USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 NoAdj-H: A 514 HIS HE2 : A 514 HIS NE2 : A1521 ZNZN :(H bumps) USER MOD Single : A 490 SER OG : rot 180:sc= 0 USER MOD Single : A 492 ASN : amide:sc= -0.366 K(o=-0.37,f=-4.3!) USER MOD Single : A 496 HIS : no HD1:sc= -5.37! K(o=-5.4!,f=-2.3) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -163:sc= 1.12 (180deg=0.577) USER MOD Single : A 510 THR OG1 : rot 29:sc= 0.151 USER MOD Single : A 512 GLN : amide:sc= -2.41 K(o=-2.4,f=-9.9!) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 490 23.358 -1.124 -5.348 1.00 0.00 N ATOM 2 CA SER A 490 23.149 0.337 -5.175 1.00 0.00 C ATOM 3 C SER A 490 21.727 0.740 -5.549 1.00 0.00 C ATOM 4 O SER A 490 21.501 1.812 -6.110 1.00 0.00 O ATOM 5 CB SER A 490 24.156 1.081 -6.054 1.00 0.00 C ATOM 6 OG SER A 490 25.434 1.122 -5.444 1.00 0.00 O ATOM 0 HA SER A 490 23.299 0.597 -4.127 1.00 0.00 H new ATOM 0 HB2 SER A 490 24.229 0.590 -7.024 1.00 0.00 H new ATOM 0 HB3 SER A 490 23.804 2.096 -6.236 1.00 0.00 H new ATOM 0 HG SER A 490 26.059 1.601 -6.027 1.00 0.00 H new ATOM 14 N ARG A 491 20.770 -0.127 -5.233 1.00 0.00 N ATOM 15 CA ARG A 491 19.368 0.139 -5.535 1.00 0.00 C ATOM 16 C ARG A 491 18.572 0.382 -4.257 1.00 0.00 C ATOM 17 O ARG A 491 18.192 -0.560 -3.562 1.00 0.00 O ATOM 18 CB ARG A 491 18.761 -1.033 -6.312 1.00 0.00 C ATOM 19 CG ARG A 491 17.320 -0.800 -6.735 1.00 0.00 C ATOM 20 CD ARG A 491 16.683 -2.072 -7.274 1.00 0.00 C ATOM 21 NE ARG A 491 15.449 -2.408 -6.567 1.00 0.00 N ATOM 22 CZ ARG A 491 14.280 -1.813 -6.791 1.00 0.00 C ATOM 23 NH1 ARG A 491 14.181 -0.852 -7.702 1.00 0.00 N ATOM 24 NH2 ARG A 491 13.208 -2.179 -6.103 1.00 0.00 N ATOM 0 H ARG A 491 20.940 -1.019 -4.768 1.00 0.00 H new ATOM 0 HA ARG A 491 19.319 1.039 -6.149 1.00 0.00 H new ATOM 0 HB2 ARG A 491 19.365 -1.222 -7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 491 18.810 -1.931 -5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 491 16.744 -0.436 -5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 491 17.285 -0.023 -7.499 1.00 0.00 H new ATOM 0 HD2 ARG A 491 16.470 -1.949 -8.336 1.00 0.00 H new ATOM 0 HD3 ARG A 491 17.389 -2.898 -7.184 1.00 0.00 H new ATOM 0 HE ARG A 491 15.486 -3.142 -5.860 1.00 0.00 H new ATOM 0 HH11 ARG A 491 15.003 -0.567 -8.234 1.00 0.00 H new ATOM 0 HH12 ARG A 491 13.283 -0.399 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 491 13.279 -2.917 -5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 491 12.312 -1.723 -6.274 1.00 0.00 H new ATOM 38 N ASN A 492 18.324 1.652 -3.953 1.00 0.00 N ATOM 39 CA ASN A 492 17.574 2.018 -2.758 1.00 0.00 C ATOM 40 C ASN A 492 16.165 1.434 -2.797 1.00 0.00 C ATOM 41 O ASN A 492 15.800 0.736 -3.743 1.00 0.00 O ATOM 42 CB ASN A 492 17.504 3.541 -2.621 1.00 0.00 C ATOM 43 CG ASN A 492 18.876 4.175 -2.502 1.00 0.00 C ATOM 44 OD1 ASN A 492 19.862 3.649 -3.018 1.00 0.00 O ATOM 45 ND2 ASN A 492 18.945 5.310 -1.818 1.00 0.00 N ATOM 0 H ASN A 492 18.631 2.444 -4.518 1.00 0.00 H new ATOM 0 HA ASN A 492 18.094 1.605 -1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 492 16.988 3.957 -3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 492 16.911 3.797 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 492 19.842 5.782 -1.703 1.00 0.00 H new ATOM 0 HD22 ASN A 492 18.101 5.710 -1.407 1.00 0.00 H new ATOM 52 N ILE A 493 15.381 1.725 -1.765 1.00 0.00 N ATOM 53 CA ILE A 493 14.013 1.228 -1.681 1.00 0.00 C ATOM 54 C ILE A 493 13.004 2.365 -1.839 1.00 0.00 C ATOM 55 O ILE A 493 12.797 3.151 -0.914 1.00 0.00 O ATOM 56 CB ILE A 493 13.756 0.515 -0.339 1.00 0.00 C ATOM 57 CG1 ILE A 493 14.197 1.402 0.829 1.00 0.00 C ATOM 58 CG2 ILE A 