USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 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= -0.0297 USER MOD Single : A 492 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 496 HIS : no HE2:sc= -8.19! C(o=-8.2!,f=-7.1!) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ -170:sc= -1.14 (180deg=-1.21) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 490 21.235 6.620 4.056 1.00 0.00 N ATOM 2 CA SER A 490 20.986 5.345 3.333 1.00 0.00 C ATOM 3 C SER A 490 20.554 5.602 1.893 1.00 0.00 C ATOM 4 O SER A 490 20.146 6.710 1.546 1.00 0.00 O ATOM 5 CB SER A 490 19.899 4.568 4.079 1.00 0.00 C ATOM 6 OG SER A 490 19.820 3.229 3.617 1.00 0.00 O ATOM 0 HA SER A 490 21.909 4.766 3.300 1.00 0.00 H new ATOM 0 HB2 SER A 490 20.111 4.575 5.148 1.00 0.00 H new ATOM 0 HB3 SER A 490 18.936 5.061 3.942 1.00 0.00 H new ATOM 0 HG SER A 490 19.119 2.753 4.110 1.00 0.00 H new ATOM 14 N ARG A 491 20.646 4.571 1.060 1.00 0.00 N ATOM 15 CA ARG A 491 20.265 4.686 -0.343 1.00 0.00 C ATOM 16 C ARG A 491 19.568 3.416 -0.822 1.00 0.00 C ATOM 17 O ARG A 491 19.483 2.429 -0.092 1.00 0.00 O ATOM 18 CB ARG A 491 21.498 4.962 -1.206 1.00 0.00 C ATOM 19 CG ARG A 491 22.038 6.375 -1.059 1.00 0.00 C ATOM 20 CD ARG A 491 23.553 6.407 -1.169 1.00 0.00 C ATOM 21 NE ARG A 491 24.025 7.580 -1.901 1.00 0.00 N ATOM 22 CZ ARG A 491 25.239 7.681 -2.439 1.00 0.00 C ATOM 23 NH1 ARG A 491 26.105 6.682 -2.329 1.00 0.00 N ATOM 24 NH2 ARG A 491 25.586 8.783 -3.088 1.00 0.00 N ATOM 0 H ARG A 491 20.981 3.647 1.332 1.00 0.00 H new ATOM 0 HA ARG A 491 19.569 5.519 -0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 491 22.282 4.253 -0.942 1.00 0.00 H new ATOM 0 HB3 ARG A 491 21.247 4.785 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 491 21.603 7.014 -1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 491 21.734 6.783 -0.095 1.00 0.00 H new ATOM 0 HD2 ARG A 491 23.989 6.404 -0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 491 23.899 5.503 -1.671 1.00 0.00 H new ATOM 0 HE ARG A 491 23.387 8.369 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 491 25.842 5.832 -1.831 1.00 0.00 H new ATOM 0 HH12 ARG A 491 27.034 6.764 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 491 24.923 9.553 -3.175 1.00 0.00 H new ATOM 0 HH22 ARG A 491 26.516 8.861 -3.500 1.00 0.00 H new ATOM 38 N ASN A 492 19.070 3.450 -2.054 1.00 0.00 N ATOM 39 CA ASN A 492 18.380 2.302 -2.631 1.00 0.00 C ATOM 40 C ASN A 492 17.147 1.940 -1.807 1.00 0.00 C ATOM 41 O ASN A 492 16.873 0.765 -1.563 1.00 0.00 O ATOM 42 CB ASN A 492 19.324 1.102 -2.715 1.00 0.00 C ATOM 43 CG ASN A 492 20.298 1.213 -3.872 1.00 0.00 C ATOM 44 OD1 ASN A 492 20.153 0.534 -4.888 1.00 0.00 O ATOM 45 ND2 ASN A 492 21.299 2.073 -3.723 1.00 0.00 N ATOM 0 H ASN A 492 19.131 4.260 -2.672 1.00 0.00 H new ATOM 0 HA ASN A 492 18.057 2.570 -3.637 1.00 0.00 H new ATOM 0 HB2 ASN A 492 19.881 1.015 -1.782 1.00 0.00 H new ATOM 0 HB3 ASN A 492 18.738 0.189 -2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 492 21.986 2.191 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 492 21.381 2.616 -2.863 1.00 0.00 H new ATOM 52 N ILE A 493 16.406 2.958 -1.382 1.00 0.00 N ATOM 53 CA ILE A 493 15.203 2.749 -0.587 1.00 0.00 C ATOM 54 C ILE A 493 13.950 3.134 -1.372 1.00 0.00 C ATOM 55 O ILE A 493 13.625 4.315 -1.493 1.00 0.00 O ATOM 56 CB ILE A 493 15.244 3.566 0.719 1.00 0.00 C ATOM 57 CG1 ILE A 493 16.587 3.375 1.429 1.00 0.00 C ATOM 58 CG2 ILE A 493 14.091 3.167 1.630 1.00 0.00 C ATOM 59 CD1 ILE A 493 17.484 4.590 1.362 1.00 0.00 C ATOM 0 H ILE A 493 16.618 3.937 -1.575 1.00 0.00 H new ATOM 0 HA ILE A 493 15.166 