USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 Set 1.1: A 22 GLN : amide:sc= 0.24 K(o=1.5,f=-3.1) USER MOD Set 1.2: A 26 TYR OH : rot 54:sc= 1.21 USER MOD Set 2.1: A 1 THR OG1 : rot -42:sc= 1.45 USER MOD Set 2.2: A 16 LYS NZ :NH3+ -117:sc= 0.856 (180deg=0) USER MOD Set 3.1: A 13 GLN : amide:sc= -10! C(o=-9!,f=-13!) USER MOD Set 3.2: A 43 THR OG1 : rot 42:sc= 1.05 USER MOD Single : A 1 THR N :NH3+ 180:sc= -0.0282 (180deg=-0.0282) USER MOD Single : A 5 THR OG1 : rot -128:sc= 1.31 USER MOD Single : A 6 MET CE :methyl 151:sc= -0.188 (180deg=-0.899) USER MOD Single : A 9 ASN : amide:sc= 0.566 K(o=0.57,f=-9.1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.0294 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00268 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 159:sc= 1.24 USER MOD Single : A 47 TYR OH : rot -49:sc= 0.882 USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= 1.14 (180deg=1.1) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= -0.0209 (180deg=-0.218) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.894 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.155 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.493 11.093 10.141 1.00 0.00 N ATOM 2 CA THR A 1 3.039 10.004 9.273 1.00 0.00 C ATOM 3 C THR A 1 4.044 9.656 8.148 1.00 0.00 C ATOM 4 O THR A 1 3.690 8.936 7.222 1.00 0.00 O ATOM 5 CB THR A 1 1.643 10.299 8.657 1.00 0.00 C ATOM 6 OG1 THR A 1 1.107 9.208 7.925 1.00 0.00 O ATOM 7 CG2 THR A 1 1.624 11.550 7.765 1.00 0.00 C ATOM 0 H1 THR A 1 2.776 11.276 10.872 1.00 0.00 H new ATOM 0 H2 THR A 1 4.389 10.824 10.595 1.00 0.00 H new ATOM 0 H3 THR A 1 3.636 11.953 9.573 1.00 0.00 H new ATOM 0 HA THR A 1 2.964 9.134 9.925 1.00 0.00 H new ATOM 0 HB THR A 1 1.011 10.479 9.527 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.815 8.794 7.389 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.620 11.698 7.367 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.913 12.421 8.353 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.325 11.420 6.941 1.00 0.00 H new ATOM 17 N ALA A 2 5.284 10.191 8.244 1.00 0.00 N ATOM 18 CA ALA A 2 6.271 9.906 7.204 1.00 0.00 C ATOM 19 C ALA A 2 6.871 8.505 7.421 1.00 0.00 C ATOM 20 O ALA A 2 7.934 8.342 8.003 1.00 0.00 O ATOM 21 CB ALA A 2 7.371 10.975 7.248 1.00 0.00 C ATOM 0 H ALA A 2 5.605 10.795 9.000 1.00 0.00 H new ATOM 0 HA ALA A 2 5.792 9.927 6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.111 10.768 6.475 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.931 11.957 7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.854 10.960 8.225 1.00 0.00 H new ATOM 27 N LEU A 3 6.136 7.519 6.878 1.00 0.00 N ATOM 28 CA LEU A 3 6.519 6.114 7.103 1.00 0.00 C ATOM 29 C LEU A 3 7.618 5.490 6.173 1.00 0.00 C ATOM 30 O LEU A 3 8.123 4.425 6.496 1.00 0.00 O ATOM 31 CB LEU A 3 5.167 5.358 7.057 1.00 0.00 C ATOM 32 CG LEU A 3 5.163 3.827 7.211 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.580 3.089 5.935 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.892 3.317 8.461 1.00 0.00 C ATOM 0 H LEU A 3 5.306 7.658 6.302 1.00 0.00 H new ATOM 0 HA LEU A 3 7.048 6.031 8.052 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.533 5.769 7.842 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.690 5.594 6.106 1.00 0.00 H new ATOM 0 HG LEU A 3 4.116 3.574 7.376 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.556 2.014 6.112 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.891 3.339 5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.590 3.388 5.655 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.842 2.229 8.493 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.935 3.631 8.427 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.418 3.728 9.352 1.00 0.00 H new ATOM 46 N PHE A 4 7.984 6.156 5.054 1.00 0.00 N ATOM 47 CA PHE A 4 8.985 5.623 4.069 1.00 0.00 C ATOM 48 C PHE A 4 8.397 4.370 3.364 1.00 0.00 C ATOM 49 O PHE A 4 7.624 3.619 3.935 1.00 0.00 O ATOM 50 CB PHE A 4 10.360 5.317 4.708 1.00 0.00 C ATOM 51 CG PHE A 4 10.915 6.545 5.379 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.595 7.505 4.634 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.743 6.751 6.744 1.00 0.00 C ATOM 54 CE1 PHE A 4 12.087 8.653 5.240 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.229 7.900 7.353 1.00 0.00 C ATOM 56 CZ PHE A 4 11.902 8.854 6.601 1.00 0.00 C ATOM 0 H PHE A 4 7.606 7.068 4.800 1.00 0.00 H new ATOM 0 HA PHE A 4 9.172 6.403 3.331 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.258 4.512 5.436 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.054 4.969 3.943 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.741 7.355 3.574 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.226 6.010 7.336 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.614 9.390 4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.084 8.052 8.412 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.280 9.749 7.073 1.00 0.00 H new ATOM 66 N THR A 5 8.717 4.249 2.062 1.00 0.00 N ATOM 67 CA THR A 5 7.999 3.287 1.215 1.00 0.00 C ATOM 68 C THR A 5 8.842 2.378 0.318 1.00 0.00 C ATOM 69 O THR A 5 8.397 1.321 -0.110 1.00 0.00 O ATOM 70 CB THR A 5 7.140 4.189 0.342 1.00 0.00 C ATOM 71 OG1 THR A 5 8.038 5.196 -0.131 1.00 0.00 O ATOM 72 CG2 THR A 5 6.000 4.733 1.234 1.00 0.00 C ATOM 0 H THR A 5 9.443 4.787 1.589 1.00 0.00 H new ATOM 0 HA THR A 5 7.480 2.572 1.853 1.00 0.00 H new ATOM 0 HB THR A 5 6.665 3.706 -0.512 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.657 6.082 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.358 5.387 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.412 3.901 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.425 5.295 2.066 1.00 0.00 H new ATOM 80 N MET A 6 10.047 2.899 0.045 1.00 0.00 N ATOM 81 CA MET A 6 11.115 2.359 -0.802 1.00 0.00 C ATOM 82 C MET A 6 10.703 2.243 -2.290 1.00 0.00 C ATOM 83 O MET A 6 11.336 2.824 -3.162 1.00 0.00 O ATOM 84 CB MET A 6 11.836 1.123 -0.186 1.00 0.00 C ATOM 85 CG MET A 6 11.044 -0.188 -0.060 1.00 0.00 C ATOM 86 SD MET A 6 10.937 -1.075 -1.627 1.00 0.00 S ATOM 87 CE MET A 6 10.671 -2.737 -0.989 1.00 0.00 C ATOM 0 H MET A 6 10.322 3.793 0.451 1.00 0.00 H new ATOM 0 HA MET A 6 11.909 3.106 -0.820 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.723 0.921 -0.787 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.182 1.401 0.810 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.519 -0.827 0.685 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.039 0.030 0.301 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.092 -3.315 -1.709 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.633 -3.222 -0.825 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.127 -2.682 -0.046 1.00 0.00 H new ATOM 97 N GLY A 7 9.610 1.504 -2.524 1.00 0.00 N ATOM 98 CA GLY A 7 9.004 1.344 -3.836 1.00 