493 14.481 -0.821 -0.303 1.00 0.00 C ATOM 59 CD1 ILE A 493 13.161 1.511 1.927 1.00 0.00 C ATOM 0 H ILE A 493 15.669 2.302 -0.975 1.00 0.00 H new ATOM 0 HA ILE A 493 13.885 0.514 -2.495 1.00 0.00 H new ATOM 0 HB ILE A 493 12.687 0.328 -0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 493 15.120 1.004 1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 493 14.423 2.400 0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 493 14.290 -1.313 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 493 14.121 -1.452 -1.115 1.00 0.00 H new ATOM 0 HG23 ILE A 493 15.552 -0.657 -0.419 1.00 0.00 H new ATOM 0 HD11 ILE A 493 13.539 2.154 2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 493 12.244 1.938 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 493 12.952 0.520 2.330 1.00 0.00 H new ATOM 71 N PRO A 494 12.361 2.472 -3.016 1.00 0.00 N ATOM 72 CA PRO A 494 11.374 3.525 -3.280 1.00 0.00 C ATOM 73 C PRO A 494 10.268 3.553 -2.231 1.00 0.00 C ATOM 74 O PRO A 494 10.097 2.601 -1.469 1.00 0.00 O ATOM 75 CB PRO A 494 10.801 3.147 -4.648 1.00 0.00 C ATOM 76 CG PRO A 494 11.866 2.328 -5.293 1.00 0.00 C ATOM 77 CD PRO A 494 12.545 1.584 -4.178 1.00 0.00 C ATOM 0 HA PRO A 494 11.822 4.518 -3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 494 9.874 2.582 -4.546 1.00 0.00 H new ATOM 0 HB3 PRO A 494 10.571 4.033 -5.239 1.00 0.00 H new ATOM 0 HG2 PRO A 494 11.441 1.637 -6.021 1.00 0.00 H new ATOM 0 HG3 PRO A 494 12.574 2.960 -5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 494 12.092 0.606 -4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 494 13.600 1.415 -4.392 1.00 0.00 H new ATOM 85 N ILE A 495 9.520 4.651 -2.195 1.00 0.00 N ATOM 86 CA ILE A 495 8.432 4.802 -1.236 1.00 0.00 C ATOM 87 C ILE A 495 7.076 4.622 -1.909 1.00 0.00 C ATOM 88 O ILE A 495 6.577 5.529 -2.574 1.00 0.00 O ATOM 89 CB ILE A 495 8.465 6.183 -0.549 1.00 0.00 C ATOM 90 CG1 ILE A 495 9.904 6.585 -0.220 1.00 0.00 C ATOM 91 CG2 ILE A 495 7.613 6.167 0.711 1.00 0.00 C ATOM 92 CD1 ILE A 495 10.557 7.422 -1.298 1.00 0.00 C ATOM 0 H ILE A 495 9.647 5.448 -2.818 1.00 0.00 H new ATOM 0 HA ILE A 495 8.572 4.026 -0.483 1.00 0.00 H new ATOM 0 HB ILE A 495 8.052 6.922 -1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 495 9.912 7.142 0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 495 10.497 5.685 -0.061 1.00 0.00 H new ATOM 0 HG21 ILE A 495 7.646 7.148 1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 495 6.583 5.924 0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 495 7.999 5.417 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 495 11.575 7.671 -0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 495 10.580 6.859 -2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 495 9.987 8.340 -1.442 1.00 0.00 H new ATOM 104 N HIS A 496 6.484 3.446 -1.731 1.00 0.00 N ATOM 105 CA HIS A 496 5.184 3.151 -2.322 1.00 0.00 C ATOM 106 C HIS A 496 4.064 3.771 -1.494 1.00 0.00 C ATOM 107 O HIS A 496 4.074 3.701 -0.265 1.00 0.00 O ATOM 108 CB HIS A 496 4.977 1.641 -2.429 1.00 0.00 C ATOM 109 CG HIS A 496 6.147 0.916 -3.020 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.121 0.338 -4.272 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.382 0.677 -2.523 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.291 -0.226 -4.518 1.00 0.00 C ATOM 113 NE2 HIS A 496 8.073 -0.034 -3.473 1.00 0.00 N ATOM 0 H HIS A 496 6.883 2.683 -1.184 1.00 0.00 H new ATOM 0 HA HIS A 496 5.160 3.583 -3.322 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.775 1.239 -1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.094 1.446 -3.038 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.755 