USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 45 GLN : amide:sc= -1.18 K(o=-1.5,f=-14!) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -108:sc= -0.29 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0341 (180deg=-0.362) USER MOD Single : A 34 TYR OH : rot 178:sc= 0.16 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.188 F(o=-1,f=-0.19) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 52 ASN : amide:sc= -0.0756 K(o=-0.076,f=-1.8!) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.0972 F(o=-1.2,f=-0.097) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -43:sc= 1.24 USER MOD Single : A 64 ASN : amide:sc=-0.00486 K(o=-0.0049,f=-1.3) USER MOD Single : A 66 TYR OH : rot -41:sc= -1.86! USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.155 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ -138:sc= -0.0258 (180deg=-0.454) USER MOD Single : A 80 ASN : amide:sc= -0.142 K(o=-0.14,f=-1.7!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.602 -8.207 4.121 1.00 0.19 N ATOM 89 CA ARG A 30 71.492 -7.557 5.080 1.00 0.19 C ATOM 90 C ARG A 30 70.981 -6.163 5.437 1.00 0.15 C ATOM 91 O ARG A 30 70.387 -5.483 4.604 1.00 0.13 O ATOM 92 CB ARG A 30 72.907 -7.445 4.503 1.00 0.21 C ATOM 93 CG ARG A 30 73.421 -8.821 4.063 1.00 0.59 C ATOM 94 CD ARG A 30 73.666 -9.711 5.285 1.00 0.95 C ATOM 95 NE ARG A 30 74.679 -9.108 6.156 1.00 1.70 N ATOM 96 CZ ARG A 30 74.775 -9.367 7.469 1.00 2.16 C ATOM 97 NH1 ARG A 30 73.960 -10.192 8.082 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.712 -8.777 8.160 1.00 2.74 N ATOM 0 HA ARG A 30 71.515 -8.168 5.982 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.906 -6.762 3.653 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.578 -7.022 5.251 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.696 -9.293 3.400 1.00 0.59 H new ATOM 0 HG3 ARG A 30 74.345 -8.708 3.496 1.00 0.59 H new ATOM 0 HD2 ARG A 30 72.736 -9.847 5.837 1.00 0.95 H new ATOM 0 HD3 ARG A 30 73.994 -10.700 4.964 1.00 0.95 H new ATOM 0 HE ARG A 30 75.346 -8.457 5.742 1.00 1.70 H new ATOM 0 HH11 ARG A 30 73.221 -10.662 7.559 1.00 2.37 H new ATOM 0 HH12 ARG A 30 74.065 -10.363 9.082 1.00 2.37 H new ATOM 0 HH21 ARG A 30 76.355 -8.132 7.701 1.00 2.74 H new ATOM 0 HH22 ARG A 30 75.801 -8.961 9.159 1.00 2.74 H new ATOM 112 N LYS A 31 71.187 -5.752 6.687 1.00 0.15 N ATOM 113 CA LYS A 31 70.870 -4.383 7.083 1.00 0.13 C ATOM 114 C LYS A 31 72.052 -3.471 6.771 1.00 0.11 C ATOM 115 O LYS A 31 73.203 -3.843 7.002 1.00 0.13 O ATOM 116 CB LYS A 31 70.549 -4.326 8.578 1.00 0.16 C ATOM 117 CG LYS A 31 69.288 -5.144 8.862 1.00 0.92 C ATOM 118 CD LYS A 31 68.905 -5.000 10.336 1.00 0.91 C ATOM 119 CE LYS A 31 67.716 -5.912 10.646 1.00 1.87 C ATOM 120 NZ LYS A 31 68.158 -7.335 10.603 1.00 2.29 N ATOM 0 H LYS A 31 71.566 -6.337 7.432 1.00 0.15 H new ATOM 0 HA LYS A 31 69.997 -4.046 6.524 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.387 -4.717 9.156 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.402 -3.292 8.890 1.00 0.16 H new ATOM 0 HG2 LYS A 31 68.470 -4.802 8.228 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.461 -6.193 8.621 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.752 -5.261 10.970 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.649 -3.964 10.557 1.00 0.91 H new ATOM 0 HE2 LYS A 31 67.309 -5.676 11.629 1.00 1.87 H new ATOM 0 HE3 LYS A 31 66.918 -5.746 9.923 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 67.480 -7.925 11.127 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 68.203 -7.655 9.614 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 69.099 -7.420 11.038 1.00 2.29 H new ATOM 134 N VAL A 32 71.774 -2.278 6.247 1.00 0.09 N ATOM 135 CA VAL A 32 72.846 -1.352 5.879 1.00 0.09 C ATOM 136 C VAL A 32 72.530 0.077 6.318 1.00 0.08 C ATOM 137 O VAL A 32 71.429 0.584 6.099 1.00 0.08 O ATOM 138 CB VAL A 32 73.070 -1.398 4.359 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.246 -0.498 3.966 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.388 -2.834 3.929 1.00 0.11 C ATOM 0 H VAL A 32 70.831 -1.933 6.069 1.00 0.09 H new ATOM 0 HA VAL A 32 73.754 -1.664 6.394 1.00 0.09 H new ATOM 0 HB VAL A 32 72.163 -1.048 3.865 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.392 -0.541 2.887 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.033 0.529 4.263 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.150 -0.841 4.469 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.546 -2.864 2.851 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.289 -3.175 4.438 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.555 -3.485 4.192 1.00 0.11 H new ATOM 150 N ASP A 33 73.517 0.712 6.942 1.00 0.09 N ATOM 151 CA ASP A 33 73.424 2.121 7.315 1.00 0.08 C ATOM 152 C ASP A 33 73.588 3.011 6.081 1.00 0.08 C ATOM 153 O ASP A 33 74.305 2.658 5.145 1.00 0.10 O ATOM 154 CB ASP A 33 74.512 2.448 8.343 1.00 0.11 C ATOM 155 CG ASP A 33 74.285 1.656 9.630 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.139 1.380 9.947 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.265 1.336 10.281 1.00 0.47 O ATOM 0 H ASP A 33 74.398 0.269 7.202 1.00 0.09 H new ATOM 0 HA ASP A 33 72.443 2.310 7.750 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.493 2.211 7.931 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.507 3.516 8.560 1.00 0.11 H new ATOM 162 N TYR A 34 72.930 4.169 6.079 1.00 0.08 N ATOM 163 CA TYR A 34 73.014 5.084 4.941 1.00 0.09 C ATOM 164 C TYR A 34 74.468 5.410 4.596 1.00 0.11 C ATOM 165 O TYR A 34 74.826 5.495 3.420 1.00 0.13 O ATOM 166 CB TYR A 34 72.246 6.372 5.267 1.00 0.10 C ATOM 167 CG TYR A 34 72.338 7.445 4.203 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.282 7.100 2.846 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.489 8.786 4.576 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.377 8.096 1.867 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.581 9.782 3.596 1.00 0.24 C ATOM 172 CZ TYR A 34 72.525 9.437 2.240 1.00 0.27 C ATOM 173 OH TYR A 34 72.624 10.411 1.269 1.00 0.32 O ATOM 0 H TYR A 34 72.339 4.494 6.844 1.00 0.08 H new ATOM 0 HA TYR A 34 72.568 4.599 4.072 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.196 6.124 5.425 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.623 6.777 6.206 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.166 6.066 2.556 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.535 9.053 5.622 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.336 7.829 0.821 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.695 10.816 3.886 1.00 0.24 H new ATOM 0 HH TYR A 34 72.689 11.292 1.694 1.00 0.32 H new ATOM 183 N SER A 35 75.311 5.558 5.614 1.00 0.13 N ATOM 184 CA SER A 35 76.716 5.878 5.382 1.00 0.16 C ATOM 185 C SER A 35 77.375 4.797 4.529 1.00 0.16 C ATOM 186 O SER A 35 78.072 5.088 3.554 1.00 0.17 O ATOM 187 CB SER A 35 77.452 5.994 6.717 1.00 0.18 C ATOM 188 OG SER A 35 78.764 6.489 6.486 1.00 1.24 O ATOM 0 H SER A 35 75.050 5.463 6.596 1.00 0.13 H new ATOM 0 HA SER A 35 76.771 6.829 4.853 1.00 0.16 H new ATOM 0 HB2 SER A 35 76.911 6.662 7.387 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.498 5.021 7.206 1.00 0.18 H new ATOM 0 HG SER A 35 79.239 6.567 7.339 1.00 1.24 H new ATOM 194 N THR A 36 77.110 3.542 4.875 1.00 0.15 N ATOM 195 CA THR A 36 77.713 2.425 4.157 1.00 0.16 C ATOM 196 C THR A 36 77.246 2.407 2.703 1.00 0.15 C ATOM 197 O THR A 36 78.035 2.148 1.795 1.00 0.17 O ATOM 198 CB THR A 36 77.358 1.102 4.837 1.00 0.16 C ATOM 199 OG1 THR A 36 77.722 1.166 6.209 1.00 0.18 O ATOM 200 CG2 THR A 36 78.112 -0.044 4.161 1.00 0.18 C ATOM 0 H THR A 36 76.489 3.274 5.639 1.00 0.15 H new ATOM 0 HA THR A 36 78.796 2.551 4.174 1.00 0.16 H new ATOM 0 HB THR A 36 76.286 0.926 4.751 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.494 0.320 