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= -0.438 X(o=-0.44,f=0) USER MOD Single : A 496 HIS :FLIP no HD1:sc= -1.8 F(o=-3.3,f=-1.8) USER MOD Single : A 497 SER OG : rot 180:sc= 0 USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 510 THR OG1 : rot 180:sc= 0 USER MOD Single : A 512 GLN : amide:sc= -0.4 X(o=-0.4,f=-0.4) USER MOD Single : A 516 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 490 14.259 9.703 -9.705 1.00 0.00 N ATOM 2 CA SER A 490 15.101 8.812 -8.864 1.00 0.00 C ATOM 3 C SER A 490 14.945 7.353 -9.280 1.00 0.00 C ATOM 4 O SER A 490 13.843 6.806 -9.260 1.00 0.00 O ATOM 5 CB SER A 490 14.691 8.991 -7.402 1.00 0.00 C ATOM 6 OG SER A 490 15.316 10.127 -6.831 1.00 0.00 O ATOM 0 HA SER A 490 16.149 9.081 -8.996 1.00 0.00 H new ATOM 0 HB2 SER A 490 13.608 9.096 -7.335 1.00 0.00 H new ATOM 0 HB3 SER A 490 14.960 8.100 -6.834 1.00 0.00 H new ATOM 0 HG SER A 490 15.036 10.220 -5.897 1.00 0.00 H new ATOM 14 N ARG A 491 16.057 6.729 -9.657 1.00 0.00 N ATOM 15 CA ARG A 491 16.043 5.332 -10.078 1.00 0.00 C ATOM 16 C ARG A 491 16.896 4.475 -9.147 1.00 0.00 C ATOM 17 O ARG A 491 18.052 4.178 -9.447 1.00 0.00 O ATOM 18 CB ARG A 491 16.553 5.206 -11.516 1.00 0.00 C ATOM 19 CG ARG A 491 15.995 6.263 -12.455 1.00 0.00 C ATOM 20 CD ARG A 491 16.988 7.391 -12.683 1.00 0.00 C ATOM 21 NE ARG A 491 16.403 8.700 -12.405 1.00 0.00 N ATOM 22 CZ ARG A 491 15.604 9.350 -13.247 1.00 0.00 C ATOM 23 NH1 ARG A 491 15.292 8.816 -14.422 1.00 0.00 N ATOM 24 NH2 ARG A 491 15.115 10.537 -12.916 1.00 0.00 N ATOM 0 H ARG A 491 16.978 7.168 -9.680 1.00 0.00 H new ATOM 0 HA ARG A 491 15.014 4.974 -10.032 1.00 0.00 H new ATOM 0 HB2 ARG A 491 17.641 5.272 -11.514 1.00 0.00 H new ATOM 0 HB3 ARG A 491 16.294 4.219 -11.899 1.00 0.00 H new ATOM 0 HG2 ARG A 491 15.740 5.804 -13.410 1.00 0.00 H new ATOM 0 HG3 ARG A 491 15.072 6.668 -12.040 1.00 0.00 H new ATOM 0 HD2 ARG A 491 17.860 7.241 -12.046 1.00 0.00 H new ATOM 0 HD3 ARG A 491 17.338 7.362 -13.715 1.00 0.00 H new ATOM 0 HE ARG A 491 16.620 9.142 -11.512 1.00 0.00 H new ATOM 0 HH11 ARG A 491 15.665 7.903 -14.683 1.00 0.00 H new ATOM 0 HH12 ARG A 491 14.679 9.319 -15.064 1.00 0.00 H new ATOM 0 HH21 ARG A 491 15.351 10.953 -12.015 1.00 0.00 H new ATOM 0 HH22 ARG A 491 14.503 11.035 -13.562 1.00 0.00 H new ATOM 38 N ASN A 492 16.316 4.080 -8.019 1.00 0.00 N ATOM 39 CA ASN A 492 17.022 3.256 -7.044 1.00 0.00 C ATOM 40 C ASN A 492 16.109 2.884 -5.882 1.00 0.00 C ATOM 41 O ASN A 492 16.144 1.757 -5.387 1.00 0.00 O ATOM 42 CB ASN A 492 18.257 3.992 -6.520 1.00 0.00 C ATOM 43 CG ASN A 492 19.259 3.055 -5.876 1.00 0.00 C ATOM 44 OD1 ASN A 492 20.044 2.400 -6.561 1.00 0.00 O ATOM 45 ND2 ASN A 492 19.237 2.987 -4.549 1.00 0.00 N ATOM 0 H ASN A 492 15.359 4.317 -7.757 1.00 0.00 H new ATOM 0 HA ASN A 492 17.337 2.340 -7.543 1.00 0.00 H new ATOM 0 HB2 ASN A 492 18.737 4.522 -7.343 1.00 0.00 H new ATOM 0 HB3 ASN A 492 17.948 4.743 -5.794 1.00 0.00 H new ATOM 0 HD21 ASN A 492 19.888 2.374 -4.059 1.00 0.00 H new ATOM 0 HD22 ASN A 492 18.569 3.548 -4.021 1.00 0.00 H new ATOM 52 N ILE A 493 15.292 3.838 -5.452 1.00 0.00 N ATOM 53 CA ILE A 493 14.367 3.614 -4.348 1.00 0.00 C ATOM 54 C ILE A 493 12.916 3.713 -4.818 1.00 0.00 C ATOM 55 O ILE A 493 12.348 4.803 -4.874 1.00 0.00 O ATOM 56 CB ILE A 493 14.594 4.629 -3.212 1.00 0.00 C ATOM 57 CG1 ILE A 493 16.079 4.701 -2.853 1.00 0.00 C ATOM 58 CG2 ILE A 493 13.766 4.252 -1.992 1.00 0.00 C ATOM 59 CD1 ILE A 493 16.660 3.375 -2.413 1.00 0.00 C ATOM 0 H ILE A 493 15.251 4.775 -5.852 