1.687 -0.344 1.00 0.00 H new ATOM 0 HB ILE A 493 15.137 4.622 0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 493 16.404 3.126 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 493 17.106 2.525 0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 493 14.133 3.753 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 493 13.145 3.355 1.123 1.00 0.00 H new ATOM 0 HG23 ILE A 493 14.168 2.107 1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 493 18.417 4.383 1.886 1.00 0.00 H new ATOM 0 HD12 ILE A 493 17.698 4.828 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 493 16.985 5.437 1.832 1.00 0.00 H new ATOM 71 N PRO A 494 13.223 2.140 -1.916 1.00 0.00 N ATOM 72 CA PRO A 494 12.003 2.393 -2.690 1.00 0.00 C ATOM 73 C PRO A 494 10.876 2.947 -1.823 1.00 0.00 C ATOM 74 O PRO A 494 10.853 2.738 -0.611 1.00 0.00 O ATOM 75 CB PRO A 494 11.628 1.012 -3.237 1.00 0.00 C ATOM 76 CG PRO A 494 12.263 0.046 -2.297 1.00 0.00 C ATOM 77 CD PRO A 494 13.529 0.701 -1.824 1.00 0.00 C ATOM 0 HA PRO A 494 12.162 3.141 -3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 494 10.547 0.880 -3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 494 11.997 0.876 -4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 494 11.602 -0.176 -1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 494 12.475 -0.900 -2.794 1.00 0.00 H new ATOM 0 HD2 PRO A 494 13.777 0.407 -0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 494 14.380 0.430 -2.449 1.00 0.00 H new ATOM 85 N ILE A 495 9.944 3.655 -2.454 1.00 0.00 N ATOM 86 CA ILE A 495 8.817 4.240 -1.738 1.00 0.00 C ATOM 87 C ILE A 495 7.503 3.968 -2.462 1.00 0.00 C ATOM 88 O ILE A 495 7.389 4.185 -3.669 1.00 0.00 O ATOM 89 CB ILE A 495 8.990 5.763 -1.566 1.00 0.00 C ATOM 90 CG1 ILE A 495 10.327 6.071 -0.887 1.00 0.00 C ATOM 91 CG2 ILE A 495 7.836 6.346 -0.762 1.00 0.00 C ATOM 92 CD1 ILE A 495 10.400 5.591 0.547 1.00 0.00 C ATOM 0 H ILE A 495 9.947 3.837 -3.458 1.00 0.00 H new ATOM 0 HA ILE A 495 8.790 3.771 -0.755 1.00 0.00 H new ATOM 0 HB ILE A 495 8.986 6.226 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 495 11.131 5.607 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 495 10.498 7.147 -0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 495 7.976 7.421 -0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 495 6.897 6.154 -1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 495 7.807 5.881 0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 495 11.374 5.843 0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 495 9.618 6.074 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 495 10.260 4.510 0.577 1.00 0.00 H new ATOM 104 N HIS A 496 6.511 3.497 -1.715 1.00 0.00 N ATOM 105 CA HIS A 496 5.200 3.200 -2.282 1.00 0.00 C ATOM 106 C HIS A 496 4.093 3.728 -1.378 1.00 0.00 C ATOM 107 O HIS A 496 4.180 3.640 -0.154 1.00 0.00 O ATOM 108 CB HIS A 496 5.033 1.693 -2.488 1.00 0.00 C ATOM 109 CG HIS A 496 6.228 1.039 -3.108 1.00 0.00 C ATOM 110 ND1 HIS A 496 6.312 0.740 -4.451 1.00 0.00 N ATOM 111 CD2 HIS A 496 7.392 0.626 -2.559 1.00 0.00 C ATOM 112 CE1 HIS A 496 7.476 0.171 -4.702 1.00 0.00 C ATOM 113 NE2 HIS A 496 8.151 0.090 -3.570 1.00 0.00 N ATOM 0 H HIS A 496 6.589 3.312 -0.715 1.00 0.00 H new ATOM 0 HA HIS A 496 5.128 3.696 -3.250 1.00 0.00 H new ATOM 0 HB2 HIS A 496 4.830 1.223 -1.526 1.00 0.00 H new ATOM 0 HB3 HIS A 496 4.163 1.515 -3.120 1.00 0.00 H new ATOM 0 HD1 HIS A 496 5.587 0.929 -5.143 1.00 0.00 H new ATOM 0 HD2 HIS A 496 7.673 0.703 -1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 496 7.818 -0.170 -5.668 1.00 0.00 H new ATOM 122 N SER A 497 3.052 