6.648 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.857 -0.985 4.648 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.832 -0.093 3.109 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.185 0.128 4.244 1.00 0.18 H new ATOM 208 N PHE A 37 75.969 2.710 2.482 1.00 0.13 N ATOM 209 CA PHE A 37 75.430 2.733 1.127 1.00 0.14 C ATOM 210 C PHE A 37 76.193 3.728 0.256 1.00 0.16 C ATOM 211 O PHE A 37 76.544 3.412 -0.879 1.00 0.17 O ATOM 212 CB PHE A 37 73.943 3.108 1.169 1.00 0.14 C ATOM 213 CG PHE A 37 73.303 3.259 -0.196 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.725 2.157 -0.834 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.309 4.510 -0.827 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.148 2.307 -2.102 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.734 4.659 -2.094 1.00 0.18 C ATOM 218 CZ PHE A 37 72.154 3.557 -2.732 1.00 0.25 C ATOM 0 H PHE A 37 75.297 2.940 3.214 1.00 0.13 H new ATOM 0 HA PHE A 37 75.543 1.740 0.692 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.403 2.345 1.729 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.831 4.044 1.716 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.723 1.192 -0.350 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.758 5.360 -0.335 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.698 1.457 -2.594 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.738 5.624 -2.579 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.711 3.671 -3.710 1.00 0.25 H new ATOM 228 N LEU A 38 76.467 4.914 0.790 1.00 0.17 N ATOM 229 CA LEU A 38 77.139 5.945 0.007 1.00 0.21 C ATOM 230 C LEU A 38 78.512 5.471 -0.451 1.00 0.23 C ATOM 231 O LEU A 38 78.896 5.686 -1.601 1.00 0.25 O ATOM 232 CB LEU A 38 77.280 7.222 0.837 1.00 0.22 C ATOM 233 CG LEU A 38 75.891 7.733 1.224 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.029 8.895 2.209 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.155 8.215 -0.028 1.00 0.23 C ATOM 0 H LEU A 38 76.238 5.183 1.747 1.00 0.17 H new ATOM 0 HA LEU A 38 76.535 6.153 -0.876 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.869 7.024 1.732 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.813 7.982 0.267 1.00 0.22 H new ATOM 0 HG LEU A 38 75.327 6.925 1.690 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.039 9.258 2.484 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.552 8.554 3.103 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.595 9.702 1.743 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.166 8.579 0.249 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.721 9.021 -0.495 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.054 7.389 -0.731 1.00 0.23 H new ATOM 247 N GLN A 39 79.235 4.799 0.440 1.00 0.23 N ATOM 248 CA GLN A 39 80.557 4.291 0.085 1.00 0.26 C ATOM 249 C GLN A 39 80.459 3.287 -1.060 1.00 0.24 C ATOM 250 O GLN A 39 81.224 3.345 -2.022 1.00 0.28 O ATOM 251 CB GLN A 39 81.212 3.624 1.298 1.00 0.27 C ATOM 252 CG GLN A 39 82.654 3.240 0.952 1.00 0.31 C ATOM 253 CD GLN A 39 83.357 2.611 2.155 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.825 2.603 3.267 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.537 2.078 1.996 1.00 1.10 N ATOM 0 H GLN A 39 78.937 4.596 1.394 1.00 0.23 H new ATOM 0 HA GLN A 39 81.169 5.133 -0.237 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.200 4.303 2.151 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.648 2.738 1.588 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.657 2.539 0.117 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.202 4.125 0.628 1.00 0.31 H new ATOM 0 HE21 GLN A 39 84.979 2.083 1.077 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.017 1.656 2.791 1.00 1.10 H new ATOM 264 N GLU A 40 79.482 2.392 -0.972 1.00 0.21 N ATOM 265 CA GLU A 40 79.320 1.358 -1.988 1.00 0.21 C ATOM 266 C GLU A 40 79.011 1.970 -3.354 1.00 0.21 C ATOM 267 O GLU A 40 79.468 1.471 -4.385 1.00 0.23 O ATOM 268 CB GLU A 40 78.201 0.401 -1.579 1.00 0.18 C ATOM 269 CG GLU A 40 78.194 -0.801 -2.528 1.00 0.97 C ATOM 270 CD GLU A 40 77.055 -1.776 -2.216 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.285 -1.524 -1.302 1.00 1.63 O ATOM 272 OE2 GLU A 40 76.970 -2.776 -2.910 1.00 2.35 O ATOM 0 H GLU A 40 78.797 2.360 -0.217 1.00 0.21 H new ATOM 0 HA GLU A 40 80.258 0.808 -2.068 1.00 0.21 H new ATOM 0 HB2 GLU A 40 78.349 0.068 -0.552 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.239 0.912 -1.613 1.00 0.18 H new ATOM 0 HG2 GLU A 40 78.099 -0.450 -3.556 1.00 0.97 H new ATOM 0 HG3 GLU A 40 79.148 -1.324 -2.457 1.00 0.97 H new ATOM 279 N VAL A 41 78.202 3.026 -3.357 1.00 0.20 N ATOM 280 CA VAL A 41 77.895 3.739 -4.593 1.00 0.24 C ATOM 281 C VAL A 41 79.185 4.271 -5.217 1.00 0.28 C ATOM 282 O VAL A 41 79.424 4.097 -6.410 1.00 0.31 O ATOM 283 CB VAL A 41 76.924 4.892 -4.292 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.604 5.675 -5.571 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.618 4.331 -3.723 1.00 0.22 C ATOM 0 H VAL A 41 77.750 3.404 -2.524 1.00 0.20 H new ATOM 0 HA VAL A 41 77.423 3.058 -5.301 1.00 0.24 H new ATOM 0 HB VAL A 41 77.396 5.557 -3.569 1.00 0.25 H new ATOM 0 HG11 VAL A 41 75.915 6.487 -5.338 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.524 6.087 -5.985 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.145 5.008 -6.301 1.00 0.30 H new ATOM 0 HG21 VAL A 41 74.932 5.151 -3.511 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.164 3.657 -4.450 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.827 3.785 -2.803 1.00 0.22 H new ATOM 295 N ASN A 42 80.027 4.893 -4.401 1.00 0.30 N ATOM 296 CA ASN A 42 81.310 5.402 -4.882 1.00 0.35 C ATOM 297 C ASN A 42 82.162 4.288 -5.492 1.00 0.36 C ATOM 298 O ASN A 42 82.921 4.523 -6.432 1.00 0.41 O ATOM 299 CB ASN A 42 82.063 6.068 -3.729 1.00 0.36 C ATOM 300 CG ASN A 42 81.293 7.293 -3.247 1.00 0.37 C ATOM 301 OD1 ASN A 42 80.989 7.411 -1.983 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 80.951 8.164 -4.048 1.00 0.33 N flip ATOM 0 H ASN A 42 79.849 5.057 -3.410 1.00 0.30 H new ATOM 0 HA ASN A 42 81.114 6.135 -5.664 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.190 5.361 -2.909 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.061 6.360 -4.055 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.189 8.071 -5.035 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.430 8.979 -3.724 1.00 0.33 H new ATOM 309 N ASN A 43 82.037 3.077 -4.955 1.00 0.33 N ATOM 310 CA ASN A 43 82.783 1.927 -5.471 1.00 0.35 C ATOM 311 C ASN A 43 82.113 1.261 -6.684 1.00 0.33 C ATOM 312 O ASN A 43 82.570 0.211 -7.133 1.00 0.34 O ATOM 313 CB ASN A 43 82.964 0.889 -4.364 1.00 0.33 C ATOM 314 CG ASN A 43 83.783 1.481 -3.221 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.645 2.329 -3.448 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.562 1.082 -1.998 1.00 0.35 N ATOM 0 H ASN A 43 81.428 2.864 -4.165 1.00 0.33 H new ATOM 0 HA ASN A 43 83.747 2.309 -5.807 1.00 0.35 H new ATOM 0 HB2 ASN A 43 81.991 0.565 -3.995 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.464 0.006 -4.761 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.104 1.473 -1.228 1.00 0.35 H new ATOM 0 HD22 ASN A 43 82.847 0.379 -1.812 1.00 0.35 H new ATOM 323 N ASP A 44 81.035 1.846 -7.208 1.00 0.31 N ATOM 324 CA ASP A 44 80.344 1.302 -8.374 1.00 0.30 C ATOM 325 C ASP A 44 80.029 -0.185 -8.205 1.00 0.26 C ATOM 326 O ASP A 44 80.074 -0.951 -9.168 1.00 0.27 O ATOM 327 CB ASP A 44 81.206 1.514 -9.622 1.00 0.36 C ATOM 328 CG ASP A 44 80.360 1.345 -10.881 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.808 2.333 -11.336 1.00 0.74 O ATOM 330 OD2 ASP A 44 80.277 0.231 -11.373 1.00 0.68 O ATOM 0 H ASP A 44 80.621 2.702 -6.839 1.00 0.31 H new ATOM 0 HA ASP A 44 79.396 1.829 -8.481 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.648 