USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 460 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 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 ASN : amide:sc= -3.68! C(o=-3.7!,f=-9.6!) USER MOD Set 2.1: A 10 THR OG1 : rot 139:sc= -0.869 USER MOD Set 2.2: A 31 GLN : amide:sc= 0 X(o=-0.87,f=-0.94) USER MOD Set 2.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.00391 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0363 USER MOD Single : A 13 GLN : amide:sc= -0.0613 K(o=-0.061,f=-0.94) USER MOD Single : A 17 SER OG : rot -170:sc= 0.047 USER MOD Single : A 23 MET CE :methyl -142:sc= -0.138 (180deg=-1.46) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -3.18! C(o=-3.2!,f=-8.7!) USER MOD Single : A 38 HIS : no HE2:sc= -2.81 K(o=-2.8,f=-15!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0499 USER MOD Single : A 41 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=-0.019) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.113 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -141:sc= 0.0305 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -1.83! C(o=-1.8!,f=-1.9!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot -8:sc= 0.243 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.292) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.091 -6.847 8.124 1.00 0.00 N ATOM 2 CA GLY A 1 -20.991 -6.585 6.700 1.00 0.00 C ATOM 3 C GLY A 1 -19.974 -7.479 6.017 1.00 0.00 C ATOM 4 O GLY A 1 -18.891 -7.719 6.550 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.086 -5.946 8.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.976 -7.356 8.322 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.283 -7.426 8.428 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.967 -6.730 6.237 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.716 -5.542 6.544 1.00 0.00 H new ATOM 8 N SER A 2 -20.324 -7.974 4.834 1.00 0.00 N ATOM 9 CA SER A 2 -19.436 -8.850 4.079 1.00 0.00 C ATOM 10 C SER A 2 -18.279 -8.061 3.474 1.00 0.00 C ATOM 11 O SER A 2 -17.113 -8.407 3.659 1.00 0.00 O ATOM 12 CB SER A 2 -20.213 -9.568 2.974 1.00 0.00 C ATOM 13 OG SER A 2 -19.348 -10.354 2.171 1.00 0.00 O ATOM 0 H SER A 2 -21.216 -7.783 4.378 1.00 0.00 H new ATOM 0 HA SER A 2 -19.026 -9.591 4.766 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.980 -10.203 3.418 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.727 -8.836 2.351 1.00 0.00 H new ATOM 0 HG SER A 2 -19.868 -10.804 1.473 1.00 0.00 H new ATOM 19 N SER A 3 -18.612 -6.998 2.748 1.00 0.00 N ATOM 20 CA SER A 3 -17.602 -6.161 2.111 1.00 0.00 C ATOM 21 C SER A 3 -18.014 -4.692 2.145 1.00 0.00 C ATOM 22 O SER A 3 -19.194 -4.364 2.032 1.00 0.00 O ATOM 23 CB SER A 3 -17.379 -6.606 0.665 1.00 0.00 C ATOM 24 OG SER A 3 -18.516 -6.333 -0.135 1.00 0.00 O ATOM 0 H SER A 3 -19.573 -6.696 2.587 1.00 0.00 H new ATOM 0 HA SER A 3 -16.670 -6.272 2.666 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.510 -6.093 0.254 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.161 -7.674 0.640 1.00 0.00 H new ATOM 0 HG SER A 3 -18.347 -6.625 -1.055 1.00 0.00 H new ATOM 30 N GLY A 4 -17.030 -3.812 2.302 1.00 0.00 N ATOM 31 CA GLY A 4 -17.309 -2.388 2.349 1.00 0.00 C ATOM 32 C GLY A 4 -17.220 -1.735 0.984 1.00 0.00 C ATOM 33 O GLY A 4 -17.950 -2.102 0.063 1.00 0.00 O ATOM 0 H GLY A 4 -16.045 -4.059 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.306 -2.230 2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.605 -1.905 3.026 1.00 0.00 H new ATOM 37 N SER A 5 -16.324 -0.763 0.852 1.00 0.00 N ATOM 38 CA SER A 5 -16.145 -0.053 -0.409 1.00 0.00 C ATOM 39 C SER A 5 -15.664 -1.001 -1.503 1.00 0.00 C ATOM 40 O SER A 5 -15.419 -2.181 -1.253 1.00 0.00 O ATOM 41 CB SER A 5 -15.147 1.094 -0.237 1.00 0.00 C ATOM 42 OG SER A 5 -13.819 0.606 -0.155 1.00 0.00 O ATOM 0 H SER A 5 -15.710 -0.449 1.603 1.00 0.00 H new ATOM 0 HA SER A 5 -17.110 0.357 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.233 1.784 -1.076 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.387 1.657 0.665 1.00 0.00 H new ATOM 0 HG SER A 5 -13.200 1.358 -0.047 1.00 0.00 H new ATOM 48 N SER A 6 -15.531 -0.476 -2.717 1.00 0.00 N ATOM 49 CA SER A 6 -15.083 -1.275 -3.851 1.00 0.00 C ATOM 50 C SER A 6 -13.628 -0.965 -4.193 1.00 0.00 C ATOM 51 O SER A 6 -13.346 -0.151 -5.071 1.00 0.00 O ATOM 52 CB SER A 6 -15.972 -1.015 -5.068 1.00 0.00 C ATOM 53 OG SER A 6 -15.371 -1.507 -6.253 1.00 0.00 O ATOM 0 H SER A 6 -15.727 0.500 -2.940 1.00 0.00 H new ATOM 0 HA SER A 6 -15.157 -2.327 -3.575 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.941 -1.492 -4.923 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.155 0.055 -5.167 1.00 0.00 H new ATOM 0 HG SER A 6 -15.960 -1.330 -7.016 1.00 0.00 H new ATOM 59 N GLY A 7 -12.709 -1.622 -3.492 1.00 0.00 N ATOM 60 CA GLY A 7 -11.295 -1.403 -3.735 1.00 0.00 C ATOM 61 C GLY A 7 -10.772 -2.227 -4.895 1.00 0.00 C ATOM 62 O GLY A 7 -10.323 -3.358 -4.710 1.00 0.00 O ATOM 0 H GLY A 7 -12.918 -2.302 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.124 -0.346 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.732 -1.650 -2.835 1.00 0.00 H new ATOM 66 N VAL A 8 -10.832 -1.660 -6.096 1.00 0.00 N ATOM 67 CA VAL A 8 -10.361 -2.350 -7.291 1.00 0.00 C ATOM 68 C VAL A 8 -9.122 -1.672 -7.865 1.00 0.00 C ATOM 69 O VAL A 8 -8.814 -0.528 -7.528 1.00 0.00 O ATOM 70 CB VAL A 8 -11.453 -2.401 -8.376 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.270 -3.625 -9.261 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.835 -2.395 -7.741 1.00 0.00 C ATOM 0 H VAL A 8 -11.202 -0.725 -6.267 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.109 -3.367 -6.991 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.361 -1.513 -9.001 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.051 -3.644 -10.022 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.294 -3.582 -9.744 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.334 -4.527 -8.652 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.594 -2.431 -8.522 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.941 -3.264 -7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.962 -1.485 -7.154 1.00 0.00 H new ATOM 82 N CYS A 9 -8.413 -2.385 -8.734 1.00 0.00 N ATOM 83 CA CYS A 9 -7.206 -1.853 -9.356 1.00 0.00 C ATOM 84 C CYS A 9 -7.473 -0.487 -9.980 1.00 0.00 C ATOM 85 O CYS A 9 -8.624 -0.089 -10.163 1.00 0.00 O ATOM 86 CB CYS A 9 -6.688 -2.821 -10.421 1.00 0.00 C ATOM 87 SG CYS A 9 -4.952 -2.541 -10.898 1.00 0.00 S ATOM 0 H CYS A 9 -8.654 -3.333 -9.024 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.448 -1.736 -8.581 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.792 -3.841 -10.051 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.316 -2.738 -11.308 1.00 0.00 H new ATOM 92 N THR A 10 -6.400 0.229 -10.305 1.00 0.00 N ATOM 93 CA THR A 10 -6.517 1.550 -10.908 1.00 0.00 C ATOM 94 C THR A 10 -6.023 1.542 -12.350 1.00 0.00 C ATOM 95 O THR A 10 -6.147 2.538 -13.064 1.00 0.00 O ATOM 96 CB THR A 10 -5.724 2.603 -10.112 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.148 2.604 -8.744 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.915 3.990 -10.708 1.00 0.00 C ATOM 0 H THR A 10 -5.440 -0.085 -10.160 1.00 0.00 H new ATOM 0 HA THR A 10 -7.575 1.813 -10.891 1.00 0.00 H new ATOM 0 HB THR A 10 -4.666 2.345 -10.165 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.367 2.693 -8.159 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.345 4.717 -10.129 