USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 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= 1.61 K(o=2.8,f=-4.1!) USER MOD Set 1.2: A 26 TYR OH : rot -146:sc= 1.22 USER MOD Single : A 1 THR N :NH3+ -122:sc= 1.11 (180deg=0.0682) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.273 USER MOD Single : A 5 THR OG1 : rot -101:sc= 0.025 USER MOD Single : A 6 MET CE :methyl 172:sc= -0.0554 (180deg=-0.147) USER MOD Single : A 9 ASN : amide:sc= 0.0632 K(o=0.063,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.0787 X(o=-0.079,f=-0.1) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= 1.07 (180deg=0.764) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.155 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0747 USER MOD Single : A 31 THR OG1 : rot 180:sc=0.000551 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 53:sc= 0.588 USER MOD Single : A 44 THR OG1 : rot 167:sc= 1.28 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -171:sc= 2.07 (180deg=1.86) USER MOD Single : A 52 LYS NZ :NH3+ -115:sc= -0.0204! (180deg=-5.33!) USER MOD Single : A 53 TYR OH : rot 30:sc= -0.695 USER MOD Single : A 59 THR OG1 : rot 69:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.745 7.018 10.542 1.00 0.00 N ATOM 2 CA THR A 1 5.424 8.043 9.772 1.00 0.00 C ATOM 3 C THR A 1 5.080 7.695 8.331 1.00 0.00 C ATOM 4 O THR A 1 4.358 6.725 8.135 1.00 0.00 O ATOM 5 CB THR A 1 6.932 7.930 10.085 1.00 0.00 C ATOM 6 OG1 THR A 1 7.123 6.645 10.672 1.00 0.00 O ATOM 7 CG2 THR A 1 7.382 9.026 11.063 1.00 0.00 C ATOM 0 H1 THR A 1 4.086 7.465 11.211 1.00 0.00 H new ATOM 0 H2 THR A 1 4.216 6.394 9.899 1.00 0.00 H new ATOM 0 H3 THR A 1 5.446 6.458 11.069 1.00 0.00 H new ATOM 0 HA THR A 1 5.136 9.071 9.990 1.00 0.00 H new ATOM 0 HB THR A 1 7.522 8.053 9.177 1.00 0.00 H new ATOM 0 HG1 THR A 1 8.071 6.522 10.889 1.00 0.00 H new ATOM 0 HG21 THR A 1 8.448 8.919 11.263 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.191 10.006 10.625 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.826 8.932 11.996 1.00 0.00 H new ATOM 17 N ALA A 2 5.600 8.497 7.386 1.00 0.00 N ATOM 18 CA ALA A 2 5.384 8.246 5.968 1.00 0.00 C ATOM 19 C ALA A 2 6.565 7.394 5.479 1.00 0.00 C ATOM 20 O ALA A 2 7.693 7.612 5.902 1.00 0.00 O ATOM 21 CB ALA A 2 5.343 9.598 5.247 1.00 0.00 C ATOM 0 H ALA A 2 6.169 9.319 7.587 1.00 0.00 H new ATOM 0 HA ALA A 2 4.449 7.721 5.774 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.182 9.437 4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.529 10.201 5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.289 10.119 5.396 1.00 0.00 H new ATOM 27 N LEU A 3 6.249 6.416 4.607 1.00 0.00 N ATOM 28 CA LEU A 3 7.258 5.498 4.102 1.00 0.00 C ATOM 29 C LEU A 3 7.460 5.717 2.583 1.00 0.00 C ATOM 30 O LEU A 3 6.545 6.097 1.865 1.00 0.00 O ATOM 31 CB LEU A 3 6.805 4.037 4.243 1.00 0.00 C ATOM 32 CG LEU A 3 6.270 3.455 5.571 1.00 0.00 C ATOM 33 CD1 LEU A 3 7.337 3.237 6.645 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.026 4.146 6.117 1.00 0.00 C ATOM 0 H LEU A 3 5.309 6.252 4.248 1.00 0.00 H new ATOM 0 HA LEU A 3 8.165 5.687 4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.025 3.880 3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.654 3.418 3.952 1.00 0.00 H new ATOM 0 HG LEU A 3 5.940 2.458 5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.872 2.827 7.542 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.089 2.540 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.811 4.189 6.885 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.725 3.669 7.050 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.245 5.198 6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.217 4.066 5.391 1.00 0.00 H new ATOM 46 N PHE A 4 8.703 5.408 2.164 1.00 0.00 N ATOM 47 CA PHE A 4 9.173 5.473 0.772 1.00 0.00 C ATOM 48 C PHE A 4 8.275 4.628 -0.178 1.00 0.00 C ATOM 49 O PHE A 4 7.557 3.749 0.271 1.00 0.00 O ATOM 50 CB PHE A 4 10.626 4.927 0.781 1.00 0.00 C ATOM 51 CG PHE A 4 11.471 5.607 1.827 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.809 6.951 1.693 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.920 4.906 2.944 1.00 0.00 C ATOM 54 CE1 PHE A 4 12.575 7.586 2.662 1.00 0.00 C ATOM 55 CE2 PHE A 4 12.686 5.539 3.914 1.00 0.00 C ATOM 56 CZ PHE A 4 13.013 6.881 3.774 1.00 0.00 C ATOM 0 H PHE A 4 9.429 5.096 2.809 1.00 0.00 H new ATOM 0 HA PHE A 4 9.130 6.496 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.610 3.853 0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.076 5.073 -0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.473 7.504 0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.670 3.861 3.057 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.830 8.629 2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 4 13.027 4.987 4.777 1.00 0.00 H new ATOM 0 HZ PHE A 4 13.607 7.375 4.529 1.00 0.00 H new ATOM 66 N THR A 5 8.381 4.894 -1.502 1.00 0.00 N ATOM 67 CA THR A 5 7.595 4.168 -2.503 1.00 0.00 C ATOM 68 C THR A 5 8.368 2.968 -3.094 1.00 0.00 C ATOM 69 O THR A 5 7.821 1.912 -3.389 1.00 0.00 O ATOM 70 CB THR A 5 7.364 5.152 -3.652 1.00 0.00 C ATOM 71 OG1 THR A 5 8.621 5.792 -3.873 1.00 0.00 O ATOM 72 CG2 THR A 5 6.265 6.179 -3.329 1.00 0.00 C ATOM 0 H THR A 5 9.002 5.604 -1.890 1.00 0.00 H new ATOM 0 HA THR A 5 6.682 3.795 -2.039 1.00 0.00 H new ATOM 0 HB THR A 5 7.014 4.630 -4.542 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.614 6.680 -3.458 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.138 6.855 -4.175 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.327 5.659 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.550 6.752 -2.447 1.00 0.00 H new ATOM 80 N MET A 6 9.672 3.249 -3.227 1.00 0.00 N ATOM 81 CA MET A 6 10.744 2.351 -3.657 1.00 0.00 C ATOM 82 C MET A 6 10.302 1.155 -4.545 1.00 0.00 C ATOM 83 O MET A 6 10.411 -0.005 -4.173 1.00 0.00 O ATOM 84 CB MET A 6 11.524 1.915 -2.399 1.00 0.00 C ATOM 85 CG MET A 6 10.651 1.627 -1.162 1.00 0.00 C ATOM 86 SD MET A 6 9.590 0.184 -1.341 1.00 0.00 S ATOM 87 CE MET A 6 10.821 -1.116 -1.158 1.00 0.00 C ATOM 0 H MET A 6 10.028 4.182 -3.020 1.00 0.00 H new ATOM 0 HA MET A 6 11.391 2.905 -4.337 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.098 1.019 -2.637 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.242 2.695 -2.146 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.299 1.485 -0.297 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.031 2.499 -0.956 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.322 -2.084 -1.100 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.492 -1.105 -2.017 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.395 -0.948 -0.247 1.00 0.00 H new ATOM 97 N GLY A 7 9.831 1.522 -5.755 1.00 0.00 N ATOM 98 CA GLY A 7 9.389 0.529 -6.741 1.00 0.00 C ATOM 99 C GLY A 7 7.986 0.888 -7.249 1.00 0.00 C ATOM 100 O GLY A 7 7.663 0.787 -8.424 1.00 