USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 436 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 Single : A 1 ARG N :NH3+ -141:sc= 0.217 (180deg=-0.275) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 146:sc= -0.246 (180deg=-1.72!) USER MOD Single : A 16 SER OG : rot -50:sc= 1.17 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -3 K(o=-3,f=-4.1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00857 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.347 F(o=-1.1,f=-0.35) USER MOD Single : A 27 HIS : no HD1:sc= -0.449 X(o=-0.45,f=-0.83) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 109:sc= 1.31 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -150:sc= -0.279 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 120:sc= -1.84 USER MOD Single : A 46 TYR OH : rot 180:sc= -1.41! USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 121:sc= 1.22 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 75:sc= 0.0221 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.088 -13.832 -1.809 1.00 0.00 N ATOM 2 CA ARG A 1 8.896 -12.591 -1.683 1.00 0.00 C ATOM 3 C ARG A 1 8.046 -11.426 -1.186 1.00 0.00 C ATOM 4 O ARG A 1 6.964 -11.165 -1.714 1.00 0.00 O ATOM 5 CB ARG A 1 9.499 -12.261 -3.051 1.00 0.00 C ATOM 6 CG ARG A 1 10.936 -11.772 -2.979 1.00 0.00 C ATOM 7 CD ARG A 1 11.840 -12.795 -2.309 1.00 0.00 C ATOM 8 NE ARG A 1 13.245 -12.588 -2.645 1.00 0.00 N ATOM 9 CZ ARG A 1 13.773 -12.869 -3.834 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.015 -13.370 -4.802 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.062 -12.648 -4.057 1.00 0.00 N ATOM 0 H1 ARG A 1 8.653 -14.647 -1.497 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.237 -13.754 -1.217 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.808 -13.965 -2.802 1.00 0.00 H new ATOM 0 HA ARG A 1 9.688 -12.753 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.457 -13.149 -3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.888 -11.498 -3.534 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.302 -11.565 -3.985 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.975 -10.833 -2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.714 -12.737 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.539 -13.798 -2.612 1.00 0.00 H new ATOM 0 HE ARG A 1 13.859 -12.205 -1.926 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.023 -13.541 -4.636 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.424 -13.584 -5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.649 -12.263 -3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.466 -12.864 -4.968 1.00 0.00 H new ATOM 27 N ASP A 2 8.540 -10.729 -0.167 1.00 0.00 N ATOM 28 CA ASP A 2 7.825 -9.592 0.400 1.00 0.00 C ATOM 29 C ASP A 2 7.545 -8.538 -0.666 1.00 0.00 C ATOM 30 O ASP A 2 7.942 -8.688 -1.821 1.00 0.00 O ATOM 31 CB ASP A 2 8.632 -8.967 1.540 1.00 0.00 C ATOM 32 CG ASP A 2 8.299 -9.580 2.887 1.00 0.00 C ATOM 33 OD1 ASP A 2 8.180 -10.821 2.962 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.160 -8.819 3.868 1.00 0.00 O ATOM 0 H ASP A 2 9.433 -10.932 0.283 1.00 0.00 H new ATOM 0 HA ASP A 2 6.875 -9.956 0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.696 -9.092 1.340 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.438 -7.895 1.574 1.00 0.00 H new ATOM 39 N GLY A 3 6.861 -7.471 -0.268 1.00 0.00 N ATOM 40 CA GLY A 3 6.544 -6.406 -1.197 1.00 0.00 C ATOM 41 C GLY A 3 7.046 -5.060 -0.721 1.00 0.00 C ATOM 42 O GLY A 3 6.270 -4.112 -0.588 1.00 0.00 O ATOM 0 H GLY A 3 6.521 -7.326 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.983 -6.632 -2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.464 -6.359 -1.338 1.00 0.00 H new ATOM 46 N TYR A 4 8.349 -4.976 -0.465 1.00 0.00 N ATOM 47 CA TYR A 4 8.957 -3.736 -0.003 1.00 0.00 C ATOM 48 C TYR A 4 10.112 -3.301 -0.911 1.00 0.00 C ATOM 49 O TYR A 4 11.111 -2.770 -0.430 1.00 0.00 O ATOM 50 CB TYR A 4 9.468 -3.901 1.430 1.00 0.00 C ATOM 51 CG TYR A 4 9.758 -2.591 2.126 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.726 -1.790 2.596 1.00 0.00 C ATOM 53 CD2 TYR A 4 11.064 -2.154 2.313 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.985 -0.590 3.233 1.00 0.00 C ATOM 55 CE2 TYR A 4 11.332 -0.956 2.950 1.00 0.00 C ATOM 56 CZ TYR A 4 10.289 -0.178 3.407 1.00 0.00 C ATOM 57 OH TYR A 4 10.552 1.015 4.040 1.00 0.00 O ATOM 0 H TYR A 4 9.002 -5.753 -0.570 1.00 0.00 H new ATOM 0 HA TYR A 4 8.190 -2.963 -0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.728 -4.454 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.376 -4.503 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.703 -2.110 2.462 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.883 -2.760 1.955 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.170 0.021 3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.353 -0.631 3.089 1.00 0.00 H new ATOM 0 HH TYR A 4 11.521 1.156 4.082 1.00 0.00 H new ATOM 67 N PRO A 5 9.997 -3.509 -2.237 1.00 0.00 N ATOM 68 CA PRO A 5 11.045 -3.113 -3.181 1.00 0.00 C ATOM 69 C PRO A 5 11.072 -1.604 -3.394 1.00 0.00 C ATOM 70 O PRO A 5 12.110 -1.029 -3.721 1.00 0.00 O ATOM 71 CB PRO A 5 10.642 -3.827 -4.471 1.00 0.00 C ATOM 72 CG PRO A 5 9.160 -3.937 -4.384 1.00 0.00 C ATOM 73 CD PRO A 5 8.845 -4.128 -2.925 1.00 0.00 C ATOM 0 HA PRO A 5 12.043 -3.375 -2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.948 -3.261 -5.351 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.110 -4.809 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.678 -3.040 -4.773 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.795 -4.777 -4.975 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.907 -3.645 -2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.746 -5.183 -2.671 1.00 0.00 H new ATOM 81 N LEU A 6 9.912 -0.976 -3.206 1.00 0.00 N ATOM 82 CA LEU A 6 9.764 0.468 -3.372 1.00 0.00 C ATOM 83 C LEU A 6 10.544 0.973 -4.588 1.00 0.00 C ATOM 84 O LEU A 6 11.622 1.551 -4.456 1.00 0.00 O ATOM 85 CB LEU A 6 10.190 1.203 -2.089 1.00 0.00 C ATOM 86 CG LEU A 6 11.682 1.144 -1.735 1.00 0.00 C ATOM 87 CD1 LEU A 6 12.082 2.368 -0.927 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.996 -0.129 -0.961 1.00 0.00 C ATOM 0 H LEU A 6 9.052 -1.452 -2.935 1.00 0.00 H new ATOM 0 HA LEU A 6 8.711 0.682 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.902 2.250 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.624 0.790 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 6 12.257 1.135 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.143 2.312 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.891 3.268 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.499 2.403 -0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.058 -0.154 -0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.413 -0.148 -0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.742 -0.997 -1.570 1.00 0.00 H new ATOM 100 N ALA A 7 9.979 0.743 -5.778 1.00 0.00 N ATOM 101 CA ALA A 7 10.602 1.161 -7.038 1.00 0.00 C ATOM 102 C ALA A 7 11.364 