4.278 -1.991 1.00 0.00 N ATOM 123 CA SER A 497 1.926 4.824 -1.245 1.00 0.00 C ATOM 124 C SER A 497 0.602 4.379 -1.859 1.00 0.00 C ATOM 125 O SER A 497 0.466 4.310 -3.081 1.00 0.00 O ATOM 126 CB SER A 497 2.002 6.351 -1.211 1.00 0.00 C ATOM 127 OG SER A 497 1.497 6.915 -2.409 1.00 0.00 O ATOM 0 H SER A 497 2.965 4.358 -3.004 1.00 0.00 H new ATOM 0 HA SER A 497 1.978 4.444 -0.225 1.00 0.00 H new ATOM 0 HB2 SER A 497 1.433 6.727 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 497 3.036 6.663 -1.066 1.00 0.00 H new ATOM 0 HG SER A 497 1.555 7.892 -2.361 1.00 0.00 H new ATOM 133 N CYS A 498 -0.369 4.080 -1.006 1.00 0.00 N ATOM 134 CA CYS A 498 -1.683 3.643 -1.466 1.00 0.00 C ATOM 135 C CYS A 498 -2.521 4.836 -1.929 1.00 0.00 C ATOM 136 O CYS A 498 -2.823 5.732 -1.141 1.00 0.00 O ATOM 137 CB CYS A 498 -2.407 2.891 -0.350 1.00 0.00 C ATOM 138 SG CYS A 498 -3.997 2.189 -0.844 1.00 0.00 S ATOM 0 H CYS A 498 -0.273 4.132 0.008 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.545 2.972 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.763 2.088 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.566 3.570 0.487 1.00 0.00 H new ATOM 143 N PRO A 499 -2.902 4.868 -3.221 1.00 0.00 N ATOM 144 CA PRO A 499 -3.699 5.965 -3.782 1.00 0.00 C ATOM 145 C PRO A 499 -5.174 5.896 -3.390 1.00 0.00 C ATOM 146 O PRO A 499 -5.909 6.870 -3.546 1.00 0.00 O ATOM 147 CB PRO A 499 -3.544 5.768 -5.289 1.00 0.00 C ATOM 148 CG PRO A 499 -3.335 4.304 -5.455 1.00 0.00 C ATOM 149 CD PRO A 499 -2.578 3.846 -4.237 1.00 0.00 C ATOM 0 HA PRO A 499 -3.361 6.935 -3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.430 6.106 -5.826 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -2.699 6.336 -5.679 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -4.288 3.782 -5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -2.773 4.092 -6.365 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.893 2.852 -3.920 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.506 3.795 -4.427 1.00 0.00 H new ATOM 157 N LYS A 500 -5.605 4.742 -2.888 1.00 0.00 N ATOM 158 CA LYS A 500 -6.996 4.560 -2.486 1.00 0.00 C ATOM 159 C LYS A 500 -7.321 5.377 -1.240 1.00 0.00 C ATOM 160 O LYS A 500 -8.408 5.945 -1.126 1.00 0.00 O ATOM 161 CB LYS A 500 -7.287 3.082 -2.228 1.00 0.00 C ATOM 162 CG LYS A 500 -7.475 2.267 -3.498 1.00 0.00 C ATOM 163 CD LYS A 500 -6.163 1.667 -3.977 1.00 0.00 C ATOM 164 CE LYS A 500 -6.308 0.185 -4.287 1.00 0.00 C ATOM 165 NZ LYS A 500 -6.650 -0.607 -3.073 1.00 0.00 N ATOM 0 H LYS A 500 -5.014 3.922 -2.750 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.627 4.912 -3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.468 2.655 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.186 2.999 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -8.195 1.470 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -7.893 2.902 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -5.824 2.195 -4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -5.398 1.807 -3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -7.083 0.046 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -5.377 -0.189 -4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -6.574 -1.622 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -5.993 -0.365 -2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -7.623 -0.388 -2.778 1.00 0.00 H new ATOM 179 N CYS A 501 -6.378 5.433 -0.307 1.00 0.00 N ATOM 180 CA CYS A 501 -6.574 6.181 0.931 1.00 0.00 C ATOM 181 C CYS A 501 -5.373 7.074 1.230 1.00 0.00 C ATOM 182 O CYS A 501 -5.526 8.263 1.508 1.00 0.00 O ATOM 183 CB CYS A 501 -6.817 