2.510 -9.603 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.030 0.800 -9.630 1.00 0.36 H new ATOM 335 N GLN A 45 79.707 -0.590 -6.980 1.00 0.23 N ATOM 336 CA GLN A 45 79.302 -1.975 -6.731 1.00 0.22 C ATOM 337 C GLN A 45 77.779 -2.163 -6.790 1.00 0.17 C ATOM 338 O GLN A 45 77.301 -3.281 -6.996 1.00 0.17 O ATOM 339 CB GLN A 45 79.834 -2.438 -5.371 1.00 0.26 C ATOM 340 CG GLN A 45 81.365 -2.389 -5.367 1.00 0.32 C ATOM 341 CD GLN A 45 81.935 -3.325 -6.430 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.626 -4.516 -6.438 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.738 -2.850 -7.343 1.00 0.66 N ATOM 0 H GLN A 45 79.717 0.008 -6.154 1.00 0.23 H new ATOM 0 HA GLN A 45 79.732 -2.585 -7.526 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.439 -1.801 -4.580 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.493 -3.452 -5.163 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.702 -1.369 -5.554 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.741 -2.674 -4.384 1.00 0.32 H new ATOM 0 HE21 GLN A 45 82.993 -1.862 -7.334 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.111 -3.466 -8.065 1.00 0.66 H new ATOM 352 N VAL A 46 77.016 -1.084 -6.615 1.00 0.16 N ATOM 353 CA VAL A 46 75.558 -1.173 -6.642 1.00 0.14 C ATOM 354 C VAL A 46 75.060 -1.208 -8.084 1.00 0.14 C ATOM 355 O VAL A 46 75.562 -0.479 -8.940 1.00 0.16 O ATOM 356 CB VAL A 46 74.938 0.024 -5.908 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.416 -0.135 -5.850 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.483 0.100 -4.479 1.00 0.18 C ATOM 0 H VAL A 46 77.381 -0.145 -6.454 1.00 0.16 H new ATOM 0 HA VAL A 46 75.257 -2.092 -6.138 1.00 0.14 H new ATOM 0 HB VAL A 46 75.194 0.936 -6.447 1.00 0.17 H new ATOM 0 HG11 VAL A 46 72.981 0.717 -5.328 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.016 -0.183 -6.863 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.166 -1.053 -5.318 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.038 0.952 -3.965 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.233 -0.817 -3.945 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.566 0.219 -4.509 1.00 0.18 H new ATOM 368 N ARG A 47 74.071 -2.058 -8.351 1.00 0.13 N ATOM 369 CA ARG A 47 73.519 -2.176 -9.698 1.00 0.15 C ATOM 370 C ARG A 47 72.173 -1.462 -9.797 1.00 0.15 C ATOM 371 O ARG A 47 71.939 -0.673 -10.715 1.00 0.17 O ATOM 372 CB ARG A 47 73.338 -3.657 -10.048 1.00 0.15 C ATOM 373 CG ARG A 47 72.877 -3.797 -11.501 1.00 0.17 C ATOM 374 CD ARG A 47 72.587 -5.268 -11.805 1.00 0.18 C ATOM 375 NE ARG A 47 73.803 -6.069 -11.640 1.00 0.21 N ATOM 376 CZ ARG A 47 73.893 -7.360 -11.994 1.00 1.11 C ATOM 377 NH1 ARG A 47 72.885 -8.013 -12.522 1.00 2.22 N ATOM 378 NH2 ARG A 47 75.022 -7.988 -11.807 1.00 1.07 N ATOM 0 H ARG A 47 73.639 -2.670 -7.659 1.00 0.13 H new ATOM 0 HA ARG A 47 74.212 -1.710 -10.399 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.277 -4.191 -9.902 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.606 -4.111 -9.380 1.00 0.15 H new ATOM 0 HG2 ARG A 47 71.983 -3.197 -11.669 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.646 -3.420 -12.176 1.00 0.17 H new ATOM 0 HD2 ARG A 47 71.807 -5.637 -11.140 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.212 -5.369 -12.823 1.00 0.18 H new ATOM 0 HE ARG A 47 74.625 -5.621 -11.234 1.00 0.21 H new ATOM 0 HH11 ARG A 47 71.995 -7.539 -12.676 1.00 2.22 H new ATOM 0 HH12 ARG A 47 72.991 -8.994 -12.779 1.00 2.22 H new ATOM 0 HH21 ARG A 47 75.817 -7.497 -11.398 1.00 1.07 H new ATOM 0 HH22 ARG A 47 75.109 -8.970 -12.070 1.00 1.07 H new ATOM 392 N GLU A 48 71.295 -1.739 -8.837 1.00 0.14 N ATOM 393 CA GLU A 48 69.941 -1.191 -8.863 1.00 0.14 C ATOM 394 C GLU A 48 69.548 -0.624 -7.501 1.00 0.13 C ATOM 395 O GLU A 48 69.864 -1.208 -6.466 1.00 0.18 O ATOM 396 CB GLU A 48 68.955 -2.294 -9.255 1.00 0.16 C ATOM 397 CG GLU A 48 67.552 -1.699 -9.428 1.00 0.17 C ATOM 398 CD GLU A 48 66.507 -2.777 -9.742 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.851 -3.950 -9.791 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.360 -2.407 -9.932 1.00 0.59 O ATOM 0 H GLU A 48 71.495 -2.337 -8.035 1.00 0.14 H new ATOM 0 HA GLU A 48 69.913 -0.382 -9.593 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.276 -2.768 -10.182 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.939 -3.069 -8.489 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.267 -1.172 -8.518 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.567 -0.963 -10.232 1.00 0.17 H new ATOM 407 N ALA A 49 68.832 0.497 -7.514 1.00 0.12 N ATOM 408 CA ALA A 49 68.334 1.092 -6.278 1.00 0.13 C ATOM 409 C ALA A 49 66.884 1.548 -6.438 1.00 0.11 C ATOM 410 O ALA A 49 66.575 2.423 -7.248 1.00 0.12 O ATOM 411 CB ALA A 49 69.205 2.286 -5.883 1.00 0.18 C ATOM 0 H ALA A 49 68.585 1.009 -8.361 1.00 0.12 H new ATOM 0 HA ALA A 49 68.377 0.335 -5.495 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.826 2.723 -4.960 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.232 1.953 -5.732 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.179 3.033 -6.676 1.00 0.18 H new ATOM 417 N ARG A 50 65.991 0.918 -5.681 1.00 0.12 N ATOM 418 CA ARG A 50 64.591 1.326 -5.653 1.00 0.13 C ATOM 419 C ARG A 50 64.354 2.304 -4.506 1.00 0.16 C ATOM 420 O ARG A 50 64.768 2.045 -3.377 1.00 0.21 O ATOM 421 CB ARG A 50 63.703 0.098 -5.457 1.00 0.16 C ATOM 422 CG ARG A 50 63.792 -0.808 -6.687 1.00 0.16 C ATOM 423 CD ARG A 50 62.811 -1.974 -6.540 1.00 0.22 C ATOM 424 NE ARG A 50 63.085 -2.721 -5.309 1.00 1.33 N ATOM 425 CZ ARG A 50 63.966 -3.730 -5.236 1.00 2.05 C ATOM 426 NH1 ARG A 50 64.656 -4.134 -6.276 1.00 2.44 N ATOM 427 NH2 ARG A 50 64.143 -4.331 -4.091 1.00 2.82 N ATOM 0 H ARG A 50 66.212 0.124 -5.080 1.00 0.12 H new ATOM 0 HA ARG A 50 64.346 1.812 -6.598 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.015 -0.449 -4.568 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.670 0.407 -5.295 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.563 -0.238 -7.588 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.808 -1.187 -6.799 1.00 0.16 H new ATOM 0 HD2 ARG A 50 61.788 -1.597 -6.524 1.00 0.22 H new ATOM 0 HD3 ARG A 50 62.893 -2.637 -7.401 1.00 0.22 H new ATOM 0 HE ARG A 50 62.579 -2.460 -4.463 1.00 1.33 H new ATOM 0 HH11 ARG A 50 64.532 -3.677 -7.179 1.00 2.44 H new ATOM 0 HH12 ARG A 50 65.317 -4.905 -6.181 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.616 -4.031 -3.271 1.00 2.82 H new ATOM 0 HH22 ARG A 50 64.809 -5.100 -4.016 1.00 2.82 H new ATOM 441 N ILE A 51 63.632 3.386 -4.780 1.00 0.16 N ATOM 442 CA ILE A 51 63.354 4.399 -3.763 1.00 0.18 C ATOM 443 C ILE A 51 61.861 4.444 -3.439 1.00 0.13 C ATOM 444 O ILE A 51 61.029 4.669 -4.320 1.00 0.19 O ATOM 445 CB ILE A 51 63.821 5.774 -4.268 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.316 5.719 -4.598 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.583 6.845 -3.198 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.734 7.010 -5.305 1.00 0.56 C ATOM 0 H ILE A 51 63.229 3.585 -5.695 1.00 0.16 H new ATOM 0 HA ILE A 51 63.895 4.140 -2.853 1.00 0.18 H new ATOM 0 HB ILE A 51 63.252 6.029 -5.162 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.896 5.589 -3.684 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.527 4.859 -5.234 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.919 7.813 -3.571 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.520 6.895 -2.964 1.00 0.34 H new ATOM 0 HG23 ILE A 51 64.141 6.590 -2.297 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.798 6.969 -5.539 1.00 0.56 H new ATOM 0 HD12 ILE A 51 65.164 7.121 -6.227 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.539 7.861 -4.653 1.00 0.56 H new ATOM 460 N ASN A 52 61.541 4.277 -2.160 1.00 0.17 N ATOM 461 CA ASN A 52 60.165 4.384 -1.694 1.00 0.18 C