0.00 C ATOM 99 C GLY A 7 7.558 1.824 -3.715 1.00 0.00 C ATOM 100 O GLY A 7 7.068 2.073 -2.620 1.00 0.00 O ATOM 0 H GLY A 7 9.120 0.995 -1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.543 1.925 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.040 0.302 -4.154 1.00 0.00 H new ATOM 104 N GLY A 8 6.891 1.936 -4.877 1.00 0.00 N ATOM 105 CA GLY A 8 5.513 2.408 -4.864 1.00 0.00 C ATOM 106 C GLY A 8 5.185 3.031 -6.209 1.00 0.00 C ATOM 107 O GLY A 8 6.071 3.265 -7.020 1.00 0.00 O ATOM 0 H GLY A 8 7.272 1.714 -5.797 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.835 1.580 -4.658 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.374 3.139 -4.068 1.00 0.00 H new ATOM 111 N ASN A 9 3.875 3.290 -6.391 1.00 0.00 N ATOM 112 CA ASN A 9 3.391 3.914 -7.629 1.00 0.00 C ATOM 113 C ASN A 9 2.657 5.238 -7.332 1.00 0.00 C ATOM 114 O ASN A 9 1.836 5.694 -8.118 1.00 0.00 O ATOM 115 CB ASN A 9 2.521 2.931 -8.454 1.00 0.00 C ATOM 116 CG ASN A 9 1.162 2.566 -7.824 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.781 3.061 -6.773 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.447 1.666 -8.522 1.00 0.00 N ATOM 0 H ASN A 9 3.148 3.080 -5.707 1.00 0.00 H new ATOM 0 HA ASN A 9 4.256 4.160 -8.245 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.342 3.367 -9.437 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.088 2.014 -8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.465 1.363 -8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.816 1.287 -9.394 1.00 0.00 H new ATOM 125 N ALA A 10 3.000 5.838 -6.167 1.00 0.00 N ATOM 126 CA ALA A 10 2.360 7.089 -5.758 1.00 0.00 C ATOM 127 C ALA A 10 3.389 8.222 -5.512 1.00 0.00 C ATOM 128 O ALA A 10 3.474 8.799 -4.435 1.00 0.00 O ATOM 129 CB ALA A 10 1.462 6.826 -4.546 1.00 0.00 C ATOM 0 H ALA A 10 3.699 5.480 -5.516 1.00 0.00 H new ATOM 0 HA ALA A 10 1.734 7.449 -6.574 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.984 7.756 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.698 6.095 -4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.064 6.439 -3.724 1.00 0.00 H new ATOM 135 N GLU A 11 4.127 8.523 -6.599 1.00 0.00 N ATOM 136 CA GLU A 11 5.038 9.668 -6.686 1.00 0.00 C ATOM 137 C GLU A 11 5.935 9.955 -5.446 1.00 0.00 C ATOM 138 O GLU A 11 6.051 11.086 -4.994 1.00 0.00 O ATOM 139 CB GLU A 11 4.206 10.901 -7.097 1.00 0.00 C ATOM 140 CG GLU A 11 5.022 11.983 -7.826 1.00 0.00 C ATOM 141 CD GLU A 11 4.104 13.099 -8.352 1.00 0.00 C ATOM 142 OE1 GLU A 11 3.243 12.805 -9.181 1.00 0.00 O ATOM 143 OE2 GLU A 11 4.258 14.244 -7.932 1.00 0.00 O ATOM 0 H GLU A 11 4.102 7.964 -7.452 1.00 0.00 H new ATOM 0 HA GLU A 11 5.784 9.410 -7.438 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.389 10.578 -7.742 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.755 11.337 -6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.763 12.405 -7.147 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.569 11.535 -8.656 1.00 0.00 H new ATOM 150 N GLY A 12 6.617 8.898 -4.955 1.00 0.00 N ATOM 151 CA GLY A 12 7.617 9.135 -3.887 1.00 0.00 C ATOM 152 C GLY A 12 7.014 9.149 -2.462 1.00 0.00 C ATOM 153 O GLY A 12 7.723 9.353 -1.486 1.00 0.00 O ATOM 0 H GLY A 12 6.507 7.930 -5.256 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.383 8.361 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.113 10.088 -4.071 1.00 0.00 H new ATOM 157 N GLN A 13 5.703 8.853 -2.402 1.00 0.00 N ATOM 158 CA GLN A 13 4.905 8.733 -1.175 1.00 0.00 C ATOM 159 C GLN A 13 5.596 8.140 0.090 1.00 0.00 C ATOM 160 O GLN A 13 6.496 7.313 0.009 1.00 0.00 O ATOM 161 CB GLN A 13 3.865 7.657 -1.575 1.00 0.00 C ATOM 162 CG GLN A 13 4.383 6.447 -2.443 1.00 0.00 C ATOM 163 CD GLN A 13 3.920 5.054 -1.981 1.00 0.00 C ATOM 164 OE1 GLN A 13 4.705 4.300 -1.432 1.00 0.00 O ATOM 165 NE2 GLN A 13 2.652 4.716 -2.212 1.00 0.00 N ATOM 0 H GLN A 13 5.151 8.685 -3.243 1.00 0.00 H new ATOM 0 HA GLN A 13 4.587 9.736 -0.890 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.426 7.255 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.063 8.149 -2.125 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.058 6.596 -3.473 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.473 6.466 -2.447 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.025 5.374 -2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.309 3.799 -1.927 1.00 0.00 H new ATOM 174 N PRO A 14 4.981 8.521 1.251 1.00 0.00 N ATOM 175 CA PRO A 14 4.946 7.731 2.483 1.00 0.00 C ATOM 176 C PRO A 14 3.666 6.835 2.511 1.00 0.00 C ATOM 177 O PRO A 14 2.622 7.249 2.023 1.00 0.00 O ATOM 178 CB PRO A 14 4.838 8.811 3.559 1.00 0.00 C ATOM 179 CG PRO A 14 4.022 9.941 2.905 1.00 0.00 C ATOM 180 CD PRO A 14 4.232 9.769 1.392 1.00 0.00 C ATOM 0 HA PRO A 14 5.802 7.066 2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.342 8.431 4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.823 9.162 3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.967 9.866 3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.365 10.919 3.241 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.279 9.719 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.784 10.610 0.973 1.00 0.00 H new ATOM 188 N CYS A 15 3.777 5.613 3.091 1.00 0.00 N ATOM 189 CA CYS A 15 2.603 4.725 3.222 1.00 0.00 C ATOM 190 C CYS A 15 1.484 5.421 4.024 1.00 0.00 C ATOM 191 O CYS A 15 1.755 6.335 4.798 1.00 0.00 O ATOM 192 CB CYS A 15 2.953 3.489 4.071 1.00 0.00 C ATOM 193 SG CYS A 15 4.005 2.223 3.301 1.00 0.00 S ATOM 0 H CYS A 15 4.645 5.231 3.465 1.00 0.00 H new ATOM 0 HA CYS A 15 2.297 4.468 2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.448 3.832 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.021 3.014 4.376 1.00 0.00 H new ATOM 198 N LYS A 16 0.233 4.915 3.844 1.00 0.00 N ATOM 199 CA LYS A 16 -0.880 5.432 4.629 1.00 0.00 C ATOM 200 C LYS A 16 -1.516 4.274 5.410 1.00 0.00 C ATOM 201 O LYS A 16 -1.799 3.211 4.872 1.00 0.00 O ATOM 202 CB LYS A 16 -1.950 6.071 3.729 1.00 0.00 C ATOM 203 CG LYS A 16 -2.987 6.958 4.489 1.00 0.00 C ATOM 204 CD LYS A 16 -2.327 8.185 5.156 1.00 0.00 C ATOM 205 CE LYS A 16 -1.901 8.064 6.631 1.00 0.00 C ATOM 206 NZ LYS A 16 -1.210 9.275 7.072 1.00 0.00 N ATOM 0 H LYS A 16 -0.007 4.176 3.183 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.499 6.196 5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.455 6.680 2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.484 5.280 3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.755 7.294 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.487 6.358 5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.444 8.447 4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.021 9.022 5.076 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.778 7.893 7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.247 7.201 6.