0.00 O ATOM 0 H GLY A 7 9.750 2.490 -6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.090 0.495 -7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.380 -0.464 -6.291 1.00 0.00 H new ATOM 104 N GLY A 8 7.233 1.385 -6.253 1.00 0.00 N ATOM 105 CA GLY A 8 5.889 1.941 -6.360 1.00 0.00 C ATOM 106 C GLY A 8 5.627 2.838 -7.583 1.00 0.00 C ATOM 107 O GLY A 8 6.538 3.298 -8.257 1.00 0.00 O ATOM 0 H GLY A 8 7.577 1.407 -5.293 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.176 1.116 -6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.683 2.519 -5.459 1.00 0.00 H new ATOM 111 N ASN A 9 4.311 3.063 -7.809 1.00 0.00 N ATOM 112 CA ASN A 9 3.863 3.871 -8.953 1.00 0.00 C ATOM 113 C ASN A 9 3.073 5.119 -8.515 1.00 0.00 C ATOM 114 O ASN A 9 2.568 5.864 -9.345 1.00 0.00 O ATOM 115 CB ASN A 9 3.044 3.016 -9.952 1.00 0.00 C ATOM 116 CG ASN A 9 1.644 2.613 -9.446 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.165 3.097 -8.432 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.999 1.706 -10.194 1.00 0.00 N ATOM 0 H ASN A 9 3.559 2.701 -7.223 1.00 0.00 H new ATOM 0 HA ASN A 9 4.760 4.226 -9.461 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.934 3.572 -10.883 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.607 2.112 -10.185 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.067 1.392 -9.924 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.440 1.330 -11.033 1.00 0.00 H new ATOM 125 N ALA A 10 3.000 5.332 -7.187 1.00 0.00 N ATOM 126 CA ALA A 10 2.233 6.454 -6.647 1.00 0.00 C ATOM 127 C ALA A 10 2.889 7.847 -6.821 1.00 0.00 C ATOM 128 O ALA A 10 2.683 8.730 -6.001 1.00 0.00 O ATOM 129 CB ALA A 10 1.959 6.183 -5.167 1.00 0.00 C ATOM 0 H ALA A 10 3.456 4.749 -6.485 1.00 0.00 H new ATOM 0 HA ALA A 10 1.313 6.508 -7.229 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.387 7.010 -4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.390 5.259 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.905 6.087 -4.634 1.00 0.00 H new ATOM 135 N GLU A 11 3.683 8.014 -7.898 1.00 0.00 N ATOM 136 CA GLU A 11 4.313 9.295 -8.230 1.00 0.00 C ATOM 137 C GLU A 11 5.068 9.955 -7.051 1.00 0.00 C ATOM 138 O GLU A 11 5.076 11.167 -6.887 1.00 0.00 O ATOM 139 CB GLU A 11 3.249 10.227 -8.835 1.00 0.00 C ATOM 140 CG GLU A 11 2.690 9.673 -10.168 1.00 0.00 C ATOM 141 CD GLU A 11 1.180 9.869 -10.360 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.456 10.126 -9.398 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.690 9.672 -11.471 1.00 0.00 O ATOM 0 H GLU A 11 3.901 7.265 -8.555 1.00 0.00 H new ATOM 0 HA GLU A 11 5.095 9.100 -8.964 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.433 10.356 -8.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.683 11.212 -9.005 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.213 10.155 -10.994 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.915 8.608 -10.226 1.00 0.00 H new ATOM 150 N GLY A 12 5.723 9.081 -6.259 1.00 0.00 N ATOM 151 CA GLY A 12 6.536 9.562 -5.132 1.00 0.00 C ATOM 152 C GLY A 12 5.720 9.728 -3.836 1.00 0.00 C ATOM 153 O GLY A 12 6.290 9.964 -2.779 1.00 0.00 O ATOM 0 H GLY A 12 5.705 8.068 -6.376 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.353 8.863 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.987 10.518 -5.397 1.00 0.00 H new ATOM 157 N GLN A 13 4.382 9.588 -3.941 1.00 0.00 N ATOM 158 CA GLN A 13 3.560 9.695 -2.738 1.00 0.00 C ATOM 159 C GLN A 13 3.895 8.500 -1.811 1.00 0.00 C ATOM 160 O GLN A 13 3.872 7.359 -2.251 1.00 0.00 O ATOM 161 CB GLN A 13 2.055 9.677 -3.069 1.00 0.00 C ATOM 162 CG GLN A 13 1.547 10.923 -3.822 1.00 0.00 C ATOM 163 CD GLN A 13 1.577 12.154 -2.909 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.531 12.916 -2.879 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.483 12.294 -2.152 1.00 0.00 N ATOM 0 H GLN A 13 3.875 9.409 -4.808 1.00 0.00 H new ATOM 0 HA GLN A 13 3.779 10.645 -2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.839 8.793 -3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.494 9.576 -2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.166 11.101 -4.702 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.531 10.751 -4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.279 11.620 -2.227 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.411 13.075 -1.500 1.00 0.00 H new ATOM 174 N PRO A 14 4.219 8.790 -0.524 1.00 0.00 N ATOM 175 CA PRO A 14 4.626 7.750 0.417 1.00 0.00 C ATOM 176 C PRO A 14 3.442 6.849 0.803 1.00 0.00 C ATOM 177 O PRO A 14 2.300 7.290 0.779 1.00 0.00 O ATOM 178 CB PRO A 14 5.128 8.539 1.632 1.00 0.00 C ATOM 179 CG PRO A 14 4.397 9.884 1.571 1.00 0.00 C ATOM 180 CD PRO A 14 4.196 10.125 0.074 1.00 0.00 C ATOM 0 HA PRO A 14 5.379 7.081 0.000 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.907 8.013 2.561 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.209 8.677 1.593 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.445 9.846 2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.985 10.680 2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.250 10.630 -0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.985 10.756 -0.335 1.00 0.00 H new ATOM 188 N CYS A 15 3.769 5.584 1.162 1.00 0.00 N ATOM 189 CA CYS A 15 2.732 4.620 1.567 1.00 0.00 C ATOM 190 C CYS A 15 1.717 5.244 2.541 1.00 0.00 C ATOM 191 O CYS A 15 2.061 6.025 3.422 1.00 0.00 O ATOM 192 CB CYS A 15 3.325 3.467 2.385 1.00 0.00 C ATOM 193 SG CYS A 15 4.226 2.218 1.448 1.00 0.00 S ATOM 0 H CYS A 15 4.721 5.219 1.178 1.00 0.00 H new ATOM 0 HA CYS A 15 2.279 4.296 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.997 3.886 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.515 2.975 2.924 1.00 0.00 H new ATOM 198 N LYS A 16 0.458 4.819 2.326 1.00 0.00 N ATOM 199 CA LYS A 16 -0.654 5.292 3.122 1.00 0.00 C ATOM 200 C LYS A 16 -1.234 4.108 3.904 1.00 0.00 C ATOM 201 O LYS A 16 -1.775 3.160 3.354 1.00 0.00 O ATOM 202 CB LYS A 16 -1.690 5.916 2.171 1.00 0.00 C ATOM 203 CG LYS A 16 -2.868 6.682 2.823 1.00 0.00 C ATOM 204 CD LYS A 16 -2.437 7.691 3.901 1.00 0.00 C ATOM 205 CE LYS A 16 -2.236 7.030 5.270 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.787 7.650 6.469 1.00 0.00 N ATOM 0 H LYS A 16 0.201 4.147 1.603 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.344 6.050 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.168 6.601 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.104 5.121 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.420 7.210 2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.555 5.962 3.268 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.509 8.174 3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.191 8.474 3.985 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.649 6.023 5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.162 6.925 5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.909 6.929 7.