1.00 0.00 H new ATOM 0 HA ILE A 493 14.559 2.609 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 493 14.274 5.613 -3.554 1.00 0.00 H new ATOM 0 HG12 ILE A 493 16.636 5.064 -3.717 1.00 0.00 H new ATOM 0 HG13 ILE A 493 16.217 5.431 -2.056 1.00 0.00 H new ATOM 0 HG21 ILE A 493 13.937 4.978 -1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 493 12.709 4.246 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 493 14.058 3.261 -1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 493 17.716 3.502 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 493 16.129 3.020 -1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 493 16.555 2.647 -3.217 1.00 0.00 H new ATOM 71 N PRO A 494 12.296 2.570 -5.164 1.00 0.00 N ATOM 72 CA PRO A 494 10.906 2.539 -5.630 1.00 0.00 C ATOM 73 C PRO A 494 9.952 3.212 -4.651 1.00 0.00 C ATOM 74 O PRO A 494 10.319 3.506 -3.513 1.00 0.00 O ATOM 75 CB PRO A 494 10.595 1.043 -5.734 1.00 0.00 C ATOM 76 CG PRO A 494 11.923 0.389 -5.907 1.00 0.00 C ATOM 77 CD PRO A 494 12.899 1.225 -5.128 1.00 0.00 C ATOM 0 HA PRO A 494 10.781 3.079 -6.568 1.00 0.00 H new ATOM 0 HB2 PRO A 494 10.089 0.681 -4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 494 9.938 0.833 -6.578 1.00 0.00 H new ATOM 0 HG2 PRO A 494 11.905 -0.636 -5.537 1.00 0.00 H new ATOM 0 HG3 PRO A 494 12.201 0.343 -6.960 1.00 0.00 H new ATOM 0 HD2 PRO A 494 13.014 0.863 -4.106 1.00 0.00 H new ATOM 0 HD3 PRO A 494 13.890 1.216 -5.583 1.00 0.00 H new ATOM 85 N ILE A 495 8.724 3.454 -5.099 1.00 0.00 N ATOM 86 CA ILE A 495 7.716 4.093 -4.261 1.00 0.00 C ATOM 87 C ILE A 495 6.805 3.057 -3.614 1.00 0.00 C ATOM 88 O ILE A 495 6.630 1.956 -4.138 1.00 0.00 O ATOM 89 CB ILE A 495 6.852 5.083 -5.069 1.00 0.00 C ATOM 90 CG1 ILE A 495 7.731 5.936 -5.985 1.00 0.00 C ATOM 91 CG2 ILE A 495 6.042 5.965 -4.130 1.00 0.00 C ATOM 92 CD1 ILE A 495 8.038 5.276 -7.311 1.00 0.00 C ATOM 0 H ILE A 495 8.403 3.217 -6.038 1.00 0.00 H new ATOM 0 HA ILE A 495 8.253 4.641 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 495 6.161 4.514 -5.691 1.00 0.00 H new ATOM 0 HG12 ILE A 495 7.234 6.889 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 495 8.667 6.158 -5.473 1.00 0.00 H new ATOM 0 HG21 ILE A 495 5.437 6.659 -4.714 1.00 0.00 H new ATOM 0 HG22 ILE A 495 5.390 5.342 -3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 495 6.718 6.527 -3.485 1.00 0.00 H new ATOM 0 HD11 ILE A 495 8.665 5.937 -7.910 1.00 0.00 H new ATOM 0 HD12 ILE A 495 8.563 4.337 -7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 495 7.107 5.078 -7.843 1.00 0.00 H new ATOM 104 N HIS A 496 6.227 3.415 -2.473 1.00 0.00 N ATOM 105 CA HIS A 496 5.332 2.513 -1.754 1.00 0.00 C ATOM 106 C HIS A 496 4.215 3.294 -1.070 1.00 0.00 C ATOM 107 O HIS A 496 4.276 3.564 0.130 1.00 0.00 O ATOM 108 CB HIS A 496 6.107 1.688 -0.717 1.00 0.00 C ATOM 109 CG HIS A 496 7.592 1.705 -0.909 1.00 0.00 C ATOM 110 ND1 HIS A 496 8.398 0.909 -1.646 1.00 0.00 N flip ATOM 111 CD2 HIS A 496 8.420 2.626 -0.299 1.00 0.00 C flip ATOM 112 CE1 HIS A 496 9.685 1.357 -1.472 1.00 0.00 C flip ATOM 113 NE2 HIS A 496 9.671 2.394 -0.656 1.00 0.00 N flip ATOM 0 H HIS A 496 6.361 4.322 -2.026 1.00 0.00 H new ATOM 0 HA HIS A 496 4.889 1.832 -2.480 1.00 0.00 H new ATOM 0 HB2 HIS A 496 5.876 2.066 0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 496 5.758 0.656 -0.755 1.00 0.00 H new ATOM 0 HD2 HIS A 496 8.096 3.413 0.366 1.00 0.00 H new ATOM 0 HE1 HIS A 496 10.565 0.930 -1.929 1.00 0.00 H new ATOM 0 HE2 HIS A 496 10.487 2.926 -0.353 1.00 0.00 H new ATOM 