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.565 3.994 -11.740 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.972 4.254 -10.683 1.00 0.00 H new ATOM 106 N ILE A 11 -5.464 0.414 -12.773 1.00 0.00 N ATOM 107 CA ILE A 11 -4.954 0.277 -14.132 1.00 0.00 C ATOM 108 C ILE A 11 -5.862 -0.613 -14.973 1.00 0.00 C ATOM 109 O ILE A 11 -6.351 -0.201 -16.026 1.00 0.00 O ATOM 110 CB ILE A 11 -3.529 -0.308 -14.141 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.608 0.521 -13.243 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.987 -0.359 -15.562 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.712 0.162 -11.777 1.00 0.00 C ATOM 0 H ILE A 11 -5.352 -0.419 -12.195 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.931 1.278 -14.563 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.567 -1.325 -13.750 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.577 0.386 -13.570 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.846 1.577 -13.368 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.979 -0.775 -15.552 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.633 -0.987 -16.175 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.960 0.648 -15.978 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.032 0.789 -11.200 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.734 0.324 -11.434 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.445 -0.886 -11.639 1.00 0.00 H new ATOM 125 N CYS A 12 -6.086 -1.835 -14.502 1.00 0.00 N ATOM 126 CA CYS A 12 -6.937 -2.784 -15.209 1.00 0.00 C ATOM 127 C CYS A 12 -8.337 -2.817 -14.602 1.00 0.00 C ATOM 128 O CYS A 12 -9.262 -3.382 -15.184 1.00 0.00 O ATOM 129 CB CYS A 12 -6.319 -4.183 -15.170 1.00 0.00 C ATOM 130 SG CYS A 12 -6.127 -4.865 -13.492 1.00 0.00 S ATOM 0 H CYS A 12 -5.689 -2.192 -13.633 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.018 -2.459 -16.246 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.941 -4.860 -15.757 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.342 -4.150 -15.651 1.00 0.00 H new ATOM 135 N GLN A 13 -8.481 -2.209 -13.430 1.00 0.00 N ATOM 136 CA GLN A 13 -9.768 -2.169 -12.744 1.00 0.00 C ATOM 137 C GLN A 13 -10.280 -3.579 -12.467 1.00 0.00 C ATOM 138 O GLN A 13 -11.446 -3.885 -12.715 1.00 0.00 O ATOM 139 CB GLN A 13 -10.791 -1.396 -13.578 1.00 0.00 C ATOM 140 CG GLN A 13 -10.670 0.113 -13.443 1.00 0.00 C ATOM 141 CD GLN A 13 -11.432 0.655 -12.249 1.00 0.00 C ATOM 142 OE1 GLN A 13 -12.521 0.181 -11.926 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.861 1.653 -11.586 1.00 0.00 N ATOM 0 H GLN A 13 -7.724 -1.737 -12.935 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.628 -1.659 -11.791 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.673 -1.669 -14.627 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.794 -1.700 -13.280 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.618 0.383 -13.351 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.042 0.586 -14.352 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.957 2.015 -11.889 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.326 2.058 -10.774 1.00 0.00 H new ATOM 152 N GLU A 14 -9.401 -4.432 -11.951 1.00 0.00 N ATOM 153 CA GLU A 14 -9.766 -5.810 -11.642 1.00 0.00 C ATOM 154 C GLU A 14 -9.619 -6.090 -10.149 1.00 0.00 C ATOM 155 O GLU A 14 -8.622 -5.716 -9.533 1.00 0.00 O ATOM 156 CB GLU A 14 -8.897 -6.783 -12.442 1.00 0.00 C ATOM 157 CG GLU A 14 -9.297 -6.897 -13.903 1.00 0.00 C ATOM 158 CD GLU A 14 -10.711 -7.416 -14.082 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.151 -8.238 -13.251 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.377 -7.000 -15.053 1.00 0.00 O ATOM 0 H GLU A 14 -8.432 -4.194 -11.738 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.810 -5.953 -11.920 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.857 -6.461 -12.383 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.952 -7.769 -11.981 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.210 -5.919 -14.377 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.602 -7.562 -14.415 1.00 0.00 H new ATOM 167 N GLU A 15 -10.621 -6.749 -9.576 1.00 0.00 N ATOM 168 CA GLU A 15 -10.604 -7.077 -8.155 1.00 0.00 C ATOM 169 C GLU A 15 -9.815 -8.359 -7.902 1.00 0.00 C ATOM 170 O GLU A 15 -9.219 -8.534 -6.839 1.00 0.00 O ATOM 171 CB GLU A 15 -12.032 -7.232 -7.628 1.00 0.00 C ATOM 172 CG GLU A 15 -12.658 -5.924 -7.173 1.00 0.00 C ATOM 173 CD GLU A 15 -13.932 -6.133 -6.378 1.00 0.00 C ATOM 174 OE1 GLU A 15 -13.871 -6.803 -5.326 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.990 -5.627 -6.807 1.00 0.00 O ATOM 0 H GLU A 15 -11.454 -7.066 -10.073 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.115 -6.259 -7.625 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.653 -7.670 -8.409 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.028 -7.933 -6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.940 -5.374 -6.564 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.875 -5.307 -8.045 1.00 0.00 H new ATOM 182 N TYR A 16 -9.817 -9.251 -8.886 1.00 0.00 N ATOM 183 CA TYR A 16 -9.104 -10.518 -8.770 1.00 0.00 C ATOM 184 C TYR A 16 -7.635 -10.288 -8.431 1.00 0.00 C ATOM 185 O TYR A 16 -6.965 -9.461 -9.051 1.00 0.00 O ATOM 186 CB TYR A 16 -9.220 -11.314 -10.071 1.00 0.00 C ATOM 187 CG TYR A 16 -8.087 -11.061 -11.039 1.00 0.00 C ATOM 188 CD1 TYR A 16 -6.829 -11.611 -10.824 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.273 -10.272 -12.167 1.00 0.00 C ATOM 190 CE1 TYR A 16 -5.790 -11.382 -11.706 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.240 -10.039 -13.054 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.001 -10.596 -12.819 1.00 0.00 C ATOM 193 OH TYR A 16 -4.969 -10.365 -13.700 1.00 0.00 O ATOM 0 H TYR A 16 -10.304 -9.121 -9.773 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.560 -11.089 -7.961 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.254 -12.377 -9.835 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.164 -11.065 -10.556 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.661 -12.227 -9.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.242 -9.833 -12.354 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.818 -11.816 -11.524 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.402 -9.424 -13.927 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.284 -9.793 -14.430 1.00 0.00 H new ATOM 203 N SER A 17 -7.139 -11.026 -7.443 1.00 0.00 N ATOM 204 CA SER A 17 -5.749 -10.901 -7.019 1.00 0.00 C ATOM 205 C SER A 17 -5.115 -12.275 -6.827 1.00 0.00 C ATOM 206 O SER A 17 -5.556 -13.062 -5.991 1.00 0.00 O ATOM 207 CB SER A 17 -5.661 -10.100 -5.718 1.00 0.00 C ATOM 208 OG SER A 17 -4.418 -10.310 -5.073 1.00 0.00 O ATOM 0 H SER A 17 -7.679 -11.717 -6.921 1.00 0.00 H new ATOM 0 HA SER A 17 -5.202 -10.373 -7.800 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.789 -9.039 -5.931 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.473 -10.391 -5.052 1.00 0.00 H new ATOM 0 HG SER A 17 -4.445 -9.918 -4.175 1.00 0.00 H new ATOM 214 N GLU A 18 -4.076 -12.554 -7.608 1.00 0.00 N ATOM 215 CA GLU A 18 -3.380 -13.833 -7.525 1.00 0.00 C ATOM 216 C GLU A 18 -1.898 -13.669 -7.849 1.00 0.00 C ATOM 217 O GLU A 18 -1.530 -13.365 -8.984 1.00 0.00 O ATOM 218 CB GLU A 18 -4.014 -14.846 -8.481 1.00 0.00 C ATOM 219 CG GLU A 18 -3.219 -16.134 -8.616 1.00 0.00 C ATOM 220 CD GLU A 18 -4.017 -17.246 -9.269 1.00 0.00 C ATOM 221 OE1 GLU A 18 -4.338 -17.120 -10.469 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.321 -18.242 -8.580 1.00 0.00 O ATOM 0 H GLU A 18 -3.698 -11.912 -8.305 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.471 -14.202 -6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.019 -15.084 -8.131 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.119 -14.389 -9.465 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.321 -15.943 -9.204 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.890 -16.459 -7.629 1.00 0.00 H new ATOM 229 N ALA A 19 -1.053 -13.871 -6.844 1.00 0.00 N ATOM 230 CA ALA A 19 0.389 -13.747 -7.022 1.00 0.00 C ATOM 231 C ALA A 19 0.882 -14.644 -8.152 1.00 0.00 C ATOM 232 O ALA A 19 0.245 -15.633 -8.515 1.00 0.00 O ATOM 233 CB ALA A 19 1.111 -14.083 -5.726 1.00 0.00 C ATOM 0 H ALA A 19 -1.341 -14.121 -5.898 1.00 0.00 H new ATOM 0 HA ALA A 19 0.609 -12.714 -7.291 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.187 -13.986 -5.873 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.789 -13.398 -4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.875 -15.106 -5.433 1.00 0.00 H new ATOM 239 N PRO A 20 2.043 -14.292 -8.724 1.00 0.00 N ATOM 240 CA PRO A 20 2.809 -13.117 -8.301 1.00 0.00 C ATOM 241 C PRO A 20 2.118 -11.809 -8.672 1.00 0.00 C ATOM 242 O PRO A 20 2.618 -10.725 -8.376 1.00 0.00 O ATOM 243 CB PRO A 20 4.128 -13.259 -9.065 1.00 0.00 C ATOM 244 CG PRO A 20 3.785 -14.074 -10.264 1.00 0.00 C ATOM 245 CD PRO A 20 2.696 -15.015 -9.828 1.00 0.00 C ATOM 0 HA PRO A 20 2.929 -13.078 -7.218 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.528 -12.286 -9.349 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.887 -13.750 -8.456 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.447 -13.440 -11.083 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.655 -14.624 -10.624 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.998 -15.226 -10.639 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.100 -15.972 -9.498 1.00 0.00 H new ATOM 253 N ASN A 21 0.964 -11.920 -9.323 1.00 0.00 N ATOM 254 CA ASN A 21 0.203 -10.745 -9.735 1.00 0.00 C ATOM 255 C ASN A 21 -0.834 -10.371 -8.680 1.00 0.00 C ATOM 256 O ASN A 21 -2.000 -10.143 -8.997 1.00 0.00 O ATOM 257 CB ASN A 21 -0.487 -11.003 -11.075 1.00 0.00 C ATOM 258 CG ASN A 21 -0.943 -9.722 -11.747 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.520 -8.628 -11.373 1.00 0.00 O ATOM 260 ND2 ASN A 21 -1.810 -9.853 -12.744 1.00 0.00 N ATOM 0 H ASN A 21 0.536 -12.810 -9.576 1.00 0.00 H new ATOM 0 HA ASN A 21 0.899 -9.913 -9.846 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.198 -11.533 -11.737 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.347 -11.654 -10.918 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.153 -9.027 -13.234 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.133 -10.780 -13.020 1.00 0.00 H new ATOM 267 N GLU A 22 -0.398 -10.311 -7.425 1.00 0.00 N ATOM 268 CA GLU A 22 -1.290 -9.965 -6.324 1.00 0.00 C ATOM 269 C GLU A 22 -1.674 -8.489 -6.378 1.00 0.00 C ATOM 270 O GLU A 22 -1.226 -7.752 -7.256 1.00 0.00 O ATOM 271 CB GLU A 22 -0.625 -10.281 -4.982 1.00 0.00 C ATOM 272 CG GLU A 22 -0.903 -11.689 -4.483 1.00 0.00 C ATOM 273 CD GLU A 22 -0.268 -11.965 -3.134 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.786 -11.454 -2.119 1.00 0.00 O ATOM 275 OE2 GLU A 22 0.747 -12.692 -3.093 1.00 0.00 O ATOM 0 H GLU A 22 0.565 -10.497 -7.146 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.196 -10.562 -6.423 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.452 -10.145 -5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.971 -9.565 -4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.980 -11.839 -4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.529 -12.409 -5.211 1.00 0.00 H new ATOM 282 N MET A 23 -2.507 -8.065 -5.433 1.00 0.00 N ATOM 283 CA MET A 23 -2.951 -6.678 -5.373 1.00 0.00 C ATOM 284 C MET A 23 -2.367 -5.972 -4.153 1.00 0.00 C ATOM 285 O MET A 23 -2.125 -6.596 -3.120 1.00 0.00 O ATOM 286 CB MET A 23 -4.479 -6.610 -5.332 1.00 0.00 C ATOM 287 CG MET A 23 -5.023 -5.194 -5.241 1.00 0.00 C ATOM 288 SD MET A 23 -6.824 -5.144 -5.178 1.00 0.00 S ATOM 289 CE MET A 23 -7.224 -5.185 -6.924 1.00 0.00 C ATOM 0 H MET A 23 -2.888 -8.662 -4.699 1.00 0.00 H new ATOM 0 HA MET A 23 -2.596 -6.170 -6.270 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.880 -7.087 -6.226 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.837 -7.183 -4.477 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.619 -4.710 -4.352 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.677 -4.620 -6.101 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.077 -4.535 -7.117 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.367 -4.840 -7.502 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.472 -6.205 -7.217 1.00 0.00 H new ATOM 299 N VAL A 24 -2.141 -4.669 -4.281 1.00 0.00 N ATOM 300 CA VAL A 24 -1.585 -3.879 -3.189 1.00 0.00 C ATOM 301 C VAL A 24 -2.258 -2.513 -3.100 1.00 0.00 C ATOM 302 O VAL A 24 -2.318 -1.775 -4.084 1.00 0.00 O ATOM 303 CB VAL A 24 -0.066 -3.681 -3.355 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.512 -2.951 -2.153 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.626 -5.020 -3.560 1.00 0.00 C ATOM 0 H VAL A 24 -2.334 -4.138 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.773 -4.434 -2.270 1.00 0.00 H new ATOM 0 HB VAL A 24 0.109 -3.069 -4.240 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.586 -2.820 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.037 -1.975 -2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.328 -3.534 -1.250 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.698 -4.862 -3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.445 -5.659 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.232 -5.500 -4.456 1.00 0.00 H new ATOM 315 N ILE A 25 -2.762 -2.184 -1.916 1.00 0.00 N ATOM 316 CA ILE A 25 -3.429 -0.907 -1.699 1.00 0.00 C ATOM 317 C ILE A 25 -2.458 0.135 -1.154 1.00 0.00 C ATOM 318 O ILE A 25 -1.621 -0.166 -0.303 1.00 0.00 O ATOM 319 CB ILE A 25 -4.613 -1.048 -0.724 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.578 -2.131 -1.212 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.336 0.282 -0.571 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.365 -1.730 -2.439 1.00 0.00 C ATOM 0 H ILE A 25 -2.721 -2.784 -1.092 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.804 -0.579 -2.668 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.227 -1.344 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.013 -3.037 -1.432 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.273 -2.376 -0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.170 0.165 0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.644 1.030 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.713 0.605 -1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.028 -2.545 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.957 -0.842 -2.217 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.678 -1.513 -3.257 1.00 0.00 H new ATOM 334 N CYS A 26 -2.577 1.363 -1.648 1.00 0.00 N ATOM 335 CA CYS A 26 -1.712 2.451 -1.211 1.00 0.00 C ATOM 336 C CYS A 26 -2.171 3.004 0.136 1.00 0.00 C ATOM 337 O CYS A 26 -3.368 3.143 0.385 1.00 0.00 O ATOM 338 CB CYS A 26 -1.696 3.569 -2.255 1.00 0.00 C ATOM 339 SG CYS A 26 -0.711 5.024 -1.772 1.00 0.00 S ATOM 0 H CYS A 26 -3.265 1.629 -2.352 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.703 2.056 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.303 