USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 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 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Set 1.1: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 54 TYR OH : rot 130:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00909 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 101:sc= 0.733 USER MOD Single : A 44 SER OG : rot 161:sc= 0.104 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 105:sc= 0.354 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 -0.083 -0.677 -0.546 1.00 0.00 N ATOM 2 CA PRO A 18 1.294 -0.494 -0.105 1.00 0.00 C ATOM 3 C PRO A 18 1.758 0.940 -0.326 1.00 0.00 C ATOM 4 O PRO A 18 1.483 1.538 -1.366 1.00 0.00 O ATOM 5 CB PRO A 18 2.092 -1.495 -0.946 1.00 0.00 C ATOM 6 CG PRO A 18 1.310 -1.627 -2.208 1.00 0.00 C ATOM 7 CD PRO A 18 -0.133 -1.503 -1.798 1.00 0.00 C ATOM 0 HA PRO A 18 1.422 -0.668 0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.102 -1.134 -1.141 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.189 -2.454 -0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.584 -0.851 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.501 -2.586 -2.690 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.728 -1.019 -2.572 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.582 -2.479 -1.615 1.00 0.00 H new ATOM 17 N THR A 19 2.462 1.487 0.658 1.00 0.00 N ATOM 18 CA THR A 19 2.986 2.845 0.564 1.00 0.00 C ATOM 19 C THR A 19 4.433 2.912 1.034 1.00 0.00 C ATOM 20 O THR A 19 4.782 2.364 2.081 1.00 0.00 O ATOM 21 CB THR A 19 2.142 3.834 1.389 1.00 0.00 C ATOM 22 OG1 THR A 19 0.783 3.802 0.934 1.00 0.00 O ATOM 23 CG2 THR A 19 2.686 5.247 1.247 1.00 0.00 C ATOM 0 H THR A 19 2.684 1.010 1.532 1.00 0.00 H new ATOM 0 HA THR A 19 2.936 3.128 -0.487 1.00 0.00 H new ATOM 0 HB THR A 19 2.189 3.541 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.247 4.431 1.461 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.077 5.932 1.837 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.716 5.278 1.603 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.656 5.545 0.199 1.00 0.00 H new ATOM 31 N ARG A 20 5.273 3.586 0.256 1.00 0.00 N ATOM 32 CA ARG A 20 6.678 3.752 0.608 1.00 0.00 C ATOM 33 C ARG A 20 7.108 5.208 0.480 1.00 0.00 C ATOM 34 O ARG A 20 6.647 5.926 -0.407 1.00 0.00 O ATOM 35 CB ARG A 20 7.583 2.830 -0.194 1.00 0.00 C ATOM 36 CG ARG A 20 7.352 1.345 0.037 1.00 0.00 C ATOM 37 CD ARG A 20 7.733 0.870 1.391 1.00 0.00 C ATOM 38 NE ARG A 20 7.584 -0.563 1.592 1.00 0.00 N ATOM 39 CZ ARG A 20 6.447 -1.165 1.992 1.00 0.00 C ATOM 40 NH1 ARG A 20 5.371 -0.463 2.272 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.449 -2.480 2.119 1.00 0.00 N ATOM 0 H ARG A 20 5.005 4.027 -0.624 1.00 0.00 H new ATOM 0 HA ARG A 20 6.784 3.463 1.654 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.447 3.043 -1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.620 3.063 0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.298 1.123 -0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.918 0.782 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.771 1.145 1.580 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.126 1.393 2.130 1.00 0.00 H new ATOM 0 HE ARG A 20 8.397 -1.153 1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.389 0.553 2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.518 -0.935 2.573 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.296 -3.011 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.603 -2.965 2.420 1.00 0.00 H new ATOM 55 N THR A 21 7.996 5.637 1.370 1.00 0.00 N ATOM 56 CA THR A 21 8.423 7.030 1.414 1.00 0.00 C ATOM 57 C THR A 21 9.902 7.163 1.072 1.00 0.00 C ATOM 58 O THR A 21 10.750 6.501 1.671 1.00 0.00 O ATOM 59 CB THR A 21 8.170 7.656 2.798 1.00 0.00 C ATOM 60 OG1 THR A 21 6.771 7.597 3.103 1.00 0.00 O ATOM 61 CG2 THR A 21 8.629 9.106 2.821 1.00 0.00 C ATOM 0 H THR A 21 8.434 5.039 2.071 1.00 0.00 H new ATOM 0 HA THR A 21 7.830 7.563 0.670 1.00 0.00 H new ATOM 0 HB THR A 21 8.736 7.095 3.542 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.611 7.994 3.985 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.442 9.531 3.807 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.696 9.154 2.602 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.079 9.674 2.071 1.00 0.00 H new ATOM 69 N VAL A 22 10.205 8.022 0.105 1.00 0.00 N ATOM 70 CA VAL A 22 11.588 8.320 -0.250 1.00 0.00 C ATOM 71 C VAL A 22 11.864 9.817 -0.184 1.00 0.00 C ATOM 72 O VAL A 22 10.944 10.631 -0.264 1.00 0.00 O ATOM 73 CB VAL A 22 11.932 7.806 -1.660 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.777 6.295 -1.729 1.00 0.00 C ATOM 75 CG2 VAL A 22 11.052 8.479 -2.703 1.00 0.00 C ATOM 0 H VAL A 22 9.511 8.525 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 22 12.217 7.806 0.477 1.00 0.00 H new ATOM 0 HB VAL A 22 12.971 8.056 -1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 22 12.024 5.949 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.448 5.827 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 22 10.747 6.024 -1.495 1.00 0.00 H new ATOM 0 HG21 VAL A 22 11.309 8.103 -3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 22 10.005 8.259 -2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 