122 N SER A 497 3.196 3.654 -1.842 1.00 0.00 N ATOM 123 CA SER A 497 2.065 4.406 -1.312 1.00 0.00 C ATOM 124 C SER A 497 0.745 3.817 -1.799 1.00 0.00 C ATOM 125 O SER A 497 0.646 3.345 -2.931 1.00 0.00 O ATOM 126 CB SER A 497 2.165 5.875 -1.723 1.00 0.00 C ATOM 127 OG SER A 497 3.205 6.532 -1.021 1.00 0.00 O ATOM 0 H SER A 497 3.130 3.437 -2.837 1.00 0.00 H new ATOM 0 HA SER A 497 2.093 4.339 -0.224 1.00 0.00 H new ATOM 0 HB2 SER A 497 2.346 5.944 -2.796 1.00 0.00 H new ATOM 0 HB3 SER A 497 1.217 6.376 -1.527 1.00 0.00 H new ATOM 0 HG SER A 497 3.249 7.469 -1.303 1.00 0.00 H new ATOM 133 N CYS A 498 -0.264 3.848 -0.935 1.00 0.00 N ATOM 134 CA CYS A 498 -1.580 3.317 -1.273 1.00 0.00 C ATOM 135 C CYS A 498 -2.506 4.427 -1.773 1.00 0.00 C ATOM 136 O CYS A 498 -2.939 5.277 -0.996 1.00 0.00 O ATOM 137 CB CYS A 498 -2.196 2.637 -0.050 1.00 0.00 C ATOM 138 SG CYS A 498 -3.819 1.903 -0.350 1.00 0.00 S ATOM 0 H CYS A 498 -0.196 4.236 0.006 1.00 0.00 H new ATOM 0 HA CYS A 498 -1.460 2.586 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 498 -1.517 1.859 0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 498 -2.283 3.369 0.753 1.00 0.00 H new ATOM 143 N PRO A 499 -2.819 4.441 -3.083 1.00 0.00 N ATOM 144 CA PRO A 499 -3.693 5.460 -3.678 1.00 0.00 C ATOM 145 C PRO A 499 -5.130 5.377 -3.167 1.00 0.00 C ATOM 146 O PRO A 499 -5.923 6.293 -3.378 1.00 0.00 O ATOM 147 CB PRO A 499 -3.648 5.153 -5.182 1.00 0.00 C ATOM 148 CG PRO A 499 -2.480 4.246 -5.370 1.00 0.00 C ATOM 149 CD PRO A 499 -2.348 3.477 -4.089 1.00 0.00 C ATOM 0 HA PRO A 499 -3.358 6.465 -3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 499 -4.571 4.677 -5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 499 -3.533 6.066 -5.765 1.00 0.00 H new ATOM 0 HG2 PRO A 499 -2.638 3.575 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 499 -1.574 4.814 -5.580 1.00 0.00 H new ATOM 0 HD2 PRO A 499 -2.954 2.571 -4.096 1.00 0.00 H new ATOM 0 HD3 PRO A 499 -1.318 3.170 -3.905 1.00 0.00 H new ATOM 157 N LYS A 500 -5.463 4.275 -2.501 1.00 0.00 N ATOM 158 CA LYS A 500 -6.810 4.084 -1.972 1.00 0.00 C ATOM 159 C LYS A 500 -7.082 5.032 -0.808 1.00 0.00 C ATOM 160 O LYS A 500 -8.061 5.777 -0.818 1.00 0.00 O ATOM 161 CB LYS A 500 -7.002 2.636 -1.518 1.00 0.00 C ATOM 162 CG LYS A 500 -6.611 1.611 -2.571 1.00 0.00 C ATOM 163 CD LYS A 500 -7.640 1.538 -3.687 1.00 0.00 C ATOM 164 CE LYS A 500 -7.516 0.243 -4.476 1.00 0.00 C ATOM 165 NZ LYS A 500 -8.099 0.366 -5.840 1.00 0.00 N ATOM 0 H LYS A 500 -4.822 3.504 -2.315 1.00 0.00 H new ATOM 0 HA LYS A 500 -7.518 4.306 -2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 500 -6.410 2.465 -0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 500 -8.047 2.485 -1.246 1.00 0.00 H new ATOM 0 HG2 LYS A 500 -5.638 1.870 -2.988 1.00 0.00 H new ATOM 0 HG3 LYS A 500 -6.508 0.631 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 500 -8.642 1.614 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 500 -7.512 2.388 -4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 500 -6.465 -0.035 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 500 -8.019 -0.560 -3.