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.231 9.041 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.205 9.972 6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.702 9.675 7.897 1.00 0.00 H new ATOM 220 N PHE A 17 -1.738 4.567 6.698 1.00 0.00 N ATOM 221 CA PHE A 17 -2.430 3.670 7.608 1.00 0.00 C ATOM 222 C PHE A 17 -3.516 4.562 8.225 1.00 0.00 C ATOM 223 O PHE A 17 -3.228 5.725 8.500 1.00 0.00 O ATOM 224 CB PHE A 17 -1.477 3.177 8.722 1.00 0.00 C ATOM 225 CG PHE A 17 -0.261 2.434 8.223 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.344 1.501 7.197 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.983 2.663 8.800 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.780 0.822 6.754 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.109 1.983 8.365 1.00 0.00 C ATOM 230 CZ PHE A 17 2.014 1.057 7.338 1.00 0.00 C ATOM 0 H PHE A 17 -1.438 5.440 7.132 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.818 2.783 7.108 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.148 4.036 9.307 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.033 2.526 9.397 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.301 1.301 6.737 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.073 3.383 9.600 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.693 0.106 5.950 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.065 2.175 8.828 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.890 0.526 6.998 1.00 0.00 H new ATOM 240 N PRO A 18 -4.750 4.031 8.427 1.00 0.00 N ATOM 241 CA PRO A 18 -5.233 2.740 7.933 1.00 0.00 C ATOM 242 C PRO A 18 -5.638 2.854 6.448 1.00 0.00 C ATOM 243 O PRO A 18 -6.318 3.799 6.068 1.00 0.00 O ATOM 244 CB PRO A 18 -6.508 2.499 8.758 1.00 0.00 C ATOM 245 CG PRO A 18 -7.022 3.900 9.102 1.00 0.00 C ATOM 246 CD PRO A 18 -5.760 4.764 9.188 1.00 0.00 C ATOM 0 HA PRO A 18 -4.483 1.954 8.020 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.247 1.935 8.189 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.293 1.924 9.659 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.705 4.271 8.337 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.568 3.901 10.045 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.930 5.755 8.767 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.449 4.907 10.223 1.00 0.00 H new ATOM 254 N PHE A 19 -5.223 1.856 5.641 1.00 0.00 N ATOM 255 CA PHE A 19 -5.664 1.820 4.248 1.00 0.00 C ATOM 256 C PHE A 19 -6.752 0.734 4.178 1.00 0.00 C ATOM 257 O PHE A 19 -6.556 -0.391 4.620 1.00 0.00 O ATOM 258 CB PHE A 19 -4.550 1.564 3.209 1.00 0.00 C ATOM 259 CG PHE A 19 -3.782 0.244 3.361 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.821 -0.005 4.360 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.023 -0.768 2.421 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.073 -1.176 4.355 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.273 -1.966 2.432 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.284 -2.143 3.384 1.00 0.00 C ATOM 0 H PHE A 19 -4.606 1.094 5.923 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.033 2.808 3.974 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.995 1.591 2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.836 2.386 3.261 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.663 0.724 5.141 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.794 -0.630 1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.321 -1.334 5.114 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.470 -2.738 1.703 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.676 -3.035 3.370 1.00 0.00 H new ATOM 274 N ARG A 20 -7.922 1.139 3.648 1.00 0.00 N ATOM 275 CA ARG A 20 -9.066 0.234 3.587 1.00 0.00 C ATOM 276 C ARG A 20 -9.082 -0.473 2.220 1.00 0.00 C ATOM 277 O ARG A 20 -9.130 0.172 1.179 1.00 0.00 O ATOM 278 CB ARG A 20 -10.338 1.072 3.826 1.00 0.00 C ATOM 279 CG ARG A 20 -11.554 0.314 4.367 1.00 0.00 C ATOM 280 CD ARG A 20 -12.178 -0.744 3.409 1.00 0.00 C ATOM 281 NE ARG A 20 -12.119 -0.427 1.957 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.618 0.692 1.394 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.146 1.677 2.106 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.551 0.813 0.082 1.00 0.00 N ATOM 0 H ARG A 20 -8.090 2.069 3.265 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.009 -0.543 4.350 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.095 1.873 4.524 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.619 1.544 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.264 -0.187 5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.324 1.040 4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.673 -1.696 3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.222 -0.885 3.687 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.668 -1.105 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.187 1.606 3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.512 2.506 1.637 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.130 0.071 -0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.920 1.648 -0.373 1.00 0.00 H new ATOM 298 N PHE A 21 -9.040 -1.818 2.281 1.00 0.00 N ATOM 299 CA PHE A 21 -9.041 -2.666 1.092 1.00 0.00 C ATOM 300 C PHE A 21 -10.020 -3.820 1.368 1.00 0.00 C ATOM 301 O PHE A 21 -10.123 -4.299 2.486 1.00 0.00 O ATOM 302 CB PHE A 21 -7.607 -3.163 0.862 1.00 0.00 C ATOM 303 CG PHE A 21 -7.506 -4.220 -0.203 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.892 -3.945 -1.497 1.00 0.00 C ATOM 305 CD2 PHE A 21 -7.017 -5.479 0.085 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.734 -4.872 -2.518 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.848 -6.422 -0.922 1.00 0.00 C ATOM 308 CZ PHE A 21 -7.193 -6.117 -2.231 1.00 0.00 C ATOM 0 H PHE A 21 -9.005 -2.338 3.158 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.359 -2.140 0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.977 -2.318 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.214 -3.561 1.797 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.329 -2.983 -1.723 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.763 -5.734 1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.030 -4.626 -3.527 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.447 -7.396 -0.685 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.042 -6.841 -3.018 1.00 0.00 H new ATOM 318 N GLN A 22 -10.759 -4.223 0.324 1.00 0.00 N ATOM 319 CA GLN A 22 -11.744 -5.306 0.407 1.00 0.00 C ATOM 320 C GLN A 22 -12.850 -5.085 1.476 1.00 0.00 C ATOM 321 O GLN A 22 -13.575 -6.013 1.810 1.00 0.00 O ATOM 322 CB GLN A 22 -11.114 -6.696 0.708 1.00 0.00 C ATOM 323 CG GLN A 22 -10.085 -7.234 -0.304 1.00 0.00 C ATOM 324 CD GLN A 22 -9.150 -8.235 0.399 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.440 -7.904 1.338 1.00 0.00 O ATOM 326 NE2 GLN A 22 -9.186 -9.476 -0.099 1.00 0.00 N ATOM 0 H GLN A 22 -10.688 -3.804 -0.603 1.00 0.00 H new ATOM 0 HA GLN A 22 -12.185 -5.291 -0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.633 -6.645 1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.922 -7.423 0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.596 -7.719 -1.135 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.506 -6.411 -0.723 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.799 -9.693 -0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.600 -10.206 0.307 1.00 0.00 H new ATOM 335 N GLY A 23 -12.946 -3.855 2.014 1.00 0.00 N ATOM 336 CA GLY A 23 -13.935 -3.605 3.067 1.00 0.00 C ATOM 337 C GLY A 23 -13.342 -3.733 4.490 1.00 0.00 C ATOM 338 O GLY A 23 -14.048 -3.579 5.477 1.00 0.00 O ATOM 0 H GLY A 23 -12.375 -3.052 1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.349 -2.605 2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.761 -4.308 2.958 1.00 0.00 H new ATOM 342 N THR A 24 -12.023 -4.003 4.550 1.00 0.00 N ATOM 343 CA THR A 24 -11.290 -4.153 5.804 1.00 0.00 C ATOM 344 C THR A 24 -10.155 -3.112 5.867 1.00 0.00 C ATOM 345 O THR A 24 -9.544 -2.783 4.860 1.00 0.00 O ATOM 346 CB THR A 24 -10.727 -5.589 5.825 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.738 -6.520 5.489 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.075 -5.976 7.160 1.00 0.00 C ATOM 0 H THR A 24 -11.441 -4.122 3.721 1.00 0.00 H new ATOM 0 HA THR A 24 -11.934 -3.989 6.668 1.00 0.00 H new ATOM 0 HB THR A 24 -9.935 -5.614 5.077 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.366 -7.427 5.505 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.702 -6.999 7.100 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.246 -5.300 7.370 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.813 -5.905 7.959 1.00 0.00 H new ATOM 356 N SER A 25 -9.903 -2.615 7.093 1.00 0.00 N ATOM 357 CA SER A 25 -8.836 -1.641 7.309 1.00 0.00 C ATOM 358 C SER A 25 -7.526 -2.376 7.638 1.00 0.00 C ATOM 359 O SER A 25 -7.516 -3.315 8.424 1.00 0.00 O ATOM 360 CB SER A 25 -9.237 -0.716 8.461 1.00 0.00 C ATOM 361 OG SER A 25 -10.607 -0.367 8.300 1.00 0.00 O ATOM 0 H SER A 25 -10.420 -2.872 7.934 1.00 0.00 H new ATOM 0 HA SER A 25 -8.681 -1.046 6.409 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.082 -1.214 9.418 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.615 0.179 8.463 1.00 0.00 H new ATOM 0 HG SER A 25 -10.882 0.225 9.031 1.00 0.00 H new ATOM 367 N TYR A 26 -6.445 -1.897 6.997 1.00 0.00 N ATOM 368 CA TYR A 26 -5.114 -2.461 7.175 1.00 0.00 C ATOM 369 C TYR A 26 -4.168 -1.351 7.667 1.00 0.00 C ATOM 370 O TYR A 26 -4.141 -0.261 7.111 1.00 0.00 O ATOM 371 CB TYR A 26 -4.598 -2.966 5.821 1.00 0.00 C ATOM 372 CG TYR A 26 -5.408 -4.096 5.245 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.543 -3.860 4.476 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.015 -5.411 5.456 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.277 -4.922 3.965 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.757 -6.461 4.942 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.914 -6.226 4.231 1.00 0.00 C ATOM 378 OH TYR A 26 -7.700 -7.283 3.821 1.00 0.00 O ATOM 0 H TYR A 26 -6.479 -1.112 6.346 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.153 -3.279 7.894 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.593 -2.137 5.113 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.565 -3.294 5.936 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.855 -2.846 4.275 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.122 -5.617 6.027 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.143 -4.725 3.351 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.425 -7.476 5.100 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.869 -7.211 2.858 1.00 0.00 H new ATOM 388 N ASP A 27 -3.389 -1.693 8.711 1.00 0.00 N ATOM 389 CA ASP A 27 -2.434 -0.747 9.299 1.00 0.00 C ATOM 390 C ASP A 27 -1.021 -1.361 9.308 1.00 0.00 C ATOM 391 O ASP A 27 -0.217 -1.114 10.198 1.00 0.00 O ATOM 392 CB ASP A 27 -2.885 -0.395 10.727 1.00 0.00 C ATOM 393 CG ASP A 27 -4.163 0.450 10.695 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.248 -0.121 10.586 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.055 1.673 10.773 1.00 0.00 O ATOM 0 H ASP A 27 -3.405 -2.610 9.158 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.404 0.165 8.702 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.061 -1.309 11.295 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.094 0.152 11.240 1.00 0.00 H new ATOM 400 N SER A 28 -0.761 -2.191 8.281 1.00 0.00 N ATOM 401 CA SER A 28 0.526 -2.866 8.214 1.00 0.00 C ATOM 402 C SER A 28 0.694 -3.390 6.790 1.00 0.00 C ATOM 403 O SER A 28 -0.295 -3.646 6.113 1.00 0.00 O ATOM 404 CB SER A 28 0.487 -4.059 9.195 1.00 0.00 C ATOM 405 OG SER A 28 -0.671 -4.850 8.973 1.00 0.00 O ATOM 0 H SER A 28 -1.405 -2.399 7.518 1.00 0.00 H new ATOM 0 HA SER A 28 1.347 -2.197 8.472 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.381 -4.670 9.069 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.493 -3.693 10.222 1.00 0.00 H new ATOM 0 HG SER A 28 -0.679 -5.602 9.601 1.00 0.00 H new ATOM 411 N CYS A 29 1.970 -3.558 6.381 1.00 0.00 N ATOM 412 CA CYS A 29 2.208 -4.093 5.039 1.00 0.00 C ATOM 413 C CYS A 29 1.613 -5.519 4.900 1.00 0.00 C ATOM 414 O CYS A 29 1.724 -6.333 5.816 1.00 0.00 O ATOM 415 CB CYS A 29 3.694 -4.167 4.741 1.00 0.00 C ATOM 416 SG CYS A 29 4.586 -2.710 5.266 1.00 0.00 S ATOM 0 H CYS A 29 2.803 -3.343 6.930 1.00 0.00 H new ATOM 0 HA CYS A 29 1.723 -3.419 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.115 -5.042 5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.837 -4.307 3.670 1.00 0.00 H new ATOM 421 N THR A 30 1.002 -5.780 3.734 1.00 0.00 N ATOM 422 CA THR A 30 0.386 -7.068 3.435 1.00 0.00 C ATOM 423 C THR A 30 1.020 -7.609 2.140 1.00 0.00 C ATOM 424 O THR A 30 1.797 -6.929 1.488 1.00 0.00 O ATOM 425 CB THR A 30 -1.130 -6.849 3.245 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.708 -8.120 2.974 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.377 -5.856 2.085 1.00 0.00 C ATOM 0 H THR A 30 0.925 -5.100 2.977 1.00 0.00 H new ATOM 0 HA THR A 30 0.544 -7.784 4.242 1.00 0.00 H new ATOM 0 HB THR A 30 -1.584 -6.419 4.138 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.371 -8.332 3.664 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.449 -5.706 1.956 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.902 -4.902 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.954 -6.259 1.165 1.00 0.00 H new ATOM 435 N THR A 31 0.605 -8.840 1.797 1.00 0.00 N ATOM 436 CA THR A 31 0.999 -9.491 0.546 1.00 0.00 C ATOM 437 C THR A 31 -0.239 -9.826 -0.314 1.00 0.00 C ATOM 438 O THR A 31 -0.119 -10.402 -1.388 1.00 0.00 O ATOM 439 CB THR A 31 1.796 -10.767 0.868 1.00 0.00 C ATOM 440 OG1 THR A 31 1.292 -11.379 2.046 1.00 0.00 O ATOM 441 CG2 THR A 31 3.268 -10.450 1.125 1.00 0.00 C ATOM 0 H THR A 31 -0.011 -9.406 2.380 1.00 0.00 H new ATOM 0 HA THR A 31 1.626 -8.809 -0.028 1.00 0.00 H new ATOM 0 HB THR A 31 1.697 -11.428 0.007 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.806 -12.191 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.805 -11.372 1.350 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.700 -9.985 0.239 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.351 -9.767 1.970 1.00 0.00 H new ATOM 449 N GLU A 32 -1.435 -9.459 0.194 1.00 0.00 N ATOM 450 CA GLU A 32 -2.663 -9.769 -0.538 1.00 0.00 C ATOM 451 C GLU A 32 -2.632 -9.217 -1.977 1.00 0.00 C ATOM 452 O GLU A 32 -2.341 -8.055 -2.219 1.00 0.00 O ATOM 453 CB GLU A 32 -3.862 -9.198 0.239 1.00 0.00 C ATOM 454 CG GLU A 32 -3.814 -7.671 0.435 1.00 0.00 C ATOM 455 CD GLU A 32 -4.382 -7.211 1.786 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.481 -8.022 2.704 1.00 0.00 O ATOM 457 OE2 GLU A 32 -4.674 -6.031 1.927 1.00 0.00 O ATOM 0 H GLU A 32 -1.567 -8.966 1.077 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.755 -10.852 -0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.780 -9.457 -0.288 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.910 -9.678 1.217 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.781 -7.334 0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.373 -7.191 -0.368 1.00 0.00 H new ATOM 464 N GLY A 33 -2.942 -10.130 -2.915 1.00 0.00 N ATOM 465 CA GLY A 33 -2.983 -9.741 -4.320 1.00 0.00 C ATOM 466 C GLY A 33 -1.623 -9.822 -5.029 1.00 0.00 C ATOM 467 O GLY A 33 -1.561 -9.650 -6.239 1.00 0.00 O ATOM 0 H GLY A 33 -3.160 -11.109 -2.727 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.693 -10.381 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.360 -8.721 -4.393 1.00 0.00 H new ATOM 471 N ARG A 34 -0.548 -10.103 -4.260 1.00 0.00 N ATOM 472 CA ARG A 34 0.766 -10.217 -4.926 1.00 0.00 C ATOM 473 C ARG A 34 1.269 -11.657 -4.790 1.00 0.00 C ATOM 474 O ARG A 34 1.276 -12.241 -3.715 1.00 0.00 O ATOM 475 CB ARG A 34 1.797 -9.304 -4.253 1.00 0.00 C ATOM 476 CG ARG A 34 1.444 -7.812 -4.354 1.00 0.00 C ATOM 477 CD ARG A 34 2.695 -6.918 -4.207 1.00 0.00 C ATOM 478 NE ARG A 34 3.441 -6.916 -5.478 1.00 0.00 N ATOM 479 CZ ARG A 34 3.308 -5.949 -6.413 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.479 -4.933 -6.221 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.011 -6.023 -7.535 1.00 0.00 N ATOM 0 H ARG A 34 -0.556 -10.246 -3.250 1.00 0.00 H new ATOM 0 HA ARG A 34 0.647 -9.931 -5.971 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.885 -9.579 -3.202 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.773 -9.471 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.967 -7.615 -5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.721 -7.556 -3.580 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.402 -5.902 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.328 -7.288 -3.400 1.00 0.00 H new ATOM 0 HE ARG A 34 4.089 -7.682 -5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.934 -4.875 -5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.386 -4.209 -6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.647 -6.806 -7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.916 -5.297 -8.245 1.00 0.00 H new ATOM 495 N THR A 35 1.726 -12.172 -5.944 1.00 0.00 N ATOM 496 CA THR A 35 2.278 -13.518 -6.015 1.00 0.00 C ATOM 497 C THR A 35 3.774 -13.456 -6.371 1.00 0.00 C ATOM 498 O THR A 35 4.355 -14.435 -6.817 1.00 0.00 O ATOM 499 CB THR A 35 1.486 -14.268 -7.097 1.00 0.00 C ATOM 500 OG1 THR A 35 1.423 -13.480 -8.277 1.00 0.00 O ATOM 501 CG2 THR A 35 0.039 -14.522 -6.658 1.00 0.00 C ATOM 0 H THR A 35 1.720 -11.671 -6.833 1.00 0.00 H new ATOM 0 HA THR A 35 2.194 -14.032 -5.058 1.00 0.00 H new ATOM 0 HB THR A 35 1.996 -15.216 -7.270 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.919 -13.962 -8.966 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.492 -15.054 -7.447 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.035 -15.123 -5.748 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.455 -13.570 -6.466 1.00 0.00 H new ATOM 509 N ASP A 36 4.352 -12.254 -6.157 1.00 0.00 N ATOM 510 CA ASP A 36 5.752 -11.993 -6.491 1.00 0.00 C ATOM 511 C ASP A 36 6.665 -11.883 -5.246 1.00 0.00 C ATOM 512 O ASP A 36 7.882 -11.823 -5.378 1.00 0.00 O ATOM 513 CB ASP A 36 5.822 -10.725 -7.361 1.00 0.00 C ATOM 514 CG ASP A 36 5.269 -9.458 -6.688 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.027 -9.450 -5.483 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.079 -8.463 -7.381 1.00 0.00 O ATOM 0 H ASP A 36 3.863 -11.455 -5.754 1.00 0.00 H new ATOM 0 HA ASP A 36 6.136 -12.847 -7.049 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.861 -10.549 -7.641 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.269 -10.902 -8.284 1.00 0.00 H new ATOM 521 N GLY A 37 6.037 -11.908 -4.045 1.00 0.00 N ATOM 522 CA GLY A 37 6.803 -11.917 -2.801 1.00 0.00 C ATOM 523 C GLY A 37 6.909 -10.567 -2.087 1.00 0.00 C ATOM 524 O GLY A 37 7.402 -10.508 -0.967 1.00 0.00 O ATOM 0 H GLY A 37 5.024 -11.922 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.348 -12.635 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.810 -12.275 -3.016 1.00 0.00 H new ATOM 528 N TYR A 38 6.481 -9.484 -2.762 1.00 0.00 N ATOM 529 CA TYR A 38 6.700 -8.164 -2.155 1.00 0.00 C ATOM 530 C TYR A 38 5.539 -7.776 -1.229 1.00 0.00 C ATOM 531 O TYR A 38 4.384 -8.119 -1.444 1.00 0.00 O ATOM 532 CB TYR A 38 7.042 -7.137 -3.252 1.00 0.00 C ATOM 533 CG TYR A 38 8.020 -7.761 -4.217 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.156 -8.426 -3.772 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.767 -7.777 -5.577 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.945 -9.152 -4.633 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.560 -8.496 -6.442 1.00 0.00 C ATOM 538 CZ TYR A 38 9.642 -9.213 -5.977 1.00 0.00 C ATOM 539 OH TYR A 38 10.381 -10.001 -6.829 1.00 0.00 O ATOM 0 H TYR A 38 6.012 -9.491 -3.668 1.00 0.00 H new ATOM 0 HA TYR A 38 7.566 -8.190 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.137 -6.831 -3.777 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.472 -6.239 -2.807 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.425 -8.372 -2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.932 -7.215 -5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.808 -9.678 -4.254 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.332 -8.499 -7.498 1.00 0.00 H new ATOM 0 HH TYR A 38 10.025 -9.922 -7.739 1.00 0.00 H new ATOM 549 N ARG A 39 5.950 -7.063 -0.164 1.00 0.00 N ATOM 550 CA ARG A 39 4.962 -6.617 0.841 1.00 0.00 C ATOM 551 C ARG A 39 4.618 -5.165 0.482 1.00 0.00 C ATOM 552 O ARG A 39 5.515 -4.354 0.285 1.00 0.00 O ATOM 553 CB ARG A 39 5.618 -6.688 2.235 1.00 0.00 C ATOM 554 CG ARG A 39 6.065 -8.109 2.617 1.00 