0.988 -1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.561 -0.754 -5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 496 9.035 -0.361 -3.385 1.00 0.00 H new ATOM 122 N SER A 497 3.099 4.379 -2.175 1.00 0.00 N ATOM 123 CA SER A 497 1.972 5.012 -1.501 1.00 0.00 C ATOM 124 C SER A 497 0.648 4.494 -2.051 1.00 0.00 C ATOM 125 O SER A 497 0.471 4.374 -3.263 1.00 0.00 O ATOM 126 CB SER A 497 2.046 6.531 -1.658 1.00 0.00 C ATOM 127 OG SER A 497 1.662 7.188 -0.462 1.00 0.00 O ATOM 0 H SER A 497 3.075 4.447 -3.192 1.00 0.00 H new ATOM 0 HA SER A 497 2.026 4.761 -0.442 1.00 0.00 H new ATOM 0 HB2 SER A 497 3.061 6.823 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.397 6.847 -2.475 1.00 0.00 H new ATOM 0 HG SER A 497 1.720 8.158 -0.589 1.00 0.00 H new ATOM 133 N CYS A 498 -0.279 4.188 -1.150 1.00 0.00 N ATOM 134 CA CYS A 498 -1.589 3.683 -1.538 1.00 0.00 C ATOM 135 C CYS A 498 -2.492 4.822 -2.013 1.00 0.00 C ATOM 136 O CYS A 498 -2.774 5.752 -1.257 1.00 0.00 O ATOM 137 CB CYS A 498 -2.235 2.957 -0.359 1.00 0.00 C ATOM 138 SG CYS A 498 -3.797 2.143 -0.756 1.00 0.00 S ATOM 0 H CYS A 498 -0.146 4.282 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.460 2.983 -2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.536 2.212 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.406 3.673 0.445 1.00 0.00 H new ATOM 143 N PRO A 499 -2.955 4.772 -3.275 1.00 0.00 N ATOM 144 CA PRO A 499 -3.821 5.811 -3.841 1.00 0.00 C ATOM 145 C PRO A 499 -5.260 5.728 -3.337 1.00 0.00 C ATOM 146 O PRO A 499 -6.032 6.677 -3.484 1.00 0.00 O ATOM 147 CB PRO A 499 -3.768 5.528 -5.342 1.00 0.00 C ATOM 148 CG PRO A 499 -3.525 4.062 -5.437 1.00 0.00 C ATOM 149 CD PRO A 499 -2.665 3.703 -4.255 1.00 0.00 C ATOM 0 HA PRO A 499 -3.487 6.810 -3.561 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.701 5.808 -5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.972 6.094 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.464 3.509 -5.417 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -3.026 3.810 -6.373 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.917 2.719 -3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.608 3.679 -4.521 1.00 0.00 H new ATOM 157 N LYS A 500 -5.621 4.593 -2.746 1.00 0.00 N ATOM 158 CA LYS A 500 -6.973 4.400 -2.230 1.00 0.00 C ATOM 159 C LYS A 500 -7.221 5.274 -1.005 1.00 0.00 C ATOM 160 O LYS A 500 -8.295 5.854 -0.854 1.00 0.00 O ATOM 161 CB LYS A 500 -7.206 2.930 -1.880 1.00 0.00 C ATOM 162 CG LYS A 500 -7.400 2.038 -3.095 1.00 0.00 C ATOM 163 CD LYS A 500 -8.832 2.093 -3.603 1.00 0.00 C ATOM 164 CE LYS A 500 -8.970 3.047 -4.778 1.00 0.00 C ATOM 165 NZ LYS A 500 -10.246 2.840 -5.516 1.00 0.00 N ATOM 0 H LYS A 500 -4.999 3.796 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.675 4.694 -3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.357 2.564 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.084 2.853 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -6.719 2.348 -3.888 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.143 1.010 -2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -9.151 1.095 -3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -9.493 2.409 -2.796 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -8.922 4.075 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.130 2.908 -5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -10.182 3.288 -6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -10.419 1.821 -5.