2.470 -6.890 1.00 0.00 C ATOM 103 O ALA A 7 12.578 2.475 -6.684 1.00 0.00 O ATOM 104 CB ALA A 7 9.543 1.281 -8.123 1.00 0.00 C ATOM 0 H ALA A 7 9.085 0.266 -5.895 1.00 0.00 H new ATOM 0 HA ALA A 7 11.326 0.398 -7.322 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.012 1.592 -9.056 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.057 0.316 -8.265 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.800 2.021 -7.826 1.00 0.00 H new ATOM 110 N SER A 8 10.646 3.574 -6.990 1.00 0.00 N ATOM 111 CA SER A 8 11.253 4.885 -6.859 1.00 0.00 C ATOM 112 C SER A 8 11.683 5.117 -5.415 1.00 0.00 C ATOM 113 O SER A 8 11.802 4.171 -4.636 1.00 0.00 O ATOM 114 CB SER A 8 10.277 5.972 -7.321 1.00 0.00 C ATOM 115 OG SER A 8 10.748 6.616 -8.492 1.00 0.00 O ATOM 0 H SER A 8 9.641 3.588 -7.162 1.00 0.00 H new ATOM 0 HA SER A 8 12.137 4.933 -7.494 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.300 5.530 -7.514 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.143 6.707 -6.527 1.00 0.00 H new ATOM 0 HG SER A 8 10.107 7.304 -8.767 1.00 0.00 H new ATOM 121 N ASN A 9 11.927 6.370 -5.062 1.00 0.00 N ATOM 122 CA ASN A 9 12.357 6.706 -3.710 1.00 0.00 C ATOM 123 C ASN A 9 11.231 6.510 -2.697 1.00 0.00 C ATOM 124 O ASN A 9 10.626 7.475 -2.229 1.00 0.00 O ATOM 125 CB ASN A 9 12.865 8.148 -3.656 1.00 0.00 C ATOM 126 CG ASN A 9 14.361 8.245 -3.884 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.897 7.659 -4.824 1.00 0.00 O ATOM 128 ND2 ASN A 9 15.044 8.988 -3.020 1.00 0.00 N ATOM 0 H ASN A 9 11.836 7.169 -5.689 1.00 0.00 H new ATOM 0 HA ASN A 9 13.169 6.029 -3.445 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.347 8.741 -4.409 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.620 8.580 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 9 16.054 9.090 -3.122 1.00 0.00 H new ATOM 0 HD22 ASN A 9 14.559 9.456 -2.255 1.00 0.00 H new ATOM 135 N GLY A 10 10.972 5.254 -2.349 1.00 0.00 N ATOM 136 CA GLY A 10 9.939 4.944 -1.377 1.00 0.00 C ATOM 137 C GLY A 10 8.536 5.253 -1.867 1.00 0.00 C ATOM 138 O GLY A 10 7.902 6.196 -1.393 1.00 0.00 O ATOM 0 H GLY A 10 11.461 4.442 -2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.000 3.887 -1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.129 5.508 -0.464 1.00 0.00 H new ATOM 142 N CYS A 11 8.044 4.446 -2.799 1.00 0.00 N ATOM 143 CA CYS A 11 6.700 4.631 -3.334 1.00 0.00 C ATOM 144 C CYS A 11 6.313 3.474 -4.253 1.00 0.00 C ATOM 145 O CYS A 11 6.908 3.290 -5.315 1.00 0.00 O ATOM 146 CB CYS A 11 6.592 5.952 -4.093 1.00 0.00 C ATOM 147 SG CYS A 11 7.845 6.171 -5.394 1.00 0.00 S ATOM 0 H CYS A 11 8.554 3.659 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 11 6.011 4.653 -2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.602 6.019 -4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.675 6.774 -3.382 1.00 0.00 H new ATOM 152 N LYS A 12 5.313 2.698 -3.843 1.00 0.00 N ATOM 153 CA LYS A 12 4.852 1.562 -4.636 1.00 0.00 C ATOM 154 C LYS A 12 3.436 1.793 -5.157 1.00 0.00 C ATOM 155 O LYS A 12 3.245 2.185 -6.309 1.00 0.00 O ATOM 156 CB LYS A 12 4.892 0.277 -3.807 1.00 0.00 C ATOM 157 CG LYS A 12 6.295 -0.218 -3.507 1.00 0.00 C ATOM 158 CD LYS A 12 6.263 -1.507 -2.701 1.00 0.00 C ATOM 159 CE LYS A 12 5.556 -2.622 -3.456 1.00 0.00 C ATOM 160 NZ LYS A 12 4.350 -3.105 -2.731 1.00 0.00 N ATOM 0 H LYS A 12 4.807 2.835 -2.968 1.00 0.00 H new ATOM 0 HA LYS A 12 5.523 1.460 -5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.368 0.447 -2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.348 -0.504 -4.338 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.833 -0.383 -4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.843 0.546 -2.955 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.282 -1.815 -2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.756 -1.331 -1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.267 -2.265 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.246 -3.452 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.620 -3.382 -3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.603 -3.926 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.983 -2.345 -2.123 1.00 0.00 H new ATOM 174 N PHE A 13 2.446 1.544 -4.303 1.00 0.00 N ATOM 175 CA PHE A 13 1.050 1.721 -4.678 1.00 0.00 C ATOM 176 C PHE A 13 0.475 2.994 -4.041 1.00 0.00 C ATOM 177 O PHE A 13 1.216 3.937 -3.765 1.00 0.00 O ATOM 178 CB PHE A 13 0.243 0.481 -4.276 1.00 0.00 C ATOM 179 CG PHE A 13 0.733 -0.786 -4.919 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.647 -0.959 -6.292 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.278 -1.803 -4.152 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.096 -2.123 -6.886 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.728 -2.969 -4.740 1.00 0.00 C ATOM 184 CZ PHE A 13 1.637 -3.129 -6.110 1.00 0.00 C ATOM 0 H PHE A 13 2.587 1.219 -3.347 1.00 0.00 H new ATOM 0 HA PHE A 13 0.983 1.838 -5.760 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.281 0.368 -3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.802 0.635 -4.544 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.225 -0.176 -6.904 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.352 -1.683 -3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.024 -2.246 -7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.150 -3.754 -4.130 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.988 -4.039 -6.573 1.00 0.00 H new ATOM 194 N GLY A 14 -0.840 3.028 -3.828 1.00 0.00 N ATOM 195 CA GLY A 14 -1.472 4.202 -3.250 1.00 0.00 C ATOM 196 C GLY A 14 -0.968 4.552 -1.858 1.00 0.00 C ATOM 197 O GLY A 14 0.214 4.389 -1.555 1.00 0.00 O ATOM 0 H GLY A 14 -1.478 2.263 -4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.307 5.053 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.549 4.038 -3.205 1.00 0.00 H new ATOM 201 N CYS A 15 -1.877 5.055 -1.021 1.00 0.00 N ATOM 202 CA CYS A 15 -1.548 5.460 0.345 1.00 0.00 C ATOM 203 C CYS A 15 -0.661 6.711 0.341 1.00 0.00 C ATOM 204 O CYS A 15 -1.078 7.760 -0.150 1.00 0.00 O ATOM 205 CB CYS A 15 -0.915 4.297 1.127 1.00 0.00 C ATOM 206 SG CYS A 15 -2.118 3.061 1.711 1.00 0.00 S ATOM 0 H CYS A 15 -2.857 5.192 -1.270 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.471 5.722 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.180 3.803 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.376 4.699 1.985 1.00 0.00 H new ATOM 211 N SER A 16 0.545 6.616 0.888 1.00 0.00 N ATOM 212 CA SER A 16 1.450 7.759 0.937 1.00 0.00 C ATOM 213 C SER A 16 0.827 8.918 1.715 1.00 0.00 C ATOM 214 O SER A 16 1.269 10.060 1.597 1.00 0.00 O ATOM 215 CB SER A 16 1.803 8.215 -0.480 1.00 0.00 C ATOM 216 OG SER A 16 2.648 9.353 -0.455 1.00 0.00 O ATOM 0 H SER A 16 0.919 5.762 1.303 1.00 0.00 H new ATOM 0 HA SER A 16 2.359 7.448 1.451 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.297 7.403 -1.014 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.890 8.448 -1.028 1.00 0.00 H new ATOM 0 HG SER A 16 2.263 10.034 0.136 1.00 0.00 H new ATOM 222 N GLY