0.00 C ATOM 546 C GLY A 440 2.012 -2.156 -11.457 1.00 0.00 C ATOM 547 O GLY A 440 2.321 -3.310 -11.756 1.00 0.00 O ATOM 0 H GLY A 440 1.932 -1.740 -13.960 1.00 0.00 H new ATOM 0 HA2 GLY A 440 0.648 -0.519 -11.658 1.00 0.00 H new ATOM 0 HA3 GLY A 440 -0.015 -2.069 -12.136 1.00 0.00 H new ATOM 551 N VAL A 441 2.625 -1.466 -10.499 1.00 0.00 N ATOM 552 CA VAL A 441 3.719 -2.035 -9.722 1.00 0.00 C ATOM 553 C VAL A 441 3.384 -1.980 -8.236 1.00 0.00 C ATOM 554 O VAL A 441 2.577 -1.155 -7.809 1.00 0.00 O ATOM 555 CB VAL A 441 5.047 -1.288 -9.992 1.00 0.00 C ATOM 556 CG1 VAL A 441 6.058 -1.525 -8.875 1.00 0.00 C ATOM 557 CG2 VAL A 441 5.626 -1.713 -11.331 1.00 0.00 C ATOM 0 H VAL A 441 2.381 -0.509 -10.243 1.00 0.00 H new ATOM 0 HA VAL A 441 3.847 -3.073 -10.027 1.00 0.00 H new ATOM 0 HB VAL A 441 4.831 -0.220 -10.022 1.00 0.00 H new ATOM 0 HG11 VAL A 441 6.979 -0.986 -9.097 1.00 0.00 H new ATOM 0 HG12 VAL A 441 5.647 -1.168 -7.931 1.00 0.00 H new ATOM 0 HG13 VAL A 441 6.272 -2.591 -8.798 1.00 0.00 H new ATOM 0 HG21 VAL A 441 6.560 -1.180 -11.509 1.00 0.00 H new ATOM 0 HG22 VAL A 441 5.817 -2.786 -11.321 1.00 0.00 H new ATOM 0 HG23 VAL A 441 4.917 -1.478 -12.125 1.00 0.00 H new ATOM 567 N ARG A 442 3.983 -2.868 -7.448 1.00 0.00 N ATOM 568 CA ARG A 442 3.710 -2.904 -6.016 1.00 0.00 C ATOM 569 C ARG A 442 4.967 -2.654 -5.189 1.00 0.00 C ATOM 570 O ARG A 442 6.076 -3.015 -5.585 1.00 0.00 O ATOM 571 CB ARG A 442 3.096 -4.249 -5.626 1.00 0.00 C ATOM 572 CG ARG A 442 1.575 -4.244 -5.620 1.00 0.00 C ATOM 573 CD ARG A 442 1.011 -5.448 -4.877 1.00 0.00 C ATOM 574 NE ARG A 442 1.857 -6.634 -5.009 1.00 0.00 N ATOM 575 CZ ARG A 442 2.033 -7.297 -6.148 1.00 0.00 C ATOM 576 NH1 ARG A 442 1.429 -6.894 -7.259 1.00 0.00 N ATOM 577 NH2 ARG A 442 2.817 -8.366 -6.177 1.00 0.00 N ATOM 0 H ARG A 442 4.653 -3.565 -7.773 1.00 0.00 H new ATOM 0 HA ARG A 442 3.003 -2.103 -5.802 1.00 0.00 H new ATOM 0 HB2 ARG A 442 3.446 -5.014 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 442 3.454 -4.529 -4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 442 1.216 -3.327 -5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 442 1.207 -4.244 -6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 442 0.900 -5.200 -3.821 1.00 0.00 H new ATOM 0 HD3 ARG A 442 0.015 -5.672 -5.258 1.00 0.00 H new ATOM 0 HE ARG A 442 2.341 -6.973 -4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 442 0.826 -6.072 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 442 1.568 -7.407 -8.130 1.00 0.00 H new ATOM 0 HH21 ARG A 442 3.284 -8.679 -5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 442 2.953 -8.875 -7.050 1.00 0.00 H new ATOM 591 N LYS A 443 4.769 -2.045 -4.026 1.00 0.00 N ATOM 592 CA LYS A 443 5.857 -1.746 -3.106 1.00 0.00 C ATOM 593 C LYS A 443 5.407 -2.044 -1.678 1.00 0.00 C ATOM 594 O LYS A 443 4.260 -1.783 -1.316 1.00 0.00 O ATOM 595 CB LYS A 443 6.289 -0.279 -3.246 