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.137 8.387 6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.709 8.077 6.247 1.00 0.00 H new ATOM 220 N PHE A 17 -1.097 4.259 5.230 1.00 0.00 N ATOM 221 CA PHE A 17 -1.644 3.322 6.198 1.00 0.00 C ATOM 222 C PHE A 17 -2.645 4.148 7.044 1.00 0.00 C ATOM 223 O PHE A 17 -2.327 5.274 7.438 1.00 0.00 O ATOM 224 CB PHE A 17 -0.522 2.774 7.110 1.00 0.00 C ATOM 225 CG PHE A 17 0.564 1.996 6.402 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.296 1.148 5.332 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.879 2.103 6.838 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.316 0.440 4.711 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.898 1.392 6.224 1.00 0.00 C ATOM 230 CZ PHE A 17 2.625 0.563 5.152 1.00 0.00 C ATOM 0 H PHE A 17 -0.599 5.042 5.654 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.116 2.469 5.711 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.063 3.611 7.636 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.973 2.131 7.866 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.719 1.039 4.980 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.111 2.752 7.670 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.089 -0.211 3.879 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.911 1.486 6.585 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.420 0.019 4.665 1.00 0.00 H new ATOM 240 N PRO A 18 -3.872 3.616 7.281 1.00 0.00 N ATOM 241 CA PRO A 18 -4.449 2.431 6.643 1.00 0.00 C ATOM 242 C PRO A 18 -4.988 2.754 5.231 1.00 0.00 C ATOM 243 O PRO A 18 -5.523 3.832 4.998 1.00 0.00 O ATOM 244 CB PRO A 18 -5.621 2.062 7.561 1.00 0.00 C ATOM 245 CG PRO A 18 -6.058 3.395 8.176 1.00 0.00 C ATOM 246 CD PRO A 18 -4.772 4.222 8.260 1.00 0.00 C ATOM 0 HA PRO A 18 -3.714 1.636 6.520 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.433 1.597 7.001 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.316 1.351 8.329 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.808 3.890 7.558 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.501 3.251 9.161 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.960 5.270 8.028 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.346 4.189 9.263 1.00 0.00 H new ATOM 254 N PHE A 19 -4.829 1.767 4.328 1.00 0.00 N ATOM 255 CA PHE A 19 -5.391 1.848 2.979 1.00 0.00 C ATOM 256 C PHE A 19 -6.437 0.727 2.893 1.00 0.00 C ATOM 257 O PHE A 19 -6.228 -0.367 3.399 1.00 0.00 O ATOM 258 CB PHE A 19 -4.359 1.713 1.839 1.00 0.00 C ATOM 259 CG PHE A 19 -3.588 0.365 1.852 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.601 0.114 2.833 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.806 -0.658 0.897 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.820 -1.066 2.800 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.037 -1.813 0.884 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.037 -2.010 1.815 1.00 0.00 C ATOM 0 H PHE A 19 -4.314 0.906 4.515 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.814 2.842 2.834 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.871 1.819 0.883 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.643 2.532 1.910 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.440 0.835 3.621 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.588 -0.536 0.162 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.055 -1.228 3.545 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.223 -2.568 0.135 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.426 -2.900 1.773 1.00 0.00 H new ATOM 274 N ARG A 20 -7.578 1.060 2.269 1.00 0.00 N ATOM 275 CA ARG A 20 -8.699 0.133 2.159 1.00 0.00 C ATOM 276 C ARG A 20 -8.692 -0.468 0.741 1.00 0.00 C ATOM 277 O ARG A 20 -8.851 0.244 -0.246 1.00 0.00 O ATOM 278 CB ARG A 20 -10.002 0.939 2.423 1.00 0.00 C ATOM 279 CG ARG A 20 -11.304 0.125 2.606 1.00 0.00 C ATOM 280 CD ARG A 20 -12.578 0.865 2.055 1.00 0.00 C ATOM 281 NE ARG A 20 -12.417 1.307 0.641 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.248 0.421 -0.363 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.243 -0.879 -0.141 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.074 0.819 -1.608 1.00 0.00 N ATOM 0 H ARG A 20 -7.742 1.968 1.834 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.630 -0.682 2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.851 1.543 3.317 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.148 1.630 1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.200 -0.834 2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.445 -0.089 3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.439 0.201 2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.789 1.732 2.681 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.435 2.304 0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.369 -1.235 0.807 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.113 -1.528 -0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.065 1.815 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.948 0.131 -2.350 1.00 0.00 H new ATOM 298 N PHE A 21 -8.502 -1.802 0.697 1.00 0.00 N ATOM 299 CA PHE A 21 -8.481 -2.535 -0.567 1.00 0.00 C ATOM 300 C PHE A 21 -9.335 -3.796 -0.355 1.00 0.00 C ATOM 301 O PHE A 21 -9.350 -4.370 0.724 1.00 0.00 O ATOM 302 CB PHE A 21 -7.020 -2.870 -0.918 1.00 0.00 C ATOM 303 CG PHE A 21 -6.875 -3.858 -2.049 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.556 -3.646 -3.230 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.066 -4.981 -1.948 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.411 -4.484 -4.324 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.911 -5.835 -3.036 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.572 -5.584 -4.230 1.00 0.00 C ATOM 0 H PHE A 21 -8.362 -2.384 1.523 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.888 -1.960 -1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.500 -1.950 -1.184 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.526 -3.271 -0.033 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.223 -2.800 -3.304 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.554 -5.193 -1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.946 -4.282 -5.240 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.271 -6.701 -2.950 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.434 -6.239 -5.078 1.00 0.00 H new ATOM 318 N GLN A 22 -10.077 -4.169 -1.417 1.00 0.00 N ATOM 319 CA GLN A 22 -10.961 -5.341 -1.407 1.00 0.00 C ATOM 320 C GLN A 22 -12.125 -5.220 -0.390 1.00 0.00 C ATOM 321 O GLN A 22 -12.853 -6.175 -0.156 1.00 0.00 O ATOM 322 CB GLN A 22 -10.218 -6.682 -1.135 1.00 0.00 C ATOM 323 CG GLN A 22 -9.089 -7.048 -2.122 1.00 0.00 C ATOM 324 CD GLN A 22 -8.036 -7.939 -1.446 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.204 -7.476 -0.677 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.100 -9.229 -1.787 1.00 0.00 N ATOM 0 H GLN A 22 -10.077 -3.663 -2.303 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.365 -5.360 -2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.796 -6.642 -0.131 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.952 -7.488 -1.140 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.509 -7.565 -2.985 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.617 -6.139 -2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.820 -9.550 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.429 -9.893 -1.400 1.00 0.00 H new ATOM 335 N GLY A 23 -12.261 -4.017 0.201 1.00 0.00 N ATOM 336 CA GLY A 23 -13.301 -3.788 1.201 1.00 0.00 C ATOM 337 C GLY A 23 -12.764 -3.888 2.638 1.00 0.00 C ATOM 338 O GLY A 23 -13.511 -3.709 3.589 1.00 0.00 O ATOM 0 H GLY A 23 -11.672 -3.208 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.738 -2.801 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.100 -4.516 1.063 1.00 0.00 H new ATOM 342 N THR A 24 -11.450 -4.167 2.755 1.00 0.00 N ATOM 343 CA THR A 24 -10.824 -4.310 4.065 1.00 0.00 C ATOM 344 C THR A 24 -9.682 -3.293 4.207 1.00 0.00 C ATOM 345 O THR A 24 -9.003 -2.945 3.250 1.00 0.00 O ATOM 346 CB THR A 24 -10.327 -5.764 4.177 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.356 -6.664 3.810 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.786 -6.124 5.569 1.00 0.00 C ATOM 0 H THR A 24 -10.818 -4.294 1.965 1.00 0.00 H new ATOM 0 HA THR A 24 -11.527 -4.108 4.873 1.00 0.00 H new ATOM 0 HB THR A 24 -9.488 -5.852 3.486 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.027 -7.584 3.884 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.454 -7.162 5.573 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.946 -5.474 5.812 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.574 -5.992 6.311 1.00 0.00 H new ATOM 356 N SER A 25 -9.531 -2.834 5.462 1.00 0.00 N ATOM 357 CA SER A 25 -8.499 -1.885 5.837 1.00 0.00 C ATOM 358 C SER A 25 -7.206 -2.661 6.149 1.00 0.00 C ATOM 359 O SER A 25 -7.195 -3.631 6.895 1.00 0.00 O ATOM 360 CB SER A 25 -9.020 -1.112 7.058 1.00 0.00 C ATOM 361 OG SER A 25 -9.930 -1.940 7.780 1.00 0.00 O ATOM 0 H SER A 25 -10.129 -3.119 6.238 1.00 0.00 H new ATOM 0 HA SER A 25 -8.272 -1.178 5.039 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.189 -0.818 7.699 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.517 -0.196 6.739 1.00 0.00 H new ATOM 0 HG SER A 25 -10.265 -1.453 8.562 1.00 0.00 H new ATOM 367 N TYR A 26 -6.127 -2.173 5.517 1.00 0.00 N ATOM 368 CA TYR A 26 -4.801 -2.753 5.637 1.00 0.00 C ATOM 369 C TYR A 26 -3.855 -1.660 6.154 1.00 0.00 C ATOM 370 O TYR A 26 -3.833 -0.550 5.638 1.00 0.00 O ATOM 371 CB TYR A 26 -4.364 -3.231 4.243 1.00 0.00 C ATOM 372 CG TYR A 26 -5.286 -4.258 3.627 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.804 -5.308 4.375 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.633 -4.185 2.282 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.615 -6.258 3.782 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.450 -5.149 1.695 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.939 -6.195 2.451 1.00 0.00 C ATOM 378 OH TYR A 26 -7.748 -7.181 1.930 1.00 0.00 O ATOM 0 H TYR A 26 -6.162 -1.357 4.906 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.788 -3.598 6.326 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.301 -2.369 3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.362 -3.654 4.313 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.572 -5.383 5.427 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.263 -3.367 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.002 -7.069 4.381 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.701 -5.078 0.647 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.487 -7.362 1.003 1.00 0.00 H new ATOM 388 N ASP A 27 -3.095 -2.035 7.204 1.00 0.00 N ATOM 389 CA ASP A 27 -2.173 -1.107 7.866 1.00 0.00 C ATOM 390 C ASP A 27 -0.723 -1.635 7.790 1.00 0.00 C ATOM 391 O ASP A 27 0.104 -1.418 8.663 1.00 0.00 O ATOM 392 CB ASP A 27 -2.667 -0.912 9.314 1.00 0.00 C ATOM 393 CG ASP A 27 -2.313 0.480 9.860 1.00 0.00 C ATOM 394 OD1 ASP A 27 -2.808 1.463 9.310 1.00 0.00 O ATOM 395 OD2 ASP A 27 -1.566 0.570 10.831 1.00 0.00 O ATOM 0 H ASP A 27 -3.106 -2.972 7.606 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.161 -0.139 7.366 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.747 -1.052 9.350 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.225 -1.676 9.954 1.00 0.00 H new ATOM 400 N SER A 28 -0.462 -2.366 6.689 1.00 0.00 N ATOM 401 CA SER A 28 0.865 -2.920 6.462 1.00 0.00 C ATOM 402 C SER A 28 0.875 -3.381 5.002 1.00 0.00 C ATOM 403 O SER A 28 -0.174 -3.443 4.370 1.00 0.00 O ATOM 404 CB SER A 28 1.129 -4.086 7.443 1.00 0.00 C ATOM 405 OG SER A 28 0.115 -5.070 7.337 1.00 0.00 O ATOM 0 H SER A 28 -1.145 -2.578 5.962 1.00 0.00 H new ATOM 0 HA SER A 28 1.657 -2.192 6.638 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.100 -4.533 7.231 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.169 -3.707 8.464 1.00 0.00 H new ATOM 0 HG SER A 28 0.301 -5.800 7.964 1.00 0.00 H new ATOM 411 N CYS A 29 2.086 -3.678 4.493 1.00 0.00 N ATOM 412 CA CYS A 29 2.178 -4.109 3.101 1.00 0.00 C ATOM 413 C CYS A 29 1.369 -5.420 2.873 1.00 0.00 C ATOM 414 O CYS A 29 1.512 -6.351 3.662 1.00 0.00 O ATOM 415 CB CYS A 29 3.636 -4.407 2.777 1.00 0.00 C ATOM 416 SG CYS A 29 4.821 -3.196 3.390 1.00 0.00 S ATOM 0 H CYS A 29 2.969 -3.629 5.001 1.00 0.00 H new ATOM 0 HA CYS A 29 1.778 -3.317 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.891 -5.383 3.190 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.743 -4.481 1.695 1.00 0.00 H new ATOM 421 N THR A 30 0.560 -5.488 1.794 1.00 0.00 N ATOM 422 CA THR A 30 -0.209 -6.698 1.484 1.00 0.00 C ATOM 423 C THR A 30 0.331 -7.307 0.182 1.00 0.00 C ATOM 424 O THR A 30 0.924 -6.624 -0.641 1.00 0.00 O ATOM 425 CB THR A 30 -1.715 -6.378 1.359 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.401 -7.612 1.194 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.040 -5.448 0.167 1.00 0.00 C ATOM 0 H THR A 30 0.427 -4.723 1.132 1.00 0.00 H new ATOM 0 HA THR A 30 -0.097 -7.417 2.296 1.00 0.00 H new ATOM 0 HB THR A 30 -2.030 -5.849 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.363 -7.443 1.113 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.113 -5.261 0.133 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.511 -4.503 0.288 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.725 -5.924 -0.762 1.00 0.00 H new ATOM 435 N THR A 31 0.082 -8.622 0.048 1.00 0.00 N ATOM 436 CA THR A 31 0.486 -9.365 -1.145 1.00 0.00 C ATOM 437 C THR A 31 -0.705 -9.580 -2.086 1.00 0.00 C ATOM 438 O THR A 31 -0.549 -10.091 -3.187 1.00 0.00 O ATOM 439 CB THR A 31 1.134 -10.712 -0.755 1.00 0.00 C ATOM 440 OG1 THR A 31 1.305 -10.757 0.658 1.00 0.00 O ATOM 441 CG2 THR A 