A 17 -0.198 8.615 2.517 1.00 0.00 N ATOM 223 CA GLY A 17 -0.867 9.637 3.311 1.00 0.00 C ATOM 224 C GLY A 17 -1.040 10.952 2.574 1.00 0.00 C ATOM 225 O GLY A 17 -1.934 11.091 1.740 1.00 0.00 O ATOM 0 H GLY A 17 -0.577 7.675 2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.846 9.268 3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.295 9.812 4.222 1.00 0.00 H new ATOM 229 N LEU A 18 -0.182 11.917 2.892 1.00 0.00 N ATOM 230 CA LEU A 18 -0.238 13.237 2.262 1.00 0.00 C ATOM 231 C LEU A 18 -0.139 13.127 0.741 1.00 0.00 C ATOM 232 O LEU A 18 0.939 13.266 0.164 1.00 0.00 O ATOM 233 CB LEU A 18 0.873 14.166 2.789 1.00 0.00 C ATOM 234 CG LEU A 18 2.125 13.498 3.386 1.00 0.00 C ATOM 235 CD1 LEU A 18 1.883 13.097 4.835 1.00 0.00 C ATOM 236 CD2 LEU A 18 2.570 12.295 2.557 1.00 0.00 C ATOM 0 H LEU A 18 0.562 11.812 3.582 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.203 13.671 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.192 14.810 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.439 14.813 3.552 1.00 0.00 H new ATOM 0 HG LEU A 18 2.932 14.230 3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.780 12.627 5.237 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.643 13.983 5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.052 12.393 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.456 11.849 3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.768 11.557 2.527 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.804 12.619 1.543 1.00 0.00 H new ATOM 248 N GLY A 19 -1.275 12.883 0.096 1.00 0.00 N ATOM 249 CA GLY A 19 -1.295 12.762 -1.348 1.00 0.00 C ATOM 250 C GLY A 19 -2.695 12.874 -1.922 1.00 0.00 C ATOM 251 O GLY A 19 -3.621 13.306 -1.237 1.00 0.00 O ATOM 0 H GLY A 19 -2.182 12.767 0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.665 13.538 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.864 11.803 -1.635 1.00 0.00 H new ATOM 255 N GLU A 20 -2.847 12.484 -3.182 1.00 0.00 N ATOM 256 CA GLU A 20 -4.141 12.543 -3.851 1.00 0.00 C ATOM 257 C GLU A 20 -4.983 11.313 -3.521 1.00 0.00 C ATOM 258 O GLU A 20 -4.664 10.555 -2.605 1.00 0.00 O ATOM 259 CB GLU A 20 -3.947 12.659 -5.366 1.00 0.00 C ATOM 260 CG GLU A 20 -4.443 13.976 -5.941 1.00 0.00 C ATOM 261 CD GLU A 20 -3.774 15.179 -5.304 1.00 0.00 C ATOM 262 OE1 GLU A 20 -2.691 15.008 -4.707 1.00 0.00 O ATOM 263 OE2 GLU A 20 -4.333 16.290 -5.404 1.00 0.00 O ATOM 0 H GLU A 20 -2.089 12.123 -3.762 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.671 13.425 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.888 12.546 -5.599 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.470 11.838 -5.855 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.261 13.990 -7.016 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.521 14.047 -5.799 1.00 0.00 H new ATOM 270 N ASN A 21 -6.061 11.123 -4.276 1.00 0.00 N ATOM 271 CA ASN A 21 -6.952 9.989 -4.072 1.00 0.00 C ATOM 272 C ASN A 21 -6.300 8.698 -4.553 1.00 0.00 C ATOM 273 O ASN A 21 -6.512 8.268 -5.687 1.00 0.00 O ATOM 274 CB ASN A 21 -8.275 10.214 -4.807 1.00 0.00 C ATOM 275 CG ASN A 21 -9.343 10.802 -3.909 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.425 10.234 -3.757 1.00 0.00 O ATOM 277 ND2 ASN A 21 -9.045 11.947 -3.305 1.00 0.00 N ATOM 0 H ASN A 21 -6.338 11.743 -5.037 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.151 9.899 -3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.108 10.881 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.627 9.266 -5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.725 12.390 -2.687 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.136 12.383 -3.459 1.00 0.00 H new ATOM 284 N ASN A 22 -5.506 8.086 -3.683 1.00 0.00 N ATOM 285 CA ASN A 22 -4.815 6.844 -4.017 1.00 0.00 C ATOM 286 C ASN A 22 -5.196 5.709 -3.058 1.00 0.00 C ATOM 287 O ASN A 22 -4.330 4.973 -2.590 1.00 0.00 O ATOM 288 CB ASN A 22 -3.299 7.059 -3.988 1.00 0.00 C ATOM 289 CG ASN A 22 -2.892 8.417 -4.531 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.276 8.797 -5.636 1.00 0.00 O ATOM 291 ND2 ASN A 22 -2.112 9.156 -3.752 1.00 0.00 N ATOM 0 H ASN A 22 -5.324 8.429 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.124 6.555 -5.022 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.941 6.959 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.814 6.278 -4.573 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.808 10.078 -4.063 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.817 8.801 -2.842 1.00 0.00 H new ATOM 298 N PRO A 23 -6.497 5.544 -2.747 1.00 0.00 N ATOM 299 CA PRO A 23 -6.961 4.487 -1.843 1.00 0.00 C ATOM 300 C PRO A 23 -7.103 3.135 -2.541 1.00 0.00 C ATOM 301 O PRO A 23 -7.223 2.099 -1.889 1.00 0.00 O ATOM 302 CB PRO A 23 -8.329 4.999 -1.409 1.00 0.00 C ATOM 303 CG PRO A 23 -8.832 5.732 -2.604 1.00 0.00 C ATOM 304 CD PRO A 23 -7.621 6.366 -3.241 1.00 0.00 C ATOM 0 HA PRO A 23 -6.262 4.309 -1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.993 4.180 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.254 5.654 -0.541 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.328 5.053 -3.298 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.564 6.488 -2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.684 6.346 -4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.514 7.410 -2.947 1.00 0.00 H new ATOM 312 N THR A 24 -7.106 3.157 -3.871 1.00 0.00 N ATOM 313 CA THR A 24 -7.251 1.938 -4.663 1.00 0.00 C ATOM 314 C THR A 24 -6.177 0.904 -4.329 1.00 0.00 C ATOM 315 O THR A 24 -6.336 -0.279 -4.630 1.00 0.00 O ATOM 316 CB THR A 24 -7.203 2.273 -6.154 1.00 0.00 C ATOM 317 OG1 THR A 24 -7.951 3.444 -6.429 1.00 0.00 O ATOM 318 CG2 THR A 24 -7.745 1.166 -7.033 1.00 0.00 C ATOM 0 H THR A 24 -7.009 4.008 -4.425 1.00 0.00 H new ATOM 0 HA THR A 24 -8.218 1.501 -4.414 1.00 0.00 H new ATOM 0 HB THR A 24 -6.147 2.415 -6.385 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.907 3.643 -7.388 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.682 1.468 -8.078 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.158 0.260 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.786 0.972 -6.773 1.00 0.00 H new ATOM 326 N CYS A 25 -5.081 1.347 -3.714 1.00 0.00 N ATOM 327 CA CYS A 25 -3.988 0.444 -3.356 1.00 0.00 C ATOM 328 C CYS A 25 -4.511 -0.820 -2.673 1.00 0.00 C ATOM 329 O CYS A 25 -3.921 -1.894 -2.795 1.00 0.00 O ATOM 330 CB CYS A 25 -2.976 1.162 -2.452 1.00 0.00 C ATOM 331 SG CYS A 25 -3.320 1.044 -0.664 1.00 0.00 S ATOM 0 H CYS A 25 -4.927 2.321 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.487 0.143 -4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.985 0.751 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.944 2.215 -2.732 1.00 0.00 H new ATOM 336 N ASN A 26 -5.621 -0.680 -1.954 1.00 0.00 N ATOM 337 CA ASN A 26 -6.224 -1.806 -1.250 1.00 0.00 C ATOM 338 C ASN A 26 -6.534 -2.951 -2.209 1.00 0.00 C ATOM 339 O ASN A 26 -5.948 -4.030 -2.113 1.00 0.00 O ATOM 340 CB ASN A 26 -7.504 -1.361 -0.538 1.00 0.00 C ATOM 341 