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -11.029 3.266 -4.981 1.00 0.00 H new ATOM 179 N CYS A 501 -6.223 5.362 -0.132 1.00 0.00 N ATOM 180 CA CYS A 501 -6.339 6.165 1.081 1.00 0.00 C ATOM 181 C CYS A 501 -5.171 7.138 1.205 1.00 0.00 C ATOM 182 O CYS A 501 -5.360 8.312 1.525 1.00 0.00 O ATOM 183 CB CYS A 501 -6.402 5.263 2.316 1.00 0.00 C ATOM 184 SG CYS A 501 -5.224 3.891 2.293 1.00 0.00 S ATOM 0 H CYS A 501 -5.326 4.888 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.262 6.741 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.220 5.868 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.411 4.860 2.406 1.00 0.00 H new ATOM 189 N GLY A 502 -3.963 6.646 0.950 1.00 0.00 N ATOM 190 CA GLY A 502 -2.784 7.488 1.039 1.00 0.00 C ATOM 191 C GLY A 502 -1.837 7.047 2.137 1.00 0.00 C ATOM 192 O GLY A 502 -1.168 7.874 2.758 1.00 0.00 O ATOM 0 H GLY A 502 -3.779 5.679 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.259 7.475 0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.090 8.518 1.220 1.00 0.00 H new ATOM 196 N GLU A 503 -1.779 5.742 2.378 1.00 0.00 N ATOM 197 CA GLU A 503 -0.907 5.193 3.410 1.00 0.00 C ATOM 198 C GLU A 503 0.489 4.924 2.855 1.00 0.00 C ATOM 199 O GLU A 503 0.639 4.363 1.770 1.00 0.00 O ATOM 200 CB GLU A 503 -1.501 3.901 3.975 1.00 0.00 C ATOM 201 CG GLU A 503 -2.356 4.117 5.213 1.00 0.00 C ATOM 202 CD GLU A 503 -2.660 2.825 5.944 1.00 0.00 C ATOM 203 OE1 GLU A 503 -1.718 2.040 6.180 1.00 0.00 O ATOM 204 OE2 GLU A 503 -3.842 2.596 6.280 1.00 0.00 O ATOM 0 H GLU A 503 -2.325 5.044 1.873 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.826 5.928 4.211 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.105 3.421 3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.691 3.214 4.218 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.843 4.801 5.889 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.292 4.596 4.925 1.00 0.00 H new ATOM 211 N VAL A 504 1.507 5.327 3.607 1.00 0.00 N ATOM 212 CA VAL A 504 2.891 5.130 3.191 1.00 0.00 C ATOM 213 C VAL A 504 3.305 3.671 3.348 1.00 0.00 C ATOM 214 O VAL A 504 3.228 3.108 4.440 1.00 0.00 O ATOM 215 CB VAL A 504 3.855 6.015 4.001 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.259 5.947 3.421 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.355 7.451 4.041 1.00 0.00 C ATOM 0 H VAL A 504 1.400 5.792 4.508 1.00 0.00 H new ATOM 0 HA VAL A 504 2.950 5.414 2.140 1.00 0.00 H new ATOM 0 HB VAL A 504 3.892 5.639 5.023 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.926 6.579 4.007 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.616 4.917 3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.243 6.296 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 504 4.049 8.062 4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.286 7.841 3.025 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.371 7.481 4.508 1.00 0.00 H new ATOM 227 N LEU A 505 3.742 3.062 2.251 1.00 0.00 N ATOM 228 CA LEU A 505 4.164 1.666 2.268 1.00 0.00 C ATOM 229 C LEU A 505 5.683 1.552 2.134 1.00 0.00 C ATOM 230 O LEU A 505 6.273 2.114 1.210 1.00 0.00 O ATOM 231 CB LEU A 505 3.479 0.893 1.141 1.00 0.00 C ATOM 232 CG LEU A 505 2.083 0.364 1.478 1.00 0.00 C ATOM 233 CD1 LEU A 505 2.168 -0.735 2.526 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.189 1.495 1.963 1.00 0.00 C ATOM 0 H LEU A 505 3.813 3.513 1.339 1.00 0.00 H new ATOM 0 HA LEU A 505 3.871 1.235 3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.405 1.542 0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.112 0.052 0.860 1.00 0.00 H new ATOM 0 HG LEU A 505 1.646 -0.057 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 505 1.166 -1.099 2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.775 -1.556 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.624 -0.338 