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 500 -7.995 -0.537 -6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 500 -9.108 0.606 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 500 -7.602 1.115 -6.364 1.00 0.00 H new ATOM 179 N CYS A 501 -6.210 4.998 0.194 1.00 0.00 N ATOM 180 CA CYS A 501 -6.359 5.855 1.365 1.00 0.00 C ATOM 181 C CYS A 501 -5.217 6.863 1.451 1.00 0.00 C ATOM 182 O CYS A 501 -5.415 8.006 1.865 1.00 0.00 O ATOM 183 CB CYS A 501 -6.412 5.014 2.643 1.00 0.00 C ATOM 184 SG CYS A 501 -5.191 3.681 2.706 1.00 0.00 S ATOM 0 H CYS A 501 -5.394 4.387 0.219 1.00 0.00 H new ATOM 0 HA CYS A 501 -7.296 6.402 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 501 -6.263 5.669 3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 501 -7.409 4.583 2.740 1.00 0.00 H new ATOM 189 N GLY A 502 -4.022 6.434 1.058 1.00 0.00 N ATOM 190 CA GLY A 502 -2.869 7.313 1.098 1.00 0.00 C ATOM 191 C GLY A 502 -1.950 7.016 2.267 1.00 0.00 C ATOM 192 O GLY A 502 -1.440 7.930 2.912 1.00 0.00 O ATOM 0 H GLY A 502 -3.832 5.493 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 502 -2.310 7.216 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 502 -3.207 8.347 1.160 1.00 0.00 H new ATOM 196 N GLU A 503 -1.738 5.732 2.538 1.00 0.00 N ATOM 197 CA GLU A 503 -0.873 5.317 3.636 1.00 0.00 C ATOM 198 C GLU A 503 0.562 5.126 3.155 1.00 0.00 C ATOM 199 O GLU A 503 0.804 4.487 2.130 1.00 0.00 O ATOM 200 CB GLU A 503 -1.395 4.020 4.260 1.00 0.00 C ATOM 201 CG GLU A 503 -1.980 4.207 5.651 1.00 0.00 C ATOM 202 CD GLU A 503 -1.231 3.423 6.711 1.00 0.00 C ATOM 203 OE1 GLU A 503 -0.037 3.128 6.497 1.00 0.00 O ATOM 204 OE2 GLU A 503 -1.839 3.104 7.754 1.00 0.00 O ATOM 0 H GLU A 503 -2.153 4.962 2.013 1.00 0.00 H new ATOM 0 HA GLU A 503 -0.880 6.103 4.391 1.00 0.00 H new ATOM 0 HB2 GLU A 503 -2.158 3.594 3.608 1.00 0.00 H new ATOM 0 HB3 GLU A 503 -0.580 3.298 4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 503 -1.963 5.266 5.908 1.00 0.00 H new ATOM 0 HG3 GLU A 503 -3.025 3.897 5.646 1.00 0.00 H new ATOM 211 N VAL A 504 1.510 5.683 3.900 1.00 0.00 N ATOM 212 CA VAL A 504 2.921 5.572 3.548 1.00 0.00 C ATOM 213 C VAL A 504 3.452 4.176 3.851 1.00 0.00 C ATOM 214 O VAL A 504 3.404 3.715 4.992 1.00 0.00 O ATOM 215 CB VAL A 504 3.772 6.611 4.304 1.00 0.00 C ATOM 216 CG1 VAL A 504 5.208 6.594 3.802 1.00 0.00 C ATOM 217 CG2 VAL A 504 3.166 7.999 4.165 1.00 0.00 C ATOM 0 H VAL A 504 1.328 6.215 4.751 1.00 0.00 H new ATOM 0 HA VAL A 504 2.998 5.763 2.478 1.00 0.00 H new ATOM 0 HB VAL A 504 3.780 6.347 5.362 1.00 0.00 H new ATOM 0 HG11 VAL A 504 5.793 7.334 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 504 5.637 5.604 3.960 1.00 0.00 H new ATOM 0 HG13 VAL A 504 5.224 6.831 2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 504 3.780 8.720 4.705 1.00 0.00 H new ATOM 0 HG22 VAL A 504 3.125 8.274 3.111 1.00 0.00 H new ATOM 0 HG23 VAL A 504 2.158 7.999 4.579 1.00 0.00 H new ATOM 227 N LEU A 505 3.957 3.505 2.820 1.00 0.00 N ATOM 228 CA LEU A 505 4.494 2.159 2.973 1.00 0.00 C ATOM 229 C LEU A 505 6.012 2.157 2.788 1.00 0.00 C ATOM 230 O LEU A 505 6.559 2.999 2.077 1.00 0.00 O ATOM 231 CB LEU A 505 3.831 1.216 1.966 1.00 0.00 C ATOM 232 CG LEU A 505 2.303 1.296 1.934 1.00 0.00 C ATOM 233 CD1 LEU A 505 1.791 1.351 0.502 1.00 0.00 C ATOM 234 CD2 LEU A 505 1.689 0.119 2.678 1.00 0.00 C ATOM 0 H LEU A 505 4.005 3.873 1.870 1.00 0.00 H new ATOM 0 HA LEU A 505 4.276 1.809 3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 505 4.215 1.439 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 505 4.124 0.192 2.198 1.00 0.00 H new ATOM 0 HG LEU A 505 2.002 2.215 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 505 0.702 1.407 0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 505 2.198 2.231 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 505 2.105 0.454 -0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 505 0.602 0.194 2.644 1.00 0.00 H new