31 2.480 -10.907 -1.472 1.00 0.00 C ATOM 0 H THR A 31 -0.396 -9.185 0.752 1.00 0.00 H new ATOM 0 HA THR A 31 1.230 -8.773 -1.678 1.00 0.00 H new ATOM 0 HB THR A 31 0.478 -11.525 -1.066 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.714 -11.611 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.913 -11.863 -1.179 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.323 -10.895 -2.551 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.160 -10.101 -1.196 1.00 0.00 H new ATOM 449 N GLU A 32 -1.900 -9.177 -1.616 1.00 0.00 N ATOM 450 CA GLU A 32 -3.079 -9.377 -2.451 1.00 0.00 C ATOM 451 C GLU A 32 -2.922 -8.623 -3.790 1.00 0.00 C ATOM 452 O GLU A 32 -2.942 -7.399 -3.836 1.00 0.00 O ATOM 453 CB GLU A 32 -4.327 -8.909 -1.683 1.00 0.00 C ATOM 454 CG GLU A 32 -4.661 -9.783 -0.461 1.00 0.00 C ATOM 455 CD GLU A 32 -5.077 -11.195 -0.899 1.00 0.00 C ATOM 456 OE1 GLU A 32 -6.249 -11.388 -1.218 1.00 0.00 O ATOM 457 OE2 GLU A 32 -4.223 -12.078 -0.928 1.00 0.00 O ATOM 0 H GLU A 32 -2.064 -8.735 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.191 -10.436 -2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.177 -7.881 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.181 -8.905 -2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.794 -9.842 0.198 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.466 -9.323 0.112 1.00 0.00 H new ATOM 464 N GLY A 33 -2.756 -9.427 -4.862 1.00 0.00 N ATOM 465 CA GLY A 33 -2.611 -8.889 -6.213 1.00 0.00 C ATOM 466 C GLY A 33 -1.232 -9.158 -6.839 1.00 0.00 C ATOM 467 O GLY A 33 -1.086 -9.088 -8.052 1.00 0.00 O ATOM 0 H GLY A 33 -2.720 -10.445 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.381 -9.321 -6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.785 -7.813 -6.187 1.00 0.00 H new ATOM 471 N ARG A 34 -0.232 -9.450 -5.982 1.00 0.00 N ATOM 472 CA ARG A 34 1.121 -9.697 -6.519 1.00 0.00 C ATOM 473 C ARG A 34 1.638 -11.053 -6.019 1.00 0.00 C ATOM 474 O ARG A 34 1.724 -11.304 -4.825 1.00 0.00 O ATOM 475 CB ARG A 34 2.055 -8.583 -6.033 1.00 0.00 C ATOM 476 CG ARG A 34 1.640 -7.215 -6.609 1.00 0.00 C ATOM 477 CD ARG A 34 2.829 -6.242 -6.755 1.00 0.00 C ATOM 478 NE ARG A 34 3.667 -6.670 -7.892 1.00 0.00 N ATOM 479 CZ ARG A 34 3.397 -6.318 -9.175 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.576 -5.317 -9.475 1.00 0.00 N ATOM 481 NH2 ARG A 34 3.969 -6.989 -10.166 1.00 0.00 N ATOM 0 H ARG A 34 -0.325 -9.518 -4.969 1.00 0.00 H new ATOM 0 HA ARG A 34 1.089 -9.709 -7.608 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.039 -8.542 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.079 -8.809 -6.329 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.175 -7.362 -7.584 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.887 -6.766 -5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.466 -5.227 -6.916 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.418 -6.228 -5.838 1.00 0.00 H new ATOM 0 HE ARG A 34 4.482 -7.254 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.126 -4.786 -8.730 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.396 -5.080 -10.451 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.604 -7.760 -9.960 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.774 -6.734 -11.134 1.00 0.00 H new ATOM 495 N THR A 35 2.011 -11.889 -7.003 1.00 0.00 N ATOM 496 CA THR A 35 2.526 -13.226 -6.713 1.00 0.00 C ATOM 497 C THR A 35 4.009 -13.319 -7.122 1.00 0.00 C ATOM 498 O THR A 35 4.515 -14.382 -7.452 1.00 0.00 O ATOM 499 CB THR A 35 1.664 -14.252 -7.478 1.00 0.00 C ATOM 500 OG1 THR A 35 0.332 -13.756 -7.493 1.00 0.00 O ATOM 501 CG2 THR A 35 1.716 -15.646 -6.828 1.00 0.00 C ATOM 0 H THR A 35 1.964 -11.660 -7.996 1.00 0.00 H new ATOM 0 HA THR A 35 2.469 -13.437 -5.645 1.00 0.00 H new ATOM 0 HB THR A 35 2.049 -14.373 -8.491 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.246 -14.384 -7.975 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.095 -16.337 -7.399 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.745 -16.005 -6.819 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.344 -15.585 -5.805 1.00 0.00 H new ATOM 509 N ASP A 36 4.665 -12.141 -7.083 1.00 0.00 N ATOM 510 CA ASP A 36 6.068 -12.013 -7.482 1.00 0.00 C ATOM 511 C ASP A 36 6.998 -11.696 -6.291 1.00 0.00 C ATOM 512 O ASP A 36 8.190 -11.472 -6.466 1.00 0.00 O ATOM 513 CB ASP A 36 6.169 -10.914 -8.554 1.00 0.00 C ATOM 514 CG ASP A 36 5.678 -9.533 -8.089 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.337 -9.352 -6.922 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.631 -8.630 -8.915 1.00 0.00 O ATOM 0 H ASP A 36 4.238 -11.267 -6.777 1.00 0.00 H new ATOM 0 HA ASP A 36 6.402 -12.971 -7.881 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.207 -10.829 -8.874 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.590 -11.218 -9.426 1.00 0.00 H new ATOM 521 N GLY A 37 6.404 -11.708 -5.078 1.00 0.00 N ATOM 522 CA GLY A 37 7.181 -11.473 -3.863 1.00 0.00 C ATOM 523 C GLY A 37 7.018 -10.064 -3.286 1.00 0.00 C ATOM 524 O GLY A 37 7.280 -9.834 -2.111 1.00 0.00 O ATOM 0 H GLY A 37 5.409 -11.875 -4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.885 -12.201 -3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.235 -11.647 -4.078 1.00 0.00 H new ATOM 528 N TYR A 38 6.619 -9.117 -4.154 1.00 0.00 N ATOM 529 CA TYR A 38 6.592 -7.728 -3.697 1.00 0.00 C ATOM 530 C TYR A 38 5.260 -7.369 -3.022 1.00 0.00 C ATOM 531 O TYR A 38 4.255 -7.089 -3.663 1.00 0.00 O ATOM 532 CB TYR A 38 6.973 -6.801 -4.868 1.00 0.00 C ATOM 533 CG TYR A 38 8.175 -7.368 -5.584 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.335 -7.707 -4.902 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.131 -7.640 -6.939 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.376 -8.348 -5.537 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.168 -8.282 -7.576 1.00 0.00 C ATOM 538 CZ TYR A 38 10.300 -8.655 -6.880 1.00 0.00 C ATOM 539 OH TYR A 38 11.330 -9.329 -7.500 1.00 0.00 O ATOM 0 H TYR A 38 6.328 -9.277 -5.118 1.00 0.00 H new ATOM 0 HA TYR A 38 7.337 -7.586 -2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.135 -6.706 -5.559 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.195 -5.800 -4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.423 -7.464 -3.853 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.264 -7.342 -7.510 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.261 -8.613 -4.978 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.095 -8.496 -8.632 1.00 0.00 H new ATOM 0 HH TYR A 38 11.110 -9.464 -8.446 1.00 0.00 H new ATOM 549 N ARG A 39 5.343 -7.355 -1.673 1.00 0.00 N ATOM 550 CA ARG A 39 4.163 -6.876 -0.909 1.00 0.00 C ATOM 551 C ARG A 39 4.112 -5.354 -1.155 1.00 0.00 C ATOM 552 O ARG A 39 5.150 -4.703 -1.148 1.00 0.00 O ATOM 553 CB ARG A 39 4.351 -7.187 0.594 1.00 0.00 C ATOM 554 CG ARG A 39 4.422 -8.677 0.951 1.00 0.00 C ATOM 555 CD