ATOM 462 C ASN A 52 60.136 5.084 -0.340 1.00 0.16 C ATOM 463 O ASN A 52 60.461 4.488 0.688 1.00 0.16 O ATOM 464 CB ASN A 52 59.542 2.991 -1.568 1.00 0.25 C ATOM 465 CG ASN A 52 58.028 3.104 -1.421 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.431 4.085 -1.864 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.369 2.152 -0.822 1.00 0.76 N ATOM 0 H ASN A 52 62.218 4.067 -1.427 1.00 0.17 H new ATOM 0 HA ASN A 52 59.590 4.965 -2.415 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.786 2.394 -2.447 1.00 0.25 H new ATOM 0 HB3 ASN A 52 59.961 2.474 -0.705 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.356 2.219 -0.720 1.00 0.76 H new ATOM 0 HD22 ASN A 52 57.866 1.340 -0.456 1.00 0.76 H new ATOM 474 N GLY A 53 59.785 6.366 -0.347 1.00 0.17 N ATOM 475 CA GLY A 53 59.745 7.137 0.889 1.00 0.19 C ATOM 476 C GLY A 53 61.130 7.213 1.523 1.00 0.19 C ATOM 477 O GLY A 53 62.113 7.534 0.855 1.00 0.21 O ATOM 0 H GLY A 53 59.527 6.888 -1.185 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.378 8.143 0.684 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.045 6.678 1.587 1.00 0.19 H new ATOM 481 N ARG A 54 61.198 6.915 2.816 1.00 0.19 N ATOM 482 CA ARG A 54 62.465 6.961 3.546 1.00 0.20 C ATOM 483 C ARG A 54 63.338 5.723 3.299 1.00 0.20 C ATOM 484 O ARG A 54 64.530 5.744 3.606 1.00 0.21 O ATOM 485 CB ARG A 54 62.192 7.094 5.046 1.00 0.22 C ATOM 486 CG ARG A 54 63.476 7.498 5.778 1.00 0.24 C ATOM 487 CD ARG A 54 63.176 7.694 7.264 1.00 0.27 C ATOM 488 NE ARG A 54 62.881 6.402 7.891 1.00 0.25 N ATOM 489 CZ ARG A 54 62.099 6.264 8.973 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.532 7.290 9.561 1.00 0.62 N ATOM 491 NH2 ARG A 54 61.896 5.069 9.455 1.00 0.41 N ATOM 0 H ARG A 54 60.395 6.640 3.381 1.00 0.19 H new ATOM 0 HA ARG A 54 63.014 7.827 3.177 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.416 7.839 5.218 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.820 6.149 5.442 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.238 6.730 5.648 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.876 8.418 5.352 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.029 8.160 7.757 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.329 8.369 7.386 1.00 0.27 H new ATOM 0 HE ARG A 54 63.292 5.563 7.483 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.679 8.232 9.197 1.00 0.62 H new ATOM 0 HH12 ARG A 54 60.944 7.146 10.382 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.329 4.259 9.010 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.305 4.944 10.277 1.00 0.41 H new ATOM 505 N GLU A 55 62.764 4.643 2.762 1.00 0.21 N ATOM 506 CA GLU A 55 63.498 3.388 2.628 1.00 0.23 C ATOM 507 C GLU A 55 63.951 3.161 1.190 1.00 0.21 C ATOM 508 O GLU A 55 63.233 3.477 0.243 1.00 0.23 O ATOM 509 CB GLU A 55 62.606 2.224 3.063 1.00 0.25 C ATOM 510 CG GLU A 55 62.223 2.395 4.538 1.00 0.93 C ATOM 511 CD GLU A 55 61.400 1.209 5.054 1.00 1.83 C ATOM 512 OE1 GLU A 55 60.974 0.385 4.257 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.204 1.144 6.256 1.00 2.44 O ATOM 0 H GLU A 55 61.804 4.614 2.417 1.00 0.21 H new ATOM 0 HA GLU A 55 64.382 3.444 3.263 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.709 2.189 2.445 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.129 1.278 2.919 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.127 2.499 5.138 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.651 3.315 4.661 1.00 0.93 H new ATOM 520 N ILE A 56 65.155 2.621 1.035 1.00 0.18 N ATOM 521 CA ILE A 56 65.661 2.236 -0.278 1.00 0.17 C ATOM 522 C ILE A 56 65.992 0.747 -0.271 1.00 0.15 C ATOM 523 O ILE A 56 66.675 0.265 0.631 1.00 0.13 O ATOM 524 CB ILE A 56 66.920 3.040 -0.625 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.611 4.539 -0.557 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.390 2.692 -2.042 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.910 5.342 -0.685 1.00 0.22 C ATOM 0 H ILE A 56 65.800 2.440 1.804 1.00 0.18 H new ATOM 0 HA ILE A 56 64.897 2.444 -1.028 1.00 0.17 H new ATOM 0 HB ILE A 56 67.704 2.791 0.091 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.922 4.814 -1.355 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.117 4.776 0.386 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.285 3.267 -2.280 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.618 1.628 -2.099 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.603 2.933 -2.756 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.685 6.407 -0.636 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.584 5.076 0.129 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.386 5.115 -1.639 1.00 0.22 H new ATOM 539 N ASN A 57 65.510 0.022 -1.276 1.00 0.16 N ATOM 540 CA ASN A 57 65.849 -1.392 -1.412 1.00 0.16 C ATOM 541 C ASN A 57 66.888 -1.538 -2.515 1.00 0.15 C ATOM 542 O ASN A 57 66.698 -1.029 -3.616 1.00 0.17 O ATOM 543 CB ASN A 57 64.601 -2.207 -1.759 1.00 0.19 C ATOM 544 CG ASN A 57 63.550 -2.046 -0.665 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.903 -2.154 0.587 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.378 -1.814 -0.959 1.00 0.96 N flip ATOM 0 H ASN A 57 64.890 0.384 -2.001 1.00 0.16 H new ATOM 0 HA ASN A 57 66.250 -1.765 -0.470 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.196 -1.877 -2.715 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.863 -3.259 -1.870 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.105 -1.730 -1.938 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.680 -1.706 -0.224 1.00 0.96 H new ATOM 553 N VAL A 58 67.985 -2.230 -2.229 1.00 0.14 N ATOM 554 CA VAL A 58 69.142 -2.210 -3.126 1.00 0.13 C ATOM 555 C VAL A 58 69.564 -3.622 -3.518 1.00 0.11 C ATOM 556 O VAL A 58 69.557 -4.538 -2.695 1.00 0.10 O ATOM 557 CB VAL A 58 70.316 -1.500 -2.438 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.489 -1.363 -3.417 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.901 -0.102 -1.962 1.00 0.16 C ATOM 0 H VAL A 58 68.101 -2.806 -1.395 1.00 0.14 H new ATOM 0 HA VAL A 58 68.859 -1.673 -4.031 1.00 0.13 H new ATOM 0 HB VAL A 58 70.616 -2.097 -1.577 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.319 -0.858 -2.922 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.809 -2.353 -3.743 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.174 -0.780 -4.283 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.748 0.384 -1.477 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.582 0.494 -2.817 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.078 -0.189 -1.253 1.00 0.16 H new ATOM 569 N THR A 59 69.953 -3.774 -4.782 1.00 0.12 N ATOM 570 CA THR A 59 70.508 -5.031 -5.273 1.00 0.12 C ATOM 571 C THR A 59 71.930 -4.806 -5.783 1.00 0.14 C ATOM 572 O THR A 59 72.179 -3.902 -6.583 1.00 0.15 O ATOM 573 CB THR A 59 69.632 -5.576 -6.406 1.00 0.15 C ATOM 574 OG1 THR A 59 68.297 -5.714 -5.943 1.00 0.15 O ATOM 575 CG2 THR A 59 70.157 -6.939 -6.866 1.00 0.17 C ATOM 0 H THR A 59 69.893 -3.039 -5.486 1.00 0.12 H new ATOM 0 HA THR A 59 70.531 -5.754 -4.458 1.00 0.12 H new ATOM 0 HB THR A 59 69.660 -4.882 -7.246 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.734 -6.061 -6.666 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.528 -7.318 -7.671 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.181 -6.832 -7.225 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.136 -7.638 -6.030 1.00 0.17 H new ATOM 583 N LYS A 60 72.862 -5.621 -5.303 1.00 0.15 N ATOM 584 CA LYS A 60 74.251 -5.524 -5.737 1.00 0.20 C ATOM 585 C LYS A 60 74.480 -6.328 -7.010 1.00 0.24 C ATOM 586 O LYS A 60 73.728 -7.253 -7.312 1.00 0.24 O ATOM 587 CB LYS A 60 75.177 -6.064 -4.646 1.00 0.21 C ATOM 588 CG LYS A 60 75.078 -5.185 -3.401 1.00 0.87 C ATOM 589 CD LYS A 60 76.092 -5.676 -2.364 1.00 0.89 C ATOM 590 CE LYS A 60 75.927 -4.890 -1.062 1.00 1.70 C ATOM 591 NZ LYS A 60 77.177 -4.996 -0.258 1.00 1.91 N ATOM 0 H LYS A 60 72.683 -6.353 -4.616 1.00 0.15 H new ATOM 0 HA LYS A 60 74.469 -4.474 -5.931 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.904 -7.090 -4.400 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.205 -6.085 -5.007 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.276 -4.144 -3.658 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.069 -5.226 -2.990 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.948 -6.740 -2.177 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.105 -5.554 -2.747 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.710 -3.844 -1.281 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.082 -5.279 -0.494 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.066 -4.462 0.628 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.365 -5.995 -0.039 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 77.973 -4.605 -0.801 1.00 1.91 H new ATOM 605 N LYS A 61 75.546 -6.000 -7.733 1.00 0.31 N ATOM 606 CA LYS A 61 75.896 -6.759 -8.932 1.00 0.36 C ATOM 607 C LYS A 61 76.034 -8.262 -8.645 1.00 0.33 C ATOM 608 O LYS A 61 75.854 -9.084 -9.544 1.00 0.35 O ATOM 609 CB LYS A 61 77.184 -6.194 -9.551 1.00 0.46 C ATOM 610 CG LYS A 61 78.398 -6.478 -8.659 1.00 1.13 C ATOM 611 CD LYS A 61 79.635 -5.798 -9.250 1.00 1.08 C ATOM 612 CE LYS A 61 80.892 -6.337 -8.566 1.00 2.17 C ATOM 613 NZ LYS A 61 82.047 -5.450 -8.880 1.00 2.43 N ATOM 0 H LYS A 61 76.175 -5.227 -7.516 1.00 0.31 H new ATOM 0 HA LYS A 61 75.081 -6.651 -9.647 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.341 -6.635 -10.535 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.080 -5.119 -9.696 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.215 -6.110 -7.649 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.563 -7.553 -8.582 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.686 -5.982 -10.323 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.569 -4.719 -9.114 1.00 1.08 H new ATOM 0 HE2 LYS A 61 80.740 -6.386 -7.488 1.00 2.17 H new ATOM 0 HE3 LYS A 61 81.097 -7.352 -8.905 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 82.687 -5.935 -9.541 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 81.701 -4.571 -9.314 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 82.560 -5.225 -8.004 1.00 2.43 H new ATOM 627 N ASP A 62 76.354 -8.621 -7.402 1.00 0.29 N ATOM 628 CA ASP A 62 76.573 -10.024 -7.045 1.00 0.30 C ATOM 629 C ASP A 62 75.285 -10.744 -6.618 1.00 0.28 C ATOM 630 O ASP A 62 75.351 -11.804 -5.999 1.00 0.30 O ATOM 631 CB ASP A 62 77.598 -10.104 -5.912 1.00 0.32 C ATOM 632 CG ASP A 62 78.198 -11.505 -5.839 1.00 0.40 C ATOM 633 OD1 ASP A 62 77.646 -12.330 -5.129 1.00 0.81 O ATOM 634 OD2 ASP A 62 79.200 -11.733 -6.495 1.00 1.11 O ATOM 0 H ASP A 62 76.467 -7.965 -6.629 1.00 0.29 H new ATOM 0 HA ASP A 62 76.940 -10.528 -7.939 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.388 -9.371 -6.075 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.122 -9.855 -4.964 1.00 0.32 H new ATOM 639 N SER A 63 74.119 -10.172 -6.933 1.00 0.26 N ATOM 640 CA SER A 63 72.825 -10.796 -6.631 1.00 0.28 C ATOM 641 C SER A 63 72.466 -10.774 -5.138 1.00 0.24 C ATOM 642 O SER A 63 71.367 -11.194 -4.772 1.00 0.26 O ATOM 643 CB SER A 63 72.775 -12.233 -7.173 1.00 0.36 C ATOM 644 OG SER A 63 73.259 -13.152 -6.199 1.00 1.09 O ATOM 0 H SER A 63 74.044 -9.269 -7.402 1.00 0.26 H new ATOM 0 HA SER A 63 72.073 -10.190 -7.137 1.00 0.28 H new ATOM 0 HB2 SER A 63 71.751 -12.489 -7.446 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.375 -12.307 -8.080 1.00 0.36 H new ATOM 0 HG SER A 63 74.068 -12.790 -5.781 1.00 1.09 H new ATOM 650 N ASN A 64 73.365 -10.296 -4.276 1.00 0.20 N ATOM 651 CA ASN A 64 73.053 -10.168 -2.856 1.00 0.18 C ATOM 652 C ASN A 64 72.147 -8.961 -2.635 1.00 0.15 C ATOM 653 O ASN A 64 72.348 -7.914 -3.252 1.00 0.14 O ATOM 654 CB ASN A 64 74.343 -9.993 -2.052 1.00 0.19 C ATOM 655 CG ASN A 64 75.217 -11.238 -2.173 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.722 -12.324 -2.480 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.499 -11.147 -1.944 1.00 0.87 N ATOM 0 H ASN A 64 74.305 -9.995 -4.535 1.00 0.20 H new ATOM 0 HA ASN A 64 72.542 -11.071 -2.522 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.889 -9.121 -2.413 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.104 -9.809 -1.005 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.091 -11.975 -2.019 1.00 0.87 H new ATOM 0 HD22 ASN A 64 76.909 -10.248 -1.690 1.00 0.87 H new ATOM 664 N ARG A 65 71.148 -9.100 -1.767 1.00 0.15 N ATOM 665 CA ARG A 65 70.205 -8.008 -1.523 1.00 0.14 C ATOM 666 C ARG A 65 70.350 -7.449 -0.111 1.00 0.12 C ATOM 667 O ARG A 65 70.701 -8.158 0.834 1.00 0.14 O ATOM 668 CB ARG A 65 68.767 -8.494 -1.717 1.00 0.18 C ATOM 669 CG ARG A 65 68.566 -8.939 -3.168 1.00 0.21 C ATOM 670 CD ARG A 65 67.086 -9.248 -3.416 1.00 0.51 C ATOM 671 NE ARG A 65 66.591 -10.244 -2.459 1.00 1.47 N ATOM 672 CZ ARG A 65 65.375 -10.806 -2.541 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.547 -10.541 -3.523 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.004 -11.647 -1.615 1.00 2.51 N ATOM 0 H ARG A 65 70.970 -9.946 -1.226 1.00 0.15 H new ATOM 0 HA ARG A 65 70.432 -7.218 -2.239 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.558 -9.322 -1.040 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.066 -7.696 -1.470 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.902 -8.156 -3.848 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.171 -9.822 -3.374 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.500 -8.333 -3.330 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.953 -9.617 -4.433 1.00 0.51 H new ATOM 0 HE ARG A 65 67.202 -10.524 -1.692 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.820 -9.888 -4.258 1.00 2.52 H new ATOM 0 HH12 ARG A 65 63.630 -10.988 -3.552 1.00 2.52 H new ATOM 0 HH21 ARG A 65 65.635 -11.868 -0.844 1.00 2.51 H new ATOM 0 HH22 ARG A 65 64.083 -12.083 -1.662 1.00 2.51 H new ATOM 688 N TYR A 66 70.064 -6.159 0.021 1.00 0.10 N ATOM 689 CA TYR A 66 70.078 -5.516 1.327 1.00 0.10 C ATOM 690 C TYR A 66 69.105 -4.340 1.364 1.00 0.09 C ATOM 691 O TYR A 66 68.650 -3.862 0.327 1.00 0.10 O ATOM 692 CB TYR A 66 71.496 -5.055 1.680 1.00 0.10 C ATOM 693 CG TYR A 66 72.001 -3.870 0.886 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.695 -2.568 1.300 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.798 -4.074 -0.247 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.188 -1.470 0.584 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.286 -2.977 -0.965 1.00 0.15 C ATOM 698 CZ TYR A 66 72.984 -1.675 -0.549 1.00 0.15 C ATOM 699 OH TYR A 66 73.471 -0.595 -1.254 1.00 0.19 O ATOM 0 H TYR A 66 69.821 -5.543 -0.755 1.00 0.10 H new ATOM 0 HA TYR A 66 69.756 -6.245 2.071 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.526 -4.802 2.740 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.180 -5.890 1.532 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.078 -2.410 2.172 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.036 -5.078 -0.566 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.954 -0.466 0.906 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.897 -3.135 -1.842 1.00 0.15 H new ATOM 0 HH TYR A 66 72.775 0.092 -1.322 1.00 0.19 H new ATOM 709 N THR A 67 68.795 -3.881 2.572 1.00 0.09 N ATOM 710 CA THR A 67 67.885 -2.755 2.754 1.00 0.10 C ATOM 711 C THR A 67 68.568 -1.661 3.566 1.00 0.09 C ATOM 712 O THR A 67 69.218 -1.939 4.574 1.00 0.10 O ATOM 713 CB THR A 67 66.619 -3.220 3.480 1.00 0.12 C ATOM 714 OG1 THR A 67 66.046 -4.311 2.774 1.00 0.14 O ATOM 715 CG2 THR A 67 65.614 -2.069 3.549 1.00 0.14 C ATOM 0 H THR A 67 69.161 -4.272 3.440 1.00 0.09 H new ATOM 0 HA THR A 67 