1.00 0.00 C ATOM 596 CG LYS A 443 7.101 0.246 -2.069 1.00 0.00 C ATOM 597 CD LYS A 443 7.705 1.607 -2.373 1.00 0.00 C ATOM 598 CE LYS A 443 6.630 2.652 -2.624 1.00 0.00 C ATOM 599 NZ LYS A 443 7.214 3.992 -2.911 1.00 0.00 N ATOM 0 H LYS A 443 3.852 -1.746 -3.696 1.00 0.00 H new ATOM 0 HA LYS A 443 6.716 -2.372 -3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 443 6.878 -0.170 -4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 443 5.400 0.340 -3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 443 6.463 0.318 -1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 443 7.896 -0.461 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 443 8.332 1.922 -1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 443 8.352 1.532 -3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 443 6.009 2.339 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 443 5.978 2.719 -1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 443 6.954 4.654 -2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 443 8.250 3.915 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 443 6.847 4.344 -3.818 1.00 0.00 H new ATOM 613 N HIS A 444 6.302 -2.606 -0.875 1.00 0.00 N ATOM 614 CA HIS A 444 5.971 -2.948 0.503 1.00 0.00 C ATOM 615 C HIS A 444 6.730 -2.067 1.488 1.00 0.00 C ATOM 616 O HIS A 444 7.848 -1.631 1.215 1.00 0.00 O ATOM 617 CB HIS A 444 6.282 -4.422 0.772 1.00 0.00 C ATOM 618 CG HIS A 444 5.135 -5.343 0.486 1.00 0.00 C ATOM 619 ND1 HIS A 444 4.882 -5.870 -0.764 1.00 0.00 N ATOM 620 CD2 HIS A 444 4.168 -5.832 1.301 1.00 0.00 C ATOM 621 CE1 HIS A 444 3.810 -6.642 -0.706 1.00 0.00 C ATOM 622 NE2 HIS A 444 3.360 -6.636 0.534 1.00 0.00 N ATOM 0 H HIS A 444 7.257 -2.834 -1.152 1.00 0.00 H new ATOM 0 HA HIS A 444 4.904 -2.775 0.644 1.00 0.00 H new ATOM 0 HB2 HIS A 444 7.136 -4.721 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 444 6.577 -4.537 1.815 1.00 0.00 H new ATOM 0 HD1 HIS A 444 5.436 -5.692 -1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 444 4.054 -5.628 2.355 1.00 0.00 H new ATOM 0 HE1 HIS A 444 3.377 -7.185 -1.533 1.00 0.00 H new ATOM 631 N VAL A 445 6.113 -1.816 2.638 1.00 0.00 N ATOM 632 CA VAL A 445 6.721 -0.995 3.676 1.00 0.00 C ATOM 633 C VAL A 445 6.488 -1.609 5.051 1.00 0.00 C ATOM 634 O VAL A 445 5.347 -1.831 5.456 1.00 0.00 O ATOM 635 CB VAL A 445 6.159 0.439 3.672 1.00 0.00 C ATOM 636 CG1 VAL A 445 6.984 1.336 4.582 1.00 0.00 C ATOM 637 CG2 VAL A 445 6.118 0.998 2.257 1.00 0.00 C ATOM 0 H VAL A 445 5.187 -2.172 2.874 1.00 0.00 H new ATOM 0 HA VAL A 445 7.789 -0.954 3.462 1.00 0.00 H new ATOM 0 HB VAL A 445 5.138 0.409 4.053 1.00 0.00 H new ATOM 0 HG11 VAL A 445 6.573 2.346 4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 445 6.955 0.947 5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 445 8.016 1.359 4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 445 5.718 2.012 