0.00 C ATOM 555 CD ARG A 39 6.688 -8.220 4.033 1.00 0.00 C ATOM 556 NE ARG A 39 5.935 -7.547 5.093 1.00 0.00 N ATOM 557 CZ ARG A 39 4.660 -7.831 5.449 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.953 -8.749 4.799 1.00 0.00 N ATOM 559 NH2 ARG A 39 4.106 -7.167 6.456 1.00 0.00 N ATOM 0 H ARG A 39 6.916 -6.792 0.021 1.00 0.00 H new ATOM 0 HA ARG A 39 4.064 -7.235 0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.481 -6.023 2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.913 -6.322 2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.206 -8.777 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.792 -8.459 1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.785 -9.275 4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.696 -7.806 4.004 1.00 0.00 H new ATOM 0 HE ARG A 39 6.410 -6.803 5.605 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.370 -9.254 4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.994 -8.949 5.082 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.640 -6.453 6.951 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.146 -7.371 6.735 1.00 0.00 H new ATOM 573 N TRP A 40 3.302 -4.886 0.375 1.00 0.00 N ATOM 574 CA TRP A 40 2.839 -3.558 -0.009 1.00 0.00 C ATOM 575 C TRP A 40 1.954 -2.939 1.086 1.00 0.00 C ATOM 576 O TRP A 40 1.407 -3.633 1.936 1.00 0.00 O ATOM 577 CB TRP A 40 2.099 -3.612 -1.358 1.00 0.00 C ATOM 578 CG TRP A 40 0.759 -4.330 -1.298 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.571 -5.709 -1.415 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.566 -3.753 -1.188 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.752 -5.985 -1.406 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.486 -4.820 -1.270 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.034 -2.474 -1.037 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.831 -4.583 -1.204 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.411 -2.221 -0.967 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.310 -3.284 -1.055 1.00 0.00 C ATOM 0 H TRP A 40 2.558 -5.561 0.549 1.00 0.00 H new ATOM 0 HA TRP A 40 3.712 -2.916 -0.126 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.939 -2.594 -1.715 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.735 -4.110 -2.090 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.360 -6.441 -1.500 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.153 -6.919 -1.488 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.335 -1.653 -0.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.526 -5.408 -1.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.773 -1.211 -0.846 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.373 -3.100 -1.008 1.00 0.00 H new ATOM 597 N CYS A 41 1.837 -1.599 0.999 1.00 0.00 N ATOM 598 CA CYS A 41 0.982 -0.814 1.871 1.00 0.00 C ATOM 599 C CYS A 41 0.143 0.099 0.961 1.00 0.00 C ATOM 600 O CYS A 41 0.605 0.506 -0.099 1.00 0.00 O ATOM 601 CB CYS A 41 1.857 0.012 2.819 1.00 0.00 C ATOM 602 SG CYS A 41 2.801 1.297 1.931 1.00 0.00 S ATOM 0 H CYS A 41 2.343 -1.040 0.312 1.00 0.00 H new ATOM 0 HA CYS A 41 0.330 -1.442 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.229 0.481 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.548 -0.649 3.343 1.00 0.00 H new ATOM 607 N GLY A 42 -1.095 0.399 1.392 1.00 0.00 N ATOM 608 CA GLY A 42 -1.917 1.310 0.599 1.00 0.00 C ATOM 609 C GLY A 42 -1.481 2.749 0.895 1.00 0.00 C ATOM 610 O GLY A 42 -0.779 3.001 1.870 1.00 0.00 O ATOM 0 H GLY A 42 -1.527 0.041 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.805 1.092 -0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.971 1.177 0.842 1.00 0.00 H new ATOM 614 N THR A 43 -1.937 3.676 0.025 1.00 0.00 N ATOM 615 CA THR A 43 -1.583 5.080 0.250 1.00 0.00 C ATOM 616 C THR A 43 -2.791 6.009 0.348 1.00 0.00 C ATOM 617 O THR A 43 -2.660 7.219 0.216 1.00 0.00 O ATOM 618 CB THR A 43 -0.546 5.570 -0.782 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.404 4.718 -1.905 1.00 0.00 O ATOM 620 CG2 THR A 43 0.822 5.642 -0.133 1.00 0.00 C ATOM 0 H THR A 43 -2.517 3.488 -0.792 1.00 0.00 H new ATOM 0 HA THR A 43 -1.115 5.122 1.234 1.00 0.00 H new ATOM 0 HB THR A 43 -0.913 6.539 -1.120 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.288 4.410 -2.196 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.553 5.988 -0.863 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.790 6.337 0.706 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.107 4.653 0.225 1.00 0.00 H new ATOM 628 N THR A 44 -3.955 5.404 0.617 1.00 0.00 N ATOM 629 CA THR A 44 -5.148 6.209 0.807 1.00 0.00 C ATOM 630 C THR A 44 -5.999 5.483 1.842 1.00 0.00 C ATOM 631 O THR A 44 -5.788 4.310 2.133 1.00 0.00 O ATOM 632 CB THR A 44 -5.915 6.409 -0.514 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.386 5.148 -0.968 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.040 7.067 -1.596 1.00 0.00 C ATOM 0 H THR A 44 -4.087 4.396 0.704 1.00 0.00 H new ATOM 0 HA THR A 44 -4.888 7.210 1.151 1.00 0.00 H new ATOM 0 HB THR A 44 -6.752 7.081 -0.326 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.131 5.282 -1.590 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.621 7.189 -2.510 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.703 8.043 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.175 6.436 -1.798 1.00 0.00 H new ATOM 642 N GLU A 45 -6.962 6.255 2.369 1.00 0.00 N ATOM 643 CA GLU A 45 -7.914 5.725 3.332 1.00 0.00 C ATOM 644 C GLU A 45 -8.794 4.653 2.659 1.00 0.00 C ATOM 645 O GLU A 45 -9.208 3.686 3.283 1.00 0.00 O ATOM 646 CB GLU A 45 -8.717 6.863 4.018 1.00 0.00 C ATOM 647 CG GLU A 45 -9.983 7.404 3.301 1.00 0.00 C ATOM 648 CD GLU A 45 -9.812 7.998 1.886 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.717 8.014 1.331 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.801 8.440 1.308 1.00 0.00 O ATOM 0 H GLU A 45 -7.094 7.240 2.141 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.380 5.229 4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.018 6.510 5.004 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.039 7.702 4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.705 6.590 3.237 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.424 8.173 3.936 1.00 0.00 H new ATOM 657 N ASP A 46 -9.032 4.883 1.348 1.00 0.00 N ATOM 658 CA ASP A 46 -9.838 3.977 0.528 1.00 0.00 C ATOM 659 C ASP A 46 -8.956 3.488 -0.629 1.00 0.00 C ATOM 660 O ASP A 46 -8.812 4.130 -1.664 1.00 0.00 O ATOM 661 CB ASP A 46 -11.123 4.679 0.036 1.00 0.00 C ATOM 662 CG ASP A 46 -12.138 3.658 -0.470 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.849 2.946 -1.427 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.205 3.518 0.126 1.00 0.00 O ATOM 0 H ASP A 46 -8.672 5.693 0.843 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.172 3.118 1.111 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.559 