CG ASN A 26 -7.270 -0.188 0.394 1.00 0.00 C ATOM 342 OD1 ASN A 26 -8.088 0.849 0.256 1.00 0.00 O flip ATOM 343 ND2 ASN A 26 -6.367 -0.214 1.229 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.121 0.202 -1.844 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.508 -2.163 -0.510 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.253 -1.087 -1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.910 -2.198 0.031 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.762 -1.032 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.224 0.582 1.850 1.00 0.00 H new ATOM 350 N HIS A 27 -7.460 -2.711 -3.130 1.00 0.00 N ATOM 351 CA HIS A 27 -7.851 -3.724 -4.105 1.00 0.00 C ATOM 352 C HIS A 27 -6.669 -4.128 -4.981 1.00 0.00 C ATOM 353 O HIS A 27 -6.551 -5.285 -5.384 1.00 0.00 O ATOM 354 CB HIS A 27 -8.993 -3.206 -4.982 1.00 0.00 C ATOM 355 CG HIS A 27 -10.073 -2.510 -4.212 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.334 -2.768 -2.883 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.960 -1.560 -4.591 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.336 -2.007 -2.478 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.732 -1.265 -3.495 1.00 0.00 N ATOM 0 H HIS A 27 -7.955 -1.824 -3.223 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.190 -4.603 -3.557 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.587 -2.519 -5.724 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.429 -4.043 -5.528 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.044 -1.117 -5.572 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.759 -1.995 -1.484 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.490 -0.582 -3.471 1.00 0.00 H new ATOM 368 N VAL A 28 -5.797 -3.167 -5.274 1.00 0.00 N ATOM 369 CA VAL A 28 -4.625 -3.420 -6.107 1.00 0.00 C ATOM 370 C VAL A 28 -3.879 -4.676 -5.656 1.00 0.00 C ATOM 371 O VAL A 28 -3.871 -5.687 -6.358 1.00 0.00 O ATOM 372 CB VAL A 28 -3.659 -2.214 -6.093 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.387 -2.524 -6.872 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.349 -0.981 -6.659 1.00 0.00 C ATOM 0 H VAL A 28 -5.880 -2.205 -4.946 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.986 -3.574 -7.124 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.377 -2.013 -5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.725 -1.659 -6.846 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.884 -3.380 -6.422 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.641 -2.756 -7.906 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.658 -0.138 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.660 -1.177 -7.685 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.224 -0.744 -6.054 1.00 0.00 H new ATOM 384 N CYS A 29 -3.254 -4.606 -4.486 1.00 0.00 N ATOM 385 CA CYS A 29 -2.505 -5.739 -3.954 1.00 0.00 C ATOM 386 C CYS A 29 -3.429 -6.917 -3.660 1.00 0.00 C ATOM 387 O CYS A 29 -3.027 -8.076 -3.768 1.00 0.00 O ATOM 388 CB CYS A 29 -1.757 -5.336 -2.681 1.00 0.00 C ATOM 389 SG CYS A 29 -0.819 -6.696 -1.911 1.00 0.00 S ATOM 0 H CYS A 29 -3.251 -3.779 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.783 -6.046 -4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.071 -4.523 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.474 -4.948 -1.958 1.00 0.00 H new ATOM 394 N GLU A 30 -4.664 -6.614 -3.277 1.00 0.00 N ATOM 395 CA GLU A 30 -5.642 -7.647 -2.955 1.00 0.00 C ATOM 396 C GLU A 30 -6.249 -8.273 -4.212 1.00 0.00 C ATOM 397 O GLU A 30 -7.104 -9.154 -4.115 1.00 0.00 O ATOM 398 CB GLU A 30 -6.753 -7.065 -2.079 1.00 0.00 C ATOM 399 CG GLU A 30 -7.218 -8.007 -0.981 1.00 0.00 C ATOM 400 CD GLU A 30 -7.128 -7.384 0.399 1.00 0.00 C ATOM 401 OE1 GLU A 30 -7.933 -6.475 0.694 1.00 0.00 O ATOM 402 OE2 GLU A 30 -6.252 -7.805 1.184 1.00 0.00 O ATOM 0 H GLU A 30 -5.012 -5.660 -3.182 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.118 -8.433 -2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.400 -6.139 -1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.604 -6.807 -2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.249 -8.304 -1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.614 -8.914 -1.006 1.00 0.00 H new ATOM 409 N LYS A 31 -5.820 -7.820 -5.388 1.00 0.00 N ATOM 410 CA LYS A 31 -6.351 -8.354 -6.639 1.00 0.00 C ATOM 411 C LYS A 31 -5.244 -8.654 -7.647 1.00 0.00 C ATOM 412 O LYS A 31 -4.893 -9.812 -7.870 1.00 0.00 O ATOM 413 CB LYS A 31 -7.357 -7.375 -7.247 1.00 0.00 C ATOM 414 CG LYS A 31 -8.659 -7.277 -6.467 1.00 0.00 C ATOM 415 CD LYS A 31 -9.868 -7.263 -7.390 1.00 0.00 C ATOM 416 CE LYS A 31 -10.664 -8.554 -7.291 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.369 -9.478 -8.421 1.00 0.00 N ATOM 0 H LYS A 31 -5.114 -7.092 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.852 -9.294 -6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.901 -6.386 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.578 -7.682 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.736 -8.119 -5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.653 -6.371 -5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.510 -6.419 -7.137 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.539 -7.116 -8.419 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.435 -9.050 -6.348 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.729 -8.323 -7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.932 -10.346 -8.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.611 -9.015 -9.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.357 -9.719 -8.417 1.00 0.00 H new ATOM 431 N LYS A 32 -4.713 -7.606 -8.270 1.00 0.00 N ATOM 432 CA LYS A 32 -3.663 -7.764 -9.273 1.00 0.00 C ATOM 433 C LYS A 32 -2.413 -8.404 -8.685 1.00 0.00 C ATOM 434 O LYS A 32 -1.689 -9.118 -9.379 1.00 0.00 O ATOM 435 CB LYS A 32 -3.315 -6.413 -9.899 1.00 0.00 C ATOM 436 CG LYS A 32 -2.753 -5.414 -8.903 1.00 0.00 C ATOM 437 CD LYS A 32 -1.849 -4.398 -9.584 1.00 0.00 C ATOM 438 CE LYS A 32 -2.637 -3.190 -10.068 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.750 -2.149 -10.658 1.00 0.00 N ATOM 0 H LYS A 32 -4.991 -6.640 -8.099 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.047 -8.430 -10.046 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.589 -6.567 -10.697 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.209 -5.993 -10.359 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.572 -4.897 -8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.192 -5.943 -8.132 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.074 -4.074 -8.889 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.344 -4.867 -10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.368 -3.508 -10.811 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.194 -2.762 -9.