2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 445 7.126 1.014 1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 445 5.481 0.369 1.636 1.00 0.00 H new ATOM 647 N GLU A 446 7.573 -1.884 5.762 1.00 0.00 N ATOM 648 CA GLU A 446 7.478 -2.477 7.089 1.00 0.00 C ATOM 649 C GLU A 446 8.431 -1.797 8.060 1.00 0.00 C ATOM 650 O GLU A 446 9.391 -1.145 7.653 1.00 0.00 O ATOM 651 CB GLU A 446 7.785 -3.973 7.029 1.00 0.00 C ATOM 652 CG GLU A 446 6.568 -4.830 6.726 1.00 0.00 C ATOM 653 CD GLU A 446 6.061 -5.573 7.946 1.00 0.00 C ATOM 654 OE1 GLU A 446 5.927 -4.939 9.014 1.00 0.00 O ATOM 655 OE2 GLU A 446 5.798 -6.789 7.834 1.00 0.00 O ATOM 0 H GLU A 446 8.526 -1.707 5.444 1.00 0.00 H new ATOM 0 HA GLU A 446 6.458 -2.335 7.445 1.00 0.00 H new ATOM 0 HB2 GLU A 446 8.543 -4.150 6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 446 8.212 -4.287 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 446 5.772 -4.198 6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 446 6.819 -5.548 5.946 1.00 0.00 H new ATOM 662 N ARG A 447 8.159 -1.959 9.351 1.00 0.00 N ATOM 663 CA ARG A 447 8.991 -1.369 10.389 1.00 0.00 C ATOM 664 C ARG A 447 9.672 -2.459 11.210 1.00 0.00 C ATOM 665 O ARG A 447 9.031 -3.411 11.654 1.00 0.00 O ATOM 666 CB ARG A 447 8.149 -0.469 11.295 1.00 0.00 C ATOM 667 CG ARG A 447 7.622 0.774 10.592 1.00 0.00 C ATOM 668 CD ARG A 447 6.104 0.756 10.466 1.00 0.00 C ATOM 669 NE ARG A 447 5.667 0.824 9.073 1.00 0.00 N ATOM 670 CZ ARG A 447 5.709 1.930 8.334 1.00 0.00 C ATOM 671 NH1 ARG A 447 6.173 3.064 8.846 1.00 0.00 N ATOM 672 NH2 ARG A 447 5.282 1.903 7.079 1.00 0.00 N ATOM 0 H ARG A 447 7.366 -2.496 9.702 1.00 0.00 H new ATOM 0 HA ARG A 447 9.762 -0.763 9.913 1.00 0.00 H new ATOM 0 HB2 ARG A 447 7.307 -1.042 11.683 1.00 0.00 H new ATOM 0 HB3 ARG A 447 8.750 -0.165 12.152 1.00 0.00 H new ATOM 0 HG2 ARG A 447 7.930 1.662 11.145 1.00 0.00 H new ATOM 0 HG3 ARG A 447 8.068 0.846 9.600 1.00 0.00 H new ATOM 0 HD2 ARG A 447 5.713 -0.153 10.924 1.00 0.00 H new ATOM 0 HD3 ARG A 447 5.685 1.597 11.018 1.00 0.00 H new ATOM 0 HE ARG A 447 5.308 -0.028 8.641 1.00 0.00 H new ATOM 0 HH11 ARG A 447 6.500 3.091 9.812 1.00 0.00 H new ATOM 0 HH12 ARG A 447 6.202 3.908 8.274 1.00 0.00 H new ATOM 0 HH21 ARG A 447 4.922 1.035 6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 447 5.313 2.750 6.511 1.00 0.00 H new ATOM 686 N ALA A 448 10.979 -2.315 11.398 1.00 0.00 N ATOM 687 CA ALA A 448 11.752 -3.291 12.157 1.00 0.00 C ATOM 688 C ALA A 448 11.565 -3.100 13.659 1.00 0.00 C ATOM 689 O ALA A 448 11.912 -2.056 14.209 1.00 0.00 O ATOM 690 CB ALA A 448 13.226 -3.202 11.789 1.00 0.00 C ATOM 0 H ALA A 448 11.525 -1.533 11.036 1.00 0.00 H new ATOM 0 HA ALA A 448 11.384 -4.284 11.898 1.00 0.00 H new ATOM 0 HB1 ALA A 448 13.790 -3.937 12.364 1.00 0.00 H new ATOM 0 HB2 ALA A 448 13.348 -3.403 10.725 1.00 0.00 H new ATOM 0 HB3 ALA A 448 13.598 -2.202 12.014 1.00 0.00 H new