3.172 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.721 3.885 -2.449 1.00 0.00 H new ATOM 344 N ASP A 27 -1.211 3.316 0.999 1.00 0.00 N ATOM 345 CA ASP A 27 -1.515 3.855 2.319 1.00 0.00 C ATOM 346 C ASP A 27 -1.985 5.303 2.220 1.00 0.00 C ATOM 347 O ASP A 27 -2.843 5.742 2.986 1.00 0.00 O ATOM 348 CB ASP A 27 -0.287 3.765 3.226 1.00 0.00 C ATOM 349 CG ASP A 27 -0.639 3.912 4.694 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.559 3.206 5.157 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.007 4.731 5.379 1.00 0.00 O ATOM 0 H ASP A 27 -0.215 3.205 0.808 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.320 3.260 2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.208 2.807 3.068 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.425 4.541 2.947 1.00 0.00 H new ATOM 356 N LYS A 28 -1.417 6.041 1.273 1.00 0.00 N ATOM 357 CA LYS A 28 -1.777 7.439 1.072 1.00 0.00 C ATOM 358 C LYS A 28 -3.100 7.559 0.323 1.00 0.00 C ATOM 359 O LYS A 28 -4.134 7.870 0.915 1.00 0.00 O ATOM 360 CB LYS A 28 -0.674 8.165 0.298 1.00 0.00 C ATOM 361 CG LYS A 28 -0.961 9.639 0.069 1.00 0.00 C ATOM 362 CD LYS A 28 0.320 10.456 0.022 1.00 0.00 C ATOM 363 CE LYS A 28 0.952 10.581 1.400 1.00 0.00 C ATOM 364 NZ LYS A 28 2.424 10.788 1.318 1.00 0.00 N ATOM 0 H LYS A 28 -0.704 5.693 0.632 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.891 7.902 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.265 8.067 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.536 7.676 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.507 9.763 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.604 10.014 0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.027 9.987 -0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.105 11.449 -0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.497 11.415 1.934 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.743 9.681 1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.817 10.868 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.862 9.980 0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.623 11.661 0.788 1.00 0.00 H new ATOM 378 N CYS A 29 -3.062 7.308 -0.981 1.00 0.00 N ATOM 379 CA CYS A 29 -4.258 7.386 -1.811 1.00 0.00 C ATOM 380 C CYS A 29 -5.339 6.438 -1.298 1.00 0.00 C ATOM 381 O CYS A 29 -6.394 6.873 -0.841 1.00 0.00 O ATOM 382 CB CYS A 29 -3.918 7.051 -3.265 1.00 0.00 C ATOM 383 SG CYS A 29 -2.366 7.800 -3.856 1.00 0.00 S ATOM 0 H CYS A 29 -2.215 7.049 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.640 8.406 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.850 5.968 -3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.736 7.383 -3.904 1.00 0.00 H new ATOM 388 N GLY A 30 -5.066 5.139 -1.379 1.00 0.00 N ATOM 389 CA GLY A 30 -6.023 4.150 -0.920 1.00 0.00 C ATOM 390 C GLY A 30 -6.433 3.187 -2.017 1.00 0.00 C ATOM 391 O GLY A 30 -7.066 2.166 -1.750 1.00 0.00 O ATOM 0 H GLY A 30 -4.199 4.754 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.592 3.589 -0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.908 4.657 -0.536 1.00 0.00 H new ATOM 395 N GLN A 31 -6.071 3.513 -3.254 1.00 0.00 N ATOM 396 CA GLN A 31 -6.408 2.670 -4.395 1.00 0.00 C ATOM 397 C GLN A 31 -5.504 1.443 -4.451 1.00 0.00 C ATOM 398 O GLN A 31 -4.466 1.394 -3.792 1.00 0.00 O ATOM 399 CB GLN A 31 -6.290 3.465 -5.696 1.00 0.00 C ATOM 400 CG GLN A 31 -7.209 4.675 -5.755 1.00 0.00 C ATOM 401 CD GLN A 31 -6.678 5.768 -6.661 1.00 0.00 C ATOM 402 OE1 GLN A 31 -5.621 6.345 -6.402 1.00 0.00 O ATOM 403 NE2 GLN A 31 -7.409 6.059 -7.730 1.00 0.00 N ATOM 0 H GLN A 31 -5.545 4.354 -3.491 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.438 2.334 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.259 3.796 -5.817 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.515 2.807 -6.536 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.192 4.363 -6.107 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.342 5.075 -4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.278 5.555 -7.906 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.101 6.786 -8.376 1.00 0.00 H new ATOM 412 N GLY A 32 -5.906 0.453 -5.242 1.00 0.00 N ATOM 413 CA GLY A 32 -5.120 -0.760 -5.369 1.00 0.00 C ATOM 414 C GLY A 32 -4.288 -0.783 -6.636 1.00 0.00 C ATOM 415 O GLY A 32 -4.626 -0.126 -7.621 1.00 0.00 O ATOM 0 H GLY A 32 -6.762 0.469 -5.797 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.463 -0.855 -4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.786 -1.623 -5.360 1.00 0.00 H new ATOM 419 N TYR A 33 -3.195 -1.538 -6.611 1.00 0.00 N ATOM 420 CA TYR A 33 -2.310 -1.639 -7.765 1.00 0.00 C ATOM 421 C TYR A 33 -1.618 -2.999 -7.803 1.00 0.00 C ATOM 422 O TYR A 33 -0.726 -3.277 -7.001 1.00 0.00 O ATOM 423 CB TYR A 33 -1.264 -0.523 -7.731 1.00 0.00 C ATOM 424 CG TYR A 33 -1.861 0.866 -7.708 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.422 1.383 -6.547 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.864 1.660 -8.848 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.969 2.651 -6.521 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.408 2.930 -8.831 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.959 3.421 -7.666 1.00 0.00 C ATOM 430 OH TYR A 33 -3.503 4.685 -7.646 1.00 0.00 O ATOM 0 H TYR A 33 -2.901 -2.089 -5.804 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.915 -1.534 -8.666 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.634 -0.653 -6.851 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.617 -0.617 -8.603 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.431 0.783 -5.649 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.434 1.278 -9.762 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.402 3.037 -5.610 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.402 3.535 -9.726 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.414 5.093 -8.532 1.00 0.00 H new ATOM 440 N HIS A 34 -2.037 -3.842 -8.742 1.00 0.00 N ATOM 441 CA HIS A 34 -1.458 -5.173 -8.887 1.00 0.00 C ATOM 442 C HIS A 34 0.055 -5.090 -9.067 1.00 0.00 C ATOM 443 O HIS A 34 0.608 -4.007 -9.255 1.00 0.00 O ATOM 444 CB HIS A 34 -2.086 -5.898 -10.077 1.00 0.00 C ATOM 445 CG HIS A 34 -3.532 -6.235 -9.878 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.520 -5.865 -10.765 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.153 -6.915 -8.886 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.688 -6.301 -10.327 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.493 -6.941 -9.188 1.00 0.00 N ATOM 0 H HIS A 34 -2.775 -3.627 -9.413 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.668 -5.735 -7.977 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.986 -5.275 -10.966 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.530 -6.816 -10.267 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.683 -7.355 -8.019 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.640 -6.158 -10.817 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.219 -7.383 -8.624 1.00 0.00 H new ATOM 457 N GLN A 35 0.717 -6.241 -9.007 1.00 0.00 N ATOM 458 CA GLN A 35 2.165 -6.298 -9.162 1.00 0.00 C ATOM 459 C GLN A 35 2.561 -6.174 -10.630 1.00 0.00 C ATOM 460 O GLN A 35 3.604 -5.605 -10.956 1.00 0.00 O ATOM 461 CB GLN A 35 2.711 -7.605 -8.583 1.00 0.00 C ATOM 462 CG GLN A 35 2.543 -7.720 -7.077 1.00 0.00 C ATOM 463 CD GLN A 35 3.177 -8.977 -6.514 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.509 -9.789 -5.873 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.473 -9.144 -6.750 1.00 0.00 N ATOM 0 H GLN A 35 0.273 -7.146 -8.852 1.00 0.00 H new ATOM 0 HA GLN A 35 2.596 -5.459 -8.616 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.206 -8.444 -9.062 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.770 -7.688 -8.830 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.987 -6.848 -6.598 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.481 -7.712 -6.832 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.988 -8.446 -7.286 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.954 -9.971 -6.395 1.00 0.00 H new ATOM 474 N LEU A 36 1.724 -6.710 -11.510 1.00 0.00 N ATOM 475 CA LEU A 36 1.986 -6.659 -12.945 1.00 0.00 C ATOM 476 C LEU A 36 1.461 -5.361 -13.549 1.00 0.00 C ATOM 477 O LEU A 36 1.829 -4.989 -14.663 1.00 0.00 O ATOM 478 CB LEU A 36 1.342 -7.858 -13.643 1.00 0.00 C ATOM 479 CG LEU A 36 1.969 -9.222 -13.351 1.00 0.00 C ATOM 480 CD1 LEU A 36 1.227 -10.321 -14.096 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.443 -9.222 -13.726 1.00 0.00 C ATOM 0 H LEU A 36 0.858 -7.185 -11.256 1.00 0.00 H new ATOM 0 HA LEU A 36 3.065 -6.696 -13.094 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.290 -7.896 -13.360 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.376 -7.688 -14.719 1.00 0.00 H new ATOM 0 HG LEU A 36 1.887 -9.417 -12.282 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.687 -11.284 -13.876 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.184 -10.336 -13.778 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.277 -10.131 -15.168 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.873 -10.200 -13.512 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.548 -9.005 -14.789 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.966 -8.461 -13.147 1.00 0.00 H new ATOM 493 N CYS A 37 0.599 -4.675 -12.806 1.00 0.00 N ATOM 494 CA CYS A 37 0.024 -3.417 -13.266 1.00 0.00 C ATOM 495 C CYS A 37 0.875 -2.233 -12.817 1.00 0.00 C ATOM 496 O CYS A 37 1.414 -1.493 -13.641 1.00 0.00 O ATOM 497 CB CYS A 37 -1.404 -3.262 -12.739 1.00 0.00 C ATOM 498 SG CYS A 37 -2.581 -4.480 -13.410 1.00 0.00 S ATOM 0 H CYS A 37 0.283 -4.970 -11.882 1.00 0.00 H new ATOM 0 HA CYS A 37 0.002 -3.433 -14.356 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.390 -3.347 -11.652 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.760 -2.260 -12.976 1.00 0.00 H new ATOM 503 N HIS A 38 0.991 -2.059 -11.504 1.00 0.00 N ATOM 504 CA HIS A 38 1.778 -0.965 -10.945 1.00 0.00 C ATOM 505 C HIS A 38 3.112 -0.828 -11.672 1.00 0.00 C ATOM 506 O HIS A 38 3.519 -1.718 -12.419 1.00 0.00 O ATOM 507 CB HIS A 38 2.018 -1.193 -9.452 1.00 0.00 C ATOM 508 CG HIS A 38 2.471 0.035 -8.724 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.787 0.444 -8.685 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.774 0.945 -8.005 1.00 0.00 C ATOM 511 CE1 HIS A 38 3.880 1.553 -7.972 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.673 1.878 -7.548 1.00 0.00 N ATOM 0 H HIS A 38 0.551 -2.661 -10.808 1.00 0.00 H new ATOM 0 HA HIS A 38 1.216 -0.041 -11.078 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.097 -1.557 -8.996 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.766 -1.976 -9.328 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.567 -0.034 -9.136 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.709 0.939 -7.824 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.789 2.100 -7.771 1.00 0.00 H new ATOM 520 N THR A 39 3.790 0.294 -11.449 1.00 0.00 N ATOM 521 CA THR A 39 5.076 0.549 -12.084 1.00 0.00 C ATOM 522 C THR A 39 5.973 1.396 -11.188 1.00 0.00 C ATOM 523 O THR A 39 5.646 2.528 -10.834 1.00 0.00 O ATOM 524 CB THR A 39 4.903 1.262 -13.438 1.00 0.00 C ATOM 525 OG1 THR A 39 3.910 0.591 -14.221 1.00 0.00 O ATOM 526 CG2 THR A 39 6.218 1.300 -14.202 1.00 0.00 C ATOM 0 H THR A 39 3.469 1.041 -10.833 1.00 0.00 H new ATOM 0 HA THR A 39 5.544 -0.421 -12.250 1.00 0.00 H new ATOM 0 HB THR A 39 4.583 2.286 -13.246 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.805 1.051 -15.080 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.071 1.808 -15.155 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.964 1.837 -13.616 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.563 0.282 -14.383 1.00 0.00 H new ATOM 534 N PRO A 40 7.133 0.836 -10.812 1.00 0.00 N ATOM 535 CA PRO A 40 7.533 -0.512 -11.226 1.00 0.00 C ATOM 536 C PRO A 40 6.684 -1.596 -10.571 1.00 0.00 C ATOM 537 O PRO A 40 5.857 -1.311 -9.704 1.00 0.00 O ATOM 538 CB PRO A 40 8.985 -0.612 -10.755 1.00 0.00 C ATOM 539 CG PRO A 40 9.083 0.350 -9.622 1.00 0.00 C ATOM 540 CD PRO A 40 8.143 1.476 -9.952 1.00 0.00 C ATOM 0 HA PRO A 40 7.407 -0.663 -12.298 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.229 -1.625 -10.436 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.679 -0.354 -11.555 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.807 -0.126 -8.681 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.104 0.715 -9.507 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.695 1.902 -9.054 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.654 2.288 -10.469 1.00 0.00 H new ATOM 548 N HIS A 41 6.894 -2.840 -10.990 1.00 0.00 N ATOM 549 CA HIS A 41 6.148 -3.967 -10.441 1.00 0.00 C ATOM 550 C HIS A 41 6.381 -4.093 -8.939 1.00 0.00 C ATOM 551 O HIS A 41 7.522 -4.137 -8.479 1.00 0.00 O ATOM 552 CB HIS A 41 6.554 -5.264 -11.143 1.00 0.00 C ATOM 553 CG HIS A 41 6.440 -5.199 -12.635 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.366 -5.764 -13.486 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.500 -4.632 -13.427 1.00 0.00 C ATOM 556 CE1 HIS A 41 7.002 -5.546 -14.737 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.873 -4.861 -14.729 1.00 0.00 N ATOM 0 H HIS A 41 7.574 -3.093 -11.707 1.00 0.00 H new ATOM 0 HA HIS A 41 5.087 -3.787 -10.612 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.583 -5.505 -10.876 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.930 -6.078 -10.774 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.621 -4.099 -13.097 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.537 -5.872 -15.617 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.361 -4.552 -15.555 1.00 0.00 H new ATOM 565 N ILE A 42 5.292 -4.151 -8.179 1.00 0.00 N ATOM 566 CA ILE A 42 5.378 -4.272 -6.729 1.00 0.00 C ATOM 567 C ILE A 42 5.973 -5.617 -6.325 1.00 0.00 C ATOM 568 O ILE A 42 5.579 -6.662 -6.842 1.00 0.00 O ATOM 569 CB ILE A 42 3.996 -4.115 -6.068 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.399 -2.747 -6.404 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.107 -4.295 -4.561 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.897 -2.686 -6.236 1.00 0.00 C ATOM 0 H ILE A 42 4.340 -4.116 -8.544 1.00 0.00 H new ATOM 0 HA ILE A 42 6.030 -3.470 -6.383 1.00 0.00 H new ATOM 0 HB ILE A 42 3.332 -4.886 -6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.859 -1.992 -5.766 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.652 -2.492 -7.433 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.122 -4.181 -4.107 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.495 -5.289 -4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.783 -3.543 -4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.543 -1.687 -6.491 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.427 -3.417 -6.894 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.637 -2.910 -5.201 1.00 0.00 H new ATOM 584 N ASP A 43 6.922 -5.582 -5.396 1.00 0.00 N ATOM 585 