5.224 2.102 1.00 0.00 C ATOM 184 SG CYS A 501 -5.752 3.762 2.101 1.00 0.00 S ATOM 0 H CYS A 501 -5.472 4.971 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.451 6.816 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.669 5.766 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.858 4.901 2.082 1.00 0.00 H new ATOM 189 N GLY A 502 -4.178 6.494 1.174 1.00 0.00 N ATOM 190 CA GLY A 502 -2.970 7.254 1.443 1.00 0.00 C ATOM 191 C GLY A 502 -2.167 6.673 2.590 1.00 0.00 C ATOM 192 O GLY A 502 -2.047 7.290 3.648 1.00 0.00 O ATOM 0 H GLY A 502 -4.024 5.511 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.352 7.279 0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.236 8.285 1.675 1.00 0.00 H new ATOM 196 N GLU A 503 -1.619 5.482 2.379 1.00 0.00 N ATOM 197 CA GLU A 503 -0.825 4.810 3.398 1.00 0.00 C ATOM 198 C GLU A 503 0.631 4.685 2.949 1.00 0.00 C ATOM 199 O GLU A 503 0.908 4.315 1.808 1.00 0.00 O ATOM 200 CB GLU A 503 -1.431 3.431 3.705 1.00 0.00 C ATOM 201 CG GLU A 503 -0.411 2.310 3.864 1.00 0.00 C ATOM 202 CD GLU A 503 0.486 2.501 5.072 1.00 0.00 C ATOM 203 OE1 GLU A 503 0.413 3.578 5.702 1.00 0.00 O ATOM 204 OE2 GLU A 503 1.261 1.575 5.388 1.00 0.00 O ATOM 0 H GLU A 503 -1.711 4.961 1.507 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.840 5.405 4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.018 3.503 4.621 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -2.121 3.166 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -0.934 1.358 3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 503 0.204 2.254 2.966 1.00 0.00 H new ATOM 211 N VAL A 504 1.554 4.995 3.852 1.00 0.00 N ATOM 212 CA VAL A 504 2.977 4.916 3.547 1.00 0.00 C ATOM 213 C VAL A 504 3.442 3.465 3.501 1.00 0.00 C ATOM 214 O VAL A 504 3.270 2.717 4.463 1.00 0.00 O ATOM 215 CB VAL A 504 3.821 5.681 4.584 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.272 5.760 4.139 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.249 7.071 4.816 1.00 0.00 C ATOM 0 H VAL A 504 1.342 5.303 4.801 1.00 0.00 H new ATOM 0 HA VAL A 504 3.119 5.376 2.569 1.00 0.00 H new ATOM 0 HB VAL A 504 3.785 5.137 5.528 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.852 6.304 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.675 4.753 4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.332 6.280 3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.858 7.597 5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.252 7.627 3.878 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.227 6.987 5.185 1.00 0.00 H new ATOM 227 N LEU A 505 4.026 3.071 2.374 1.00 0.00 N ATOM 228 CA LEU A 505 4.506 1.707 2.200 1.00 0.00 C ATOM 229 C LEU A 505 5.987 1.688 1.824 1.00 0.00 C ATOM 230 O LEU A 505 6.354 1.992 0.689 1.00 0.00 O ATOM 231 CB LEU A 505 3.680 0.997 1.129 1.00 0.00 C ATOM 232 CG LEU A 505 2.170 1.031 1.370 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.413 1.050 0.051 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.741 -0.155 2.222 1.00 0.00 C ATOM 0 H LEU A 505 4.178 3.678 1.568 1.00 0.00 H new ATOM 0 HA LEU A 505 4.393 1.181 3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 505 3.892 1.454 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.003 -0.042 1.068 1.00 0.00 H new ATOM 0 HG LEU A 505 1.929 1.947 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.341 1.074 0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 505 1.698 1.934 -0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 505 1.657 0.155 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.664 -0.116 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 