ATOM 696 N ALA A 449 10.998 -4.116 14.312 1.00 0.00 N ATOM 697 CA ALA A 449 10.747 -4.062 15.753 1.00 0.00 C ATOM 698 C ALA A 449 11.941 -3.475 16.506 1.00 0.00 C ATOM 699 O ALA A 449 11.775 -2.620 17.376 1.00 0.00 O ATOM 700 CB ALA A 449 10.413 -5.449 16.291 1.00 0.00 C ATOM 0 H ALA A 449 10.704 -4.985 13.866 1.00 0.00 H new ATOM 0 HA ALA A 449 9.892 -3.406 15.915 1.00 0.00 H new ATOM 0 HB1 ALA A 449 10.230 -5.389 17.364 1.00 0.00 H new ATOM 0 HB2 ALA A 449 9.522 -5.828 15.791 1.00 0.00 H new ATOM 0 HB3 ALA A 449 11.249 -6.123 16.103 1.00 0.00 H new ATOM 706 N THR A 450 13.140 -3.936 16.166 1.00 0.00 N ATOM 707 CA THR A 450 14.358 -3.454 16.813 1.00 0.00 C ATOM 708 C THR A 450 15.005 -2.317 16.022 1.00 0.00 C ATOM 709 O THR A 450 16.196 -2.046 16.172 1.00 0.00 O ATOM 710 CB THR A 450 15.384 -4.588 16.987 1.00 0.00 C ATOM 711 OG1 THR A 450 16.597 -4.071 17.547 1.00 0.00 O ATOM 712 CG2 THR A 450 15.679 -5.255 15.652 1.00 0.00 C ATOM 0 H THR A 450 13.296 -4.642 15.447 1.00 0.00 H new ATOM 0 HA THR A 450 14.062 -3.080 17.793 1.00 0.00 H new ATOM 0 HB THR A 450 14.962 -5.331 17.663 1.00 0.00 H new ATOM 0 HG1 THR A 450 16.822 -3.222 17.113 1.00 0.00 H new ATOM 0 HG21 THR A 450 16.406 -6.054 15.797 1.00 0.00 H new ATOM 0 HG22 THR A 450 14.759 -5.672 15.243 1.00 0.00 H new ATOM 0 HG23 THR A 450 16.083 -4.518 14.958 1.00 0.00 H new ATOM 720 N ASP A 451 14.215 -1.651 15.185 1.00 0.00 N ATOM 721 CA ASP A 451 14.709 -0.540 14.377 1.00 0.00 C ATOM 722 C ASP A 451 13.566 0.110 13.598 1.00 0.00 C ATOM 723 O ASP A 451 13.461 -0.043 12.381 1.00 0.00 O ATOM 724 CB ASP A 451 15.797 -1.017 13.413 1.00 0.00 C ATOM 725 CG ASP A 451 16.794 0.078 13.084 1.00 0.00 C ATOM 726 OD1 ASP A 451 16.424 1.267 13.187 1.00 0.00 O ATOM 727 OD2 ASP A 451 17.943 -0.253 12.726 1.00 0.00 O ATOM 0 H ASP A 451 13.227 -1.862 15.048 1.00 0.00 H new ATOM 0 HA ASP A 451 15.139 0.202 15.049 1.00 0.00 H new ATOM 0 HB2 ASP A 451 16.323 -1.864 13.853 1.00 0.00 H new ATOM 0 HB3 ASP A 451 15.334 -1.372 12.493 1.00 0.00 H new ATOM 732 N PRO A 452 12.688 0.844 14.300 1.00 0.00 N ATOM 733 CA PRO A 452 11.540 1.519 13.684 1.00 0.00 C ATOM 734 C PRO A 452 11.954 2.586 12.675 1.00 0.00 C ATOM 735 O PRO A 452 11.171 2.963 11.804 1.00 0.00 O ATOM 736 CB PRO A 452 10.815 2.168 14.872 1.00 0.00 C ATOM 737 CG PRO A 452 11.340 1.474 16.084 1.00 0.00 C ATOM 738 CD PRO A 452 12.745 1.070 15.752 1.00 0.00 C ATOM 0 HA PRO A 452 10.924 0.818 13.121 1.00 0.00 H new ATOM 0 HB2 PRO A 452 11.013 3.239 14.916 1.00 0.00 H new ATOM 0 HB3 PRO A 452 9.735 2.047 14.787 1.00 0.00 H new ATOM 0 HG2 PRO A 452 11.318 2.134 16.952 1.00 0.00 H new ATOM 0 HG3 PRO A 452 10.731 0.604 16.330 1.00 0.00 H new ATOM 0 HD2 PRO A 452 13.461 1.849 16.012 1.00 0.00 H new ATOM 0 HD3 PRO A 452 13.044 0.170 16.289 1.00 0.00 H new ATOM 746 N LYS A 453 13.184 3.074 12.801 1.00 0.00 N ATOM 747 CA LYS A 453 13.690 4.105 11.901 