CA ASP A 43 7.570 -6.798 -4.919 1.00 0.00 C ATOM 586 C ASP A 43 6.653 -7.566 -3.971 1.00 0.00 C ATOM 587 O ASP A 43 6.009 -6.978 -3.102 1.00 0.00 O ATOM 588 CB ASP A 43 8.884 -6.459 -4.214 1.00 0.00 C ATOM 589 CG ASP A 43 9.968 -6.032 -5.185 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.025 -6.597 -6.297 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.758 -5.132 -4.832 1.00 0.00 O ATOM 0 H ASP A 43 7.260 -4.725 -4.958 1.00 0.00 H new ATOM 0 HA ASP A 43 7.783 -7.429 -5.782 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.711 -5.660 -3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.226 -7.328 -3.651 1.00 0.00 H new ATOM 596 N SER A 44 6.600 -8.883 -4.144 1.00 0.00 N ATOM 597 CA SER A 44 5.758 -9.730 -3.308 1.00 0.00 C ATOM 598 C SER A 44 6.059 -9.504 -1.829 1.00 0.00 C ATOM 599 O SER A 44 5.148 -9.374 -1.012 1.00 0.00 O ATOM 600 CB SER A 44 5.969 -11.203 -3.663 1.00 0.00 C ATOM 601 OG SER A 44 5.068 -12.034 -2.951 1.00 0.00 O ATOM 0 H SER A 44 7.130 -9.386 -4.855 1.00 0.00 H new ATOM 0 HA SER A 44 4.718 -9.464 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.830 -11.345 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.994 -11.492 -3.433 1.00 0.00 H new ATOM 0 HG SER A 44 5.222 -12.970 -3.197 1.00 0.00 H new ATOM 607 N SER A 45 7.344 -9.457 -1.494 1.00 0.00 N ATOM 608 CA SER A 45 7.767 -9.250 -0.113 1.00 0.00 C ATOM 609 C SER A 45 6.911 -8.183 0.563 1.00 0.00 C ATOM 610 O SER A 45 6.388 -8.392 1.657 1.00 0.00 O ATOM 611 CB SER A 45 9.241 -8.844 -0.064 1.00 0.00 C ATOM 612 OG SER A 45 9.460 -7.634 -0.769 1.00 0.00 O ATOM 0 H SER A 45 8.110 -9.559 -2.159 1.00 0.00 H new ATOM 0 HA SER A 45 7.638 -10.189 0.425 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.555 -8.726 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.854 -9.636 -0.495 1.00 0.00 H new ATOM 0 HG SER A 45 10.409 -7.395 -0.721 1.00 0.00 H new ATOM 618 N VAL A 46 6.773 -7.038 -0.098 1.00 0.00 N ATOM 619 CA VAL A 46 5.980 -5.937 0.437 1.00 0.00 C ATOM 620 C VAL A 46 4.599 -6.415 0.869 1.00 0.00 C ATOM 621 O VAL A 46 4.138 -6.101 1.968 1.00 0.00 O ATOM 622 CB VAL A 46 5.820 -4.807 -0.597 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.950 -3.691 -0.038 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.181 -4.273 -1.016 1.00 0.00 C ATOM 0 H VAL A 46 7.200 -6.849 -1.005 1.00 0.00 H new ATOM 0 HA VAL A 46 6.516 -5.552 1.305 1.00 0.00 H new ATOM 0 HB VAL A 46 5.326 -5.213 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.848 -2.901 -0.783 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.965 -4.087 0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.413 -3.284 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.050 -3.475 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.703 -3.882 -0.143 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.767 -5.078 -1.459 1.00 0.00 H new ATOM 634 N ILE A 47 3.942 -7.175 0.000 1.00 0.00 N ATOM 635 CA ILE A 47 2.614 -7.698 0.293 1.00 0.00 C ATOM 636 C ILE A 47 2.645 -8.638 1.493 1.00 0.00 C ATOM 637 O ILE A 47 1.968 -8.404 2.495 1.00 0.00 O ATOM 638 CB ILE A 47 2.024 -8.447 -0.917 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.920 -7.512 -2.123 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.660 -9.025 -0.568 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.663 -8.234 -3.427 1.00 0.00 C ATOM 0 H ILE A 47 4.308 -7.442 -0.914 1.00 0.00 H new ATOM 0 HA ILE A 47 1.981 -6.841 0.523 1.00 0.00 H new ATOM 0 HB ILE A 47 2.690 -9.270 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.117 -6.796 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.844 -6.940 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.256 -9.551 -1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.762 -9.721 0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.016 -8.218 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.601 -7.509 -4.238 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.478 -8.930 -3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.724 -8.784 -3.360 1.00 0.00 H new ATOM 653 N ASP A 48 3.436 -9.699 1.386 1.00 0.00 N ATOM 654 CA ASP A 48 3.558 -10.674 2.464 1.00 0.00 C ATOM 655 C ASP A 48 3.473 -9.991 3.826 1.00 0.00 C ATOM 656 O ASP A 48 2.644 -10.352 4.661 1.00 0.00 O ATOM 657 CB ASP A 48 4.879 -11.436 2.343 1.00 0.00 C ATOM 658 CG ASP A 48 4.832 -12.786 3.031 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.332 -13.750 2.414 1.00 0.00 O ATOM 660 OD2 ASP A 48 5.297 -12.880 4.186 1.00 0.00 O ATOM 0 H ASP A 48 4.003 -9.906 0.564 1.00 0.00 H new ATOM 0 HA ASP A 48 2.731 -11.379 2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.119 -11.576 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.681 -10.838 2.776 1.00 0.00 H new ATOM 665 N SER A 49 4.336 -9.004 4.042 1.00 0.00 N ATOM 666 CA SER A 49 4.362 -8.274 5.304 1.00 0.00 C ATOM 667 C SER A 49 3.307 -7.172 5.316 1.00 0.00 C ATOM 668 O SER A 49 2.808 -6.764 4.267 1.00 0.00 O ATOM 669 CB SER A 49 5.748 -7.672 5.541 1.00 0.00 C ATOM 670 OG SER A 49 6.034 -7.581 6.926 1.00 0.00 O ATOM 0 H SER A 49 5.027 -8.691 3.360 1.00 0.00 H new ATOM 0 HA SER A 49 4.137 -8.977 6.106 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.503 -8.286 5.050 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.800 -6.681 5.090 1.00 0.00 H new ATOM 0 HG SER A 49 6.926 -7.195 7.051 1.00 0.00 H new ATOM 676 N ASP A 50 2.972 -6.694 6.509 1.00 0.00 N ATOM 677 CA ASP A 50 1.978 -5.639 6.659 1.00 0.00 C ATOM 678 C ASP A 50 2.638 -4.264 6.646 1.00 0.00 C ATOM 679 O ASP A 50 2.151 -3.324 7.273 1.00 0.00 O ATOM 680 CB ASP A 50 1.193 -5.828 7.959 1.00 0.00 C ATOM 681 CG ASP A 50 0.846 -7.281 8.219 1.00 0.00 C ATOM 682 OD1 ASP A 50 0.220 -7.907 7.338 1.00 0.00 O ATOM 683 OD2 ASP A 50 1.199 -7.791 9.303 1.00 0.00 O ATOM 0 H ASP A 50 3.375 -7.021 7.387 1.00 0.00 H new ATOM 0 HA ASP A 50 1.290 -5.701 5.816 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.779 -5.442 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.276 -5.241 7.915 1.00 0.00 H new ATOM 688 N GLU A 51 3.751 -4.155 5.927 1.00 0.00 N ATOM 689 CA GLU A 51 4.479 -2.895 5.833 1.00 0.00 C ATOM 690 C GLU A 51 3.683 -1.863 5.039 1.00 0.00 C ATOM 691 O GLU A 51 2.928 -2.210 4.131 1.00 0.00 O ATOM 692 CB GLU A 51 5.844 -3.116 5.178 1.00 0.00 C ATOM 693 CG GLU A 51 6.938 -3.493 6.163 1.00 0.00 C ATOM 694 CD GLU A 51 8.234 -3.878 5.476 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.376 -5.059 5.097 1.00 0.00 O ATOM 696 OE2 GLU A 51 9.106 -2.998 5.317 1.00 0.00 O ATOM 0 H GLU A 51 4.168 -4.923 5.402 1.00 0.00 H new ATOM 0 HA GLU A 51 4.626 -2.515 6.844 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.755 -3.902 4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.137 -2.207 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.122 -2.654 6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.596 -4.325 6.779 1.00 0.00 H new ATOM 703 N LYS A 52 3.856 -0.593 5.389 1.00 0.00 N ATOM 704 CA LYS A 52 3.155 0.490 4.710 1.00 0.00 C ATOM 705 C LYS A 52 3.716 0.706 3.308 1.00 0.00 C ATOM 706 O LYS A 52 4.837 1.188 3.145 1.00 0.00 O ATOM 707 CB LYS A 52 3.267 1.784 5.521 1.00 0.00 C ATOM 708 CG LYS A 52 2.942 1.609 6.994 1.00 0.00 C ATOM 709 CD LYS A 52 1.445 1.490 7.225 1.00 0.00 C ATOM 710 CE LYS A 52 0.994 0.037 7.216 1.00 0.00 C ATOM 711 NZ LYS A 52 1.031 -0.564 8.578 1.00 0.00 N ATOM 0 H LYS A 52 4.476 -0.288 6.139 1.00 0.00 H new ATOM 0 HA LYS A 52 2.105 0.212 4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.279 2.176 5.425 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.595 2.529 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.442 0.718 7.374 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.331 2.457 7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.186 1.947 8.180 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.911 2.043 6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.019 -0.026 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.635 -0.538 6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.371 -1.545 8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.673 -0.013 9.