3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.200 1.102 2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.623 1.944 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 505 1.103 2.251 1.182 1.00 0.00 H new ATOM 246 N PRO A 506 6.341 0.828 3.059 1.00 0.00 N ATOM 247 CA PRO A 506 7.796 0.656 3.038 1.00 0.00 C ATOM 248 C PRO A 506 8.313 0.132 1.699 1.00 0.00 C ATOM 249 O PRO A 506 9.304 0.637 1.172 1.00 0.00 O ATOM 250 CB PRO A 506 8.075 -0.359 4.158 1.00 0.00 C ATOM 251 CG PRO A 506 6.744 -0.911 4.553 1.00 0.00 C ATOM 252 CD PRO A 506 5.727 0.134 4.200 1.00 0.00 C ATOM 0 HA PRO A 506 8.305 1.609 3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.739 -1.151 3.811 1.00 0.00 H new ATOM 0 HB3 PRO A 506 8.566 0.120 5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 506 6.540 -1.844 4.028 1.00 0.00 H new ATOM 0 HG3 PRO A 506 6.717 -1.133 5.620 1.00 0.00 H new ATOM 0 HD2 PRO A 506 4.769 -0.311 3.932 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.542 0.813 5.032 1.00 0.00 H new ATOM 260 N ASP A 507 7.647 -0.882 1.150 1.00 0.00 N ATOM 261 CA ASP A 507 8.066 -1.456 -0.126 1.00 0.00 C ATOM 262 C ASP A 507 6.888 -2.060 -0.887 1.00 0.00 C ATOM 263 O ASP A 507 5.748 -2.024 -0.423 1.00 0.00 O ATOM 264 CB ASP A 507 9.147 -2.518 0.094 1.00 0.00 C ATOM 265 CG ASP A 507 8.629 -3.731 0.842 1.00 0.00 C ATOM 266 OD1 ASP A 507 8.689 -3.730 2.090 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.162 -4.682 0.180 1.00 0.00 O ATOM 0 H ASP A 507 6.824 -1.319 1.564 1.00 0.00 H new ATOM 0 HA ASP A 507 8.476 -0.646 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.543 -2.833 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 507 9.975 -2.079 0.651 1.00 0.00 H new ATOM 272 N ILE A 508 7.180 -2.612 -2.063 1.00 0.00 N ATOM 273 CA ILE A 508 6.157 -3.226 -2.905 1.00 0.00 C ATOM 274 C ILE A 508 5.566 -4.464 -2.243 1.00 0.00 C ATOM 275 O ILE A 508 4.353 -4.671 -2.256 1.00 0.00 O ATOM 276 CB ILE A 508 6.732 -3.596 -4.294 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.643 -3.493 -5.365 1.00 0.00 C ATOM 278 CG2 ILE A 508 7.356 -4.988 -4.291 1.00 0.00 C ATOM 279 CD1 ILE A 508 6.015 -2.587 -6.518 1.00 0.00 C ATOM 0 H ILE A 508 8.121 -2.646 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 508 5.362 -2.492 -3.038 1.00 0.00 H new ATOM 0 HB ILE A 508 7.523 -2.884 -4.528 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.428 -4.490 -5.751 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.726 -3.125 -4.905 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.749 -5.213 -5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 508 8.167 -5.022 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.599 -5.726 -4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 508 5.198 -2.561 -7.239 1.00 0.00 H new ATOM 0 HD12 ILE A 508 6.201 -1.580 -6.144 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.915 -2.966 -7.003 1.00 0.00 H new ATOM 291 N ASP A 509 6.434 -5.280 -1.661 1.00 0.00 N ATOM 292 CA ASP A 509 6.001 -6.499 -0.988 1.00 0.00 C ATOM 293 C ASP A 509 5.004 -6.158 0.112 1.00 0.00 C ATOM 294 O ASP A 509 3.936 -6.762 0.212 1.00 0.00 O ATOM 295 CB ASP A 509 7.204 -7.242 -0.400 1.00 0.00 C ATOM 296 CG ASP A 509 7.269 -8.687 -0.855 1.00 0.00 C ATOM 297 OD1 ASP A 509 7.688 -8.928 -2.007 1.00 0.00 O ATOM 298 OD2 ASP A 509 6.901 -9.577 -0.060 1.00 0.00 O ATOM 0 H ASP A 509 7.441 -5.121 -1.641 1.00 0.00 H new ATOM 0 HA ASP A 509 5.517 -7.149 -1.717 1.00 0.00 H new ATOM 0 HB2 ASP A 509 8.121 -6.731 -0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 509 7.152 -7.208 0.688 1.00 0.00 H new ATOM 303 N THR A 510 5.359 -5.170 0.922 1.00 0.00 N ATOM 304 CA THR A 510 4.503 -4.717 2.003 1.00 