5.260 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.877 5.380 -0.761 1.00 0.00 H new ATOM 669 N TYR A 47 -8.340 2.320 -0.377 1.00 0.00 N ATOM 670 CA TYR A 47 -7.431 1.787 -1.392 1.00 0.00 C ATOM 671 C TYR A 47 -8.213 1.271 -2.601 1.00 0.00 C ATOM 672 O TYR A 47 -7.770 1.382 -3.738 1.00 0.00 O ATOM 673 CB TYR A 47 -6.578 0.640 -0.821 1.00 0.00 C ATOM 674 CG TYR A 47 -5.698 0.086 -1.906 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.561 0.762 -2.305 1.00 0.00 C ATOM 676 CD2 TYR A 47 -6.039 -1.086 -2.567 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.790 0.271 -3.339 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.259 -1.587 -3.594 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.135 -0.892 -4.004 1.00 0.00 C ATOM 680 OH TYR A 47 -3.389 -1.328 -5.079 1.00 0.00 O ATOM 0 H TYR A 47 -8.447 1.760 0.468 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.776 2.601 -1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.969 1.002 0.007 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.222 -0.144 -0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.275 1.677 -1.807 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.932 -1.618 -2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.899 0.805 -3.635 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.526 -2.517 -4.074 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.256 -0.587 -5.707 1.00 0.00 H new ATOM 690 N ASP A 48 -9.380 0.678 -2.298 1.00 0.00 N ATOM 691 CA ASP A 48 -10.149 0.071 -3.377 1.00 0.00 C ATOM 692 C ASP A 48 -10.447 1.088 -4.503 1.00 0.00 C ATOM 693 O ASP A 48 -10.410 0.766 -5.686 1.00 0.00 O ATOM 694 CB ASP A 48 -11.470 -0.532 -2.854 1.00 0.00 C ATOM 695 CG ASP A 48 -11.231 -1.679 -1.854 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.695 -2.708 -2.249 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.586 -1.545 -0.684 1.00 0.00 O ATOM 0 H ASP A 48 -9.788 0.610 -1.366 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.537 -0.732 -3.789 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -12.059 0.249 -2.374 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -12.057 -0.902 -3.695 1.00 0.00 H new ATOM 702 N ARG A 49 -10.749 2.321 -4.059 1.00 0.00 N ATOM 703 CA ARG A 49 -11.058 3.418 -4.971 1.00 0.00 C ATOM 704 C ARG A 49 -9.825 3.878 -5.788 1.00 0.00 C ATOM 705 O ARG A 49 -9.887 3.957 -7.009 1.00 0.00 O ATOM 706 CB ARG A 49 -11.690 4.562 -4.135 1.00 0.00 C ATOM 707 CG ARG A 49 -11.969 5.905 -4.839 1.00 0.00 C ATOM 708 CD ARG A 49 -12.162 7.077 -3.796 1.00 0.00 C ATOM 709 NE ARG A 49 -10.895 7.328 -3.090 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.821 7.767 -1.813 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.905 8.067 -1.109 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.640 7.876 -1.230 1.00 0.00 N ATOM 0 H ARG A 49 -10.784 2.575 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.770 3.083 -5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.633 4.196 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.032 4.759 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.143 6.145 -5.508 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.863 5.815 -5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.489 7.982 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.942 6.815 -3.081 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.023 7.161 -3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.829 7.969 -1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.814 8.396 -0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.793 7.630 -1.743 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.575 8.206 -0.267 1.00 0.00 H new ATOM 726 N ASP A 50 -8.738 4.214 -5.066 1.00 0.00 N ATOM 727 CA ASP A 50 -7.564 4.827 -5.713 1.00 0.00 C ATOM 728 C ASP A 50 -6.572 3.857 -6.405 1.00 0.00 C ATOM 729 O ASP A 50 -5.948 4.199 -7.401 1.00 0.00 O ATOM 730 CB ASP A 50 -6.812 5.671 -4.669 1.00 0.00 C ATOM 731 CG ASP A 50 -7.773 6.641 -3.968 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.404 7.459 -4.629 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.907 6.567 -2.754 1.00 0.00 O ATOM 0 H ASP A 50 -8.649 4.075 -4.059 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.968 5.426 -6.529 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.345 5.017 -3.933 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.011 6.230 -5.153 1.00 0.00 H new ATOM 738 N LYS A 51 -6.410 2.665 -5.796 1.00 0.00 N ATOM 739 CA LYS A 51 -5.523 1.583 -6.237 1.00 0.00 C ATOM 740 C LYS A 51 -4.017 1.878 -6.120 1.00 0.00 C ATOM 741 O LYS A 51 -3.205 1.076 -6.577 1.00 0.00 O ATOM 742 CB LYS A 51 -5.774 1.120 -7.692 1.00 0.00 C ATOM 743 CG LYS A 51 -7.203 0.593 -7.953 1.00 0.00 C ATOM 744 CD LYS A 51 -8.292 1.670 -7.947 1.00 0.00 C ATOM 745 CE LYS A 51 -9.553 1.292 -8.730 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.221 0.117 -8.179 1.00 0.00 N ATOM 0 H LYS A 51 -6.919 2.425 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.788 0.795 -5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.578 1.954 -8.365 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.059 0.336 -7.940 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.218 0.085 -8.917 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.445 -0.153 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.569 1.885 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.881 2.589 -8.364 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.245 2.134 -8.727 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.288 1.101 -9.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.233 0.149 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.798 -0.744 -8.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.109 0.107 -7.145 1.00 0.00 H new ATOM 760 N LYS A 52 -3.659 3.025 -5.520 1.00 0.00 N ATOM 761 CA LYS A 52 -2.245 3.403 -5.534 1.00 0.00 C ATOM 762 C LYS A 52 -1.602 2.992 -4.200 1.00 0.00 C ATOM 763 O LYS A 52 -2.184 3.163 -3.130 1.00 0.00 O ATOM 764 CB LYS A 52 -2.117 4.913 -5.798 1.00 0.00 C ATOM 765 CG LYS A 52 -2.700 5.328 -7.169 1.00 0.00 C ATOM 766 CD LYS A 52 -1.639 5.561 -8.261 1.00 0.00 C ATOM 767 CE LYS A 52 -0.857 6.869 -8.076 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.706 8.057 -8.166 1.00 0.00 N ATOM 0 H LYS A 52 -4.290 3.671 -5.046 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.718 2.885 -6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.630 5.461 -5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.066 5.198 -5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.390 4.555 -7.507 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.282 6.241 -7.043 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.940 4.725 -8.263 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.127 5.572 -9.236 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.361 6.856 -7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.075 6.929 -8.