ARG A 39 4.583 -8.864 2.476 1.00 0.00 C ATOM 556 NE ARG A 39 3.352 -8.487 3.188 1.00 0.00 N ATOM 557 CZ ARG A 39 2.415 -9.362 3.615 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.572 -10.670 3.441 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.330 -8.890 4.219 1.00 0.00 N ATOM 0 H ARG A 39 6.150 -7.646 -1.120 1.00 0.00 H new ATOM 0 HA ARG A 39 3.238 -7.361 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.266 -6.704 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.527 -6.737 1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.518 -9.181 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.260 -9.141 0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.829 -9.903 2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.415 -8.257 2.834 1.00 0.00 H new ATOM 0 HE ARG A 39 3.195 -7.496 3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.409 -11.026 2.979 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.856 -11.318 3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.217 -7.885 4.352 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.610 -9.533 4.549 1.00 0.00 H new ATOM 573 N TRP A 40 2.897 -4.833 -1.418 1.00 0.00 N ATOM 574 CA TRP A 40 2.719 -3.426 -1.748 1.00 0.00 C ATOM 575 C TRP A 40 1.816 -2.743 -0.703 1.00 0.00 C ATOM 576 O TRP A 40 1.138 -3.402 0.075 1.00 0.00 O ATOM 577 CB TRP A 40 2.119 -3.349 -3.166 1.00 0.00 C ATOM 578 CG TRP A 40 0.763 -4.029 -3.227 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.525 -5.372 -3.542 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.531 -3.429 -2.998 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.811 -5.601 -3.518 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.488 -4.442 -3.192 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.940 -2.168 -2.662 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.814 -4.167 -3.052 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.300 -1.875 -2.512 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.240 -2.887 -2.710 1.00 0.00 C ATOM 0 H TRP A 40 2.032 -5.374 -1.405 1.00 0.00 H new ATOM 0 HA TRP A 40 3.672 -2.897 -1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.019 -2.306 -3.465 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.797 -3.821 -3.877 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.283 -6.107 -3.768 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.253 -6.500 -3.713 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.206 -1.390 -2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.542 -4.949 -3.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.618 -0.878 -2.246 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.294 -2.678 -2.598 1.00 0.00 H new ATOM 597 N CYS A 41 1.834 -1.397 -0.728 1.00 0.00 N ATOM 598 CA CYS A 41 1.001 -0.586 0.151 1.00 0.00 C ATOM 599 C CYS A 41 0.168 0.374 -0.711 1.00 0.00 C ATOM 600 O CYS A 41 0.636 0.855 -1.733 1.00 0.00 O ATOM 601 CB CYS A 41 1.893 0.238 1.077 1.00 0.00 C ATOM 602 SG CYS A 41 2.859 1.465 0.143 1.00 0.00 S ATOM 0 H CYS A 41 2.425 -0.854 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 41 0.351 -1.231 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.279 0.745 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.568 -0.424 1.619 1.00 0.00 H new ATOM 607 N GLY A 42 -1.075 0.643 -0.278 1.00 0.00 N ATOM 608 CA GLY A 42 -1.874 1.611 -1.027 1.00 0.00 C ATOM 609 C GLY A 42 -1.380 3.014 -0.668 1.00 0.00 C ATOM 610 O GLY A 42 -0.631 3.181 0.288 1.00 0.00 O ATOM 0 H GLY A 42 -1.524 0.229 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.778 1.436 -2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.930 1.505 -0.780 1.00 0.00 H new ATOM 614 N THR A 43 -1.826 4.003 -1.471 1.00 0.00 N ATOM 615 CA THR A 43 -1.383 5.379 -1.222 1.00 0.00 C ATOM 616 C THR A 43 -2.544 6.348 -0.979 1.00 0.00 C ATOM 617 O THR A 43 -2.383 7.559 -1.060 1.00 0.00 O ATOM 618 CB THR A 43 -0.436 5.857 -2.343 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.308 4.891 -3.369 1.00 0.00 O ATOM 620 CG2 THR A 43 0.966 6.100 -1.782 1.00 0.00 C ATOM 0 H THR A 43 -2.462 3.880 -2.259 1.00 0.00 H new ATOM 0 HA THR A 43 -0.819 5.374 -0.290 1.00 0.00 H new ATOM 0 HB THR A 43 -0.868 6.772 -2.747 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.198 4.632 -3.688 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.625 6.437 -2.582 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.920 6.863 -1.005 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.354 5.174 -1.358 1.00 0.00 H new ATOM 628 N THR A 44 -3.703 5.758 -0.654 1.00 0.00 N ATOM 629 CA THR A 44 -4.881 6.548 -0.351 1.00 0.00 C ATOM 630 C THR A 44 -5.708 5.723 0.632 1.00 0.00 C ATOM 631 O THR A 44 -5.450 4.542 0.842 1.00 0.00 O ATOM 632 CB THR A 44 -5.684 6.825 -1.635 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.972 5.571 -2.234 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.916 7.738 -2.604 1.00 0.00 C ATOM 0 H THR A 44 -3.839 4.749 -0.597 1.00 0.00 H new ATOM 0 HA THR A 44 -4.613 7.515 0.075 1.00 0.00 H new ATOM 0 HB THR A 44 -6.605 7.353 -1.389 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.656 5.688 -2.926 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.517 7.909 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.709 8.692 -2.118 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.976 7.262 -2.885 1.00 0.00 H new ATOM 642 N GLU A 45 -6.721 6.409 1.197 1.00 0.00 N ATOM 643 CA GLU A 45 -7.652 5.744 2.094 1.00 0.00 C ATOM 644 C GLU A 45 -8.423 4.668 1.301 1.00 0.00 C ATOM 645 O GLU A 45 -8.593 3.546 1.752 1.00 0.00 O ATOM 646 CB GLU A 45 -8.546 6.826 2.727 1.00 0.00 C ATOM 647 CG GLU A 45 -9.570 6.274 3.727 1.00 0.00 C ATOM 648 CD GLU A 45 -10.799 5.617 3.071 1.00 0.00 C ATOM 649 OE1 GLU A 45 -11.297 6.157 2.085 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.242 4.576 3.554 1.00 0.00 O ATOM 0 H GLU A 45 -6.903 7.401 1.045 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.154 5.220 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.914 7.556 3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.075 7.357 1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.078 5.542 4.367 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.906 7.086 4.372 1.00 0.00 H new ATOM 657 N ASP A 46 -8.822 5.072 0.075 1.00 0.00 N ATOM 658 CA ASP A 46 -9.548 4.162 -0.820 1.00 0.00 C ATOM 659 C ASP A 46 -8.606 3.730 -1.952 1.00 0.00 C ATOM 660 O ASP A 46 -8.376 4.460 -2.908 1.00 0.00 O ATOM 661 CB ASP A 46 -10.817 4.824 -1.412 1.00 0.00 C ATOM 662 CG ASP A 46 -11.721 3.735 -1.976 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.372 3.115 -2.976 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.749 3.436 -1.378 1.00 0.00 O ATOM 0 H ASP A 46 -8.655 6.003 -0.306 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.875 3.297 -0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.342 5.389 -0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.544 5.531 -2.195 1.00 0.00 H new ATOM 669 N TYR A 47 -8.059 2.510 -1.793 1.00 0.00 N ATOM 670 CA TYR A 47 -7.127 2.061 -2.832 1.00 0.00 C ATOM 671 C TYR A 47 -7.873 1.618 -4.102 1.00 0.00 C ATOM 672 O TYR A 47 -7.413 1.862 -5.213 1.00 0.00 O ATOM 673 CB TYR A 47 -6.247 0.902 -2.323 1.00 0.00 C ATOM 674 CG TYR A 47 -5.397 0.373 -3.449 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.265 1.053 -3.869 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.766 -0.781 -4.128 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.528 0.588 -4.944 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.017 -1.257 -5.190 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.897 -0.568 -5.610 1.00 0.00 C ATOM 680 OH TYR A 47 -3.176 -1.028 -6.693 1.00 0.00 O ATOM 0 H TYR A 47 -8.229 1.866 -1.020 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.490 2.911 -3.079 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.612 1.247 -1.507 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.875 0.105 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.956 1.951 -3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.653 -1.316 -3.822 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.654 1.134 -5.267 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.309 -2.168 -5.691 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.583 -1.853 -7.031 1.00 0.00 H new ATOM 690 N ASP A 48 -9.009 0.921 -3.880 1.00 0.00 N ATOM 691 CA ASP A 48 -9.723 0.328 -5.011 1.00 0.00 C ATOM 692 C ASP A 48 -10.044 1.362 -6.111 1.00 0.00 C ATOM 693 O ASP A 48 -9.987 1.064 -7.296 1.00 0.00 O ATOM 694 CB ASP A 48 -11.043 -0.353 -4.578 1.00 0.00 C ATOM 695 CG ASP A 48 -10.846 -1.589 -3.674 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.384 -2.617 -4.151 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.175 -1.532 -2.492 1.00 0.00 O ATOM 0 H ASP A 48 -9.431 0.764 -2.965 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.044 -0.424 -5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.659 0.375 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.595 -0.652 -5.469 1.00 0.00 H new ATOM 702 N ARG A 49 -10.413 2.575 -5.658 1.00 0.00 N ATOM 703 CA ARG A 49 -10.771 3.628 -6.610 1.00 0.00 C ATOM 704 C ARG A 49 -9.507 4.215 -7.299 1.00 0.00 C ATOM 705 O ARG A 49 -9.478 4.410 -8.514 1.00 0.00 O ATOM 706 CB ARG A 49 -11.624 4.723 -5.893 1.00 0.00 C ATOM 707 CG ARG A 49 -12.387 5.752 -6.769 1.00 0.00 C ATOM 708 CD ARG A 49 -12.398 7.183 -6.115 1.00 0.00 C ATOM 709 NE ARG A 49 -11.325 7.950 -6.792 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.087 8.102 -6.272 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.806 7.699 -5.040 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.126 8.637 -7.016 1.00 0.00 N ATOM 0 H ARG A 49 -10.469 2.839 -4.674 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.381 3.199 -7.405 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.355 4.216 -5.263 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.962 5.278 -5.229 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.923 5.806 -7.754 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.412 5.413 -6.918 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -13.366 7.666 -6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.217 7.123 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.531 8.383 -7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.530 7.266 -4.467 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.865 7.822 -4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.325 8.930 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.189 8.755 -6.631 1.00 0.00 H new ATOM 726 N ASP A 50 -8.469 4.507 -6.483 1.00 0.00 N ATOM 727 CA ASP A 50 -7.243 5.100 -7.038 1.00 0.00 C ATOM 728 C ASP A 50 -6.438 4.152 -7.961 1.00 0.00 C ATOM 729 O ASP A 50 -6.202 4.477 -9.120 1.00 0.00 O ATOM 730 CB ASP A 50 -6.312 5.632 -5.931 1.00 0.00 C ATOM 731 CG ASP A 50 -6.916 6.863 -5.258 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.848 7.949 -5.825 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.482 6.752 -4.178 1.00 0.00 O ATOM 0 H ASP A 50 -8.457 4.347 -5.476 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.600 5.925 -7.654 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.141 4.853 -5.188 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.341 5.885 -6.357 1.00 0.00 H new ATOM 738 N LYS A 51 -5.993 3.007 -7.404 1.00 0.00 N ATOM 739 CA LYS A 51 -5.117 2.062 -8.098 1.00 0.00 C ATOM 740 C LYS A 51 -3.693 2.612 -8.281 1.00 0.00 C ATOM 741 O LYS A 51 -3.074 2.451 -9.326 1.00 0.00 O ATOM 742 CB LYS A 51 -5.621 1.515 -9.451 1.00 0.00 C ATOM 743 CG LYS A 51 -6.962 0.744 -9.344 1.00 0.00 C ATOM 744 CD LYS A 51 -8.232 1.572 -9.533 1.00 0.00 C ATOM 745 CE LYS A 51 -8.340 2.346 -10.854 1.00 0.00 C ATOM 746 NZ LYS A 51 -8.111 3.778 -10.666 1.00 0.00 N ATOM 0 H LYS A 51 -6.236 2.718 -6.457 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.119 1.212 -7.416 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.742 2.345 -10.147 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.863 0.854 -9.872 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.959 -0.054 -10.087 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.006 0.267 -8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.091 0.906 -9.454 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.304 2.284 -8.711 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.614 1.953 -11.566 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.328 2.190 -11.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.341 4.285 -11.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.716 4.128 -9.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.113 3.941 -10.423 1.00 0.00 H new ATOM 760 N LYS A 52 -3.202 3.256 -7.209 1.00 0.00 N ATOM 761 CA LYS A 52 -1.827 3.735 -7.211 1.00 0.00 C ATOM 762 C LYS A 52 -1.253 3.317 -5.854 1.00 0.00 C ATOM 763 O LYS A 52 -1.932 3.424 -4.834 1.00 0.00 O ATOM 764 CB LYS A 52 -1.752 5.254 -7.459 1.00 0.00 C ATOM 765 CG LYS A 52 -2.301 5.704 -8.834 1.00 0.00 C ATOM 766 CD LYS A 52 -1.273 5.668 -9.988 1.00 0.00 C ATOM 767 CE LYS A 52 -0.307 6.863 -9.966 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.972 8.137 -10.224 1.00 0.00 N ATOM 0 H LYS A 52 -3.727 3.449 -6.356 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.243 3.305 -8.025 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.308 5.766 -6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.713 5.573 -7.374 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.145 5.067 -9.098 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.686 6.720 -8.741 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.700 4.743 -9.928 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.803 5.654 -10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.186 6.907 -8.995 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.472 6.708 -10.