ATOM 0 HD22 LEU A 505 2.003 -0.813 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 505 2.021 0.131 3.716 1.00 0.00 H new ATOM 246 N PRO A 506 6.720 1.221 3.447 1.00 0.00 N ATOM 247 CA PRO A 506 8.176 1.125 3.369 1.00 0.00 C ATOM 248 C PRO A 506 8.659 0.368 2.134 1.00 0.00 C ATOM 249 O PRO A 506 9.680 0.723 1.544 1.00 0.00 O ATOM 250 CB PRO A 506 8.561 0.359 4.647 1.00 0.00 C ATOM 251 CG PRO A 506 7.276 0.033 5.349 1.00 0.00 C ATOM 252 CD PRO A 506 6.176 0.196 4.339 1.00 0.00 C ATOM 0 HA PRO A 506 8.633 2.111 3.289 1.00 0.00 H new ATOM 0 HB2 PRO A 506 9.112 -0.550 4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 506 9.208 0.964 5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 506 7.296 -0.985 5.738 1.00 0.00 H new ATOM 0 HG3 PRO A 506 7.121 0.697 6.200 1.00 0.00 H new ATOM 0 HD2 PRO A 506 5.968 -0.734 3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 506 5.242 0.514 4.803 1.00 0.00 H new ATOM 260 N ASP A 507 7.938 -0.682 1.750 1.00 0.00 N ATOM 261 CA ASP A 507 8.326 -1.478 0.590 1.00 0.00 C ATOM 262 C ASP A 507 7.117 -1.886 -0.243 1.00 0.00 C ATOM 263 O ASP A 507 5.971 -1.716 0.175 1.00 0.00 O ATOM 264 CB ASP A 507 9.090 -2.725 1.040 1.00 0.00 C ATOM 265 CG ASP A 507 8.379 -3.468 2.154 1.00 0.00 C ATOM 266 OD1 ASP A 507 7.527 -4.328 1.845 1.00 0.00 O ATOM 267 OD2 ASP A 507 8.675 -3.192 3.336 1.00 0.00 O ATOM 0 H ASP A 507 7.090 -0.999 2.220 1.00 0.00 H new ATOM 0 HA ASP A 507 8.971 -0.859 -0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 507 9.223 -3.393 0.189 1.00 0.00 H new ATOM 0 HB3 ASP A 507 10.085 -2.436 1.377 1.00 0.00 H new ATOM 272 N ILE A 508 7.386 -2.433 -1.426 1.00 0.00 N ATOM 273 CA ILE A 508 6.331 -2.876 -2.327 1.00 0.00 C ATOM 274 C ILE A 508 5.673 -4.156 -1.818 1.00 0.00 C ATOM 275 O ILE A 508 4.541 -4.469 -2.187 1.00 0.00 O ATOM 276 CB ILE A 508 6.872 -3.123 -3.749 1.00 0.00 C ATOM 277 CG1 ILE A 508 7.668 -1.909 -4.234 1.00 0.00 C ATOM 278 CG2 ILE A 508 5.730 -3.430 -4.707 1.00 0.00 C ATOM 279 CD1 ILE A 508 9.156 -2.026 -3.989 1.00 0.00 C ATOM 0 H ILE A 508 8.331 -2.580 -1.782 1.00 0.00 H new ATOM 0 HA ILE A 508 5.590 -2.077 -2.361 1.00 0.00 H new ATOM 0 HB ILE A 508 7.539 -3.985 -3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 508 7.493 -1.773 -5.301 1.00 0.00 H new ATOM 0 HG13 ILE A 508 7.294 -1.016 -3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 508 6.130 -3.602 -5.706 1.00 0.00 H new ATOM 0 HG22 ILE A 508 5.202 -4.322 -4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 508 5.040 -2.587 -4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 508 9.657 -1.131 -4.358 1.00 0.00 H new ATOM 0 HD12 ILE A 508 9.342 -2.132 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 508 9.543 -2.900 -4.513 1.00 0.00 H new ATOM 291 N ASP A 509 6.384 -4.889 -0.965 1.00 0.00 N ATOM 292 CA ASP A 509 5.857 -6.128 -0.407 1.00 0.00 C ATOM 293 C ASP A 509 4.656 -5.834 0.480 1.00 0.00 C ATOM 294 O ASP A 509 3.590 -6.426 0.319 1.00 0.00 O ATOM 295 CB ASP A 509 6.937 -6.854 0.396 1.00 0.00 C ATOM 296 CG ASP A 509 6.693 -8.348 0.475 1.00 0.00 C ATOM 297 OD1 ASP A 509 6.368 -8.953 -0.568 1.00 0.00 O ATOM 298 OD2 ASP A 509 6.826 -8.914 1.581 1.00 0.00 O ATOM 0 H ASP A 509 7.322 -4.647 -0.647 1.00 0.00 H new ATOM 0 HA ASP A 509 5.542 -6.772 -1.228 1.00 0.00 H new ATOM 0 HB2 ASP A 509 7.910 -6.671 -0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 509 6.975 -6.441 1.404 1.00 0.00 H new ATOM 303 N THR A 510 4.835 -4.900 1.407 1.00 0.00 N ATOM 304 CA THR A 510 3.765 -4.507 2.310 1.00 0.00 C ATOM 305 C THR A 510 