505 1.997 -1.082 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 505 2.254 -0.117 3.183 1.00 0.00 H new ATOM 246 N PRO A 506 6.862 1.335 2.784 1.00 0.00 N ATOM 247 CA PRO A 506 8.311 1.284 2.560 1.00 0.00 C ATOM 248 C PRO A 506 8.699 0.534 1.288 1.00 0.00 C ATOM 249 O PRO A 506 9.634 0.929 0.592 1.00 0.00 O ATOM 250 CB PRO A 506 8.830 0.543 3.792 1.00 0.00 C ATOM 251 CG PRO A 506 7.840 0.851 4.859 1.00 0.00 C ATOM 252 CD PRO A 506 6.507 0.968 4.170 1.00 0.00 C ATOM 0 HA PRO A 506 8.729 2.282 2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 506 8.897 -0.530 3.611 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.828 0.882 4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.821 0.064 5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 506 8.096 1.778 5.373 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.953 0.030 4.207 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.880 1.727 4.637 1.00 0.00 H new ATOM 260 N ASP A 507 7.993 -0.554 0.991 1.00 0.00 N ATOM 261 CA ASP A 507 8.299 -1.347 -0.199 1.00 0.00 C ATOM 262 C ASP A 507 7.033 -1.837 -0.894 1.00 0.00 C ATOM 263 O ASP A 507 5.918 -1.550 -0.462 1.00 0.00 O ATOM 264 CB ASP A 507 9.179 -2.541 0.178 1.00 0.00 C ATOM 265 CG ASP A 507 8.534 -3.428 1.224 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.613 -2.951 1.921 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.949 -4.598 1.348 1.00 0.00 O ATOM 0 H ASP A 507 7.215 -0.904 1.549 1.00 0.00 H new ATOM 0 HA ASP A 507 8.834 -0.702 -0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.389 -3.130 -0.715 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.136 -2.179 0.553 1.00 0.00 H new ATOM 272 N ILE A 508 7.224 -2.584 -1.979 1.00 0.00 N ATOM 273 CA ILE A 508 6.113 -3.130 -2.752 1.00 0.00 C ATOM 274 C ILE A 508 5.476 -4.306 -2.023 1.00 0.00 C ATOM 275 O ILE A 508 4.261 -4.494 -2.063 1.00 0.00 O ATOM 276 CB ILE A 508 6.583 -3.577 -4.154 1.00 0.00 C ATOM 277 CG1 ILE A 508 5.503 -3.281 -5.196 1.00 0.00 C ATOM 278 CG2 ILE A 508 6.957 -5.056 -4.172 1.00 0.00 C ATOM 279 CD1 ILE A 508 5.735 -1.994 -5.959 1.00 0.00 C ATOM 0 H ILE A 508 8.145 -2.826 -2.344 1.00 0.00 H new ATOM 0 HA ILE A 508 5.370 -2.341 -2.868 1.00 0.00 H new ATOM 0 HB ILE A 508 7.478 -3.008 -4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 508 5.455 -4.109 -5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 508 4.534 -3.230 -4.699 1.00 0.00 H new ATOM 0 HG21 ILE A 508 7.283 -5.337 -5.173 1.00 0.00 H new ATOM 0 HG22 ILE A 508 7.766 -5.235 -3.463 1.00 0.00 H new ATOM 0 HG23 ILE A 508 6.090 -5.654 -3.892 1.00 0.00 H new ATOM 0 HD11 ILE A 508 4.931 -1.849 -6.680 1.00 0.00 H new ATOM 0 HD12 ILE A 508 5.753 -1.156 -5.262 1.00 0.00 H new ATOM 0 HD13 ILE A 508 6.688 -2.050 -6.485 1.00 0.00 H new ATOM 291 N ASP A 509 6.312 -5.094 -1.360 1.00 0.00 N ATOM 292 CA ASP A 509 5.840 -6.257 -0.618 1.00 0.00 C ATOM 293 C ASP A 509 4.808 -5.839 0.423 1.00 0.00 C ATOM 294 O ASP A 509 3.736 -6.436 0.525 1.00 0.00 O ATOM 295 CB ASP A 509 7.010 -6.970 0.060 1.00 0.00 C ATOM 296 CG ASP A 509 7.769 -7.873 -0.893 1.00 0.00 C ATOM 297 OD1 ASP A 509 8.325 -7.355 -1.885 1.00 0.00 O ATOM 298 OD2 ASP A 509 7.805 -9.098 -0.649 1.00 0.00 O ATOM 0 H ASP A 509 7.321 -4.949 -1.320 1.00 0.00 H new ATOM 0 HA ASP A 509 5.371 -6.946 -1.321 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.693 -6.228 0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.636 -7.561 0.896 1.00 0.00 H new ATOM 303 N THR A 510 5.132 -4.799 1.183 1.00 0.00 N ATOM 304 CA THR A 510 4.225 -4.288 2.201 1.00 0.00 C ATOM 305 C THR A 510 3.028 -3.610 1.541 1.00 0.00 C ATOM 306 O