22 11.210 9.557 -2.672 1.00 0.00 H new ATOM 85 N ALA A 23 13.135 10.174 -0.037 1.00 0.00 N ATOM 86 CA ALA A 23 13.537 11.574 0.010 1.00 0.00 C ATOM 87 C ALA A 23 14.034 12.050 -1.348 1.00 0.00 C ATOM 88 O ALA A 23 14.808 11.361 -2.014 1.00 0.00 O ATOM 89 CB ALA A 23 14.607 11.782 1.072 1.00 0.00 C ATOM 0 H ALA A 23 13.906 9.512 0.052 1.00 0.00 H new ATOM 0 HA ALA A 23 12.662 12.168 0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.897 12.832 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.214 11.493 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.478 11.170 0.836 1.00 0.00 H new ATOM 95 N ILE A 24 13.585 13.233 -1.756 1.00 0.00 N ATOM 96 CA ILE A 24 13.947 13.783 -3.057 1.00 0.00 C ATOM 97 C ILE A 24 14.651 15.126 -2.909 1.00 0.00 C ATOM 98 O ILE A 24 14.140 16.038 -2.261 1.00 0.00 O ATOM 99 CB ILE A 24 12.713 13.957 -3.960 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.975 12.625 -4.119 1.00 0.00 C ATOM 101 CG2 ILE A 24 13.120 14.508 -5.318 1.00 0.00 C ATOM 102 CD1 ILE A 24 12.782 11.560 -4.827 1.00 0.00 C ATOM 0 H ILE A 24 12.969 13.829 -1.203 1.00 0.00 H new ATOM 0 HA ILE A 24 14.627 13.069 -3.522 1.00 0.00 H new ATOM 0 HB ILE A 24 12.038 14.671 -3.489 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.692 12.257 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.052 12.796 -4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.235 14.625 -5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.603 15.477 -5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.815 13.818 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.193 10.646 -4.901 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.043 11.906 -5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.693 11.359 -4.263 1.00 0.00 H new ATOM 114 N SER A 25 15.828 15.241 -3.517 1.00 0.00 N ATOM 115 CA SER A 25 16.654 16.433 -3.366 1.00 0.00 C ATOM 116 C SER A 25 16.041 17.624 -4.090 1.00 0.00 C ATOM 117 O SER A 25 16.220 18.771 -3.681 1.00 0.00 O ATOM 118 CB SER A 25 18.055 16.165 -3.881 1.00 0.00 C ATOM 119 OG SER A 25 18.072 15.931 -5.262 1.00 0.00 O ATOM 0 H SER A 25 16.231 14.523 -4.119 1.00 0.00 H new ATOM 0 HA SER A 25 16.706 16.678 -2.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 18.695 17.017 -3.650 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.473 15.302 -3.362 1.00 0.00 H new ATOM 0 HG SER A 25 18.992 15.764 -5.554 1.00 0.00 H new ATOM 125 N ASP A 26 15.316 17.345 -5.169 1.00 0.00 N ATOM 126 CA ASP A 26 14.633 18.389 -5.923 1.00 0.00 C ATOM 127 C ASP A 26 13.386 17.847 -6.609 1.00 0.00 C ATOM 128 O ASP A 26 13.460 17.299 -7.709 1.00 0.00 O ATOM 129 CB ASP A 26 15.576 19.006 -6.959 1.00 0.00 C ATOM 130 CG ASP A 26 15.015 20.232 -7.669 1.00 0.00 C ATOM 131 OD1 ASP A 26 13.895 20.591 -7.395 1.00 0.00 O ATOM 132 OD2 ASP A 26 15.760 20.887 -8.358 1.00 0.00 O ATOM 0 H ASP A 26 15.187 16.404 -5.540 1.00 0.00 H new ATOM 0 HA ASP A 26 14.326 19.162 -5.218 1.00 0.00 H new ATOM 0 HB2 ASP A 26 16.508 19.282 -6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.822 18.250 -7.705 1.00 0.00 H new ATOM 137 N ALA A 27 12.241 18.002 -5.954 1.00 0.00 N ATOM 138 CA ALA A 27 10.993 17.429 -6.443 1.00 0.00 C ATOM 139 C ALA A 27 10.512 18.149 -7.697 1.00 0.00 C ATOM 140 O ALA A 27 9.644 17.653 -8.415 1.00 0.00 O ATOM 141 CB ALA A 27 9.927 17.476 -5.359 1.00 0.00 C ATOM 0 H ALA A 27 12.151 18.521 -5.081 1.00 0.00 H new ATOM 0 HA ALA A 27 11.179 16.387 -6.705 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.001 17.045 -5.740 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.263 16.906 -4.493 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.751 18.511 -5.066 1.00 0.00 H new ATOM 147 N ALA A 28 11.081 19.321 -7.956 1.00 0.00 N ATOM 148 CA ALA A 28 10.757 20.083 -9.156 1.00 0.00 C ATOM 149 C ALA A 28 11.195 19.342 -10.414 1.00 0.00 C ATOM 150 O ALA A 28 10.696 19.607 -11.507 1.00 0.00 O ATOM 151 CB ALA A 28 11.399 21.461 -9.098 1.00 0.00 C ATOM 0 H ALA A 28 11.771 19.765 -7.349 1.00 0.00 H new ATOM 0 HA ALA A 28 9.674 20.203 -9.198 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.148 22.018 -10.001 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.028 21.999 -8.225 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.481 21.355 -9.026 1.00 0.00 H new ATOM 157 N GLN A 29 12.131 18.412 -10.250 1.00 0.00 N ATOM 158 CA GLN A 29 12.639 17.633 -11.373 1.00 0.00 C ATOM 159 C GLN A 29 11.756 16.423 -11.650 1.00 0.00 C ATOM 160 O GLN A 29 11.969 15.696 -12.620 1.00 0.00 O ATOM 161 CB GLN A 29 14.074 17.173 -11.099 1.00 0.00 C ATOM 162 CG GLN A 29 15.074 18.307 -10.952 1.00 0.00 C ATOM 163 CD GLN A 29 16.475 17.809 -10.656 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.737 16.602 -10.673 1.00 0.00 O ATOM 165 NE2 GLN A 29 17.386 18.734 -10.378 1.00 0.00 N ATOM 0 H GLN A 29 12.553 18.180 -9.351 1.00 0.00 H new ATOM 0 HA GLN A 29 12.629 18.276 -12.253 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.084 16.574 -10.188 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.396 16.522 -11.912 1.00 0.00 H new ATOM 0 HG2 GLN A 29 15.087 18.897 -11.869 1.00 0.00 H new ATOM 0 HG3 GLN A 29 14.751 18.971 -10.150 1.00 0.00 H new ATOM 0 HE21 GLN A 29 17.127 19.720 -10.375 