1.00 0.00 C ATOM 748 C LYS A 453 14.215 3.502 10.597 1.00 0.00 C ATOM 749 O LYS A 453 14.327 4.194 9.585 1.00 0.00 O ATOM 750 CB LYS A 453 14.793 4.916 12.599 1.00 0.00 C ATOM 751 CG LYS A 453 16.207 4.431 12.306 1.00 0.00 C ATOM 752 CD LYS A 453 17.137 4.675 13.483 1.00 0.00 C ATOM 753 CE LYS A 453 18.555 4.216 13.176 1.00 0.00 C ATOM 754 NZ LYS A 453 18.573 2.958 12.378 1.00 0.00 N ATOM 0 H LYS A 453 13.847 2.773 13.515 1.00 0.00 H new ATOM 0 HA LYS A 453 12.863 4.769 11.648 1.00 0.00 H new ATOM 0 HB2 LYS A 453 14.709 5.959 12.295 1.00 0.00 H new ATOM 0 HB3 LYS A 453 14.626 4.883 13.676 1.00 0.00 H new ATOM 0 HG2 LYS A 453 16.186 3.366 12.073 1.00 0.00 H new ATOM 0 HG3 LYS A 453 16.593 4.943 11.424 1.00 0.00 H new ATOM 0 HD2 LYS A 453 17.142 5.737 13.730 1.00 0.00 H new ATOM 0 HD3 LYS A 453 16.763 4.145 14.359 1.00 0.00 H new ATOM 0 HE2 LYS A 453 19.080 5.000 12.629 1.00 0.00 H new ATOM 0 HE3 LYS A 453 19.096 4.061 14.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 453 19.507 2.508 12.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 453 17.843 2.309 12.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 453 18.381 3.177 11.380 1.00 0.00 H new ATOM 768 N ALA A 454 14.543 2.214 10.628 1.00 0.00 N ATOM 769 CA ALA A 454 15.063 1.529 9.451 1.00 0.00 C ATOM 770 C ALA A 454 14.057 1.539 8.309 1.00 0.00 C ATOM 771 O ALA A 454 14.288 2.150 7.264 1.00 0.00 O ATOM 772 CB ALA A 454 15.448 0.101 9.803 1.00 0.00 C ATOM 0 H ALA A 454 14.458 1.624 11.456 1.00 0.00 H new ATOM 0 HA ALA A 454 15.950 2.066 9.116 1.00 0.00 H new ATOM 0 HB1 ALA A 454 15.835 -0.401 8.916 1.00 0.00 H new ATOM 0 HB2 ALA A 454 16.215 0.111 10.578 1.00 0.00 H new ATOM 0 HB3 ALA A 454 14.571 -0.433 10.168 1.00 0.00 H new ATOM 778 N VAL A 455 12.940 0.855 8.512 1.00 0.00 N ATOM 779 CA VAL A 455 11.895 0.775 7.499 1.00 0.00 C ATOM 780 C VAL A 455 12.391 0.024 6.266 1.00 0.00 C ATOM 781 O VAL A 455 13.421 0.374 5.690 1.00 0.00 O ATOM 782 CB VAL A 455 11.409 2.177 7.082 1.00 0.00 C ATOM 783 CG1 VAL A 455 10.244 2.080 6.111 1.00 0.00 C ATOM 784 CG2 VAL A 455 11.025 2.993 8.307 1.00 0.00 C ATOM 0 H VAL A 455 12.733 0.346 9.371 1.00 0.00 H new ATOM 0 HA VAL A 455 11.059 0.231 7.940 1.00 0.00 H new ATOM 0 HB VAL A 455 12.228 2.686 6.573 1.00 0.00 H new ATOM 0 HG11 VAL A 455 9.919 3.082 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 455 10.558 1.538 5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 455 9.418 1.550 6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 455 10.684 3.980 7.994 1.00 0.00 H new ATOM 0 HG22 VAL A 455 10.224 2.486 8.845 1.00 0.00 H new ATOM 0 HG23 VAL A 455 11.891 3.098 8.960 1.00 0.00 H new ATOM 794 N VAL A 456 11.656 -1.009 5.867 1.00 0.00 N ATOM 795 CA VAL A 456 12.029 -1.808 4.702 1.00 0.00 C ATOM 796 C VAL A 456 11.172 -1.449 3.491 1.00 0.00 C ATOM 797 O VAL A 456 9.965 -1.238 3.616 1.00 0.00 O ATOM 798 CB VAL A 456 11.906 -3.327 4.984 1.00 0.00 C ATOM 799 CG1 VAL A 456 12.391 -3.657 6.387 1.00 0.00 C ATOM 800 CG2 VAL A 456 10.476 -3.811 4.790 1.00 0.00 C ATOM 0 H VAL A 456 10.800 -1.313 6.331 1.00 0.00 H new ATOM 0 HA VAL A 456 13.072 -1.577 4.486 1.00 0.00 H new ATOM 0 HB VAL A 456 12.540 -3.848 4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 456 12.295 -4.729 6.562 1.00 0.00 H new ATOM 0 HG12 VAL A 456 13.436 -3.365 6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 456 11.790 -3.115 7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 456 10.423 -4.880 4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 456 9.815 -3.277 5.473 1.00 0.00 H new ATOM 0 HG23 VAL A 456 10.164 -3.623 3.763 1.00 0.00 H new ATOM 810 N THR A 457 11.798 -1.382 2.320 1.00 0.00 N ATOM 811 CA THR A 457 11.082 -1.053 1.095 1.00 0.00 C ATOM 812 C THR A 457 11.424 -2.031 -0.023 1.00 0.00 C ATOM 813 O THR A 457 12.570 -2.111 -0.465 1.00 0.00 O ATOM 814 CB THR A 457 11.392 0.380 0.626 1.00 0.00 C ATOM 815 OG1 THR A 457 11.745 1.197 1.749 1.00 0.00 O ATOM 816 CG2 THR A 457 10.193 0.984 -0.089 1.00 0.00 C ATOM 0 H THR A 457 12.796 -1.551 2.195 1.00 0.00 H new ATOM 0 HA THR A 457 10.019 -1.127 1.323 1.00 0.00 H new ATOM 0 HB THR A 457 12.229 0.339 -0.071 1.00 0.00 H new ATOM 0 HG1 THR A 457 11.942 2.107 1.443 1.00 0.00 H new ATOM 0 HG21 THR A 457 10.434 1.997 -0.412 1.00 0.00 H new ATOM 0 HG22 THR A 457 9.943 0.376 -0.958 1.00 0.00 H new ATOM 0 HG23 THR A 457 9.341 1.013 0.590 1.00 0.00 H new ATOM 824 N THR A 458 10.419 -2.775 -0.475 1.00 0.00 N ATOM 825 CA THR A 458 10.604 -3.753 -1.540 1.00 0.00 C ATOM 826 C THR A 458 9.802 -3.372 -2.781 1.00 0.00 C ATOM 827 O THR A 458 8.606 -3.100 -2.694 1.00 0.00 O ATOM 828 CB THR A 458 10.178 -5.160 -1.085 1.00 0.00 C ATOM 829 OG1 THR A 458 10.495 -5.348 0.300 1.00 0.00 O ATOM 830 CG2 THR A 458 10.864 -6.233 -1.916 1.00 0.00 C ATOM 0 H THR A 458 9.465 -2.718 -0.118 1.00 0.00 H new ATOM 0 HA THR A 458 11.666 -3.760 -1.783 1.00 0.00 H new ATOM 0 HB THR A 458 9.101 -5.248 -1.226 1.00 0.00 H new ATOM 0 HG1 THR A 458 10.218 -6.246 0.580 1.00 0.00 H new ATOM 0 HG21 THR A 458 10.545 -7.218 -1.574 1.00 0.00 H new ATOM 0 HG22 THR A 458 10.594 -6.109 -2.965 1.00 0.00 H new ATOM 0 HG23 THR A 458 11.945 -6.143 -1.806 1.00 0.00 H new ATOM 838 N TYR A 459 10.464 -3.361 -3.934 1.00 0.00 N ATOM 839 CA TYR A 459 9.802 -3.020 -5.191 1.00 0.00 C ATOM 840 C TYR A 459 9.490 -4.277 -5.996 1.00 0.00 C ATOM 841 O TYR A 459 10.391 -5.031 -6.363 1.00 0.00 O ATOM 842 CB TYR A 459 10.680 -2.075 -6.015 1.00 0.00 C ATOM 843 CG TYR A 459 10.686 -0.651 -5.505 1.00 0.00 C ATOM 844 CD1 TYR A 459 9.631 0.210 -5.781 1.00 0.00 C ATOM 845 CD2 TYR A 459 11.749 -0.168 -4.753 1.00 0.00 C ATOM 846 CE1 TYR A 459 9.638 1.515 -5.321 1.00 0.00 C ATOM 847 CE2 TYR A 459 11.762 1.133 -4.287 1.00 0.00 C ATOM 848 CZ TYR A 459 10.704 1.970 -4.575 1.00 0.00 C ATOM 849 OH TYR A 459 