THR A 510 1.913 -3.636 2.062 1.00 0.00 O ATOM 307 CB THR A 510 4.959 -3.309 3.129 1.00 0.00 C ATOM 308 OG1 THR A 510 4.332 -3.256 4.397 1.00 0.00 O ATOM 309 CG2 THR A 510 5.029 -1.892 2.594 1.00 0.00 C ATOM 0 H THR A 510 6.016 -4.294 1.113 1.00 0.00 H new ATOM 0 HA THR A 510 3.864 -5.122 2.803 1.00 0.00 H new ATOM 0 HB THR A 510 5.975 -3.697 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.815 -2.628 4.975 1.00 0.00 H new ATOM 0 HG21 THR A 510 5.562 -1.261 3.305 1.00 0.00 H new ATOM 0 HG22 THR A 510 5.556 -1.889 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 510 4.019 -1.506 2.452 1.00 0.00 H new ATOM 317 N LEU A 511 3.279 -3.004 0.384 1.00 0.00 N ATOM 318 CA LEU A 511 2.244 -2.312 -0.372 1.00 0.00 C ATOM 319 C LEU A 511 1.261 -3.309 -0.983 1.00 0.00 C ATOM 320 O LEU A 511 0.057 -3.056 -1.038 1.00 0.00 O ATOM 321 CB LEU A 511 2.896 -1.444 -1.460 1.00 0.00 C ATOM 322 CG LEU A 511 2.110 -1.296 -2.766 1.00 0.00 C ATOM 323 CD1 LEU A 511 0.823 -0.523 -2.533 1.00 0.00 C ATOM 324 CD2 LEU A 511 2.962 -0.608 -3.823 1.00 0.00 C ATOM 0 H LEU A 511 4.201 -2.980 -0.052 1.00 0.00 H new ATOM 0 HA LEU A 511 1.681 -1.667 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.067 -0.449 -1.048 1.00 0.00 H new ATOM 0 HB3 LEU A 511 3.874 -1.865 -1.694 1.00 0.00 H new ATOM 0 HG LEU A 511 1.850 -2.292 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.280 -0.429 -3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.206 -1.054 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.059 0.470 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.389 -0.510 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.252 0.381 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 511 3.856 -1.202 -4.013 1.00 0.00 H new ATOM 336 N GLN A 512 1.782 -4.441 -1.439 1.00 0.00 N ATOM 337 CA GLN A 512 0.955 -5.476 -2.047 1.00 0.00 C ATOM 338 C GLN A 512 -0.044 -6.035 -1.039 1.00 0.00 C ATOM 339 O GLN A 512 -1.223 -6.207 -1.349 1.00 0.00 O ATOM 340 CB GLN A 512 1.832 -6.603 -2.597 1.00 0.00 C ATOM 341 CG GLN A 512 2.045 -6.529 -4.100 1.00 0.00 C ATOM 342 CD GLN A 512 1.086 -7.418 -4.868 1.00 0.00 C ATOM 343 OE1 GLN A 512 1.021 -8.625 -4.637 1.00 0.00 O ATOM 344 NE2 GLN A 512 0.336 -6.823 -5.789 1.00 0.00 N ATOM 0 H GLN A 512 2.776 -4.666 -1.399 1.00 0.00 H new ATOM 0 HA GLN A 512 0.399 -5.026 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.801 -6.574 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.375 -7.561 -2.350 1.00 0.00 H new ATOM 0 HG2 GLN A 512 1.923 -5.498 -4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.070 -6.819 -4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 512 0.423 -5.819 -5.947 1.00 0.00 H new ATOM 0 HE22 GLN A 512 -0.327 -7.370 -6.338 1.00 0.00 H new ATOM 353 N ILE A 513 0.435 -6.318 0.168 1.00 0.00 N ATOM 354 CA ILE A 513 -0.418 -6.857 1.220 1.00 0.00 C ATOM 355 C ILE A 513 -1.510 -5.864 1.603 1.00 0.00 C ATOM 356 O ILE A 513 -2.622 -6.254 1.956 1.00 0.00 O ATOM 357 CB ILE A 513 0.400 -7.218 2.478 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.554 -8.154 2.112 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.495 -7.861 3.529 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.637 -8.216 3.166 1.00 0.00 C ATOM 0 H ILE A 513 1.408 -6.183 0.441 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.877 -7.763 0.824 1.00 0.00 H new ATOM 0 HB ILE A 513 0.817 -6.301 2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.160 -9.157 1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.993 -7.826 1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 513 0.098 -8.109 4.409 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.286 -7.165 3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -0.939 -8.770 3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.423 -8.898 2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.058 -7.222 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.212 -8.573 4.104 1.00 0.00 H new ATOM 372 N HIS A 514 -1.184 -4.577 1.530 1.00 0.00 N ATOM 373 CA HIS A 514 -2.138 -3.528 1.869 1.00 0.00 C ATOM 374 C HIS A 514 -3.242 -3.436 0.820 1.00 0.00 C ATOM 375 O HIS A 514 -4.427 -3.523 1.143 1.00 0.00 O ATOM 376 CB HIS A 514 -1.420 -2.181 1.996 1.00 0.00 C ATOM 377 CG HIS A 514 -2.344 -1.027 2.234 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.961 -0.772 3.438 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.757 -0.050 1.387 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.715 0.326 3.290 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.625 0.804 2.063 1.00 0.00 N ATOM 0 H HIS A 514 -0.267 -4.236 1.239 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.595 -3.780 2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.704 -2.237 2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.849 -1.996 1.086 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.862 -1.321 4.292 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.460 0.049 0.353 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -4.318 0.763 4.073 1.00 0.00 H new ATOM 389 N VAL A 515 -2.846 -3.255 -0.436 1.00 0.00 N ATOM 390 CA VAL A 515 -3.803 -3.149 -1.531 1.00 0.00 C ATOM 391 C VAL A 515 -4.675 -4.397 -1.625 1.00 0.00 C ATOM 392 O VAL A 515 -5.826 -4.330 -2.057 1.00 0.00 O ATOM 393 CB VAL A 515 -3.091 -2.928 -2.880 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.104 -2.701 -3.992 1.00 0.00 C ATOM 395 CG2 VAL A 515 -2.121 -1.759 -2.788 1.00 0.00 C ATOM 0 H VAL A 515 -1.869 -3.179 -0.720 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.434 -2.286 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.522 -3.827 -3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.580 -2.547 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.754 -3.572 -4.076 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.705 -1.821 -3.763 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.628 -1.619 -3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.667 -0.853 -2.524 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.372 -1.967 -2.024 1.00 0.00 H new ATOM 405 N MET A 516 -4.122 -5.533 -1.215 1.00 0.00 N ATOM 406 CA MET A 516 -4.852 -6.795 -1.254 1.00 0.00 C ATOM 407 C MET A 516 -5.980 -6.805 -0.226 1.00 0.00 C ATOM 408 O MET A 516 -7.018 -7.431 -0.436 1.00 0.00 O ATOM 409 CB MET A 516 -3.903 -7.966 -0.998 1.00 0.00 C ATOM 410 CG MET A 516 -4.258 -9.220 -1.781 1.00 0.00 C ATOM 411 SD MET A 516 -3.368 -9.336 -3.346 1.00 0.00 S ATOM 412 CE MET A 516 -3.886 -10.954 -3.912 1.00 0.00 C ATOM 0 H MET A 516 -3.172 -5.606 -0.852 1.00 0.00 H new ATOM 0 HA MET A 516 -5.289 -6.901 -2.247 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.888 -7.663 -1.255 1.00 0.00 H new ATOM 0 HB3 MET A 516 -3.906 -8.199 0.067 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.035 -10.098 -1.175 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.330 -9.231 -1.975 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.418 -11.171 -4.872 1.00 0.00 H new ATOM 0 HE2 MET A 516 -3.586 -11.707 -3.184 1.00 0.00 H new ATOM 0 HE3 MET A 516 -4.970 -10.970 -4.025 1.00 0.00 H new ATOM 422 N ASP A 517 -5.766 -6.108 0.886 1.00 0.00 N ATOM 423 CA ASP A 517 -6.766 -6.039 1.946 1.00 0.00 C ATOM 424 C ASP A 517 -7.307 -4.620 2.105 1.00 0.00 C ATOM 425 O