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.325 -1.343 -10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.068 -1.827 -9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.237 -2.549 -11.469 1.00 0.00 H new ATOM 453 N ALA A 33 -2.169 -8.162 -7.406 1.00 0.00 N ATOM 454 CA ALA A 33 -1.011 -8.739 -6.740 1.00 0.00 C ATOM 455 C ALA A 33 -1.417 -9.993 -5.976 1.00 0.00 C ATOM 456 O ALA A 33 -0.572 -10.721 -5.456 1.00 0.00 O ATOM 457 CB ALA A 33 -0.369 -7.724 -5.808 1.00 0.00 C ATOM 0 H ALA A 33 -2.753 -7.574 -6.812 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.275 -9.016 -7.495 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.495 -8.174 -5.319 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.049 -6.854 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.092 -7.415 -5.053 1.00 0.00 H new ATOM 463 N GLY A 34 -2.727 -10.244 -5.930 1.00 0.00 N ATOM 464 CA GLY A 34 -3.252 -11.410 -5.253 1.00 0.00 C ATOM 465 C GLY A 34 -2.590 -11.675 -3.912 1.00 0.00 C ATOM 466 O GLY A 34 -2.104 -12.778 -3.661 1.00 0.00 O ATOM 0 H GLY A 34 -3.437 -9.649 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.324 -11.282 -5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.122 -12.283 -5.893 1.00 0.00 H new ATOM 470 N SER A 35 -2.568 -10.662 -3.051 1.00 0.00 N ATOM 471 CA SER A 35 -1.958 -10.795 -1.732 1.00 0.00 C ATOM 472 C SER A 35 -2.927 -10.359 -0.635 1.00 0.00 C ATOM 473 O SER A 35 -4.126 -10.222 -0.875 1.00 0.00 O ATOM 474 CB SER A 35 -0.670 -9.970 -1.653 1.00 0.00 C ATOM 475 OG SER A 35 -0.348 -9.401 -2.911 1.00 0.00 O ATOM 0 H SER A 35 -2.965 -9.742 -3.242 1.00 0.00 H new ATOM 0 HA SER A 35 -1.715 -11.846 -1.578 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.786 -9.179 -0.912 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.151 -10.603 -1.317 1.00 0.00 H new ATOM 0 HG SER A 35 -0.492 -8.432 -2.878 1.00 0.00 H new ATOM 481 N ASP A 36 -2.401 -10.144 0.568 1.00 0.00 N ATOM 482 CA ASP A 36 -3.226 -9.728 1.696 1.00 0.00 C ATOM 483 C ASP A 36 -2.393 -9.013 2.759 1.00 0.00 C ATOM 484 O ASP A 36 -2.805 -7.983 3.293 1.00 0.00 O ATOM 485 CB ASP A 36 -3.929 -10.941 2.312 1.00 0.00 C ATOM 486 CG ASP A 36 -5.438 -10.794 2.318 1.00 0.00 C ATOM 487 OD1 ASP A 36 -5.929 -9.729 2.746 1.00 0.00 O ATOM 488 OD2 ASP A 36 -6.129 -11.746 1.895 1.00 0.00 O ATOM 0 H ASP A 36 -1.410 -10.251 0.785 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.974 -9.028 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.656 -11.837 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.576 -11.082 3.334 1.00 0.00 H new ATOM 493 N TYR A 37 -1.226 -9.569 3.068 1.00 0.00 N ATOM 494 CA TYR A 37 -0.344 -8.985 4.074 1.00 0.00 C ATOM 495 C TYR A 37 0.382 -7.756 3.533 1.00 0.00 C ATOM 496 O TYR A 37 1.276 -7.868 2.692 1.00 0.00 O ATOM 497 CB TYR A 37 0.672 -10.024 4.556 1.00 0.00 C ATOM 498 CG TYR A 37 0.731 -10.156 6.062 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.148 -9.094 6.855 1.00 0.00 C ATOM 500 CD2 TYR A 37 0.369 -11.341 6.689 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.202 -9.211 8.231 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.421 -11.465 8.065 1.00 0.00 C ATOM 503 CZ TYR A 37 0.838 -10.397 8.831 1.00 0.00 C ATOM 504 OH TYR A 37 0.891 -10.517 10.201 1.00 0.00 O ATOM 0 H TYR A 37 -0.869 -10.422 2.637 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.961 -8.669 4.915 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.422 -10.993 4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.660 -9.754 4.184 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.434 -8.163 6.389 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.042 -12.179 6.092 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.528 -8.376 8.834 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.136 -12.394 8.537 1.00 0.00 H new ATOM 0 HH TYR A 37 0.601 -11.416 10.462 1.00 0.00 H new ATOM 514 N GLY A 38 -0.009 -6.583 4.024 1.00 0.00 N ATOM 515 CA GLY A 38 0.615 -5.349 3.584 1.00 0.00 C ATOM 516 C GLY A 38 0.515 -4.244 4.619 1.00 0.00 C ATOM 517 O GLY A 38 -0.316 -4.307 5.524 1.00 0.00 O ATOM 0 H GLY A 38 -0.747 -6.466 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.665 -5.537 3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.145 -5.018 2.658 1.00 0.00 H new ATOM 521 N TYR A 39 1.356 -3.222 4.479 1.00 0.00 N ATOM 522 CA TYR A 39 1.346 -2.094 5.406 1.00 0.00 C ATOM 523 C TYR A 39 1.143 -0.782 4.655 1.00 0.00 C ATOM 524 O TYR A 39 1.699 -0.579 3.576 1.00 0.00 O ATOM 525 CB TYR A 39 2.644 -2.036 6.223 1.00 0.00 C ATOM 526 CG TYR A 39 3.867 -2.551 5.493 1.00 0.00 C ATOM 527 CD1 TYR A 39 4.049 -3.911 5.281 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.843 -1.677 5.022 1.00 0.00 C ATOM 529 CE1 TYR A 39 5.166 -4.388 4.623 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.963 -2.146 4.360 1.00 0.00 C ATOM 531 CZ TYR A 39 6.118 -3.503 4.164 1.00 0.00 C ATOM 532 OH TYR A 39 7.229 -3.978 3.511 1.00 0.00 O ATOM 0 H TYR A 39 2.051 -3.152 3.735 1.00 0.00 H new ATOM 0 HA TYR A 39 0.513 -2.239 6.094 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.824 -1.004 6.524 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.510 -2.616 7.136 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.305 -4.608 5.637 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.723 -0.615 5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 39 5.293 -5.449 4.469 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.711 -1.455 3.999 1.00 0.00 H new ATOM 0 HH TYR A 39 7.985 -3.375 3.670 1.00 0.00 H new ATOM 542 N CYS A 40 0.342 0.107 5.235 1.00 0.00 N ATOM 543 CA CYS A 40 0.062 1.401 4.623 1.00 0.00 C ATOM 544 C CYS A 40 0.423 2.537 5.576 1.00 0.00 C ATOM 545 O CYS A 40 0.090 2.498 6.761 1.00 0.00 O ATOM 546 CB CYS A 40 -1.418 1.493 4.225 1.00 0.00 C ATOM 547 SG CYS A 40 -1.969 3.162 3.734 1.00 0.00 S ATOM 0 H CYS A 40 -0.125 -0.046 6.129 1.00 0.00 H new ATOM 0 HA CYS A 40 0.674 1.496 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.602 0.806 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.028 1.155 5.063 1.00 0.00 H new ATOM 552 N TYR A 41 1.110 3.543 5.049 1.00 0.00 N ATOM 553 CA TYR A 41 1.524 4.691 5.846 1.00 0.00 C ATOM 554 C TYR A 41 1.473 5.969 5.014 1.00 0.00 C ATOM 555 O TYR A 41 0.912 5.984 3.918 1.00 0.00 O ATOM 556 CB TYR A 41 2.941 4.473 6.384 1.00 0.00 C ATOM 557 CG TYR A 41 3.148 5.012 7.781 1.00 0.00 C ATOM 558 CD1 TYR A 41 2.201 4.805 8.775 1.00 0.00 C ATOM 559 CD2 TYR A 41 4.293 5.730 8.104 1.00 0.00 C ATOM 560 CE1 TYR A 41 2.387 5.298 10.052 1.00 0.00 C ATOM 561 CE2 TYR A 41 4.487 6.226 9.380 1.00 0.00 C ATOM 562 CZ TYR A 41 3.531 6.007 10.350 1.00 0.00 C ATOM 563 OH TYR A 41 3.720 6.500 11.620 1.00 0.00 O ATOM 0 H TYR A 41 1.393 3.587 4.070 1.00 0.00 H new ATOM 0 HA TYR A 41 0.836 4.796 6.685 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.162 3.406 6.379 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.654 4.949 5.711 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.304 4.249 8.546 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.043 5.903 7.347 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.640 5.129 10.813 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.382 6.782 9.616 1.00 0.00 H new ATOM 0 HH TYR A 41 4.577 6.974 