0.00 C ATOM 305 C THR A 510 3.287 -3.990 1.442 1.00 0.00 C ATOM 306 O THR A 510 2.196 -4.043 2.009 1.00 0.00 O ATOM 307 CB THR A 510 5.287 -3.791 2.930 1.00 0.00 C ATOM 308 OG1 THR A 510 6.133 -2.936 2.175 1.00 0.00 O ATOM 309 CG2 THR A 510 6.145 -4.540 3.928 1.00 0.00 C ATOM 0 H THR A 510 6.242 -4.665 0.847 1.00 0.00 H new ATOM 0 HA THR A 510 4.161 -5.582 2.570 1.00 0.00 H new ATOM 0 HB THR A 510 4.542 -3.218 3.481 1.00 0.00 H new ATOM 0 HG1 THR A 510 5.733 -2.774 1.295 1.00 0.00 H new ATOM 0 HG21 THR A 510 6.677 -3.827 4.558 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.511 -5.172 4.550 1.00 0.00 H new ATOM 0 HG23 THR A 510 6.865 -5.161 3.395 1.00 0.00 H new ATOM 317 N LEU A 511 3.492 -3.312 0.316 1.00 0.00 N ATOM 318 CA LEU A 511 2.428 -2.568 -0.342 1.00 0.00 C ATOM 319 C LEU A 511 1.401 -3.518 -0.954 1.00 0.00 C ATOM 320 O LEU A 511 0.199 -3.254 -0.923 1.00 0.00 O ATOM 321 CB LEU A 511 3.028 -1.646 -1.415 1.00 0.00 C ATOM 322 CG LEU A 511 2.150 -1.383 -2.643 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.900 -0.612 -2.248 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.933 -0.626 -3.707 1.00 0.00 C ATOM 0 H LEU A 511 4.393 -3.264 -0.161 1.00 0.00 H new ATOM 0 HA LEU A 511 1.914 -1.957 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.266 -0.689 -0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.970 -2.079 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 511 1.844 -2.342 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.288 -0.434 -3.132 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.329 -1.191 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.186 0.343 -1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.294 -0.448 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.269 0.328 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.798 -1.216 -4.011 1.00 0.00 H new ATOM 336 N GLN A 512 1.883 -4.625 -1.504 1.00 0.00 N ATOM 337 CA GLN A 512 1.008 -5.617 -2.120 1.00 0.00 C ATOM 338 C GLN A 512 0.010 -6.162 -1.103 1.00 0.00 C ATOM 339 O GLN A 512 -1.142 -6.442 -1.436 1.00 0.00 O ATOM 340 CB GLN A 512 1.834 -6.762 -2.712 1.00 0.00 C ATOM 341 CG GLN A 512 1.934 -6.720 -4.227 1.00 0.00 C ATOM 342 CD GLN A 512 3.005 -5.765 -4.716 1.00 0.00 C ATOM 343 OE1 GLN A 512 4.185 -5.924 -4.400 1.00 0.00 O ATOM 344 NE2 GLN A 512 2.599 -4.764 -5.488 1.00 0.00 N ATOM 0 H GLN A 512 2.875 -4.860 -1.537 1.00 0.00 H new ATOM 0 HA GLN A 512 0.454 -5.131 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.838 -6.731 -2.289 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.391 -7.712 -2.412 1.00 0.00 H new ATOM 0 HG2 GLN A 512 2.148 -7.721 -4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 512 0.971 -6.423 -4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 512 1.611 -4.671 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 512 3.275 -4.088 -5.844 1.00 0.00 H new ATOM 353 N ILE A 513 0.462 -6.310 0.138 1.00 0.00 N ATOM 354 CA ILE A 513 -0.389 -6.820 1.206 1.00 0.00 C ATOM 355 C ILE A 513 -1.437 -5.790 1.614 1.00 0.00 C ATOM 356 O ILE A 513 -2.547 -6.144 2.011 1.00 0.00 O ATOM 357 CB ILE A 513 0.440 -7.213 2.445 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.599 -8.127 2.044 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.443 -7.894 3.480 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.769 -8.075 3.001 1.00 0.00 C ATOM 0 H ILE A 513 1.413 -6.084 0.429 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.889 -7.707 0.816 1.00 0.00 H new ATOM 0 HB ILE A 513 0.853 -6.307 2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.237 -9.153 1.981 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.942 -7.849 