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.345 18.458 -10.168 1.00 0.00 H new ATOM 174 N LEU A 30 10.763 16.213 -10.791 1.00 0.00 N ATOM 175 CA LEU A 30 9.829 15.106 -10.957 1.00 0.00 C ATOM 176 C LEU A 30 8.679 15.489 -11.880 1.00 0.00 C ATOM 177 O LEU A 30 8.356 16.668 -12.029 1.00 0.00 O ATOM 178 CB LEU A 30 9.292 14.658 -9.592 1.00 0.00 C ATOM 179 CG LEU A 30 10.352 14.139 -8.612 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.710 13.824 -7.267 1.00 0.00 C ATOM 181 CD2 LEU A 30 11.021 12.903 -9.193 1.00 0.00 C ATOM 0 H LEU A 30 10.585 16.796 -9.973 1.00 0.00 H new ATOM 0 HA LEU A 30 10.365 14.276 -11.417 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.773 15.498 -9.130 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.551 13.874 -9.750 1.00 0.00 H new ATOM 0 HG LEU A 30 11.110 14.907 -8.457 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.470 13.456 -6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.258 14.728 -6.859 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.942 13.062 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.774 12.535 -8.496 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.272 12.129 -9.360 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.497 13.158 -10.140 1.00 0.00 H new ATOM 193 N PRO A 31 8.063 14.486 -12.497 1.00 0.00 N ATOM 194 CA PRO A 31 6.901 14.710 -13.347 1.00 0.00 C ATOM 195 C PRO A 31 5.845 15.542 -12.630 1.00 0.00 C ATOM 196 O PRO A 31 5.663 15.421 -11.418 1.00 0.00 O ATOM 197 CB PRO A 31 6.399 13.299 -13.672 1.00 0.00 C ATOM 198 CG PRO A 31 7.612 12.440 -13.566 1.00 0.00 C ATOM 199 CD PRO A 31 8.428 13.036 -12.451 1.00 0.00 C ATOM 0 HA PRO A 31 7.140 15.275 -14.248 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.625 12.982 -12.973 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.965 13.252 -14.671 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.344 11.406 -13.347 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.171 12.433 -14.502 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.181 12.589 -11.488 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.496 12.884 -12.608 1.00 0.00 H new ATOM 207 N HIS A 32 5.151 16.387 -13.385 1.00 0.00 N ATOM 208 CA HIS A 32 4.270 17.390 -12.800 1.00 0.00 C ATOM 209 C HIS A 32 2.839 16.875 -12.701 1.00 0.00 C ATOM 210 O HIS A 32 1.945 17.584 -12.238 1.00 0.00 O ATOM 211 CB HIS A 32 4.305 18.684 -13.619 1.00 0.00 C ATOM 212 CG HIS A 32 5.643 19.356 -13.625 1.00 0.00 C ATOM 213 ND1 HIS A 32 6.257 19.800 -12.472 1.00 0.00 N ATOM 214 CD2 HIS A 32 6.484 19.661 -14.640 1.00 0.00 C ATOM 215 CE1 HIS A 32 7.420 20.348 -12.780 1.00 0.00 C ATOM 216 NE2 HIS A 32 7.580 20.278 -14.088 1.00 0.00 N ATOM 0 H HIS A 32 5.182 16.397 -14.404 1.00 0.00 H new ATOM 0 HA HIS A 32 4.630 17.600 -11.793 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.015 18.462 -14.646 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.563 19.376 -13.221 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.324 19.457 -15.688 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.120 20.780 -12.080 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.387 20.626 -14.606 1.00 0.00 H new ATOM 224 N ASP A 33 2.629 15.639 -13.139 1.00 0.00 N ATOM 225 CA ASP A 33 1.347 14.969 -12.957 1.00 0.00 C ATOM 226 C ASP A 33 1.263 14.306 -11.588 1.00 0.00 C ATOM 227 O ASP A 33 0.291 13.615 -11.281 1.00 0.00 O ATOM 228 CB ASP A 33 1.122 13.931 -14.058 1.00 0.00 C ATOM 229 CG ASP A 33 2.128 12.787 -14.060 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.030 12.814 -13.257 1.00 0.00 O ATOM 231 OD2 ASP A 33 1.899 11.824 -14.753 1.00 0.00 O ATOM 0 H ASP A 33 3.331 15.080 -13.623 1.00 0.00 H new ATOM 0 HA ASP A 33 0.564 15.725 -13.020 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.120 13.517 -13.951 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.158 14.432 -15.025 1.00 0.00 H new ATOM 236 N TYR A 34 2.286 14.519 -10.768 1.00 0.00 N ATOM 237 CA TYR A 34 2.249 14.104 -9.371 1.00 0.00 C ATOM 238 C TYR A 34 1.291 14.973 -8.565 1.00 0.00 C ATOM 239 O TYR A 34 0.933 16.073 -8.985 1.00 0.00 O ATOM 240 CB TYR A 34 3.650 14.159 -8.758 1.00 0.00 C ATOM 241 CG TYR A 34 4.594 13.103 -9.288 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.240 12.309 -10.370 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.838 12.905 -8.707 1.00 0.00 C ATOM 244 CE1 TYR A 34 5.098 11.344 -10.859 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.704 11.941 -9.188 1.00 0.00 C ATOM 246 CZ TYR A 34 6.329 11.162 -10.264 1.00 0.00 C ATOM 247 OH TYR A 34 7.190 10.202 -10.747 1.00 0.00 O ATOM 0 H TYR A 34 3.153 14.978 -11.048 1.00 0.00 H new ATOM 0 HA TYR A 34 1.889 13.076 -9.338 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.079 15.143 -8.946 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.567 14.048 -7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.277 12.448 -10.838 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.135 13.514 -7.866 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.807 10.735 -11.702 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.669 11.798 -8.724 1.00 0.00 H new ATOM 0 HH TYR A 34 8.014 10.205 -10.216 1.00 0.00 H new ATOM 257 N CYS A 35 0.881 14.471 -7.405 1.00 0.00 N ATOM 258 CA CYS A 35 -0.091 15.167 -6.571 1.00 