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.623 8.536 -11.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.999 7.986 -10.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.769 8.798 -9.448 1.00 0.00 H new ATOM 782 N TYR A 53 -0.029 2.759 -5.913 1.00 0.00 N ATOM 783 CA TYR A 53 0.569 2.130 -4.746 1.00 0.00 C ATOM 784 C TYR A 53 2.079 2.380 -4.652 1.00 0.00 C ATOM 785 O TYR A 53 2.722 2.983 -5.509 1.00 0.00 O ATOM 786 CB TYR A 53 0.252 0.613 -4.824 1.00 0.00 C ATOM 787 CG TYR A 53 0.889 -0.220 -5.918 1.00 0.00 C ATOM 788 CD1 TYR A 53 1.739 0.259 -6.910 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.603 -1.573 -5.916 1.00 0.00 C ATOM 790 CE1 TYR A 53 2.290 -0.597 -7.857 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.139 -2.439 -6.851 1.00 0.00 C ATOM 792 CZ TYR A 53 1.993 -1.959 -7.827 1.00 0.00 C ATOM 793 OH TYR A 53 2.520 -2.860 -8.734 1.00 0.00 O ATOM 0 H TYR A 53 0.551 2.736 -6.752 1.00 0.00 H new ATOM 0 HA TYR A 53 0.147 2.567 -3.841 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.533 0.170 -3.869 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.829 0.508 -4.919 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.975 1.312 -6.945 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.060 -1.966 -5.160 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.950 -0.206 -8.618 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.891 -3.490 -6.819 1.00 0.00 H new ATOM 0 HH TYR A 53 3.403 -2.551 -9.027 1.00 0.00 H new ATOM 803 N GLY A 54 2.580 1.788 -3.565 1.00 0.00 N ATOM 804 CA GLY A 54 4.000 1.741 -3.252 1.00 0.00 C ATOM 805 C GLY A 54 4.407 0.284 -2.977 1.00 0.00 C ATOM 806 O GLY A 54 3.543 -0.579 -2.879 1.00 0.00 O ATOM 0 H GLY A 54 1.996 1.322 -2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.581 2.144 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.214 2.362 -2.382 1.00 0.00 H new ATOM 810 N PHE A 55 5.734 0.028 -2.867 1.00 0.00 N ATOM 811 CA PHE A 55 6.206 -1.338 -2.588 1.00 0.00 C ATOM 812 C PHE A 55 6.551 -1.330 -1.101 1.00 0.00 C ATOM 813 O PHE A 55 6.689 -0.261 -0.530 1.00 0.00 O ATOM 814 CB PHE A 55 7.444 -1.759 -3.413 1.00 0.00 C ATOM 815 CG PHE A 55 7.167 -2.096 -4.858 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.067 -1.601 -5.556 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.050 -2.933 -5.533 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.870 -1.909 -6.890 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.844 -3.258 -6.866 1.00 0.00 C ATOM 820 CZ PHE A 55 6.756 -2.742 -7.552 1.00 0.00 C ATOM 0 H PHE A 55 6.470 0.728 -2.964 1.00 0.00 H new ATOM 0 HA PHE A 55 5.436 -2.059 -2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.176 -0.952 -3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.902 -2.625 -2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.357 -0.966 -5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.907 -3.335 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.022 -1.498 -7.417 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.535 -3.916 -7.372 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.601 -2.987 -8.592 1.00 0.00 H new ATOM 830 N CYS A 56 6.629 -2.541 -0.507 1.00 0.00 N ATOM 831 CA CYS A 56 6.840 -2.621 0.977 1.00 0.00 C ATOM 832 C CYS A 56 8.106 -1.841 1.404 1.00 0.00 C ATOM 833 O CYS A 56 9.219 -2.297 1.164 1.00 0.00 O ATOM 834 CB CYS A 56 7.044 -4.091 1.469 1.00 0.00 C ATOM 835 SG CYS A 56 6.563 -4.254 3.214 1.00 0.00 S ATOM 0 H CYS A 56 6.555 -3.437 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 56 5.940 -2.195 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.450 -4.771 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 56 8.088 -4.380 1.345 1.00 0.00 H new ATOM 840 N PRO A 57 7.940 -0.653 2.051 1.00 0.00 N ATOM 841 CA PRO A 57 9.122 0.110 2.430 1.00 0.00 C ATOM 842 C PRO A 57 9.443 -0.212 3.895 1.00 0.00 C ATOM 843 O PRO A 57 8.686 0.140 4.794 1.00 0.00 O ATOM 844 CB PRO A 57 8.646 1.547 2.280 1.00 0.00 C ATOM 845 CG PRO A 57 7.131 1.489 2.513 1.00 0.00 C ATOM 846 CD PRO A 57 6.677 0.049 2.357 1.00 0.00 C ATOM 0 HA PRO A 57 10.019 -0.097 1.846 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.132 2.201 3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.878 1.939 1.290 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.886 1.858 3.509 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.613 2.129 1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.212 -0.331 3.267 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.947 -0.062 1.555 1.00 0.00 H new ATOM 854 N GLU A 58 10.586 -0.907 4.092 1.00 0.00 N ATOM 855 CA GLU A 58 10.949 -1.317 5.472 1.00 0.00 C ATOM 856 C GLU A 58 9.752 -2.104 6.062 1.00 0.00 C ATOM 857 O GLU A 58 9.343 -3.111 5.499 1.00 0.00 O ATOM 858 CB GLU A 58 11.389 -0.058 6.257 1.00 0.00 C ATOM 859 CG GLU A 58 12.045 -0.343 7.617 1.00 0.00 C ATOM 860 CD GLU A 58 13.300 -1.212 7.463 1.00 0.00 C ATOM 861 OE1 GLU A 58 14.364 -0.665 7.183 1.00 0.00 O ATOM 862 OE2 GLU A 58 13.189 -2.427 7.617 1.00 0.00 O ATOM 0 H GLU A 58 11.241 -1.184 3.361 1.00 0.00 H new ATOM 0 HA GLU A 58 11.802 -1.994 5.520 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.089 0.509 5.644 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.517 0.577 6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.309 0.598 8.099 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.331 -0.846 8.269 1.00 0.00 H new ATOM 869 N THR A 59 9.178 -1.571 7.158 1.00 0.00 N ATOM 870 CA THR A 59 7.987 -2.141 7.784 1.00 0.00 C ATOM 871 C THR A 59 8.266 -3.506 8.455 1.00 0.00 C ATOM 872 O THR A 59 8.323 -3.590 9.676 1.00 0.00 O ATOM 873 CB THR A 59 6.795 -2.135 6.796 1.00 0.00 C ATOM 874 OG1 THR A 59 6.618 -0.827 6.275 1.00 0.00 O ATOM 875 CG2 THR A 59 5.470 -2.515 7.466 1.00 0.00 C ATOM 0 H THR A 59 9.531 -0.737 7.627 1.00 0.00 H new ATOM 0 HA THR A 59 7.691 -1.500 8.614 1.00 0.00 H new ATOM 0 HB THR A 59 7.034 -2.866 6.024 1.00 0.00 H new ATOM 0 HG1 THR A 59 7.368 -0.606 5.684 1.00 0.00 H new ATOM 0 HG21 THR A 59 4.669 -2.494 6.727 1.00 0.00 H new ATOM 0 HG22 THR A 59 5.549 -3.517 7.887 1.00 0.00 H new ATOM 0 HG23 THR A 59 5.248 -1.804 8.262 1.00 0.00 H new ATOM 883 N ALA A 60 8.422 -4.528 7.590 1.00 0.00 N ATOM 884 CA ALA A 60 8.651 -5.920 7.963 1.00 0.00 C ATOM 885 C ALA A 60 7.324 -6.595 8.377 1.00 0.00 C ATOM 886 O ALA A 60 7.368 -7.663 8.987 1.00 0.00 O ATOM 887 CB ALA A 60 9.766 -6.077 9.013 1.00 0.00 C ATOM 888 OXT ALA A 60 6.260 -6.051 8.074 1.00 0.00 O ATOM 0 H ALA A 60 8.389 -4.392 6.580 1.00 0.00 H new ATOM 0 HA ALA A 60 9.020 -6.446 7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.894 -7.133 9.253 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.700 -5.680 8.614 1.00 0.00 H new ATOM 0 HB3 ALA A 60 9.495 -5.530 9.916 1.00 0.00 H new TER 894 ALA A 60