2.698 -3.731 1.542 1.00 0.00 C ATOM 306 O THR A 510 1.504 -3.849 1.817 1.00 0.00 O ATOM 307 CB THR A 510 4.333 -3.670 3.467 1.00 0.00 C ATOM 308 OG1 THR A 510 3.854 -4.147 4.711 1.00 0.00 O ATOM 309 CG2 THR A 510 4.001 -2.193 3.389 1.00 0.00 C ATOM 0 H THR A 510 5.713 -4.401 1.551 1.00 0.00 H new ATOM 0 HA THR A 510 3.302 -5.399 2.733 1.00 0.00 H new ATOM 0 HB THR A 510 5.414 -3.778 3.380 1.00 0.00 H new ATOM 0 HG1 THR A 510 4.228 -3.603 5.436 1.00 0.00 H new ATOM 0 HG21 THR A 510 4.439 -1.676 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 510 4.406 -1.777 2.466 1.00 0.00 H new ATOM 0 HG23 THR A 510 2.919 -2.062 3.402 1.00 0.00 H new ATOM 317 N LEU A 511 3.150 -2.938 0.575 1.00 0.00 N ATOM 318 CA LEU A 511 2.255 -2.135 -0.248 1.00 0.00 C ATOM 319 C LEU A 511 1.358 -3.031 -1.099 1.00 0.00 C ATOM 320 O LEU A 511 0.172 -2.751 -1.277 1.00 0.00 O ATOM 321 CB LEU A 511 3.077 -1.192 -1.139 1.00 0.00 C ATOM 322 CG LEU A 511 2.420 -0.778 -2.459 1.00 0.00 C ATOM 323 CD1 LEU A 511 1.148 0.012 -2.202 1.00 0.00 C ATOM 324 CD2 LEU A 511 3.390 0.034 -3.304 1.00 0.00 C ATOM 0 H LEU A 511 4.138 -2.835 0.342 1.00 0.00 H new ATOM 0 HA LEU A 511 1.616 -1.539 0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 511 3.303 -0.291 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 511 4.028 -1.674 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 511 2.155 -1.682 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 511 0.698 0.296 -3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 511 0.446 -0.602 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 511 1.386 0.909 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 511 2.907 0.320 -4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 511 3.685 0.930 -2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 511 4.274 -0.566 -3.521 1.00 0.00 H new ATOM 336 N GLN A 512 1.934 -4.108 -1.619 1.00 0.00 N ATOM 337 CA GLN A 512 1.193 -5.047 -2.450 1.00 0.00 C ATOM 338 C GLN A 512 0.120 -5.761 -1.635 1.00 0.00 C ATOM 339 O GLN A 512 -1.036 -5.846 -2.051 1.00 0.00 O ATOM 340 CB GLN A 512 2.146 -6.069 -3.071 1.00 0.00 C ATOM 341 CG GLN A 512 2.791 -5.594 -4.363 1.00 0.00 C ATOM 342 CD GLN A 512 1.772 -5.161 -5.399 1.00 0.00 C ATOM 343 OE1 GLN A 512 0.853 -5.908 -5.734 1.00 0.00 O ATOM 344 NE2 GLN A 512 1.929 -3.945 -5.911 1.00 0.00 N ATOM 0 H GLN A 512 2.914 -4.353 -1.479 1.00 0.00 H new ATOM 0 HA GLN A 512 0.705 -4.486 -3.247 1.00 0.00 H new ATOM 0 HB2 GLN A 512 2.928 -6.308 -2.351 1.00 0.00 H new ATOM 0 HB3 GLN A 512 1.599 -6.992 -3.266 1.00 0.00 H new ATOM 0 HG2 GLN A 512 3.459 -4.761 -4.146 1.00 0.00 H new ATOM 0 HG3 GLN A 512 3.404 -6.396 -4.775 1.00 0.00 H new ATOM 0 HE21 GLN A 512 2.705 -3.359 -5.604 1.00 0.00 H new ATOM 0 HE22 GLN A 512 1.273 -3.598 -6.611 1.00 0.00 H new ATOM 353 N ILE A 513 0.510 -6.271 -0.472 1.00 0.00 N ATOM 354 CA ILE A 513 -0.419 -6.975 0.403 1.00 0.00 C ATOM 355 C ILE A 513 -1.470 -6.021 0.961 1.00 0.00 C ATOM 356 O ILE A 513 -2.606 -6.414 1.222 1.00 0.00 O ATOM 357 CB ILE A 513 0.315 -7.659 1.573 1.00 0.00 C ATOM 358 CG1 ILE A 513 1.460 -8.526 1.048 1.00 0.00 C ATOM 359 CG2 ILE A 513 -0.656 -8.496 2.393 1.00 0.00 C ATOM 360 CD1 ILE A 513 2.604 -8.674 2.028 1.00 0.00 C ATOM 0 H ILE A 513 1.463 -6.210 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 513 -0.907 -7.740 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 513 0.734 -6.887 2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 513 1.073 -9.515 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 513 1.839 -8.092 0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 513 -0.122 -8.972 3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 513 -1.441 -7.854 2.794 1.00 0.00 H new ATOM 0 HG23 ILE A 513 -1.102 -9.262 1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 513 3.380 -9.301 1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 513 3.017 -7.691 2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 513 2.240 -9.136 2.946 1.00 0.00 H new ATOM 372 N HIS A 514 -1.080 -4.762 1.140 1.00 0.00 N ATOM 373 CA HIS A 514 -1.987 -3.748 1.664 1.00 0.00 C ATOM 374 C HIS A 514 -3.114 -3.466 0.674 1.00 0.00 C ATOM 375 O HIS A 514 -4.293 -3.565 1.014 1.00 0.00 O ATOM 376 CB HIS A 514 -1.220 -2.458 1.968 1.00 0.00 C ATOM 377 CG HIS A 514 -2.096 -1.326 2.409 1.00 0.00 C ATOM 378 ND1 HIS A 514 -2.668 -1.237 3.659 1.00 0.00 N ATOM 379 CD2 HIS A 514 -2.498 -0.218 1.735 1.00 0.00 C ATOM 380 CE1 HIS A 514 -3.384 -0.106 3.705 1.00 0.00 C ATOM 381 NE2 HIS A 514 -3.313 0.549 2.563 1.00 0.00 N ATOM 0 H HIS A 514 -0.142 -4.421 0.930 1.00 0.00 H new ATOM 0 HA HIS A 514 -2.426 -4.126 2.587 1.00 0.00 H new ATOM 0 HB2 HIS A 514 -0.482 -2.659 2.745 1.00 0.00 H new ATOM 0 HB3 HIS A 514 -0.670 -2.154 1.077 1.00 0.00 H new ATOM 0 HD1 HIS A 514 -2.565 -1.913 4.416 1.00 0.00 H new ATOM 0 HD2 HIS A 514 -2.229 0.029 0.719 1.00 0.00 H new ATOM 0 HE1 HIS A 514 -3.946 0.226 4.565 1.00 0.00 H new ATOM 389 N VAL A 515 -2.741 -3.115 -0.553 1.00 0.00 N ATOM 390 CA VAL A 515 -3.718 -2.820 -1.594 1.00 0.00 C ATOM 391 C VAL A 515 -4.649 -4.005 -1.824 1.00 0.00 C ATOM 392 O VAL A 515 -5.816 -3.832 -2.178 1.00 0.00 O ATOM 393 CB VAL A 515 -3.031 -2.454 -2.925 1.00 0.00 C ATOM 394 CG1 VAL A 515 -4.057 -1.993 -3.948 1.00 0.00 C ATOM 395 CG2 VAL A 515 -1.969 -1.385 -2.704 1.00 0.00 C ATOM 0 H VAL A 515 -1.769 -3.028 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 515 -4.300 -1.965 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 515 -2.540 -3.346 -3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 515 -3.553 -1.739 -4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 515 -4.775 -2.793 -4.130 1.00 0.00 H new ATOM 0 HG13 VAL A 515 -4.581 -1.116 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 515 -1.496 -1.140 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 515 -2.434 -0.491 -2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 515 -1.216 -1.758 -2.009 1.00 0.00 H new ATOM 405 N MET A 516 -4.126 -5.210 -1.620 1.00 0.00 N ATOM 406 CA MET A 516 -4.910 -6.425 -1.804 1.00 0.00 C ATOM 407 C MET A 516 -6.010 -6.527 -0.752 1.00 0.00 C ATOM 408 O MET A 516 -7.081 -7.074 -1.012 1.00 0.00 O ATOM 409 CB MET A 516 -4.004 -7.656 -1.734 1.00 0.00 C ATOM 410 CG MET A 516 -4.372 -8.741 -2.733 1.00 0.00 C ATOM 411 SD MET A 516 -3.403 -8.644 -4.251 1.00 0.00 S ATOM 412 CE MET A 516 -4.276 -9.818 -5.284 1.00 0.00 C ATOM 0 H MET A 516 -3.162 -5.371 -1.327 1.00 0.00 H new ATOM 0 HA MET A 516 -5.377 -6.382 -2.788 1.00 0.00 H new ATOM 0 HB2 MET A 516 -2.973 -7.348 -1.908 1.00 0.00 H new ATOM 0 HB3 MET A 516 -4.047 -8.071 -0.727 1.00 0.00 H new ATOM 0 HG2 MET A 516 -4.224 -9.718 -2.273 1.00 0.00 H new ATOM 0 HG3 MET A 516 -5.431 -8.661 -2.977 1.00 0.00 H new ATOM 0 HE1 MET A 516 -3.795 -9.871 -6.261 1.00 0.00 H new ATOM 0 HE2 MET A 516 -4.254 -10.802 -4.815 1.00 0.00 H new ATOM 0 HE3 MET A 516 -5.310 -9.497 -5.406 1.00 0.00 H new ATOM 422 N ASP A 517 -5.736 -5.997 0.435 1.00 0.00 N ATOM 423 CA ASP A 517 -6.703 -6.028 1.527 1.00 0.00 C ATOM 424 C ASP A 517 -7.223 -4.629 1.846 1.00 0.00 C ATOM 