0.00 C ATOM 259 C CYS A 35 0.527 15.603 -5.249 1.00 0.00 C ATOM 260 O CYS A 35 1.392 14.918 -4.702 1.00 0.00 O ATOM 261 CB CYS A 35 -1.162 14.100 -6.339 1.00 0.00 C ATOM 262 SG CYS A 35 -1.994 13.534 -7.842 1.00 0.00 S ATOM 0 H CYS A 35 1.207 13.584 -7.021 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.473 16.079 -7.030 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.702 13.242 -5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.910 14.497 -5.652 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.878 12.632 -7.535 1.00 0.00 H new ATOM 268 N THR A 36 0.079 16.745 -4.740 1.00 0.00 N ATOM 269 CA THR A 36 0.618 17.296 -3.502 1.00 0.00 C ATOM 270 C THR A 36 -0.458 17.392 -2.427 1.00 0.00 C ATOM 271 O THR A 36 -1.577 17.832 -2.693 1.00 0.00 O ATOM 272 CB THR A 36 1.232 18.690 -3.724 1.00 0.00 C ATOM 273 OG1 THR A 36 2.283 18.604 -4.695 1.00 0.00 O ATOM 274 CG2 THR A 36 1.794 19.239 -2.422 1.00 0.00 C ATOM 0 H THR A 36 -0.657 17.308 -5.166 1.00 0.00 H new ATOM 0 HA THR A 36 1.400 16.613 -3.169 1.00 0.00 H new ATOM 0 HB THR A 36 0.451 19.361 -4.082 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.671 19.493 -4.836 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.224 20.225 -2.598 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.995 19.318 -1.685 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.567 18.568 -2.048 1.00 0.00 H new HETATM 282 N TPO A 37 -0.114 16.976 -1.214 1.00 0.00 N HETATM 283 CA TPO A 37 -1.048 17.019 -0.095 1.00 0.00 C HETATM 284 CB TPO A 37 -0.674 15.995 0.992 1.00 0.00 C HETATM 285 CG2 TPO A 37 -0.469 14.617 0.380 1.00 0.00 C HETATM 286 OG1 TPO A 37 0.531 16.407 1.648 1.00 0.00 O HETATM 287 P TPO A 37 0.876 15.887 3.136 1.00 0.00 P HETATM 288 O1P TPO A 37 2.234 16.515 3.541 1.00 0.00 O HETATM 289 O2P TPO A 37 0.959 14.339 3.074 1.00 0.00 O HETATM 290 O3P TPO A 37 -0.271 16.359 4.066 1.00 0.00 O HETATM 291 C TPO A 37 -1.098 18.409 0.527 1.00 0.00 C HETATM 292 O TPO A 37 -0.209 19.231 0.306 1.00 0.00 O HETATM 0 HG23 TPO A 37 -1.389 14.295 -0.107 1.00 0.00 H new HETATM 0 HG22 TPO A 37 0.335 14.661 -0.355 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -0.205 13.907 1.163 1.00 0.00 H new HETATM 0 HB TPO A 37 -1.488 15.943 1.715 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.030 16.768 -0.496 1.00 0.00 H new HETATM 0 H TPO A 37 0.666 16.319 -1.202 1.00 0.00 H new ATOM 299 N PRO A 38 -2.143 18.666 1.306 1.00 0.00 N ATOM 300 CA PRO A 38 -2.331 19.969 1.931 1.00 0.00 C ATOM 301 C PRO A 38 -1.110 20.368 2.750 1.00 0.00 C ATOM 302 O PRO A 38 -0.798 21.552 2.880 1.00 0.00 O ATOM 303 CB PRO A 38 -3.576 19.790 2.804 1.00 0.00 C ATOM 304 CG PRO A 38 -4.352 18.711 2.127 1.00 0.00 C ATOM 305 CD PRO A 38 -3.320 17.765 1.575 1.00 0.00 C ATOM 0 HA PRO A 38 -2.457 20.771 1.204 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.310 19.509 3.823 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.152 20.713 2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.015 18.204 2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.979 19.117 1.333 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.071 16.978 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.668 17.274 0.666 1.00 0.00 H new ATOM 313 N GLY A 39 -0.422 19.374 3.300 1.00 0.00 N ATOM 314 CA GLY A 39 0.771 19.619 4.101 1.00 0.00 C ATOM 315 C GLY A 39 1.912 20.147 3.242 1.00 0.00 C ATOM 316 O GLY A 39 2.776 20.882 3.722 1.00 0.00 O ATOM 0 H GLY A 39 -0.671 18.389 3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.542 20.337 4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.079 18.696 4.592 1.00 0.00 H new ATOM 320 N GLY A 40 1.913 19.767 1.969 1.00 0.00 N ATOM 321 CA GLY A 40 2.901 20.266 1.020 1.00 0.00 C ATOM 322 C GLY A 40 3.932 19.195 0.686 1.00 0.00 C ATOM 323 O GLY A 40 5.116 19.489 0.524 1.00 0.00 O ATOM 0 H GLY A 40 1.239 19.114 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.401 20.591 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.402 21.139 1.438 1.00 0.00 H new ATOM 327 N THR A 41 3.475 17.951 0.586 1.00 0.00 N ATOM 328 CA THR A 41 4.346 16.843 0.216 1.00 0.00 C ATOM 329 C THR A 41 3.900 16.203 -1.092 1.00 0.00 C ATOM 330 O THR A 41 2.734 15.838 -1.249 1.00 0.00 O ATOM 331 CB THR A 41 4.386 15.765 1.315 1.00 0.00 C ATOM 332 OG1 THR A 41 4.873 16.340 2.535 1.00 0.00 O ATOM 333 CG2 THR A 41 5.294 14.616 0.904 1.00 0.00 C ATOM 0 H THR A 41 2.505 17.685 0.756 1.00 0.00 H new ATOM 0 HA THR A 41 5.346 17.259 0.090 1.00 0.00 H new ATOM 0 HB THR A 41 3.376 15.382 1.463 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.119 16.526 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.309 13.864 1.693 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.920 14.168 -0.017 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.304 14.991 0.740 1.00 0.00 H new ATOM 341 N LEU A 42 4.833 16.068 -2.028 1.00 0.00 N ATOM 342 CA LEU A 42 4.545 15.440 -3.313 1.00 0.00 C ATOM 343 C LEU A 42 4.434 13.928 -3.174 1.00 0.00 C ATOM 344 O LEU A 42 5.158 13.312 -2.391 1.00 0.00 O ATOM 345 CB LEU A 42 5.628 15.804 -4.335 1.00 0.00 C ATOM 346 CG LEU A 42 5.237 15.596 -5.803 1.00 0.00 C ATOM 347 CD1 LEU A 42 4.051 16.482 -6.159 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.429 15.906 -6.696 1.00 0.00 