ASP A 517 -7.885 -4.281 3.138 1.00 0.00 O ATOM 426 CB ASP A 517 -6.166 -6.518 3.270 1.00 0.00 C ATOM 427 CG ASP A 517 -6.416 -7.993 3.519 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.587 -8.419 3.433 1.00 0.00 O ATOM 429 OD2 ASP A 517 -5.441 -8.721 3.799 1.00 0.00 O ATOM 0 H ASP A 517 -4.912 -5.584 1.076 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.594 -6.691 1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.092 -6.330 3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -6.590 -5.937 4.089 1.00 0.00 H new ATOM 434 N CYS A 518 -7.122 -3.794 1.079 1.00 0.00 N ATOM 435 CA CYS A 518 -7.598 -2.416 1.113 1.00 0.00 C ATOM 436 C CYS A 518 -8.920 -2.279 0.365 1.00 0.00 C ATOM 437 O CYS A 518 -9.242 -3.092 -0.501 1.00 0.00 O ATOM 438 CB CYS A 518 -6.555 -1.477 0.505 1.00 0.00 C ATOM 439 SG CYS A 518 -6.965 0.278 0.661 1.00 0.00 S ATOM 0 H CYS A 518 -6.646 -4.055 0.215 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.760 -2.140 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.594 -1.659 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.435 -1.719 -0.551 1.00 0.00 H new ATOM 444 N ILE A 519 -9.682 -1.244 0.706 1.00 0.00 N ATOM 445 CA ILE A 519 -10.968 -1.000 0.066 1.00 0.00 C ATOM 446 C ILE A 519 -10.784 -0.579 -1.390 1.00 0.00 C ATOM 447 O ILE A 519 -10.287 0.511 -1.673 1.00 0.00 O ATOM 448 CB ILE A 519 -11.771 0.085 0.813 1.00 0.00 C ATOM 449 CG1 ILE A 519 -13.161 0.249 0.191 1.00 0.00 C ATOM 450 CG2 ILE A 519 -11.017 1.406 0.804 1.00 0.00 C ATOM 451 CD1 ILE A 519 -14.265 -0.388 1.003 1.00 0.00 C ATOM 0 H ILE A 519 -9.430 -0.562 1.421 1.00 0.00 H new ATOM 0 HA ILE A 519 -11.525 -1.936 0.101 1.00 0.00 H new ATOM 0 HB ILE A 519 -11.897 -0.230 1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 519 -13.374 1.311 0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 519 -13.157 -0.188 -0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 519 -11.598 2.160 1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 519 -10.053 1.278 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 519 -10.859 1.728 -0.225 1.00 0.00 H new ATOM 0 HD11 ILE A 519 -15.221 -0.233 0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 519 -14.075 -1.457 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 519 -14.296 0.066 1.994 1.00 0.00 H new ATOM 463 N ILE A 520 -11.186 -1.451 -2.308 1.00 0.00 N ATOM 464 CA ILE A 520 -11.068 -1.174 -3.730 1.00 0.00 C ATOM 465 C ILE A 520 -11.904 0.037 -4.129 1.00 0.00 C ATOM 466 O ILE A 520 -11.859 0.421 -5.315 1.00 0.00 O ATOM 467 CB ILE A 520 -11.508 -2.387 -4.568 1.00 0.00 C ATOM 468 CG1 ILE A 520 -12.842 -2.937 -4.057 1.00 0.00 C ATOM 469 CG2 ILE A 520 -10.437 -3.468 -4.541 1.00 0.00 C ATOM 470 CD1 ILE A 520 -13.799 -3.325 -5.162 1.00 0.00 C ATOM 471 OXT ILE A 520 -12.597 0.590 -3.249 1.00 0.00 O ATOM 0 H ILE A 520 -11.598 -2.358 -2.089 1.00 0.00 H new ATOM 0 HA ILE A 520 -10.017 -0.962 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 520 -11.644 -2.063 -5.600 1.00 0.00 H new ATOM 0 HG12 ILE A 520 -12.650 -3.808 -3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 520 -13.316 -2.187 -3.424 1.00 0.00 H new ATOM 0 HG21 ILE A 520 -10.764 -4.319 -5.139 1.00 0.00 H new ATOM 0 HG22 ILE A 520 -9.509 -3.071 -4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 520 -10.270 -3.789 -3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 520 -14.723 -3.706 -4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 520 -14.020 -2.451 -5.775 1.00 0.00 H new ATOM 0 HD13 ILE A 520 -13.345 -4.098 -5.782 1.00 0.00 H new TER 483 ILE A 520 HETATM 484 ZN ZN A1521 -5.201 1.701 1.113 1.00 0.00 ZN