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.075 -0.554 8.988 1.00 0.00 H new ATOM 725 N TRP A 53 2.929 0.348 2.300 1.00 0.00 N ATOM 726 CA TRP A 53 3.347 0.505 0.912 1.00 0.00 C ATOM 727 C TRP A 53 2.750 1.769 0.303 1.00 0.00 C ATOM 728 O TRP A 53 1.716 2.261 0.758 1.00 0.00 O ATOM 729 CB TRP A 53 2.930 -0.717 0.091 1.00 0.00 C ATOM 730 CG TRP A 53 3.209 -0.572 -1.374 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.368 -0.889 -2.023 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.313 -0.070 -2.372 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.246 -0.615 -3.364 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.994 -0.113 -3.604 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.000 0.408 -2.345 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.407 0.306 -4.794 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.418 0.825 -3.527 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.121 0.771 -4.738 1.00 0.00 C ATOM 0 H TRP A 53 1.998 -0.053 2.418 1.00 0.00 H new ATOM 0 HA TRP A 53 4.433 0.593 0.894 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.454 -1.595 0.468 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.864 -0.896 0.235 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.251 -1.295 -1.552 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.970 -0.762 -4.067 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.450 0.451 -1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.947 0.266 -5.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.595 1.199 -3.517 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.638 1.103 -5.645 1.00 0.00 H new ATOM 749 N LEU A 54 3.406 2.291 -0.728 1.00 0.00 N ATOM 750 CA LEU A 54 2.940 3.499 -1.399 1.00 0.00 C ATOM 751 C LEU A 54 3.095 3.375 -2.912 1.00 0.00 C ATOM 752 O LEU A 54 4.095 2.851 -3.403 1.00 0.00 O ATOM 753 CB LEU A 54 3.713 4.718 -0.894 1.00 0.00 C ATOM 754 CG LEU A 54 3.282 5.269 0.466 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.463 5.907 1.182 1.00 0.00 C ATOM 756 CD2 LEU A 54 2.151 6.273 0.301 1.00 0.00 C ATOM 0 H LEU A 54 4.262 1.896 -1.117 1.00 0.00 H new ATOM 0 HA LEU A 54 1.882 3.627 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.770 4.456 -0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.620 5.514 -1.633 1.00 0.00 H new ATOM 0 HG LEU A 54 2.919 4.440 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.137 6.293 2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.243 5.161 1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.856 6.725 0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.857 6.654 1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.487 7.100 -0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.297 5.785 -0.169 1.00 0.00 H new ATOM 768 N CYS A 55 2.101 3.863 -3.645 1.00 0.00 N ATOM 769 CA CYS A 55 2.127 3.810 -5.102 1.00 0.00 C ATOM 770 C CYS A 55 3.276 4.648 -5.657 1.00 0.00 C ATOM 771 O CYS A 55 4.008 5.291 -4.905 1.00 0.00 O ATOM 772 CB CYS A 55 0.797 4.305 -5.675 1.00 0.00 C ATOM 773 SG CYS A 55 0.481 6.077 -5.395 1.00 0.00 S ATOM 0 H CYS A 55 1.266 4.300 -3.254 1.00 0.00 H new ATOM 0 HA CYS A 55 2.280 2.773 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.780 4.109 -6.747 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.015 3.728 -5.232 1.00 0.00 H new ATOM 778 N ARG A 56 3.427 4.634 -6.977 1.00 0.00 N ATOM 779 CA ARG A 56 4.486 5.391 -7.633 1.00 0.00 C ATOM 780 C ARG A 56 4.326 6.886 -7.375 1.00 0.00 C ATOM 781 O ARG A 56 5.246 7.544 -6.891 1.00 0.00 O ATOM 782 CB ARG A 56 4.481 5.118 -9.138 1.00 0.00 C ATOM 783 CG ARG A 56 5.441 6.000 -9.920 1.00 0.00 C ATOM 784 CD ARG A 56 6.885 5.575 -9.707 1.00 0.00 C ATOM 785 NE ARG A 56 7.776 6.141 -10.717 1.00 0.00 N ATOM 786 CZ ARG A 56 9.086 6.279 -10.547 1.00 0.00 C ATOM 787 NH1 ARG A 56 9.655 5.894 -9.413 1.00 0.00 N ATOM 788 NH2 ARG A 56 9.830 6.802 -11.513 1.00 0.00 N ATOM 0 H ARG A 56 2.829 4.107 -7.613 1.00 0.00 H new ATOM 0 HA ARG A 56 5.440 5.068 -7.216 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.739 4.073 -9.310 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.471 5.265 -9.522 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.199 5.952 -10.982 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.317 7.038 -9.612 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.213 5.890 -8.716 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.951 4.487 -9.734 1.00 0.00 H new ATOM 0 HE ARG A 56 7.370 6.447 -11.601 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.086 5.491 -8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.661 6.001 -9.285 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.396 7.099 -12.387 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.836 6.908 -11.381 1.00 0.00 H new ATOM 802 N GLN A 57 3.151 7.415 -7.702 1.00 0.00 N ATOM 803 CA GLN A 57 2.871 8.833 -7.507 1.00 0.00 C ATOM 804 C GLN A 57 3.334 9.294 -6.130 1.00 0.00 C ATOM 805 O GLN A 57 3.870 10.393 -5.979 1.00 0.00 O ATOM 806 CB GLN A 57 1.375 9.106 -7.674 1.00 0.00 C ATOM 807 CG GLN A 57 0.915 9.108 -9.123 1.00 0.00 C ATOM 808 CD GLN A 57 1.388 7.887 -9.887 1.00 0.00 C ATOM 809 OE1 GLN A 57 2.422 7.921 -10.555 1.00 0.00 O ATOM 810 NE2 GLN A 57 0.631 6.800 -9.793 1.00 0.00 N ATOM 0 H GLN A 57 2.378 6.883 -8.103 1.00 0.00 H new ATOM 0 HA GLN A 57 3.422 9.394 -8.262 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.813 8.351 -7.124 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.138 10.070 -7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.174 9.152 -9.155 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.285 10.007 -9.617 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.218 6.817 -9.228 1.00 0.00 H new ATOM 0 HE22 GLN A 57 0.899 5.948 -10.286 1.00 0.00 H new ATOM 819 N CYS A 58 3.123 8.449 -5.126 1.00 0.00 N ATOM 820 CA CYS A 58 3.518 8.770 -3.760 1.00 0.00 C ATOM 821 C CYS A 58 5.012 8.539 -3.557 1.00 0.00 C ATOM 822 O CYS A 58 5.682 9.307 -2.866 1.00 0.00 O ATOM 823 CB CYS A 58 2.720 7.925 -2.765 1.00 0.00 C ATOM 824 SG CYS A 58 0.950 8.349 -2.680 1.00 0.00 S ATOM 0 H CYS A 58 2.680 7.536 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 58 3.305 9.824 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.818 6.874 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.158 8.040 -1.774 1.00 0.00 H new ATOM 829 N VAL A 59 5.529 7.476 -4.164 1.00 0.00 N ATOM 830 CA VAL A 59 6.945 7.144 -4.052 1.00 0.00 C ATOM 831 C VAL A 59 7.816 8.244 -4.647 1.00 0.00 C ATOM 832 O VAL A 59 8.668 8.814 -3.964 1.00 0.00 O ATOM 833 CB VAL A 59 7.266 5.813 -4.756 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.758 5.521 -4.691 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.465 4.677 -4.139 1.00 0.00 C ATOM 0 H VAL A 59 4.989 6.829 -4.739 1.00 0.00 H new ATOM 0 HA VAL A 59 7.164 7.046 -2.989 1.00 0.00 H new ATOM 0 HB VAL A 59 6.982 