C ATOM 0 H LEU A 42 5.796 16.385 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 42 3.585 15.816 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.902 16.849 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.518 15.210 -4.125 1.00 0.00 H new ATOM 0 HG LEU A 42 4.944 14.557 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.781 16.327 -7.204 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.203 16.227 -5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.319 17.527 -6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.150 15.758 -7.739 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.737 16.941 -6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.255 15.242 -6.443 1.00 0.00 H new ATOM 360 N PHE A 43 3.523 13.334 -3.936 1.00 0.00 N ATOM 361 CA PHE A 43 3.401 11.882 -3.996 1.00 0.00 C ATOM 362 C PHE A 43 2.850 11.430 -5.342 1.00 0.00 C ATOM 363 O PHE A 43 2.315 12.233 -6.106 1.00 0.00 O ATOM 364 CB PHE A 43 2.506 11.374 -2.863 1.00 0.00 C ATOM 365 CG PHE A 43 1.059 11.741 -3.023 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.586 12.967 -2.582 1.00 0.00 C ATOM 367 CD2 PHE A 43 0.167 10.860 -3.619 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.746 13.306 -2.727 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.165 11.198 -3.766 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.621 12.419 -3.320 1.00 0.00 C ATOM 0 H PHE A 43 2.857 13.837 -4.522 1.00 0.00 H new ATOM 0 HA PHE A 43 4.398 11.458 -3.878 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.592 10.289 -2.804 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.870 11.775 -1.917 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.267 13.666 -2.119 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.517 9.901 -3.971 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.101 14.264 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.849 10.504 -4.231 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.662 12.682 -3.434 1.00 0.00 H new ATOM 380 N SER A 44 2.984 10.139 -5.626 1.00 0.00 N ATOM 381 CA SER A 44 2.433 9.563 -6.847 1.00 0.00 C ATOM 382 C SER A 44 2.155 8.075 -6.677 1.00 0.00 C ATOM 383 O SER A 44 2.939 7.353 -6.060 1.00 0.00 O ATOM 384 CB SER A 44 3.381 9.794 -8.008 1.00 0.00 C ATOM 385 OG SER A 44 2.886 9.259 -9.205 1.00 0.00 O ATOM 0 H SER A 44 3.470 9.471 -5.027 1.00 0.00 H new ATOM 0 HA SER A 44 1.486 10.059 -7.059 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.549 10.864 -8.131 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.347 9.343 -7.782 1.00 0.00 H new ATOM 0 HG SER A 44 3.345 9.676 -9.964 1.00 0.00 H new ATOM 391 N THR A 45 1.033 7.621 -7.227 1.00 0.00 N ATOM 392 CA THR A 45 0.661 6.213 -7.156 1.00 0.00 C ATOM 393 C THR A 45 0.744 5.552 -8.526 1.00 0.00 C ATOM 394 O THR A 45 0.184 6.051 -9.501 1.00 0.00 O ATOM 395 CB THR A 45 -0.763 6.032 -6.596 1.00 0.00 C ATOM 396 OG1 THR A 45 -0.832 6.584 -5.275 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.134 4.559 -6.547 1.00 0.00 C ATOM 0 H THR A 45 0.366 8.208 -7.727 1.00 0.00 H new ATOM 0 HA THR A 45 1.371 5.735 -6.481 1.00 0.00 H new ATOM 0 HB THR A 45 -1.464 6.550 -7.251 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.738 6.470 -4.920 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.143 4.451 -6.149 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.094 4.140 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.432 4.028 -5.904 1.00 0.00 H new HETATM 405 N TPO A 46 1.446 4.426 -8.592 1.00 0.00 N HETATM 406 CA TPO A 46 1.664 3.731 -9.855 1.00 0.00 C HETATM 407 CB TPO A 46 2.965 2.910 -9.831 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.131 3.770 -9.368 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.815 1.795 -8.942 1.00 0.00 O HETATM 410 P TPO A 46 3.738 0.484 -9.108 1.00 0.00 P HETATM 411 O1P TPO A 46 3.321 -0.517 -7.999 1.00 0.00 O HETATM 412 O2P TPO A 46 5.214 0.933 -8.946 1.00 0.00 O HETATM 413 O3P TPO A 46 3.470 -0.091 -10.524 1.00 0.00 O HETATM 414 C TPO A 46 0.498 2.806 -10.182 1.00 0.00 C HETATM 415 O TPO A 46 -0.316 2.487 -9.316 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.256 4.611 -10.050 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.931 4.144 -8.364 1.00 0.00 H new HETATM 0 HG21 TPO A 46 5.042 3.172 -9.357 1.00 0.00 H new HETATM 0 HB TPO A 46 3.169 2.553 -10.840 1.00 0.00 H new HETATM 0 HA TPO A 46 1.744 4.498 -10.626 1.00 0.00 H new HETATM 0 H TPO A 46 2.121 4.329 -7.833 1.00 0.00 H new ATOM 422 N PRO A 47 0.424 2.380 -11.439 1.00 0.00 N ATOM 423 CA PRO A 47 -0.682 1.549 -11.901 1.00 0.00 C ATOM 424 C PRO A 47 -0.804 0.279 -11.068 1.00 0.00 C ATOM 425 O PRO A 47 -1.893 -0.274 -10.918 1.00 0.00 O ATOM 426 CB PRO A 47 -0.338 1.248 -13.364 1.00 0.00 C ATOM 427 CG PRO A 47 0.500 2.404 -13.794 1.00 0.00 C ATOM 428 CD PRO A 47 1.316 2.776 -12.583 1.00 0.00 C ATOM 0 HA PRO A 47 -1.649 2.042 -11.803 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.204 0.307 -13.459 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.237 1.161 -13.974 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.142 2.134 -14.633 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.120 3.238 -14.122 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.266 2.242 -12.557 