67.613 -2.359 1.776 1.00 0.10 H new ATOM 0 HB THR A 67 66.875 -3.535 4.492 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.237 -4.612 3.237 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.714 -2.402 4.066 1.00 0.14 H new ATOM 0 HG22 THR A 67 66.055 -1.233 4.091 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.355 -1.751 2.539 1.00 0.14 H new ATOM 723 N THR A 68 68.420 -0.415 3.128 1.00 0.09 N ATOM 724 CA THR A 68 69.041 0.710 3.827 1.00 0.09 C ATOM 725 C THR A 68 68.007 1.779 4.167 1.00 0.11 C ATOM 726 O THR A 68 67.101 2.050 3.381 1.00 0.14 O ATOM 727 CB THR A 68 70.151 1.309 2.958 1.00 0.10 C ATOM 728 OG1 THR A 68 70.770 2.380 3.657 1.00 0.11 O ATOM 729 CG2 THR A 68 69.571 1.822 1.637 1.00 0.12 C ATOM 0 H THR A 68 67.882 -0.158 2.301 1.00 0.09 H new ATOM 0 HA THR A 68 69.469 0.344 4.760 1.00 0.09 H new ATOM 0 HB THR A 68 70.890 0.537 2.741 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.090 2.061 4.527 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.370 2.245 1.029 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.104 0.996 1.100 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.825 2.590 1.841 1.00 0.12 H new ATOM 737 N TYR A 69 68.155 2.386 5.341 1.00 0.09 N ATOM 738 CA TYR A 69 67.251 3.453 5.761 1.00 0.10 C ATOM 739 C TYR A 69 67.952 4.804 5.665 1.00 0.10 C ATOM 740 O TYR A 69 69.126 4.925 6.014 1.00 0.09 O ATOM 741 CB TYR A 69 66.801 3.215 7.203 1.00 0.12 C ATOM 742 CG TYR A 69 66.093 1.895 7.401 1.00 0.16 C ATOM 743 CD1 TYR A 69 64.704 1.816 7.250 1.00 0.16 C ATOM 744 CD2 TYR A 69 66.826 0.751 7.737 1.00 0.26 C ATOM 745 CE1 TYR A 69 64.048 0.593 7.435 1.00 0.20 C ATOM 746 CE2 TYR A 69 66.171 -0.472 7.922 1.00 0.30 C ATOM 747 CZ TYR A 69 64.781 -0.551 7.771 1.00 0.24 C ATOM 748 OH TYR A 69 64.135 -1.756 7.953 1.00 0.29 O ATOM 0 H TYR A 69 68.887 2.160 6.015 1.00 0.09 H new ATOM 0 HA TYR A 69 66.381 3.454 5.104 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.671 3.254 7.858 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.137 4.024 7.507 1.00 0.12 H new ATOM 0 HD1 TYR A 69 64.138 2.699 6.991 1.00 0.16 H new ATOM 0 HD2 TYR A 69 67.898 0.812 7.854 1.00 0.26 H new ATOM 0 HE1 TYR A 69 62.976 0.532 7.318 1.00 0.20 H new ATOM 0 HE2 TYR A 69 66.737 -1.354 8.181 1.00 0.30 H new ATOM 0 HH TYR A 69 64.791 -2.448 8.181 1.00 0.29 H new ATOM 758 N ILE A 70 67.232 5.818 5.193 1.00 0.12 N ATOM 759 CA ILE A 70 67.812 7.154 5.068 1.00 0.13 C ATOM 760 C ILE A 70 67.418 8.008 6.281 1.00 0.13 C ATOM 761 O ILE A 70 66.244 8.372 6.388 1.00 0.16 O ATOM 762 CB ILE A 70 67.297 7.863 3.806 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.412 6.963 2.566 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.136 9.120 3.571 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.680 7.606 1.382 1.00 0.34 C ATOM 0 H ILE A 70 66.260 5.744 4.894 1.00 0.12 H new ATOM 0 HA ILE A 70 68.894 7.040 5.008 1.00 0.13 H new ATOM 0 HB ILE A 70 66.246 8.110 3.959 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.461 6.808 2.315 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.987 5.982 2.778 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.780 9.633 2.677 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.045 9.784 4.431 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.181 8.840 3.437 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.767 6.961 0.507 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.627 7.738 1.633 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.125 8.577 1.163 1.00 0.34 H new ATOM 777 N PRO A 71 68.321 8.342 7.185 1.00 0.13 N ATOM 778 CA PRO A 71 67.949 9.163 8.381 1.00 0.14 C ATOM 779 C PRO A 71 67.260 10.470 7.989 1.00 0.14 C ATOM 780 O PRO A 71 66.290 10.885 8.624 1.00 0.14 O ATOM 781 CB PRO A 71 69.272 9.419 9.120 1.00 0.16 C ATOM 782 CG PRO A 71 70.362 8.979 8.202 1.00 0.18 C ATOM 783 CD PRO A 71 69.749 7.978 7.226 1.00 0.16 C ATOM 0 HA PRO A 71 67.227 8.644 9.011 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.378 10.474 9.371 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.306 8.864 10.057 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.783 9.831 7.667 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.177 8.521 8.763 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.207 8.051 6.240 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.889 6.952 7.567 1.00 0.16 H new ATOM 791 N VAL A 72 67.765 11.114 6.941 1.00 0.16 N ATOM 792 CA VAL A 72 67.153 12.336 6.429 1.00 0.19 C ATOM 793 C VAL A 72 67.125 12.288 4.904 1.00 0.21 C ATOM 794 O VAL A 72 68.093 11.858 4.277 1.00 0.30 O ATOM 795 CB VAL A 72 67.935 13.567 6.901 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.228 14.841 6.432 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.014 13.573 8.431 1.00 1.40 C ATOM 0 H VAL A 72 68.595 10.811 6.431 1.00 0.16 H new ATOM 0 HA VAL A 72 66.134 12.409 6.810 1.00 0.19 H new ATOM 0 HB VAL A 72 68.940 13.531 6.481 1.00 0.20 H new ATOM 0 HG11 VAL A 72 67.788 15.713 6.770 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.171 14.846 5.343 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.221 14.873 6.848 1.00 1.34 H new ATOM 0 HG21 VAL A 72 68.571 14.449 8.763 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.007 13.603 8.847 1.00 1.40 H new ATOM 0 HG23 VAL A 72 68.521 12.670 8.773 1.00 1.40 H new ATOM 807 N GLN A 73 66.023 12.737 4.310 1.00 0.34 N ATOM 808 CA GLN A 73 65.877 12.674 2.859 1.00 0.41 C ATOM 809 C GLN A 73 67.016 13.420 2.172 1.00 0.28 C ATOM 810 O GLN A 73 67.306 14.571 2.498 1.00 0.37 O ATOM 811 CB GLN A 73 64.538 13.283 2.440 1.00 0.66 C ATOM 812 CG GLN A 73 63.392 12.434 2.997 1.00 1.37 C ATOM 813 CD GLN A 73 62.043 13.068 2.664 1.00 1.56 C ATOM 814 OE1 GLN A 73 61.968 14.254 2.337 1.00 1.56 O ATOM 815 NE2 GLN A 73 60.962 12.341 2.730 1.00 2.32 N ATOM 0 H GLN A 73 65.228 13.143 4.803 1.00 0.34 H new ATOM 0 HA GLN A 73 65.909 11.628 2.556 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.460 14.305 2.810 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.473 13.332 1.353 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.441 11.429 2.579 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.497 12.335 4.077 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.023 11.359 3.001 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.055 12.754 2.511 1.00 2.32 H new ATOM 824 N ASP A 74 67.660 12.751 1.219 1.00 0.27 N ATOM 825 CA ASP A 74 68.797 13.329 0.507 1.00 0.39 C ATOM 826 C ASP A 74 68.495 13.438 -0.992 1.00 0.34 C ATOM 827 O ASP A 74 68.751 12.490 -1.735 1.00 0.32 O ATOM 828 CB ASP A 74 70.030 12.448 0.730 1.00 0.60 C ATOM 829 CG ASP A 74 71.301 13.290 0.688 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.570 13.870 -0.351 1.00 1.52 O ATOM 831 OD2 ASP A 74 71.987 13.340 1.696 1.00 1.61 O ATOM 0 H ASP A 74 67.414 11.807 0.922 1.00 0.27 H new ATOM 0 HA ASP A 74 68.987 14.331 0.891 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.954 11.942 1.692 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.074 11.673 -0.035 1.00 0.60 H new ATOM 836 N PRO A 75 67.937 14.537 -1.456 1.00 0.36 N ATOM 837 CA PRO A 75 67.659 14.715 -2.919 1.00 0.36 C ATOM 838 C PRO A 75 68.924 14.600 -3.770 1.00 0.29 C ATOM 839 O PRO A 75 68.867 14.189 -4.929 1.00 0.30 O ATOM 840 CB PRO A 75 67.069 16.123 -3.020 1.00 0.47 C ATOM 841 CG PRO A 75 66.529 16.409 -1.663 1.00 0.53 C ATOM 842 CD PRO A 75 67.492 15.724 -0.699 1.00 0.45 C ATOM 0 HA PRO A 75 66.990 13.941 -3.295 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.829 16.851 -3.304 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.285 16.170 -3.775 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.481 17.482 -1.476 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.517 16.020 -1.552 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.329 