11.663 1.00 0.00 H new ATOM 573 N ALA A 42 2.068 7.038 5.535 1.00 0.00 N ATOM 574 CA ALA A 42 2.094 8.314 4.828 1.00 0.00 C ATOM 575 C ALA A 42 3.090 8.282 3.668 1.00 0.00 C ATOM 576 O ALA A 42 3.203 9.244 2.908 1.00 0.00 O ATOM 577 CB ALA A 42 2.434 9.442 5.791 1.00 0.00 C ATOM 0 H ALA A 42 2.537 7.046 6.441 1.00 0.00 H new ATOM 0 HA ALA A 42 1.102 8.492 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.450 10.389 5.251 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.682 9.487 6.579 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.413 9.260 6.234 1.00 0.00 H new ATOM 583 N TRP A 43 3.813 7.173 3.543 1.00 0.00 N ATOM 584 CA TRP A 43 4.799 7.008 2.484 1.00 0.00 C ATOM 585 C TRP A 43 4.161 6.442 1.222 1.00 0.00 C ATOM 586 O TRP A 43 4.208 7.057 0.157 1.00 0.00 O ATOM 587 CB TRP A 43 5.908 6.077 2.954 1.00 0.00 C ATOM 588 CG TRP A 43 6.601 6.543 4.200 1.00 0.00 C ATOM 589 CD1 TRP A 43 6.243 7.594 4.999 1.00 0.00 C ATOM 590 CD2 TRP A 43 7.777 5.976 4.791 1.00 0.00 C ATOM 591 NE1 TRP A 43 7.123 7.712 6.046 1.00 0.00 N ATOM 592 CE2 TRP A 43 8.073 6.731 5.942 1.00 0.00 C ATOM 593 CE3 TRP A 43 8.607 4.901 4.459 1.00 0.00 C ATOM 594 CZ2 TRP A 43 9.163 6.445 6.760 1.00 0.00 C ATOM 595 CZ3 TRP A 43 9.689 4.619 5.271 1.00 0.00 C ATOM 596 CH2 TRP A 43 9.958 5.388 6.410 1.00 0.00 C ATOM 0 H TRP A 43 3.732 6.371 4.168 1.00 0.00 H new ATOM 0 HA TRP A 43 5.213 7.989 2.250 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.488 5.087 3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.644 5.973 2.157 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.392 8.237 4.831 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.077 8.416 6.782 1.00 0.00 H new ATOM 0 HE3 TRP A 43 8.406 4.302 3.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.373 7.036 7.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 10.338 3.792 5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.811 5.142 7.025 1.00 0.00 H new ATOM 607 N THR A 44 3.560 5.266 1.358 1.00 0.00 N ATOM 608 CA THR A 44 2.899 4.602 0.240 1.00 0.00 C ATOM 609 C THR A 44 2.231 3.314 0.707 1.00 0.00 C ATOM 610 O THR A 44 2.243 2.995 1.897 1.00 0.00 O ATOM 611 CB THR A 44 3.902 4.300 -0.878 1.00 0.00 C ATOM 612 OG1 THR A 44 5.231 4.556 -0.451 1.00 0.00 O ATOM 613 CG2 THR A 44 3.648 5.108 -2.136 1.00 0.00 C ATOM 0 H THR A 44 3.517 4.750 2.237 1.00 0.00 H new ATOM 0 HA THR A 44 2.134 5.272 -0.152 1.00 0.00 H new ATOM 0 HB THR A 44 3.769 3.244 -1.111 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.757 3.731 -0.506 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.391 4.850 -2.891 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.651 4.885 -2.517 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.719 6.171 -1.906 1.00 0.00 H new ATOM 621 N CYS A 45 1.650 2.574 -0.230 1.00 0.00 N ATOM 622 CA CYS A 45 0.979 1.322 0.097 1.00 0.00 C ATOM 623 C CYS A 45 1.900 0.131 -0.134 1.00 0.00 C ATOM 624 O CYS A 45 2.013 -0.373 -1.251 1.00 0.00 O ATOM 625 CB CYS A 45 -0.291 1.156 -0.737 1.00 0.00 C ATOM 626 SG CYS A 45 -1.622 0.233 0.100 1.00 0.00 S ATOM 0 H CYS A 45 1.630 2.819 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 45 0.711 1.358 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.665 2.143 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.038 0.644 -1.665 1.00 0.00 H new ATOM 631 N TYR A 46 2.542 -0.326 0.933 1.00 0.00 N ATOM 632 CA TYR A 46 3.434 -1.473 0.852 1.00 0.00 C ATOM 633 C TYR A 46 2.629 -2.755 0.993 1.00 0.00 C ATOM 634 O TYR A 46 1.520 -2.738 1.527 1.00 0.00 O ATOM 635 CB TYR A 46 4.494 -1.398 1.945 1.00 0.00 C ATOM 636 CG TYR A 46 5.696 -0.559 1.575 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.589 -0.981 0.599 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.938 0.655 2.206 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.690 -0.218 0.263 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.037 1.423 1.875 1.00 0.00 C ATOM 641 CZ TYR A 46 7.910 0.983 0.905 1.00 0.00 C ATOM 642 OH TYR A 46 9.005 1.747 0.575 1.00 0.00 O ATOM 0 H TYR A 46 2.461 0.081 1.865 1.00 0.00 H new ATOM 0 HA TYR A 46 3.934 -1.466 -0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.042 -0.989 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.828 -2.408 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.420 -1.921 0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.256 1.004 2.967 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.375 -0.560 -0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.211 2.365 2.375 1.00 0.00 H new ATOM 0 HH TYR A 46 9.011 2.562 1.119 1.00 0.00 H new ATOM 652 N CYS A 47 3.170 -3.862 0.506 1.00 0.00 N ATOM 653 CA CYS A 47 2.461 -5.130 0.582 1.00 0.00 C ATOM 654 C CYS A 47 3.422 -6.312 0.601 1.00 0.00 C ATOM 655 O CYS A 47 4.637 -6.139 0.679 1.00 0.00 O ATOM 656 CB CYS A 47 1.498 -5.250 -0.601 1.00 0.00 C ATOM 657 SG CYS A 47 -0.145 -5.904 -0.167 1.00 0.00 S ATOM 0 H CYS A 47 4.086 -3.909 0.059 1.00 0.00 H new ATOM 0 HA CYS A 47 1.899 -5.150 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.376 -4.267 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.946 -5.897 -1.355 1.00 0.00 H new ATOM 662 N GLU A 48 2.862 -7.514 0.528 1.00 0.00 N ATOM 663 CA GLU A 48 3.657 -8.735 0.531 1.00 0.00 C ATOM 664 C GLU A 48 3.223 -9.650 -0.609 1.00 0.00 C ATOM 665 O GLU A 48 2.086 -9.583 -1.071 1.00 0.00 O ATOM 666 CB GLU A 48 3.518 -9.460 1.869 1.00 0.00 C ATOM 667 CG GLU A 48 4.076 -8.678 3.046 1.00 0.00 C ATOM 668 CD GLU A 48 4.141 -9.503 4.316 1.00 0.00 C ATOM 669 OE1 GLU A 48 4.791 -10.569 4.299 1.00 0.00 O ATOM 670 OE2 GLU A 48 3.541 -9.083 5.329 1.00 0.00 O ATOM 0 H GLU A 48 1.856 -7.669 0.466 1.00 0.00 H new ATOM 0 HA GLU A 48 4.704 -8.466 0.388 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.464 -9.671 2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.029 -10.421 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.075 -8.320 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.456 -7.799 3.220 1.00 0.00 H new ATOM 677 N HIS A 49 4.135 -10.502 -1.063 1.00 0.00 N ATOM 678 CA HIS A 49 3.839 -11.427 -2.152 1.00 0.00 C ATOM 679 C HIS A 49 3.504 -10.667 -3.435 1.00 0.00 C ATOM 680 O HIS A 49 2.795 -11.179 -4.302 1.00 0.00 O ATOM 681 CB HIS A 49 2.675 -12.343 -1.769 1.00 0.00 C ATOM 682 CG HIS A 49 3.108 -13.643 -1.168 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.444 -14.748 -1.923 1.00 0.00 N ATOM 684 CD2 HIS A 49 3.261 -14.015 0.126 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.782 -15.741 -1.120 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.681 -15.323 0.127 1.00 0.00 N ATOM 0 H HIS A 49 5.084 -10.572 -0.695 1.00 0.00 H new ATOM 0 HA HIS A 49 4.726 -12.035 -2.331 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.031 -11.822 -1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.075 -12.545 -2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.085 -13.398 0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.089 -16.728 -1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.882 -15.880 0.957 1.00 0.00 H new ATOM 695 N VAL A 50 4.020 -9.447 -3.550 1.00 0.00 N ATOM 696 CA VAL A 50 3.778 -8.619 -4.728 1.00 0.00 C ATOM 697 C VAL A 50 5.052 -8.442 -5.536 1.00 0.00 C ATOM 698 O VAL A 50 5.042 -8.502 -6.765 1.00 0.00 O ATOM 699 CB VAL A 50 3.229 -7.231 -4.345 1.00 0.00 C ATOM 700 CG1 VAL A 50 1.866 -7.361 -3.684 1.00 0.00 C ATOM 701 CG2 VAL A 50 4.203 -6.500 -3.434 1.00 0.00 C ATOM 0 H VAL A 50 4.609 -9.009 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 50 3.032 -9.137 -5.330 1.00 0.00 H new ATOM 0 HB VAL A 50 3.113 -6.644 -5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.494 -6.371 -3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.171 -7.838 -4.375 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.955 -7.967 -2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.796 -5.522 -3.176 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.357 -7.081 -2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.156 -6.372 -3.948 1.00 0.00 H new ATOM 711 N ALA A 51 6.146 -8.230 -4.827 1.00 0.00 N ATOM 712 CA ALA A 51 7.449 -8.046 -5.456 1.00 0.00 C ATOM 713 C ALA A 51 8.029 -9.377 -5.932 1.00 0.00 C ATOM 714 O ALA A 51 9.059 -9.407 -6.607 1.00 0.00 O ATOM 715 CB ALA A 51 8.408 -7.366 -4.491 1.00 0.00 C ATOM 0 H ALA A 51 6.161 -8.180 -3.808 1.00 0.00 H new ATOM 0 HA ALA A 51 7.314 -7.409 -6.330 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.377 -7.235 -4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.009 -6.392 -4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.526 -7.983 -3.600 1.00 0.00 H new ATOM 721 N GLU A 52 7.365 -10.478 -5.578 1.00 0.00 N ATOM 722 CA GLU A 52 7.820 -11.805 -5.974 1.00 0.00 C ATOM 723 C GLU A 52 7.644 -12.011 -7.475 1.00 0.00 C ATOM 724 O GLU A 52 6.833 -12.828 -7.912 1.00 0.00 O ATOM 725 CB GLU A 52 7.050 -12.880 -5.204 1.00 0.00 C ATOM 726 CG GLU A 52 7.599 -14.284 -5.404 1.00 0.00 C ATOM 727 CD GLU A 52 6.784 -15.339 -4.682 1.00 0.00 C ATOM 728 OE1 GLU A 52 6.529 -15.165 -3.471 1.00 0.00 O ATOM 729 OE2 GLU A 52 6.400 -16.337 -5.326 1.00 0.00 O ATOM 0 H GLU A 52 6.512 -10.474 -5.019 1.00 0.00 H new ATOM 0 HA GLU A 52 8.880 -11.888 -5.736 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.071 -12.639 -4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.005 -12.860 -5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.620 -14.513 -6.469 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.629 -14.321 -5.050 1.00 0.00 H new ATOM 736 N GLY A 53 8.408 -11.261 -8.260 1.00 0.00 N ATOM 737 CA GLY A 53 8.324 -11.369 -9.706 1.00 0.00 C ATOM 738 C GLY A 53 7.852 -10.083 -10.357 1.00 0.00 C ATOM 739 O GLY A 53 8.301 -9.730 -11.447 1.00 0.00 O ATOM 0 H GLY A 53 9.086 -10.578 -7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.302 -11.637 -10.105 1.00 0.00 H new ATOM 0 HA3 GLY A 53 7.641 -12.177 -9.968 1.00 0.00 H new ATOM 743 N THR A 54 6.944 -9.380 -9.685 1.00 0.00 N ATOM 744 CA THR A 54 6.412 -8.125 -10.203 1.00 0.00 C ATOM 745 C THR A 54 7.432 -7.001 -10.053 1.00 0.00 C ATOM 746 O THR A 54 8.483 -7.184 -9.438 1.00 0.00 O ATOM 747 CB THR A 54 5.117 -7.758 -9.476 1.00 0.00 C ATOM 748 OG1 THR A 54 4.395 -8.923 -9.121 1.00 0.00 O ATOM 749 CG2 THR A 54 4.197 -6.881 -10.300 1.00 0.00 C ATOM 0 H THR A 54 6.562 -9.659 -8.781 1.00 0.00 H new ATOM 0 HA THR A 54 6.198 -8.258 -11.264 1.00 0.00 H new ATOM 0 HB THR A 54 5.428 -7.202 -8.592 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.277 -8.951 -8.148 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.297 -6.658 -9.727 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.708 -5.951 -10.550 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.923 -7.402 -11.217 1.00 0.00 H new ATOM 757 N VAL A 55 7.119 -5.840 -10.619 1.00 0.00 N ATOM 758 CA VAL A 55 8.017 -4.693 -10.544 1.00 0.00 C ATOM 759 C VAL A 55 7.246 -3.377 -10.564 1.00 0.00 C ATOM 760 O VAL A 55 6.701 -2.979 -11.594 1.00 0.00 O ATOM 761 CB VAL A 55 9.029 -4.698 -11.705 1.00 0.00 C ATOM 762 CG1 VAL A 55 10.091 -5.763 -11.485 1.00 0.00 C ATOM 763 CG2 VAL A 55 8.317 -4.909 -13.032 1.00 0.00 C ATOM 0 H VAL A 55 6.254 -5.669 -11.132 1.00 0.00 H new ATOM 0 HA VAL A 55 8.553 -4.778 -9.599 1.00 0.00 H new ATOM 0 HB VAL A 55 9.524 -3.727 -11.735 1.00 0.00 H new ATOM 0 HG11 VAL A 55 10.796 -5.751 -12.316 1.00 0.00 H new ATOM 0 HG12 VAL A 55 10.622 -5.560 -10.555 1.00 0.00 H new ATOM 0 HG13 VAL A 55 9.617 -6.743 -11.426 1.00 0.00 H new ATOM 0 HG21 VAL A 55 9.048 -4.910 -13.841 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.793 -5.865 -13.016 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.599 -4.104 -13.192 1.00 0.00 H new ATOM 773 N LEU A 56 7.213 -2.702 -9.419 1.00 0.00 N ATOM 774 CA LEU A 56 6.520 -1.424 -9.299 1.00 0.00 C ATOM 775 C LEU A 56 7.301 -0.325 -10.005 1.00 0.00 C ATOM 776 O LEU A 56 8.486 -0.486 -10.283 1.00 0.00 O ATOM 777 CB LEU A 56 6.348 -1.055 -7.825 1.00 0.00 C ATOM 778 CG LEU A 56 5.046 -1.523 -7.181 1.00 0.00 C ATOM 779 CD1 LEU A 56 3.852 -0.810 -7.801 1.00 0.00 C ATOM 780 CD2 LEU A 56 4.899 -3.033 -7.313 1.00 0.00 C ATOM 0 H LEU A 56 7.660 -3.020 -8.559 1.00 0.00 H new ATOM 0 HA LEU A 56 5.540 -1.522 -9.766 1.00 0.00 H new ATOM 0 HB2 LEU A 56 7.183 -1.474 -7.263 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.412 0.029 -7.729 1.00 0.00 H new ATOM 0 HG LEU A 56 5.078 -1.272 -6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.934 -1.158 -7.327 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.952 0.265 -7.651 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.814 -1.026 -8.869 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.965 -3.350 -6.848 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.891 -3.307 -8.368 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.736 -3.525 -6.817 1.00 0.00 H new ATOM 792 N TRP A 57 6.636 0.797 -10.273 1.00 0.00 N ATOM 793 CA TRP A 57 7.281 1.934 -10.927 1.00 0.00 C ATOM 794 C TRP A 57 6.408 3.182 -10.840 1.00 0.00 C ATOM 795 O TRP A 57 6.277 3.932 -11.809 1.00 0.00 O ATOM 796 CB TRP A 57 7.608 1.619 -12.392 1.00 0.00 C ATOM 797 CG TRP A 57 8.853 0.798 -12.562 1.00 0.00 C ATOM 798 CD1 TRP A 57 9.031 -0.249 -13.421 1.00 0.00 C ATOM 799 CD2 TRP A 57 10.091 0.948 -11.851 1.00 0.00 C ATOM 800 NE1 TRP A 57 10.298 -0.763 -13.283 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.968 -0.047 -12.325 1.00 0.00 C ATOM 802 CE3 TRP A 57 10.544 1.822 -10.857 1.00 0.00 C ATOM 803 CZ2 TRP A 57 12.265 -0.191 -11.838 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.829 1.678 -10.375 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.677 0.678 -10.864 1.00 0.00 C ATOM 0 H TRP A 57 5.652 0.943 -10.048 1.00 0.00 H new ATOM 0 HA TRP A 57 8.216 2.127 -10.401 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.767 1.087 -12.838 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.721 2.554 -12.941 1.00 0.00 H new ATOM 0 HD1 TRP A 57 8.285 -0.619 -14.108 1.00 0.00 H new ATOM 0 HE1 TRP A 57 10.678 -1.550 -13.808 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.898 2.598 -10.