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.548 3.841 -12.564 1.00 0.00 H new ATOM 436 N GLY A 48 0.321 -0.178 -10.529 1.00 0.00 N ATOM 437 CA GLY A 48 0.344 -1.388 -9.716 1.00 0.00 C ATOM 438 C GLY A 48 -0.458 -1.205 -8.433 1.00 0.00 C ATOM 439 O GLY A 48 -0.963 -2.171 -7.862 1.00 0.00 O ATOM 0 H GLY A 48 1.230 0.272 -10.641 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.065 -2.221 -10.288 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.374 -1.645 -9.470 1.00 0.00 H new ATOM 443 N GLY A 49 -0.572 0.041 -7.986 1.00 0.00 N ATOM 444 CA GLY A 49 -1.368 0.362 -6.807 1.00 0.00 C ATOM 445 C GLY A 49 -0.480 0.735 -5.627 1.00 0.00 C ATOM 446 O GLY A 49 -0.950 0.839 -4.494 1.00 0.00 O ATOM 0 H GLY A 49 -0.123 0.846 -8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.042 1.188 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.990 -0.493 -6.541 1.00 0.00 H new ATOM 450 N THR A 50 0.804 0.934 -5.899 1.00 0.00 N ATOM 451 CA THR A 50 1.759 1.310 -4.863 1.00 0.00 C ATOM 452 C THR A 50 1.943 2.820 -4.806 1.00 0.00 C ATOM 453 O THR A 50 2.247 3.457 -5.814 1.00 0.00 O ATOM 454 CB THR A 50 3.129 0.644 -5.087 1.00 0.00 C ATOM 455 OG1 THR A 50 2.974 -0.781 -5.104 1.00 0.00 O ATOM 456 CG2 THR A 50 4.098 1.031 -3.981 1.00 0.00 C ATOM 0 H THR A 50 1.209 0.841 -6.831 1.00 0.00 H new ATOM 0 HA THR A 50 1.347 0.961 -3.916 1.00 0.00 H new ATOM 0 HB THR A 50 3.529 0.985 -6.042 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.038 -1.106 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.061 0.551 -4.156 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.228 2.113 -3.974 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.701 0.707 -3.019 1.00 0.00 H new ATOM 464 N ARG A 51 1.756 3.390 -3.620 1.00 0.00 N ATOM 465 CA ARG A 51 1.931 4.824 -3.422 1.00 0.00 C ATOM 466 C ARG A 51 3.368 5.155 -3.039 1.00 0.00 C ATOM 467 O ARG A 51 3.934 4.549 -2.130 1.00 0.00 O ATOM 468 CB ARG A 51 0.941 5.389 -2.415 1.00 0.00 C ATOM 469 CG ARG A 51 1.106 6.872 -2.121 1.00 0.00 C ATOM 470 CD ARG A 51 0.128 7.414 -1.142 1.00 0.00 C ATOM 471 NE ARG A 51 0.338 8.809 -0.790 1.00 0.00 N ATOM 472 CZ ARG A 51 -0.363 9.476 0.147 1.00 0.00 C ATOM 473 NH1 ARG A 51 -1.342 8.893 0.803 1.00 0.00 N ATOM 474 NH2 ARG A 51 -0.056 10.741 0.375 1.00 0.00 N ATOM 0 H ARG A 51 1.483 2.880 -2.780 1.00 0.00 H new ATOM 0 HA ARG A 51 1.720 5.308 -4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.070 5.217 -2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.038 4.835 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.114 7.046 -1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 51 1.014 7.428 -3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.876 7.303 -1.551 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.171 6.813 -0.234 1.00 0.00 H new ATOM 0 HE ARG A 51 1.068 9.319 -1.288 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.581 7.921 0.605 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.863 9.413 1.510 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.694 11.187 -0.153 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -0.570 11.272 1.079 1.00 0.00 H new ATOM 488 N ILE A 52 3.954 6.123 -3.737 1.00 0.00 N ATOM 489 CA ILE A 52 5.296 6.592 -3.419 1.00 0.00 C ATOM 490 C ILE A 52 5.275 8.042 -2.952 1.00 0.00 C ATOM 491 O ILE A 52 4.850 8.935 -3.686 1.00 0.00 O ATOM 492 CB ILE A 52 6.241 6.465 -4.627 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.318 5.009 -5.094 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.626 6.988 -4.276 1.00 0.00 C ATOM 495 CD1 ILE A 52 7.047 4.826 -6.405 1.00 0.00 C ATOM 0 H ILE A 52 3.519 6.598 -4.528 1.00 0.00 H new ATOM 0 HA ILE A 52 5.667 5.959 -2.613 1.00 0.00 H new ATOM 0 HB ILE A 52 5.843 7.068 -5.443 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.816 4.417 -4.326 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.306 4.615 -5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.282 6.891 -5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.557 8.037 -3.989 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.033 6.411 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 52 7.060 3.769 -6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.537 5.389 -7.187 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.070 5.188 -6.306 1.00 0.00 H new ATOM 507 N ILE A 53 5.737 8.271 -1.728 1.00 0.00 N ATOM 508 CA ILE A 53 5.778 9.615 -1.163 1.00 0.00 C ATOM 509 C ILE A 53 7.144 10.257 -1.370 1.00 0.00 C ATOM 510 O ILE A 53 8.178 9.614 -1.189 1.00 0.00 O ATOM 511 CB ILE A 53 5.448 9.606 0.340 1.00 0.00 C ATOM 512 CG1 ILE A 53 4.019 9.107 0.570 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.630 10.996 0.933 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.697 8.822 2.019 1.00 0.00 C ATOM 0 H ILE A 53 6.089 7.542 -1.107 1.00 0.00 H new ATOM 0 HA ILE A 53 5.022 10.200 -1.687 1.00 0.00 H new ATOM 0 HB ILE A 53 6.136 8.925 0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.319 9.852 0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.863 8.199 -0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.392 10.972 1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.663 11.316 0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.965 11.697 0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.668 