16.372 -0.437 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.000 15.446 0.233 1.00 0.45 H new ATOM 850 N LYS A 76 70.064 14.964 -3.188 1.00 0.26 N ATOM 851 CA LYS A 76 71.341 14.879 -3.896 1.00 0.26 C ATOM 852 C LYS A 76 71.682 13.435 -4.279 1.00 0.22 C ATOM 853 O LYS A 76 72.347 13.193 -5.287 1.00 0.22 O ATOM 854 CB LYS A 76 72.460 15.466 -3.033 1.00 0.28 C ATOM 855 CG LYS A 76 73.757 15.528 -3.843 1.00 0.36 C ATOM 856 CD LYS A 76 74.892 16.039 -2.953 1.00 0.82 C ATOM 857 CE LYS A 76 76.148 16.251 -3.799 1.00 0.97 C ATOM 858 NZ LYS A 76 76.546 14.962 -4.431 1.00 1.84 N ATOM 0 H LYS A 76 70.131 15.319 -2.234 1.00 0.26 H new ATOM 0 HA LYS A 76 71.248 15.456 -4.816 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.184 16.464 -2.693 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.605 14.854 -2.143 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.003 14.540 -4.232 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.630 16.186 -4.702 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.601 16.974 -2.475 1.00 0.82 H new ATOM 0 HD3 LYS A 76 75.094 15.323 -2.156 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.960 17.002 -4.567 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.959 16.628 -3.176 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.579 14.853 -4.376 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 76.087 14.174 -3.931 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.250 14.958 -5.428 1.00 1.84 H new ATOM 872 N LEU A 77 71.222 12.472 -3.482 1.00 0.20 N ATOM 873 CA LEU A 77 71.538 11.070 -3.732 1.00 0.20 C ATOM 874 C LEU A 77 71.124 10.660 -5.144 1.00 0.19 C ATOM 875 O LEU A 77 71.823 9.891 -5.801 1.00 0.19 O ATOM 876 CB LEU A 77 70.822 10.185 -2.708 1.00 0.23 C ATOM 877 CG LEU A 77 71.273 8.733 -2.875 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.721 8.590 -2.402 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.373 7.822 -2.035 1.00 0.27 C ATOM 0 H LEU A 77 70.634 12.636 -2.665 1.00 0.20 H new ATOM 0 HA LEU A 77 72.616 10.941 -3.637 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.042 10.530 -1.698 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.743 10.258 -2.842 1.00 0.23 H new ATOM 0 HG LEU A 77 71.204 8.450 -3.925 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.042 7.555 -2.521 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.364 9.240 -2.996 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.790 8.873 -1.352 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.692 6.786 -2.152 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.445 8.107 -0.985 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.340 7.923 -2.369 1.00 0.27 H new ATOM 891 N LEU A 78 70.002 11.194 -5.617 1.00 0.20 N ATOM 892 CA LEU A 78 69.511 10.849 -6.947 1.00 0.24 C ATOM 893 C LEU A 78 70.557 11.194 -8.001 1.00 0.21 C ATOM 894 O LEU A 78 70.886 10.379 -8.865 1.00 0.22 O ATOM 895 CB LEU A 78 68.218 11.616 -7.241 1.00 0.31 C ATOM 896 CG LEU A 78 67.163 11.287 -6.182 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.917 12.141 -6.423 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.783 9.808 -6.276 1.00 0.47 C ATOM 0 H LEU A 78 69.422 11.859 -5.106 1.00 0.20 H new ATOM 0 HA LEU A 78 69.312 9.778 -6.978 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.415 12.688 -7.249 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.846 11.353 -8.231 1.00 0.31 H new ATOM 0 HG LEU A 78 67.569 11.497 -5.192 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.165 11.908 -5.670 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.181 13.196 -6.358 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.516 11.928 -7.414 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.032 9.577 -5.521 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.379 9.598 -7.266 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.668 9.194 -6.108 1.00 0.47 H new ATOM 910 N ASP A 79 71.114 12.395 -7.895 1.00 0.20 N ATOM 911 CA ASP A 79 72.106 12.848 -8.865 1.00 0.23 C ATOM 912 C ASP A 79 73.314 11.920 -8.870 1.00 0.22 C ATOM 913 O ASP A 79 73.841 11.579 -9.929 1.00 0.25 O ATOM 914 CB ASP A 79 72.551 14.274 -8.534 1.00 0.24 C ATOM 915 CG ASP A 79 73.435 14.817 -9.651 1.00 0.87 C ATOM 916 OD1 ASP A 79 74.638 14.633 -9.571 1.00 1.83 O ATOM 917 OD2 ASP A 79 72.894 15.409 -10.571 1.00 0.84 O ATOM 0 H ASP A 79 70.900 13.066 -7.157 1.00 0.20 H new ATOM 0 HA ASP A 79 71.650 12.834 -9.855 1.00 0.23 H new ATOM 0 HB2 ASP A 79 71.679 14.915 -8.405 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.096 14.284 -7.590 1.00 0.24 H new ATOM 922 N ASN A 80 73.740 11.496 -7.685 1.00 0.20 N ATOM 923 CA ASN A 80 74.893 10.610 -7.579 1.00 0.22 C ATOM 924 C ASN A 80 74.645 9.302 -8.328 1.00 0.23 C ATOM 925 O ASN A 80 75.478 8.866 -9.123 1.00 0.26 O ATOM 926 CB ASN A 80 75.184 10.307 -6.106 1.00 0.22 C ATOM 927 CG ASN A 80 76.558 9.664 -5.962 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.428 9.849 -6.813 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.809 8.913 -4.925 1.00 0.66 N ATOM 0 H ASN A 80 73.310 11.748 -6.795 1.00 0.20 H new ATOM 0 HA ASN A 80 75.751 11.112 -8.027 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.142 11.227 -5.523 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.419 9.641 -5.706 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.726 8.479 -4.819 1.00 0.66 H new ATOM 0 HD22 ASN A 80 76.088 8.760 -4.220 1.00 0.66 H new ATOM 936 N LEU A 81 73.485 8.693 -8.099 1.00 0.20 N ATOM 937 CA LEU A 81 73.165 7.424 -8.744 1.00 0.21 C ATOM 938 C LEU A 81 73.210 7.551 -10.261 1.00 0.24 C ATOM 939 O LEU A 81 73.621 6.614 -10.945 1.00 0.27 O ATOM 940 CB LEU A 81 71.774 6.951 -8.312 1.00 0.20 C ATOM 941 CG LEU A 81 71.740 6.751 -6.794 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.311 6.421 -6.357 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.663 5.593 -6.408 1.00 0.24 C ATOM 0 H LEU A 81 72.759 9.052 -7.479 1.00 0.20 H new ATOM 0 HA LEU A 81 73.913 6.693 -8.436 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.023 7.683 -8.608 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.525 6.017 -8.816 1.00 0.20 H new ATOM 0 HG LEU A 81 72.075 7.664 -6.302 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.285 6.278 -5.277 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.648 7.242 -6.631 1.00 0.19 H new ATOM 0 HD13 LEU A 81 69.981 5.508 -6.852 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.638 5.452 -5.327 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.328 4.681 -6.901 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.682 5.820 -6.720 1.00 0.24 H new ATOM 955 N LEU A 82 72.784 8.698 -10.787 1.00 0.25 N ATOM 956 CA LEU A 82 72.818 8.903 -12.233 1.00 0.29 C ATOM 957 C LEU A 82 74.255 8.965 -12.744 1.00 0.32 C ATOM 958 O LEU A 82 74.583 8.330 -13.746 1.00 0.36 O ATOM 959 CB LEU A 82 72.070 10.183 -12.614 1.00 0.30 C ATOM 960 CG LEU A 82 70.612 10.093 -12.157 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.908 11.421 -12.442 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.900 8.974 -12.920 1.00 0.32 C ATOM 0 H LEU A 82 72.419 9.483 -10.248 1.00 0.25 H new ATOM 0 HA LEU A 82 72.322 8.053 -12.702 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.551 11.046 -12.154 1.00 0.30 H new ATOM 0 HB3 LEU A 82 72.113 10.332 -13.693 1.00 0.30 H new ATOM 0 HG LEU A 82 70.583 9.881 -11.088 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.869 11.359 -12.117 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.410 12.223 -11.901 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.942 11.629 -13.511 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.862 8.913 -12.592 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.931 9.186 -13.989 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.399 