10.713 3.266 -4.114 1.00 0.00 O ATOM 0 H TYR A 459 11.455 -3.583 -4.025 1.00 0.00 H new ATOM 0 HA TYR A 459 8.864 -2.517 -4.956 1.00 0.00 H new ATOM 0 HB2 TYR A 459 11.702 -2.454 -6.020 1.00 0.00 H new ATOM 0 HB3 TYR A 459 10.334 -2.080 -7.048 1.00 0.00 H new ATOM 0 HD1 TYR A 459 8.793 -0.145 -6.363 1.00 0.00 H new ATOM 0 HD2 TYR A 459 12.580 -0.820 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 459 8.812 2.174 -5.545 1.00 0.00 H new ATOM 0 HE2 TYR A 459 12.595 1.492 -3.701 1.00 0.00 H new ATOM 0 HH TYR A 459 11.535 3.426 -3.605 1.00 0.00 H new ATOM 859 N GLU A 460 8.206 -4.501 -6.260 1.00 0.00 N ATOM 860 CA GLU A 460 7.773 -5.673 -7.012 1.00 0.00 C ATOM 861 C GLU A 460 7.057 -5.275 -8.301 1.00 0.00 C ATOM 862 O GLU A 460 5.932 -4.777 -8.267 1.00 0.00 O ATOM 863 CB GLU A 460 6.843 -6.532 -6.152 1.00 0.00 C ATOM 864 CG GLU A 460 7.467 -6.975 -4.839 1.00 0.00 C ATOM 865 CD GLU A 460 6.510 -6.853 -3.669 1.00 0.00 C ATOM 866 OE1 GLU A 460 5.719 -7.792 -3.448 1.00 0.00 O ATOM 867 OE2 GLU A 460 6.553 -5.815 -2.973 1.00 0.00 O ATOM 0 H GLU A 460 7.448 -3.886 -5.964 1.00 0.00 H new ATOM 0 HA GLU A 460 8.661 -6.246 -7.278 1.00 0.00 H new ATOM 0 HB2 GLU A 460 5.934 -5.969 -5.941 1.00 0.00 H new ATOM 0 HB3 GLU A 460 6.547 -7.414 -6.720 1.00 0.00 H new ATOM 0 HG2 GLU A 460 7.796 -8.010 -4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 460 8.355 -6.374 -4.642 1.00 0.00 H new ATOM 874 N GLY A 461 7.711 -5.508 -9.435 1.00 0.00 N ATOM 875 CA GLY A 461 7.111 -5.176 -10.716 1.00 0.00 C ATOM 876 C GLY A 461 7.809 -4.027 -11.416 1.00 0.00 C ATOM 877 O GLY A 461 8.230 -3.062 -10.777 1.00 0.00 O ATOM 0 H GLY A 461 8.643 -5.919 -9.491 1.00 0.00 H new ATOM 0 HA2 GLY A 461 7.134 -6.055 -11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 461 6.063 -4.919 -10.564 1.00 0.00 H new ATOM 881 N LYS A 462 7.928 -4.130 -12.736 1.00 0.00 N ATOM 882 CA LYS A 462 8.573 -3.096 -13.534 1.00 0.00 C ATOM 883 C LYS A 462 7.545 -2.092 -14.046 1.00 0.00 C ATOM 884 O LYS A 462 6.349 -2.381 -14.084 1.00 0.00 O ATOM 885 CB LYS A 462 9.324 -3.723 -14.710 1.00 0.00 C ATOM 886 CG LYS A 462 10.654 -3.051 -15.012 1.00 0.00 C ATOM 887 CD LYS A 462 10.555 -2.140 -16.225 1.00 0.00 C ATOM 888 CE LYS A 462 10.327 -2.934 -17.501 1.00 0.00 C ATOM 889 NZ LYS A 462 9.557 -2.157 -18.513 1.00 0.00 N ATOM 0 H LYS A 462 7.584 -4.924 -13.277 1.00 0.00 H new ATOM 0 HA LYS A 462 9.286 -2.570 -12.900 1.00 0.00 H new ATOM 0 HB2 LYS A 462 9.500 -4.778 -14.497 1.00 0.00 H new ATOM 0 HB3 LYS A 462 8.694 -3.678 -15.598 1.00 0.00 H new ATOM 0 HG2 LYS A 462 10.975 -2.472 -14.146 1.00 0.00 H new ATOM 0 HG3 LYS A 462 11.415 -3.811 -15.188 1.00 0.00 H new ATOM 0 HD2 LYS A 462 9.738 -1.433 -16.084 1.00 0.00 H new ATOM 0 HD3 LYS A 462 11.470 -1.555 -16.318 1.00 0.00 H new ATOM 0 HE2 LYS A 462 11.289 -3.226 -17.923 1.00 0.00 H new ATOM 0 HE3 LYS A 462 9.791 -3.853 -17.