8.473 2.101 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.372 8.054 2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.819 9.733 2.605 1.00 0.00 H new ATOM 526 N TYR A 54 7.142 11.531 -1.750 1.00 0.00 N ATOM 527 CA TYR A 54 8.375 12.231 -2.092 1.00 0.00 C ATOM 528 C TYR A 54 8.658 13.359 -1.109 1.00 0.00 C ATOM 529 O TYR A 54 8.152 14.471 -1.264 1.00 0.00 O ATOM 530 CB TYR A 54 8.301 12.782 -3.517 1.00 0.00 C ATOM 531 CG TYR A 54 7.993 11.735 -4.564 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.950 10.803 -4.940 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.749 11.681 -5.176 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.676 9.845 -5.896 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.463 10.726 -6.132 1.00 0.00 C ATOM 536 CZ TYR A 54 7.431 9.809 -6.490 1.00 0.00 C ATOM 537 OH TYR A 54 7.152 8.856 -7.444 1.00 0.00 O ATOM 0 H TYR A 54 6.299 12.100 -1.829 1.00 0.00 H new ATOM 0 HA TYR A 54 9.193 11.513 -2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.536 13.557 -3.557 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.251 13.258 -3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.925 10.827 -4.477 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.991 12.399 -4.900 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.432 9.127 -6.177 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.488 10.697 -6.596 1.00 0.00 H new ATOM 0 HH TYR A 54 6.309 8.409 -7.223 1.00 0.00 H new ATOM 547 N ASP A 55 9.468 13.068 -0.098 1.00 0.00 N ATOM 548 CA ASP A 55 9.800 14.051 0.927 1.00 0.00 C ATOM 549 C ASP A 55 10.865 15.021 0.434 1.00 0.00 C ATOM 550 O ASP A 55 12.020 14.644 0.240 1.00 0.00 O ATOM 551 CB ASP A 55 10.273 13.355 2.206 1.00 0.00 C ATOM 552 CG ASP A 55 10.573 14.299 3.362 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.520 15.489 3.160 1.00 0.00 O ATOM 554 OD2 ASP A 55 10.698 13.830 4.468 1.00 0.00 O ATOM 0 H ASP A 55 9.908 12.157 0.034 1.00 0.00 H new ATOM 0 HA ASP A 55 8.897 14.620 1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.509 12.644 2.522 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.171 12.779 1.981 1.00 0.00 H new ATOM 559 N ARG A 56 10.469 16.275 0.234 1.00 0.00 N ATOM 560 CA ARG A 56 11.390 17.302 -0.235 1.00 0.00 C ATOM 561 C ARG A 56 12.533 17.510 0.749 1.00 0.00 C ATOM 562 O ARG A 56 12.308 17.773 1.931 1.00 0.00 O ATOM 563 CB ARG A 56 10.679 18.612 -0.547 1.00 0.00 C ATOM 564 CG ARG A 56 9.804 18.584 -1.790 1.00 0.00 C ATOM 565 CD ARG A 56 9.215 19.898 -2.154 1.00 0.00 C ATOM 566 NE ARG A 56 8.086 20.300 -1.332 1.00 0.00 N ATOM 567 CZ ARG A 56 7.583 21.550 -1.282 1.00 0.00 C ATOM 568 NH1 ARG A 56 8.127 22.527 -1.971 1.00 0.00 N ATOM 569 NH2 ARG A 56 6.540 21.771 -0.500 1.00 0.00 N ATOM 0 H ARG A 56 9.516 16.603 0.390 1.00 0.00 H new ATOM 0 HA ARG A 56 11.817 16.944 -1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.062 18.886 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.427 19.396 -0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.397 18.220 -2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.997 17.868 -1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.990 20.661 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.896 19.863 -3.196 1.00 0.00 H new ATOM 0 HE ARG A 56 7.643 19.587 -0.753 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.943 22.346 -2.556 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.733 23.467 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.139 21.007 0.044 1.00 0.00 H new ATOM 0 HH22 ARG A 56 6.136 22.706 -0.440 1.00 0.00 H new ATOM 583 N LYS A 57 13.761 17.389 0.257 1.00 0.00 N ATOM 584 CA LYS A 57 14.942 17.656 1.070 1.00 0.00 C ATOM 585 C LYS A 57 14.887 19.050 1.681 1.00 0.00 C ATOM 586 O LYS A 57 15.244 19.243 2.844 1.00 0.00 O ATOM 587 CB LYS A 57 16.214 17.498 0.235 1.00 0.00 C ATOM 588 CG LYS A 57 17.506 17.748 1.001 1.00 0.00 C ATOM 589 CD LYS A 57 18.725 17.529 0.119 1.00 0.00 C ATOM 590 CE LYS A 57 20.014 17.820 0.873 1.00 0.00 C ATOM 591 NZ LYS A 57 21.216 17.605 0.021 1.00 0.00 N ATOM 0 H LYS A 57 13.965 17.107 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 57 14.959 16.929 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.240 16.489 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.168 18.186 -0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.511 18.768 1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 57 17.554 17.083 1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.736 16.500 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.662 18.172 -0.759 1.00 0.00 H new ATOM 0 HE2 LYS A 57 20.001 18.850 1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 57 20.073 17.179 1.