425 O ASP A 517 -7.773 -4.393 2.922 1.00 0.00 O ATOM 426 CB ASP A 517 -6.071 -6.645 2.776 1.00 0.00 C ATOM 427 CG ASP A 517 -7.091 -6.920 3.864 1.00 0.00 C ATOM 428 OD1 ASP A 517 -7.884 -7.872 3.709 1.00 0.00 O ATOM 429 OD2 ASP A 517 -7.096 -6.183 4.874 1.00 0.00 O ATOM 0 H ASP A 517 -4.853 -5.541 0.666 1.00 0.00 H new ATOM 0 HA ASP A 517 -7.546 -6.641 1.209 1.00 0.00 H new ATOM 0 HB2 ASP A 517 -5.572 -7.576 2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 517 -5.304 -5.973 3.162 1.00 0.00 H new ATOM 434 N CYS A 518 -7.048 -3.702 0.908 1.00 0.00 N ATOM 435 CA CYS A 518 -7.504 -2.329 1.098 1.00 0.00 C ATOM 436 C CYS A 518 -8.841 -2.099 0.399 1.00 0.00 C ATOM 437 O CYS A 518 -9.208 -2.834 -0.517 1.00 0.00 O ATOM 438 CB CYS A 518 -6.463 -1.343 0.568 1.00 0.00 C ATOM 439 SG CYS A 518 -6.688 0.352 1.156 1.00 0.00 S ATOM 0 H CYS A 518 -6.595 -3.876 0.011 1.00 0.00 H new ATOM 0 HA CYS A 518 -7.638 -2.163 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 518 -5.470 -1.688 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 518 -6.496 -1.346 -0.521 1.00 0.00 H new ATOM 444 N ILE A 519 -9.563 -1.074 0.838 1.00 0.00 N ATOM 445 CA ILE A 519 -10.857 -0.746 0.254 1.00 0.00 C ATOM 446 C ILE A 519 -10.691 -0.118 -1.127 1.00 0.00 C ATOM 447 O ILE A 519 -10.085 0.944 -1.268 1.00 0.00 O ATOM 448 CB ILE A 519 -11.654 0.216 1.159 1.00 0.00 C ATOM 449 CG1 ILE A 519 -13.049 0.465 0.579 1.00 0.00 C ATOM 450 CG2 ILE A 519 -10.904 1.529 1.332 1.00 0.00 C ATOM 451 CD1 ILE A 519 -14.059 0.919 1.609 1.00 0.00 C ATOM 0 H ILE A 519 -9.274 -0.456 1.596 1.00 0.00 H new ATOM 0 HA ILE A 519 -11.411 -1.680 0.159 1.00 0.00 H new ATOM 0 HB ILE A 519 -11.767 -0.246 2.140 1.00 0.00 H new ATOM 0 HG12 ILE A 519 -12.978 1.218 -0.205 1.00 0.00 H new ATOM 0 HG13 ILE A 519 -13.407 -0.451 0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 519 -11.481 2.196 1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 519 -9.933 1.336 1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 519 -10.760 1.997 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 519 -15.024 1.076 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 519 -14.159 0.157 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 519 -13.723 1.852 2.061 1.00 0.00 H new ATOM 463 N ILE A 520 -11.233 -0.781 -2.143 1.00 0.00 N ATOM 464 CA ILE A 520 -11.148 -0.293 -3.508 1.00 0.00 C ATOM 465 C ILE A 520 -11.838 1.059 -3.656 1.00 0.00 C ATOM 466 O ILE A 520 -12.350 1.574 -2.641 1.00 0.00 O ATOM 467 CB ILE A 520 -11.782 -1.291 -4.493 1.00 0.00 C ATOM 468 CG1 ILE A 520 -13.150 -1.751 -3.982 1.00 0.00 C ATOM 469 CG2 ILE A 520 -10.863 -2.485 -4.706 1.00 0.00 C ATOM 470 CD1 ILE A 520 -14.032 -2.337 -5.062 1.00 0.00 C ATOM 471 OXT ILE A 520 -11.859 1.592 -4.785 1.00 0.00 O ATOM 0 H ILE A 520 -11.738 -1.662 -2.042 1.00 0.00 H new ATOM 0 HA ILE A 520 -10.089 -0.180 -3.741 1.00 0.00 H new ATOM 0 HB ILE A 520 -11.923 -0.790 -5.451 1.00 0.00 H new ATOM 0 HG12 ILE A 520 -13.005 -2.495 -3.199 1.00 0.00 H new ATOM 0 HG13 ILE A 520 -13.662 -0.904 -3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 520 -11.327 -3.181 -5.405 1.00 0.00 H new ATOM 0 HG22 ILE A 520 -9.911 -2.143 -5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 520 -10.692 -2.987 -3.754 1.00 0.00 H new ATOM 0 HD11 ILE A 520 -14.985 -2.641 -4.628 1.00 0.00 H new ATOM 0 HD12 ILE A 520 -14.208 -1.588 -5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 520 -13.540 -3.204 -5.503 1.00 0.00 H new TER 483 ILE A 520 HETATM 484 ZN ZN A1521 -4.859 1.592 1.733 1.00 0.00 ZN