8.025 -12.724 1.00 0.32 H new ATOM 974 N THR A 83 75.122 9.686 -12.038 1.00 0.32 N ATOM 975 CA THR A 83 76.527 9.769 -12.435 1.00 0.36 C ATOM 976 C THR A 83 77.193 8.390 -12.454 1.00 0.37 C ATOM 977 O THR A 83 78.076 8.131 -13.271 1.00 0.41 O ATOM 978 CB THR A 83 77.283 10.686 -11.470 1.00 0.36 C ATOM 979 OG1 THR A 83 76.609 11.933 -11.382 1.00 0.40 O ATOM 980 CG2 THR A 83 78.707 10.911 -11.981 1.00 0.32 C ATOM 0 H THR A 83 74.883 10.215 -11.199 1.00 0.32 H new ATOM 0 HA THR A 83 76.563 10.176 -13.446 1.00 0.36 H new ATOM 0 HB THR A 83 77.324 10.221 -10.485 1.00 0.36 H new ATOM 0 HG1 THR A 83 77.090 12.522 -10.763 1.00 0.40 H new ATOM 0 HG21 THR A 83 79.242 11.564 -11.292 1.00 0.32 H new ATOM 0 HG22 THR A 83 79.224 9.954 -12.050 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.671 11.375 -12.966 1.00 0.32 H new ATOM 988 N LYS A 84 76.766 7.510 -11.551 1.00 0.34 N ATOM 989 CA LYS A 84 77.304 6.149 -11.484 1.00 0.36 C ATOM 990 C LYS A 84 76.685 5.198 -12.520 1.00 0.36 C ATOM 991 O LYS A 84 77.069 4.030 -12.578 1.00 0.37 O ATOM 992 CB LYS A 84 77.111 5.574 -10.079 1.00 0.35 C ATOM 993 CG LYS A 84 77.747 6.495 -9.033 1.00 0.38 C ATOM 994 CD LYS A 84 79.262 6.564 -9.245 1.00 1.08 C ATOM 995 CE LYS A 84 79.905 7.315 -8.077 1.00 1.07 C ATOM 996 NZ LYS A 84 81.366 7.032 -8.050 1.00 2.15 N ATOM 0 H LYS A 84 76.049 7.713 -10.855 1.00 0.34 H new ATOM 0 HA LYS A 84 78.366 6.227 -11.719 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.048 5.456 -9.870 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.559 4.582 -10.020 1.00 0.35 H new ATOM 0 HG2 LYS A 84 77.316 7.493 -9.106 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.529 6.126 -8.031 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.676 5.558 -9.317 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.486 7.069 -10.184 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.733 8.386 -8.181 1.00 1.07 H new ATOM 0 HE3 LYS A 84 79.447 7.008 -7.137 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 81.804 7.542 -7.256 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 81.520 6.010 -7.932 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 81.797 7.346 -8.943 1.00 2.15 H new ATOM 1010 N ASN A 85 75.727 5.670 -13.318 1.00 0.35 N ATOM 1011 CA ASN A 85 75.042 4.815 -14.282 1.00 0.36 C ATOM 1012 C ASN A 85 74.335 3.662 -13.571 1.00 0.33 C ATOM 1013 O ASN A 85 74.341 2.523 -14.042 1.00 0.35 O ATOM 1014 CB ASN A 85 76.038 4.274 -15.312 1.00 0.42 C ATOM 1015 CG ASN A 85 76.767 5.429 -15.991 1.00 0.43 C ATOM 1016 OD1 ASN A 85 76.150 6.440 -16.326 1.00 0.85 O ATOM 1017 ND2 ASN A 85 78.049 5.339 -16.214 1.00 0.94 N ATOM 0 H ASN A 85 75.409 6.639 -13.314 1.00 0.35 H new ATOM 0 HA ASN A 85 74.291 5.411 -14.800 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.757 3.616 -14.824 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.514 3.676 -16.057 1.00 0.42 H new ATOM 0 HD21 ASN A 85 78.543 6.108 -16.667 1.00 0.94 H new ATOM 0 HD22 ASN A 85 78.557 4.500 -15.935 1.00 0.94 H new ATOM 1024 N VAL A 86 73.713 3.966 -12.435 1.00 0.30 N ATOM 1025 CA VAL A 86 72.966 2.958 -11.691 1.00 0.26 C ATOM 1026 C VAL A 86 71.478 3.082 -12.008 1.00 0.23 C ATOM 1027 O VAL A 86 70.949 4.191 -12.092 1.00 0.26 O ATOM 1028 CB VAL A 86 73.198 3.138 -10.185 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.466 2.041 -9.406 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.695 3.044 -9.879 1.00 0.30 C ATOM 0 H VAL A 86 73.711 4.895 -12.013 1.00 0.30 H new ATOM 0 HA VAL A 86 73.313 1.967 -11.985 1.00 0.26 H new ATOM 0 HB VAL A 86 72.817 4.115 -9.887 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.637 2.177 -8.338 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.397 2.099 -9.613 1.00 0.24 H new ATOM 0 HG13 VAL A 86 72.842 1.065 -9.712 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.856 3.172 -8.809 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.069 2.068 -10.188 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.227 3.825 -10.422 1.00 0.30 H new ATOM 1040 N LYS A 87 70.808 1.945 -12.184 1.00 0.21 N ATOM 1041 CA LYS A 87 69.388 1.963 -12.516 1.00 0.23 C ATOM 1042 C LYS A 87 68.590 2.487 -11.329 1.00 0.21 C ATOM 1043 O LYS A 87 68.805 2.062 -10.194 1.00 0.23 O ATOM 1044 CB LYS A 87 68.910 0.558 -12.887 1.00 0.24 C ATOM 1045 CG LYS A 87 67.464 0.625 -13.382 1.00 0.30 C ATOM 1046 CD LYS A 87 67.020 -0.759 -13.861 1.00 0.86 C ATOM 1047 CE LYS A 87 66.923 -1.708 -12.666 1.00 1.03 C ATOM 1048 NZ LYS A 87 66.299 -2.990 -13.099 1.00 1.92 N ATOM 0 H LYS A 87 71.218 1.015 -12.104 1.00 0.21 H new ATOM 0 HA LYS A 87 69.234 2.620 -13.372 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.551 0.137 -13.661 1.00 0.24 H new ATOM 0 HB3 LYS A 87 68.979 -0.101 -12.022 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.811 0.970 -12.581 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.380 1.346 -14.195 1.00 0.30 H new ATOM 0 HD2 LYS A 87 66.055 -0.689 -14.362 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.730 -1.148 -14.590 1.00 0.86 H new ATOM 0 HE2 LYS A 87 67.915 -1.895 -12.255 1.00 1.03 H new ATOM 0 HE3 LYS A 87 66.330 -1.252 -11.873 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 66.233 -3.636 -12.286 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.346 -2.804 -13.472 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.882 -3.426 -13.841 1.00 1.92 H new ATOM 1062 N VAL A 88 67.645 3.387 -11.589 1.00 0.22 N ATOM 1063 CA VAL A 88 66.886 4.020 -10.512 1.00 0.20 C ATOM 1064 C VAL A 88 65.387 3.850 -10.738 1.00 0.21 C ATOM 1065 O VAL A 88 64.878 4.088 -11.833 1.00 0.25 O ATOM 1066 CB VAL A 88 67.234 5.514 -10.428 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.516 6.151 -9.233 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.745 5.687 -10.246 1.00 0.26 C ATOM 0 H VAL A 88 67.387 3.693 -12.527 1.00 0.22 H new ATOM 0 HA VAL A 88 67.154 3.536 -9.573 1.00 0.20 H new ATOM 0 HB VAL A 88 66.915 5.999 -11.350 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.768 7.210 -9.180 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.439 6.040 -9.354 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.831 5.657 -8.314 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.985 6.749 -10.187 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.060 5.192 -9.327 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.267 5.243 -11.094 1.00 0.26 H new ATOM 1078 N VAL A 89 64.692 3.434 -9.685 1.00 0.19 N ATOM 1079 CA VAL A 89 63.236 3.305 -9.726 1.00 0.22 C ATOM 1080 C VAL A 89 62.623 4.231 -8.683 1.00 0.22 C ATOM 1081 O VAL A 89 63.050 4.229 -7.531 1.00 0.19 O ATOM 1082 CB VAL A 89 62.810 1.863 -9.419 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.298 1.729 -9.614 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.530 0.886 -10.353 1.00 0.30 C ATOM 0 H VAL A 89 65.112 3.180 -8.791 1.00 0.19 H new ATOM 0 HA VAL A 89 62.890 3.572 -10.725 1.00 0.22 H new ATOM 0 HB VAL A 89 63.074 1.628 -8.388 1.00 0.24 H new ATOM 0 HG11 VAL A 89 60.992 0.706 -9.397 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.782 2.413 -8.940 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.041 1.973 -10.645 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.218 -0.133 -10.124 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.278 1.119 -11.388 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.607 0.976 -10.213 1.00 0.30 H new ATOM 1094 N GLY A 90 61.616 5.008 -9.073 1.00 0.27 N ATOM 1095 CA GLY A 90 61.000 5.961 -8.150 1.00 0.30 C ATOM 1096 C GLY A 90 59.516 5.676 -7.959 1.00 0.50 C ATOM 1097 O GLY A 90 58.768 5.540 -8.927 1.00 0.73 O ATOM 0 H GLY A 90 61.212 4.999 -10.010 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.507 5.915 -7.186 1.00 0.30 H new ATOM 0 HA3 GLY A 90 61.131 6.974 -8.531 1.00 0.30 H new