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 22.073 17.814 0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.242 16.616 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 21.173 18.235 -0.805 1.00 0.00 H new ATOM 605 N PHE A 58 14.439 20.020 0.891 1.00 0.00 N ATOM 606 CA PHE A 58 14.323 21.396 1.358 1.00 0.00 C ATOM 607 C PHE A 58 13.206 22.132 0.629 1.00 0.00 C ATOM 608 O PHE A 58 12.720 21.675 -0.405 1.00 0.00 O ATOM 609 CB PHE A 58 15.649 22.137 1.176 1.00 0.00 C ATOM 610 CG PHE A 58 16.087 22.249 -0.257 1.00 0.00 C ATOM 611 CD1 PHE A 58 16.822 21.236 -0.855 1.00 0.00 C ATOM 612 CD2 PHE A 58 15.765 23.369 -1.010 1.00 0.00 C ATOM 613 CE1 PHE A 58 17.227 21.339 -2.170 1.00 0.00 C ATOM 614 CE2 PHE A 58 16.168 23.473 -2.328 1.00 0.00 C ATOM 615 CZ PHE A 58 16.900 22.459 -2.909 1.00 0.00 C ATOM 0 H PHE A 58 14.150 19.878 -0.077 1.00 0.00 H new ATOM 0 HA PHE A 58 14.077 21.369 2.419 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.556 23.138 1.598 1.00 0.00 H new ATOM 0 HB3 PHE A 58 16.424 21.622 1.744 1.00 0.00 H new ATOM 0 HD1 PHE A 58 17.080 20.356 -0.285 1.00 0.00 H new ATOM 0 HD2 PHE A 58 15.193 24.168 -0.561 1.00 0.00 H new ATOM 0 HE1 PHE A 58 17.800 20.543 -2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 58 15.909 24.349 -2.904 1.00 0.00 H new ATOM 0 HZ PHE A 58 17.216 22.540 -3.938 1.00 0.00 H new ATOM 625 N LEU A 59 12.804 23.275 1.174 1.00 0.00 N ATOM 626 CA LEU A 59 11.724 24.063 0.592 1.00 0.00 C ATOM 627 C LEU A 59 12.107 24.591 -0.785 1.00 0.00 C ATOM 628 O LEU A 59 13.081 25.329 -0.928 1.00 0.00 O ATOM 629 CB LEU A 59 11.352 25.224 1.524 1.00 0.00 C ATOM 630 CG LEU A 59 10.197 26.107 1.037 1.00 0.00 C ATOM 631 CD1 LEU A 59 8.914 25.290 0.952 1.00 0.00 C ATOM 632 CD2 LEU A 59 10.024 27.285 1.984 1.00 0.00 C ATOM 0 H LEU A 59 13.210 23.677 2.019 1.00 0.00 H new ATOM 0 HA LEU A 59 10.857 23.413 0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.090 24.816 2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 59 12.232 25.851 1.667 1.00 0.00 H new ATOM 0 HG LEU A 59 10.425 26.487 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.100 25.926 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.053 24.466 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.670 24.893 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.203 27.913 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 59 9.802 26.917 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 59 10.943 27.871 2.008 1.00 0.00 H new ATOM 644 N LEU A 60 11.335 24.207 -1.795 1.00 0.00 N ATOM 645 CA LEU A 60 11.577 24.662 -3.159 1.00 0.00 C ATOM 646 C LEU A 60 10.945 26.026 -3.406 1.00 0.00 C ATOM 647 O LEU A 60 11.382 26.775 -4.280 1.00 0.00 O ATOM 648 CB LEU A 60 11.038 23.635 -4.164 1.00 0.00 C ATOM 649 CG LEU A 60 11.682 22.246 -4.086 1.00 0.00 C ATOM 650 CD1 LEU A 60 10.997 21.297 -5.060 1.00 0.00 C ATOM 651 CD2 LEU A 60 13.168 22.356 -4.396 1.00 0.00 C ATOM 0 H LEU A 60 10.536 23.581 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 60 12.654 24.761 -3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.964 23.529 -4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 60 11.179 24.027 -5.171 1.00 0.00 H new ATOM 0 HG LEU A 60 11.562 21.846 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.462 20.313 -4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.940 21.216 -4.806 1.00 0.00 H new ATOM 0 HD13 LEU A 60 11.098 21.682 -6.075 1.00 0.00 H new ATOM 0 HD21 LEU A 60 13.625 21.368 -4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 60 13.301 22.762 -5.399 1.00 0.00 H new ATOM 0 HD23 LEU A 60 13.643 23.017 -3.671 1.00 0.00 H new ATOM 663 N ASP A 61 9.914 26.343 -2.630 1.00 0.00 N ATOM 664 CA ASP A 61 9.228 27.624 -2.753 1.00 0.00 C ATOM 665 C ASP A 61 9.952 28.714 -1.973 1.00 0.00 C ATOM 666 O ASP A 61 9.504 29.127 -0.903 1.00 0.00 O ATOM 667 CB ASP A 61 7.780 27.506 -2.271 1.00 0.00 C ATOM 668 CG ASP A 61 6.927 28.740 -2.533 1.00 0.00 C ATOM 669 OD1 ASP A 61 7.408 29.646 -3.171 1.00 0.00 O ATOM 670 OD2 ASP A 61 5.758 28.703 -2.233 1.00 0.00 O ATOM 0 H ASP A 61 9.535 25.730 -1.909 1.00 0.00 H new ATOM 0 HA ASP A 61 9.228 27.902 -3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 61 7.316 26.649 -2.759 1.00 0.00 H new ATOM 0 HB3 ASP A 61 7.782 27.301 -1.200 1.00 0.00 H new ATOM 675 N ARG A 62 11.073 29.176 -2.514 1.00 0.00 N ATOM 676 CA ARG A 62 11.868 30.211 -1.863 1.00 0.00 C ATOM 677 C ARG A 62 12.197 31.342 -2.829 1.00 0.00 C ATOM 678 O ARG A 62 11.378 32.189 -3.064 1.00 0.00 O ATOM 679 CB ARG A 62 13.126 29.648 -1.217 1.00 0.00 C ATOM 680 CG ARG A 62 12.877 28.678 -0.073 1.00 0.00 C ATOM 681 CD ARG A 62 14.111 28.189 0.595 1.00 0.00 C ATOM 682 NE ARG A 62 14.859 29.216 1.303 1.00 0.00 N ATOM 683 CZ ARG A 62 16.102 29.053 1.795 1.00 0.00 C ATOM 684 NH1 ARG A 62 16.726 27.900 1.694 1.00 0.00 N ATOM 685 NH2 ARG A 62 16.671 30.078 2.405 1.00 0.00 N ATOM 686 OXT ARG A 62 13.274 31.388 -3.355 1.00 0.00 O ATOM 0 H ARG A 62 11.453 28.850 -3.403 1.00 0.00 H new ATOM 0 HA ARG A 62 11.259 30.624 -1.059 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.715 29.142 -1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.729 30.477 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.245 29.165 0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.320 27.822 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 62 13.841 27.403 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.760 27.736 -0.154 1.00 0.00 H new ATOM 0 HE ARG A 62 14.411 30.123 1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 62 16.269 27.111 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 62 17.667 27.795 2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 62 16.169 30.962 2.493 1.00 0.00 H new ATOM 0 HH22 ARG A 62 17.612 29.985 2.788 1.00 0.00 H new TER 700 ARG A 62