5.899 -5.805 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.966 4.576 -5.194 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.308 6.323 -5.184 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.071 5.454 -3.649 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.705 3.744 -4.649 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.715 4.587 -3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.400 4.884 -4.243 1.00 0.00 H new ATOM 845 N PHE A 60 7.597 8.540 -5.924 1.00 0.00 N ATOM 846 CA PHE A 60 8.363 9.572 -6.612 1.00 0.00 C ATOM 847 C PHE A 60 8.685 10.729 -5.670 1.00 0.00 C ATOM 848 O PHE A 60 9.759 11.325 -5.746 1.00 0.00 O ATOM 849 CB PHE A 60 7.588 10.088 -7.826 1.00 0.00 C ATOM 850 CG PHE A 60 8.436 10.862 -8.794 1.00 0.00 C ATOM 851 CD1 PHE A 60 9.178 10.206 -9.763 1.00 0.00 C ATOM 852 CD2 PHE A 60 8.492 12.245 -8.735 1.00 0.00 C ATOM 853 CE1 PHE A 60 9.960 10.915 -10.656 1.00 0.00 C ATOM 854 CE2 PHE A 60 9.271 12.959 -9.626 1.00 0.00 C ATOM 855 CZ PHE A 60 10.007 12.294 -10.586 1.00 0.00 C ATOM 0 H PHE A 60 6.895 8.079 -6.503 1.00 0.00 H new ATOM 0 HA PHE A 60 9.300 9.130 -6.949 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.138 9.242 -8.346 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.771 10.723 -7.483 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.145 9.128 -9.821 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.921 12.771 -7.985 1.00 0.00 H new ATOM 0 HE1 PHE A 60 10.533 10.392 -11.407 1.00 0.00 H new ATOM 0 HE2 PHE A 60 9.304 14.037 -9.571 1.00 0.00 H new ATOM 0 HZ PHE A 60 10.618 12.851 -11.281 1.00 0.00 H new ATOM 865 N ALA A 61 7.745 11.042 -4.784 1.00 0.00 N ATOM 866 CA ALA A 61 7.927 12.126 -3.827 1.00 0.00 C ATOM 867 C ALA A 61 9.073 11.823 -2.867 1.00 0.00 C ATOM 868 O ALA A 61 10.056 12.563 -2.803 1.00 0.00 O ATOM 869 CB ALA A 61 6.640 12.370 -3.054 1.00 0.00 C ATOM 0 H ALA A 61 6.849 10.560 -4.709 1.00 0.00 H new ATOM 0 HA ALA A 61 8.181 13.029 -4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.791 13.182 -2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.844 12.639 -3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.361 11.464 -2.516 1.00 0.00 H new ATOM 875 N THR A 62 8.941 10.731 -2.120 1.00 0.00 N ATOM 876 CA THR A 62 9.964 10.332 -1.162 1.00 0.00 C ATOM 877 C THR A 62 11.223 9.847 -1.872 1.00 0.00 C ATOM 878 O THR A 62 11.549 8.660 -1.840 1.00 0.00 O ATOM 879 CB THR A 62 9.454 9.219 -0.227 1.00 0.00 C ATOM 880 OG1 THR A 62 10.460 8.893 0.739 1.00 0.00 O ATOM 881 CG2 THR A 62 9.083 7.975 -1.020 1.00 0.00 C ATOM 0 H THR A 62 8.135 10.107 -2.160 1.00 0.00 H new ATOM 0 HA THR A 62 10.203 11.214 -0.568 1.00 0.00 H new ATOM 0 HB THR A 62 8.563 9.583 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 62 10.128 8.186 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 62 8.726 7.203 -0.339 1.00 0.00 H new ATOM 0 HG22 THR A 62 8.298 8.220 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 62 9.960 7.610 -1.555 1.00 0.00 H new ATOM 889 N THR A 63 11.929 10.773 -2.513 1.00 0.00 N ATOM 890 CA THR A 63 13.153 10.440 -3.232 1.00 0.00 C ATOM 891 C THR A 63 14.315 10.228 -2.269 1.00 0.00 C ATOM 892 O THR A 63 14.734 11.152 -1.571 1.00 0.00 O ATOM 893 CB THR A 63 13.530 11.541 -4.240 1.00 0.00 C ATOM 894 OG1 THR A 63 12.412 11.836 -5.085 1.00 0.00 O ATOM 895 CG2 THR A 63 14.716 11.113 -5.091 1.00 0.00 C ATOM 0 H THR A 63 11.674 11.760 -2.549 1.00 0.00 H new ATOM 0 HA THR A 63 12.960 9.514 -3.773 1.00 0.00 H new ATOM 0 HB THR A 63 13.808 12.434 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 63 11.698 11.185 -4.922 1.00 0.00 H new ATOM 0 HG21 THR A 63 14.964 11.907 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 63 15.574 10.918 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 63 14.461 10.207 -5.641 1.00 0.00 H new ATOM 903 N THR A 64 14.835 9.004 -2.236 1.00 0.00 N ATOM 904 CA THR A 64 15.950 8.671 -1.358 1.00 0.00 C ATOM 905 C THR A 64 17.148 9.575 -1.623 1.00 0.00 C ATOM 906 O THR A 64 17.929 9.335 -2.545 1.00 0.00 O ATOM 907 CB THR A 64 16.381 7.203 -1.531 1.00 0.00 C ATOM 908 OG1 THR A 64 15.266 6.334 -1.302 1.00 0.00 O ATOM 909 CG2 THR A 64 17.508 6.853 -0.571 1.00 0.00 C ATOM 0 H THR A 64 14.501 8.228 -2.807 1.00 0.00 H new ATOM 0 HA THR A 64 15.604 8.823 -0.336 1.00 0.00 H new ATOM 0 HB THR A 64 16.740 7.071 -2.552 1.00 0.00 H new ATOM 0 HG1 THR A 64 15.548 5.403 -1.416 1.00 0.00 H new ATOM 0 HG21 THR A 64 17.795 5.811 -0.712 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.366 7.496 -0.767 1.00 0.00 H new ATOM 0 HG23 THR A 64 17.171 7.001 0.455 1.00 0.00 H new ATOM 917 N LYS A 65 17.289 10.617 -0.810 1.00 0.00 N ATOM 918 CA LYS A 65 18.394 11.557 -0.955 1.00 0.00 C ATOM 919 C LYS A 65 19.335 11.479 0.243 1.00 0.00 C ATOM 920 O LYS A 65 19.841 12.498 0.713 1.00 0.00 O ATOM 921 CB LYS A 65 17.860 12.983 -1.106 1.00 0.00 C ATOM 922 CG LYS A 65 17.325 13.289 -2.494 1.00 0.00 C ATOM 923 CD LYS A 65 17.145 14.783 -2.705 1.00 0.00 C ATOM 924 CE LYS A 65 15.767 15.247 -2.258 1.00 0.00 C ATOM 925 NZ LYS A 65 15.752 15.638 -0.822 1.00 0.00 N ATOM 0 H LYS A 65 16.651 10.832 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 65 18.953 11.288 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 65 17.066 13.144 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 65 18.658 13.687 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 65 18.010 12.895 -3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 65 16.370 12.783 -2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 65 17.910 15.325 -2.149 1.00 0.00 H new ATOM 0 HD3 LYS A 65 17.287 15.022 -3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 65 15.453 16.094 -2.868 1.00 0.00 H new ATOM 0 HE3 LYS A 65 15.043 14.449 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 14.895 15.262 -0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.593 15.251 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.757 16.675 -0.745 1.00 0.00 H new ATOM 939 N ARG A 66 19.566 10.265 0.730 1.00 0.00 N ATOM 940 CA ARG A 66 20.447 10.054 1.873 1.00 0.00 C ATOM 941 C ARG A 66 21.693 9.275 1.462 1.00 0.00 C ATOM 942 O ARG A 66 21.602 8.133 1.013 1.00 0.00 O ATOM 943 CB ARG A 66 19.707 9.307 2.984 1.00 0.00 C ATOM 944 CG ARG A 66 20.345 9.466 4.354 1.00 0.00 C ATOM 945 CD ARG A 66 20.003 10.812 4.975 1.00 0.00 C ATOM 946 NE ARG A 66 20.692 11.020 6.245 1.00 0.00 N ATOM 947 CZ ARG A 66 20.289 11.887 7.167 1.00 0.00 C ATOM 948 NH1 ARG A 66 19.205 12.622 6.961 1.00 0.00 N ATOM 949 NH2 ARG A 66 20.970 12.019 8.298 1.00 0.00 N ATOM 0 H ARG A 66 19.155 9.412 0.351 1.00 0.00 H new ATOM 0 HA ARG A 66 20.757 11.030 2.246 1.00 0.00 H new ATOM 0 HB2 ARG A 66 18.678 9.665 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 66 19.666 8.247 2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 66 20.005 8.665 5.010 1.00 0.00 H new ATOM 0 HG3 ARG A 66 21.427 9.369 4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 66 20.272 11.609 4.282 1.00 0.00 H new ATOM 0 HD3 ARG A 66 18.926 10.875 5.132 1.00 0.00 H new ATOM 0 HE ARG A 66 21.529 10.469 6.435 1.00 0.00 H new ATOM 0 HH11 ARG A 66 18.679 12.522 6.093 1.00 0.00 H new ATOM 0 HH12 ARG A 66 18.897 13.287 7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 66 21.804 11.454 8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.660 12.685 9.005 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -4.423 -4.354 -12.221 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.457 6.573 -3.312 1.00 0.00 ZN