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 12.922 -0.961 -12.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 12.186 2.348 -9.607 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.677 0.590 -10.465 1.00 0.00 H new ATOM 816 N GLY A 58 5.822 3.407 -9.667 1.00 0.00 N ATOM 817 CA GLY A 58 4.981 4.572 -9.467 1.00 0.00 C ATOM 818 C GLY A 58 3.522 4.322 -9.809 1.00 0.00 C ATOM 819 O GLY A 58 3.145 4.310 -10.981 1.00 0.00 O ATOM 0 H GLY A 58 5.915 2.802 -8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.054 4.891 -8.427 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.356 5.392 -10.079 1.00 0.00 H new ATOM 823 N ASP A 59 2.699 4.131 -8.781 1.00 0.00 N ATOM 824 CA ASP A 59 1.273 3.891 -8.973 1.00 0.00 C ATOM 825 C ASP A 59 0.477 5.199 -8.866 1.00 0.00 C ATOM 826 O ASP A 59 0.602 6.072 -9.726 1.00 0.00 O ATOM 827 CB ASP A 59 0.775 2.851 -7.963 1.00 0.00 C ATOM 828 CG ASP A 59 -0.650 2.412 -8.239 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.047 2.390 -9.422 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.369 2.089 -7.269 1.00 0.00 O ATOM 0 H ASP A 59 2.997 4.138 -7.805 1.00 0.00 H new ATOM 0 HA ASP A 59 1.117 3.496 -9.977 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.431 1.981 -7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.836 3.267 -6.957 1.00 0.00 H new ATOM 835 N SER A 60 -0.337 5.337 -7.820 1.00 0.00 N ATOM 836 CA SER A 60 -1.137 6.542 -7.626 1.00 0.00 C ATOM 837 C SER A 60 -0.533 7.439 -6.544 1.00 0.00 C ATOM 838 O SER A 60 -0.449 8.655 -6.714 1.00 0.00 O ATOM 839 CB SER A 60 -2.573 6.167 -7.252 1.00 0.00 C ATOM 840 OG SER A 60 -3.222 5.505 -8.324 1.00 0.00 O ATOM 0 H SER A 60 -0.459 4.629 -7.096 1.00 0.00 H new ATOM 0 HA SER A 60 -1.143 7.097 -8.564 1.00 0.00 H new ATOM 0 HB2 SER A 60 -2.567 5.523 -6.373 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.129 7.066 -6.985 1.00 0.00 H new ATOM 0 HG SER A 60 -4.137 5.274 -8.060 1.00 0.00 H new ATOM 846 N GLY A 61 -0.114 6.833 -5.435 1.00 0.00 N ATOM 847 CA GLY A 61 0.477 7.599 -4.348 1.00 0.00 C ATOM 848 C GLY A 61 1.987 7.690 -4.453 1.00 0.00 C ATOM 849 O GLY A 61 2.682 7.762 -3.439 1.00 0.00 O ATOM 0 H GLY A 61 -0.173 5.828 -5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 61 0.055 8.604 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.210 7.139 -3.397 1.00 0.00 H new ATOM 853 N THR A 62 2.496 7.681 -5.679 1.00 0.00 N ATOM 854 CA THR A 62 3.935 7.759 -5.910 1.00 0.00 C ATOM 855 C THR A 62 4.395 9.213 -6.069 1.00 0.00 C ATOM 856 O THR A 62 4.614 9.906 -5.076 1.00 0.00 O ATOM 857 CB THR A 62 4.328 6.913 -7.129 1.00 0.00 C ATOM 858 OG1 THR A 62 5.572 7.338 -7.659 1.00 0.00 O ATOM 859 CG2 THR A 62 3.311 6.960 -8.252 1.00 0.00 C ATOM 0 H THR A 62 1.935 7.621 -6.529 1.00 0.00 H new ATOM 0 HA THR A 62 4.443 7.353 -5.036 1.00 0.00 H new ATOM 0 HB THR A 62 4.385 5.890 -6.757 1.00 0.00 H new ATOM 0 HG1 THR A 62 6.298 7.033 -7.075 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.654 6.340 -9.080 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.353 6.586 -7.891 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.193 7.988 -8.594 1.00 0.00 H new ATOM 867 N GLY A 63 4.549 9.675 -7.313 1.00 0.00 N ATOM 868 CA GLY A 63 4.990 11.039 -7.545 1.00 0.00 C ATOM 869 C GLY A 63 6.300 11.343 -6.840 1.00 0.00 C ATOM 870 O GLY A 63 7.344 10.815 -7.223 1.00 0.00 O ATOM 0 H GLY A 63 4.376 9.130 -8.157 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.108 11.204 -8.616 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.223 11.732 -7.198 1.00 0.00 H new ATOM 874 N PRO A 64 6.280 12.186 -5.793 1.00 0.00 N ATOM 875 CA PRO A 64 7.488 12.530 -5.042 1.00 0.00 C ATOM 876 C PRO A 64 7.931 11.396 -4.123 1.00 0.00 C ATOM 877 O PRO A 64 9.079 11.353 -3.681 1.00 0.00 O ATOM 878 CB PRO A 64 7.055 13.745 -4.224 1.00 0.00 C ATOM 879 CG PRO A 64 5.592 13.555 -4.018 1.00 0.00 C ATOM 880 CD PRO A 64 5.082 12.857 -5.252 1.00 0.00 C ATOM 0 HA PRO A 64 8.341 12.721 -5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 64 7.586 13.793 -3.274 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.264 14.675 -4.753 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.398 12.960 -3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 64 5.091 14.513 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.296 12.141 -5.011 1.00 0.00 H new ATOM 0 HD3 PRO A 64 4.661 13.564 -5.967 1.00 0.00 H new ATOM 888 N CYS A 65 7.007 10.479 -3.838 1.00 0.00 N ATOM 889 CA CYS A 65 7.292 9.344 -2.968 1.00 0.00 C ATOM 890 C CYS A 65 7.646 9.815 -1.564 1.00 0.00 C ATOM 891 O CYS A 65 8.543 10.638 -1.381 1.00 0.00 O ATOM 892 CB CYS A 65 8.428 8.497 -3.542 1.00 0.00 C ATOM 893 SG CYS A 65 8.273 8.154 -5.324 1.00 0.00 S ATOM 0 H CYS A 65 6.053 10.502 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 65 6.394 8.729 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 65 9.374 9.008 -3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 65 8.469 7.550 -3.003 1.00 0.00 H new ATOM 898 N ARG A 66 6.935 9.288 -0.574 1.00 0.00 N ATOM 899 CA ARG A 66 7.174 9.656 0.817 1.00 0.00 C ATOM 900 C ARG A 66 7.123 11.169 1.003 1.00 0.00 C ATOM 901 O ARG A 66 6.894 11.915 0.051 1.00 0.00 O ATOM 902 CB ARG A 66 8.528 9.118 1.279 1.00 0.00 C ATOM 903 CG ARG A 66 8.487 7.656 1.684 1.00 0.00 C ATOM 904 CD ARG A 66 9.834 6.982 1.480 1.00 0.00 C ATOM 905 NE ARG A 66 10.761 7.268 2.573 1.00 0.00 N ATOM 906 CZ ARG A 66 11.923 6.641 2.743 1.00 0.00 C ATOM 907 NH1 ARG A 66 12.303 5.692 1.897 1.00 0.00 N ATOM 908 NH2 ARG A 66 12.707 6.964 3.763 1.00 0.00 N ATOM 0 H ARG A 66 6.189 8.605 -0.708 1.00 0.00 H new ATOM 0 HA ARG A 66 6.385 9.212 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.255 9.245 0.477 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.878 9.712 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.194 7.576 2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.727 7.137 1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.691 5.904 1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.269 7.318 0.539 1.00 0.00 H new ATOM 0 HE ARG A 66 10.503 7.990 3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.704 5.439 1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.194 5.215 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.419 7.692 4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.597 6.484 3.894 1.00 0.00 H new ATOM 922 N SER A 67 7.338 11.616 2.236 1.00 0.00 N ATOM 923 CA SER A 67 7.317 13.040 2.549 1.00 0.00 C ATOM 924 C SER A 67 8.499 13.757 1.905 1.00 0.00 C ATOM 925 O SER A 67 8.278 14.500 0.925 1.00 0.00 O ATOM 926 CB SER A 67 7.339 13.251 4.064 1.00 0.00 C ATOM 927 OG SER A 67 6.992 14.585 4.398 1.00 0.00 O ATOM 928 OXT SER A 67 9.637 13.569 2.386 1.00 0.00 O ATOM 0 H SER A 67 7.529 11.012 3.035 1.00 0.00 H new ATOM 0 HA SER A 67 6.397 13.462 2.144 1.00 0.00 H new ATOM 0 HB2 SER A 67 6.643 12.561 4.541 1.00 0.00 H new ATOM 0 HB3 SER A 67 8.332 13.022 4.452 1.00 0.00 H new ATOM 0 HG SER A 67 7.012 14.694 5.372 1.00 0.00 H new