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.157 -8.165 4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.237 -7.213 3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.883 -8.793 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.553 -8.748 2.654 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.157 -7.058 3.046 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.441 -8.382 3.994 1.00 0.00 H new ATOM 372 N HIS A 514 -1.078 -4.513 1.514 1.00 0.00 N ATOM 373 CA HIS A 514 -1.989 -3.434 1.874 1.00 0.00 C ATOM 374 C HIS A 514 -3.130 -3.323 0.867 1.00 0.00 C ATOM 375 O HIS A 514 -4.303 -3.373 1.238 1.00 0.00 O ATOM 376 CB HIS A 514 -1.234 -2.105 1.955 1.00 0.00 C ATOM 377 CG HIS A 514 -2.115 -0.935 2.275 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.624 -0.677 3.528 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.579 0.057 1.471 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.367 0.434 3.449 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.372 0.920 2.223 1.00 0.00 N ATOM 0 H HIS A 514 -0.163 -4.202 1.187 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.413 -3.664 2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.457 -2.183 2.716 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.732 -1.923 1.005 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.464 -1.234 4.368 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.367 0.160 0.417 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.894 0.875 4.282 1.00 0.00 H new ATOM 389 N VAL A 515 -2.779 -3.173 -0.406 1.00 0.00 N ATOM 390 CA VAL A 515 -3.776 -3.052 -1.463 1.00 0.00 C ATOM 391 C VAL A 515 -4.689 -4.272 -1.504 1.00 0.00 C ATOM 392 O VAL A 515 -5.852 -4.177 -1.896 1.00 0.00 O ATOM 393 CB VAL A 515 -3.113 -2.874 -2.842 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.158 -2.581 -3.907 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.067 -1.770 -2.793 1.00 0.00 C ATOM 0 H VAL A 515 -1.813 -3.132 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.370 -2.167 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.613 -3.806 -3.106 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.668 -2.459 -4.873 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.865 -3.409 -3.961 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.691 -1.665 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.609 -1.659 -3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.541 -0.832 -2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.300 -2.028 -2.063 1.00 0.00 H new ATOM 405 N MET A 516 -4.155 -5.421 -1.100 1.00 0.00 N ATOM 406 CA MET A 516 -4.923 -6.662 -1.093 1.00 0.00 C ATOM 407 C MET A 516 -6.053 -6.602 -0.069 1.00 0.00 C ATOM 408 O MET A 516 -7.155 -7.091 -0.318 1.00 0.00 O ATOM 409 CB MET A 516 -4.005 -7.849 -0.794 1.00 0.00 C ATOM 410 CG MET A 516 -3.953 -8.875 -1.915 1.00 0.00 C ATOM 411 SD MET A 516 -3.835 -10.567 -1.303 1.00 0.00 S ATOM 412 CE MET A 516 -3.043 -11.375 -2.692 1.00 0.00 C ATOM 0 H MET A 516 -3.194 -5.518 -0.773 1.00 0.00 H new ATOM 0 HA MET A 516 -5.365 -6.793 -2.081 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.997 -7.480 -0.604 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.343 -8.338 0.120 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.846 -8.778 -2.533 1.00 0.00 H new ATOM 0 HG3 MET A 516 -3.097 -8.664 -2.556 1.00 0.00 H new ATOM 0 HE1 MET A 516 -2.901 -12.432 -2.466 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.671 -11.275 -3.578 1.00 0.00 H new ATOM 0 HE3 MET A 516 -2.075 -10.911 -2.879 1.00 0.00 H new ATOM 422 N ASP A 517 -5.773 -6.004 1.084 1.00 0.00 N ATOM 423 CA ASP A 517 -6.767 -5.885 2.145 