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.110 8.903 -8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.336 7.972 -8.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.277 8.142 -7.301 1.00 0.00 H new ATOM 782 N TYR A 53 -0.419 2.356 -4.350 1.00 0.00 N ATOM 783 CA TYR A 53 0.255 1.708 -3.235 1.00 0.00 C ATOM 784 C TYR A 53 1.768 1.959 -3.241 1.00 0.00 C ATOM 785 O TYR A 53 2.347 2.575 -4.127 1.00 0.00 O ATOM 786 CB TYR A 53 -0.031 0.189 -3.295 1.00 0.00 C ATOM 787 CG TYR A 53 0.662 -0.512 -4.434 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.100 -0.524 -5.702 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.864 -1.176 -4.230 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.702 -1.215 -6.744 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.466 -1.874 -5.263 1.00 0.00 C ATOM 792 CZ TYR A 53 1.885 -1.905 -6.520 1.00 0.00 C ATOM 793 OH TYR A 53 2.488 -2.644 -7.523 1.00 0.00 O ATOM 0 H TYR A 53 0.078 2.285 -5.238 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.132 2.135 -2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.280 -0.268 -2.356 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.106 0.034 -3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.820 0.013 -5.881 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.333 -1.148 -3.258 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.252 -1.216 -7.726 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.394 -2.397 -5.088 1.00 0.00 H new ATOM 0 HH TYR A 53 3.457 -2.666 -7.376 1.00 0.00 H new ATOM 803 N GLY A 54 2.333 1.440 -2.142 1.00 0.00 N ATOM 804 CA GLY A 54 3.753 1.541 -1.793 1.00 0.00 C ATOM 805 C GLY A 54 4.313 0.166 -1.376 1.00 0.00 C ATOM 806 O GLY A 54 3.542 -0.777 -1.244 1.00 0.00 O ATOM 0 H GLY A 54 1.794 0.921 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.315 1.925 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.882 2.254 -0.978 1.00 0.00 H new ATOM 810 N PHE A 55 5.657 0.066 -1.174 1.00 0.00 N ATOM 811 CA PHE A 55 6.273 -1.236 -0.862 1.00 0.00 C ATOM 812 C PHE A 55 6.814 -1.314 0.588 1.00 0.00 C ATOM 813 O PHE A 55 7.908 -1.813 0.817 1.00 0.00 O ATOM 814 CB PHE A 55 7.407 -1.613 -1.845 1.00 0.00 C ATOM 815 CG PHE A 55 6.952 -2.025 -3.228 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.238 -1.162 -4.048 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.278 -3.285 -3.726 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.900 -1.516 -5.346 1.00 0.00 C ATOM 819 CE2 PHE A 55 6.920 -3.658 -5.015 1.00 0.00 C ATOM 820 CZ PHE A 55 6.237 -2.769 -5.832 1.00 0.00 C ATOM 0 H PHE A 55 6.308 0.849 -1.221 1.00 0.00 H new ATOM 0 HA PHE A 55 5.462 -1.956 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.081 -0.762 -1.941 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.985 -2.430 -1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.940 -0.196 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.817 -3.981 -3.101 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.374 -0.815 -5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.174 -4.642 -5.382 1.00 0.00 H new ATOM 0 HZ PHE A 55 5.970 -3.051 -6.840 1.00 0.00 H new ATOM 830 N CYS A 56 5.949 -0.884 1.542 1.00 0.00 N ATOM 831 CA CYS A 56 6.312 -1.071 3.014 1.00 0.00 C ATOM 832 C CYS A 56 7.495 -0.140 3.422 1.00 0.00 C ATOM 833 O CYS A 56 8.141 0.450 2.565 1.00 0.00 O ATOM 834 CB CYS A 56 6.776 -2.566 3.195 1.00 0.00 C ATOM 835 SG CYS A 56 6.457 -3.351 4.794 1.00 0.00 S ATOM 0 H CYS A 56 5.051 -0.434 1.363 1.00 0.00 H new ATOM 0 HA CYS A 56 5.450 -0.828 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.291 -3.165 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.849 -2.611 3.006 1.00 0.00 H new ATOM 840 N PRO A 57 7.801 -0.025 4.758 1.00 0.00 N ATOM 841 CA PRO A 57 9.112 0.510 5.153 1.00 0.00 C ATOM 842 C PRO A 57 10.167 -0.611 4.955 1.00 0.00 C ATOM 843 O PRO A 57 10.180 -1.304 3.945 1.00 0.00 O ATOM 844 CB PRO A 57 8.886 0.901 6.628 1.00 0.00 C ATOM 845 CG PRO A 57 7.860 -0.121 7.124 1.00 0.00 C ATOM 846 CD PRO A 57 6.935 -0.333 5.916 1.00 0.00 C ATOM 0 HA PRO A 57 9.479 1.362 4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.811 0.850 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.511 1.920 6.719 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.339 -1.052 7.429 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.310 0.252 7.988 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.558 -1.355 5.874 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.067 0.326 5.955 1.00 0.00 H new ATOM 854 N GLU A 58 11.008 -0.795 5.985 1.00 0.00 N ATOM 855 CA GLU A 58 11.999 -1.857 5.982 1.00 0.00 C ATOM 856 C GLU A 58 11.273 -3.194 6.217 1.00 0.00 C ATOM 857 O GLU A 58 10.087 -3.238 6.519 1.00 0.00 O ATOM 858 CB GLU A 58 13.041 -1.587 7.087 1.00 0.00 C ATOM 859 CG GLU A 58 13.902 -0.329 6.843 1.00 0.00 C ATOM 860 CD GLU A 58 13.107 0.989 6.899 1.00 0.00 C ATOM 861 OE1 GLU A 58 12.263 1.133 7.783 1.00 0.00 O ATOM 862 OE2 GLU A 58 13.325 1.846 6.046 1.00 0.00 O ATOM 0 H GLU A 58 11.013 -0.217 6.825 1.00 0.00 H new ATOM 0 HA GLU A 58 12.523 -1.898 5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.525 -1.482 8.041 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.697 -2.453 7.173 1.00 0.00 H new ATOM 0 HG2 GLU A 58 14.697 -0.295 7.587 1.00 0.00 H new ATOM 0 HG3 GLU A 58 14.382 -0.412 5.868 1.00 0.00 H new ATOM 869 N THR A 59 12.063 -4.273 6.068 1.00 0.00 N ATOM 870 CA THR A 59 11.582 -5.641 6.225 1.00 0.00 C ATOM 871 C THR A 59 10.790 -5.860 7.534 1.00 0.00 C ATOM 872 O THR A 59 9.787 -6.565 7.573 1.00 0.00 O ATOM 873 CB THR A 59 12.820 -6.556 6.173 1.00 0.00 C ATOM 874 OG1 THR A 59 13.727 -5.963 5.253 1.00 0.00 O ATOM 875 CG2 THR A 59 12.453 -7.992 5.767 1.00 0.00 C ATOM 0 H THR A 59 13.054 -4.211 5.835 1.00 0.00 H new ATOM 0 HA THR A 59 10.878 -5.870 5.425 1.00 0.00 H new ATOM 0 HB THR A 59 13.275 -6.642 7.160 1.00 0.00 H new ATOM 0 HG1 THR A 59 14.535 -6.514 5.189 1.00 0.00 H new ATOM 0 HG21 THR A 59 13.354 -8.605 5.742 1.00 0.00 H new ATOM 0 HG22 THR A 59 11.752 -8.407 6.491 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.992 -7.984 4.779 1.00 0.00 H new ATOM 883 N ALA A 60 11.336 -5.221 8.581 1.00 0.00 N ATOM 884 CA ALA A 60 10.796 -5.258 9.926 1.00 0.00 C ATOM 885 C ALA A 60 11.555 -4.204 10.753 1.00 0.00 C ATOM 886 O ALA A 60 11.097 -3.866 11.842 1.00 0.00 O ATOM 887 CB ALA A 60 10.976 -6.651 10.547 1.00 0.00 C ATOM 888 OXT ALA A 60 12.599 -3.735 10.290 1.00 0.00 O ATOM 0 H ALA A 60 12.182 -4.656 8.502 1.00 0.00 H new ATOM 0 HA ALA A 60 9.727 -5.044 9.911 1.00 0.00 H new ATOM 0 HB1 ALA A 60 10.564 -6.656 11.556 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.455 -7.391 9.939 1.00 0.00 H new ATOM 0 HB3 ALA A 60 12.037 -6.897 10.588 1.00 0.00 H new TER 894 ALA A 60