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 462 10.013 -2.251 -19.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 462 8.585 -2.523 -18.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 462 9.535 -1.154 -18.238 1.00 0.00 H new ATOM 903 N HIS A 463 8.016 -0.913 -14.440 1.00 0.00 N ATOM 904 CA HIS A 463 7.131 0.130 -14.947 1.00 0.00 C ATOM 905 C HIS A 463 7.205 0.219 -16.468 1.00 0.00 C ATOM 906 O HIS A 463 8.289 0.310 -17.044 1.00 0.00 O ATOM 907 CB HIS A 463 7.491 1.481 -14.331 1.00 0.00 C ATOM 908 CG HIS A 463 7.549 1.459 -12.835 1.00 0.00 C ATOM 909 ND1 HIS A 463 6.502 1.863 -12.033 1.00 0.00 N ATOM 910 CD2 HIS A 463 8.538 1.073 -11.993 1.00 0.00 C ATOM 911 CE1 HIS A 463 6.846 1.728 -10.763 1.00 0.00 C ATOM 912 NE2 HIS A 463 8.075 1.251 -10.713 1.00 0.00 N ATOM 0 H HIS A 463 9.003 -0.656 -14.418 1.00 0.00 H new ATOM 0 HA HIS A 463 6.111 -0.131 -14.665 1.00 0.00 H new ATOM 0 HB2 HIS A 463 8.457 1.803 -14.719 1.00 0.00 H new ATOM 0 HB3 HIS A 463 6.758 2.223 -14.647 1.00 0.00 H new ATOM 0 HD1 HIS A 463 5.603 2.211 -12.367 1.00 0.00 H new ATOM 0 HD2 HIS A 463 9.509 0.696 -12.276 1.00 0.00 H new ATOM 0 HE1 HIS A 463 6.226 1.968 -9.912 1.00 0.00 H new ATOM 920 N ASN A 464 6.043 0.194 -17.111 1.00 0.00 N ATOM 921 CA ASN A 464 5.972 0.276 -18.564 1.00 0.00 C ATOM 922 C ASN A 464 5.503 1.661 -19.002 1.00 0.00 C ATOM 923 O ASN A 464 4.448 1.807 -19.619 1.00 0.00 O ATOM 924 CB ASN A 464 5.028 -0.797 -19.112 1.00 0.00 C ATOM 925 CG ASN A 464 5.688 -2.159 -19.197 1.00 0.00 C ATOM 926 OD1 ASN A 464 6.913 -2.267 -19.239 1.00 0.00 O ATOM 927 ND2 ASN A 464 4.876 -3.209 -19.223 1.00 0.00 N ATOM 0 H ASN A 464 5.137 0.118 -16.648 1.00 0.00 H new ATOM 0 HA ASN A 464 6.971 0.105 -18.966 1.00 0.00 H new ATOM 0 HB2 ASN A 464 4.147 -0.862 -18.473 1.00 0.00 H new ATOM 0 HB3 ASN A 464 4.682 -0.501 -20.103 1.00 0.00 H new ATOM 0 HD21 ASN A 464 5.262 -4.151 -19.280 1.00 0.00 H new ATOM 0 HD22 ASN A 464 3.866 -3.073 -19.186 1.00 0.00 H new ATOM 934 N HIS A 465 6.296 2.677 -18.673 1.00 0.00 N ATOM 935 CA HIS A 465 5.960 4.051 -19.027 1.00 0.00 C ATOM 936 C HIS A 465 7.110 4.999 -18.709 1.00 0.00 C ATOM 937 O HIS A 465 7.966 4.701 -17.876 1.00 0.00 O ATOM 938 CB HIS A 465 4.702 4.497 -18.283 1.00 0.00 C ATOM 939 CG HIS A 465 4.808 4.366 -16.796 1.00 0.00 C ATOM 940 ND1 HIS A 465 5.340 5.346 -15.985 1.00 0.00 N ATOM 941 CD2 HIS A 465 4.442 3.358 -15.969 1.00 0.00 C ATOM 942 CE1 HIS A 465 5.298 4.945 -14.726 1.00 0.00 C ATOM 943 NE2 HIS A 465 4.757 3.743 -14.689 1.00 0.00 N ATOM 0 H HIS A 465 7.173 2.574 -18.163 1.00 0.00 H new ATOM 0 HA HIS A 465 5.775 4.083 -20.101 1.00 0.00 H new ATOM 0 HB2 HIS A 465 4.491 5.537 -18.534 1.00 0.00 H new ATOM 0 HB3 HIS A 465 3.855 3.907 -18.632 1.00 0.00 H new ATOM 0 HD2 HIS A 465 3.986 2.424 -16.262 1.00 0.00 H new ATOM 0 HE1 HIS A 465 5.648 5.507 -13.872 1.00 0.00 H new ATOM 0 HE2 HIS A 465 4.598 3.190 -13.847 1.00 0.00 H new