1.00 0.00 C ATOM 424 C ASP A 517 -7.489 -4.542 2.080 1.00 0.00 C ATOM 425 O ASP A 517 -8.606 -4.404 2.580 1.00 0.00 O ATOM 426 CB ASP A 517 -6.104 -6.053 3.513 1.00 0.00 C ATOM 427 CG ASP A 517 -5.731 -7.495 3.801 1.00 0.00 C ATOM 428 OD1 ASP A 517 -4.974 -8.083 3.001 1.00 0.00 O ATOM 429 OD2 ASP A 517 -6.195 -8.034 4.828 1.00 0.00 O ATOM 0 H ASP A 517 -4.866 -5.594 1.308 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.504 -6.675 2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.209 -5.433 3.559 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.781 -5.694 4.288 1.00 0.00 H new ATOM 434 N CYS A 518 -6.847 -3.554 1.463 1.00 0.00 N ATOM 435 CA CYS A 518 -7.433 -2.225 1.339 1.00 0.00 C ATOM 436 C CYS A 518 -8.698 -2.264 0.488 1.00 0.00 C ATOM 437 O CYS A 518 -8.901 -3.189 -0.299 1.00 0.00 O ATOM 438 CB CYS A 518 -6.424 -1.253 0.725 1.00 0.00 C ATOM 439 SG CYS A 518 -6.806 0.488 1.024 1.00 0.00 S ATOM 0 H CYS A 518 -5.923 -3.649 1.042 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.698 -1.880 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.434 -1.471 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.377 -1.425 -0.350 1.00 0.00 H new ATOM 444 N ILE A 519 -9.545 -1.254 0.650 1.00 0.00 N ATOM 445 CA ILE A 519 -10.791 -1.170 -0.103 1.00 0.00 C ATOM 446 C ILE A 519 -10.531 -0.742 -1.544 1.00 0.00 C ATOM 447 O ILE A 519 -9.886 0.276 -1.793 1.00 0.00 O ATOM 448 CB ILE A 519 -11.778 -0.183 0.552 1.00 0.00 C ATOM 449 CG1 ILE A 519 -13.116 -0.187 -0.195 1.00 0.00 C ATOM 450 CG2 ILE A 519 -11.184 1.218 0.588 1.00 0.00 C ATOM 451 CD1 ILE A 519 -14.240 -0.834 0.583 1.00 0.00 C ATOM 0 H ILE A 519 -9.391 -0.481 1.297 1.00 0.00 H new ATOM 0 HA ILE A 519 -11.235 -2.166 -0.099 1.00 0.00 H new ATOM 0 HB ILE A 519 -11.960 -0.504 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 519 -13.393 0.840 -0.432 1.00 0.00 H new ATOM 0 HG13 ILE A 519 -12.992 -0.711 -1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 519 -11.894 1.902 1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 519 -10.259 1.206 1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 519 -10.973 1.550 -0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 519 -15.156 -0.801 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 519 -13.984 -1.871 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 519 -14.391 -0.296 1.519 1.00 0.00 H new ATOM 463 N ILE A 520 -11.041 -1.523 -2.490 1.00 0.00 N ATOM 464 CA ILE A 520 -10.868 -1.228 -3.903 1.00 0.00 C ATOM 465 C ILE A 520 -11.516 0.102 -4.271 1.00 0.00 C ATOM 466 O ILE A 520 -12.058 0.767 -3.363 1.00 0.00 O ATOM 467 CB ILE A 520 -11.470 -2.342 -4.778 1.00 0.00 C ATOM 468 CG1 ILE A 520 -12.875 -2.704 -4.290 1.00 0.00 C ATOM 469 CG2 ILE A 520 -10.568 -3.566 -4.774 1.00 0.00 C ATOM 470 CD1 ILE A 520 -13.711 -3.416 -5.332 1.00 0.00 C ATOM 471 OXT ILE A 520 -11.477 0.469 -5.464 1.00 0.00 O ATOM 0 H ILE A 520 -11.579 -2.368 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 520 -9.796 -1.166 -4.089 1.00 0.00 H new ATOM 0 HB ILE A 520 -11.547 -1.976 -5.802 1.00 0.00 H new ATOM 0 HG12 ILE A 520 -12.792 -3.338 -3.407 1.00 0.00 H new ATOM 0 HG13 ILE A 520 -13.390 -1.794 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 520 -11.008 -4.344 -5.397 1.00 0.00 H new ATOM 0 HG22 ILE A 520 -9.588 -3.297 -5.168 1.00 0.00 H new ATOM 0 HG23 ILE A 520 -10.461 -3.935 -3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 520 -14.694 -3.642 -4.918 1.00 0.00 H new ATOM 0 HD12 ILE A 520 -13.824 -2.776 -6.207 1.00 0.00 H new ATOM 0 HD13 ILE A 520 -13.218 -4.344 -5.623 1.00 0.00 H new TER 483 ILE A 520 HETATM 484 ZN ZN A1521 -4.951 1.798 1.260 1.00 0.00 ZN