USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=17 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 57 ASN : amide:sc= 0.373 K(o=0.77,f=-0.19) USER MOD Set 1.2: A 67 THR OG1 : rot -91:sc= 0.395 USER MOD Single : A 31 LYS NZ :NH3+ 157:sc= -0.192 (180deg=-0.987) USER MOD Single : A 34 TYR OH : rot -162:sc= 0.0172 USER MOD Single : A 35 SER OG : rot 83:sc= 0.315 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.148 F(o=-1.1,f=-0.15) USER MOD Single : A 43 ASN : amide:sc=-0.00389 K(o=-0.0039,f=-1.1) USER MOD Single : A 45 GLN : amide:sc= -0.0253 X(o=-0.025,f=-0.26) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= -1.03 (180deg=-3.26!) USER MOD Single : A 61 LYS NZ :NH3+ -133:sc= 1.12 (180deg=0.0422) USER MOD Single : A 63 SER OG : rot -33:sc= 0.336 USER MOD Single : A 64 ASN : amide:sc=-0.000341 K(o=-0.00034,f=-1.3) USER MOD Single : A 66 TYR OH : rot 122:sc= -2.24! USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.491 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN :FLIP amide:sc= -0.222 F(o=-2.5,f=-0.22) USER MOD Single : A 83 THR OG1 : rot 79:sc= 0.163 USER MOD Single : A 84 LYS NZ :NH3+ -163:sc= -0.0604 (180deg=-0.415) USER MOD Single : A 85 ASN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0103) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.047 -8.097 4.107 1.00 0.19 N ATOM 89 CA ARG A 30 70.913 -7.636 5.190 1.00 0.19 C ATOM 90 C ARG A 30 70.590 -6.188 5.543 1.00 0.15 C ATOM 91 O ARG A 30 70.186 -5.418 4.675 1.00 0.13 O ATOM 92 CB ARG A 30 72.381 -7.749 4.772 1.00 0.21 C ATOM 93 CG ARG A 30 72.729 -9.217 4.520 1.00 0.59 C ATOM 94 CD ARG A 30 74.219 -9.342 4.199 1.00 0.95 C ATOM 95 NE ARG A 30 74.530 -10.706 3.760 1.00 1.70 N ATOM 96 CZ ARG A 30 75.661 -11.038 3.119 1.00 2.16 C ATOM 97 NH1 ARG A 30 76.587 -10.154 2.832 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.846 -12.281 2.769 1.00 2.74 N ATOM 0 HA ARG A 30 70.740 -8.262 6.065 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.560 -7.162 3.871 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.024 -7.340 5.551 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.484 -9.815 5.398 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.134 -9.606 3.693 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.491 -8.630 3.420 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.810 -9.092 5.080 1.00 0.95 H new ATOM 0 HE ARG A 30 73.850 -11.442 3.952 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.460 -9.177 3.097 1.00 2.37 H new ATOM 0 HH12 ARG A 30 77.434 -10.443 2.343 1.00 2.37 H new ATOM 0 HH21 ARG A 30 75.137 -12.982 2.983 1.00 2.74 H new ATOM 0 HH22 ARG A 30 76.700 -12.552 2.281 1.00 2.74 H new ATOM 112 N LYS A 31 70.722 -5.828 6.818 1.00 0.15 N ATOM 113 CA LYS A 31 70.519 -4.438 7.222 1.00 0.13 C ATOM 114 C LYS A 31 71.752 -3.607 6.885 1.00 0.11 C ATOM 115 O LYS A 31 72.884 -4.048 7.087 1.00 0.13 O ATOM 116 CB LYS A 31 70.229 -4.342 8.719 1.00 0.16 C ATOM 117 CG LYS A 31 69.858 -2.901 9.075 1.00 0.92 C ATOM 118 CD LYS A 31 69.454 -2.819 10.550 1.00 0.91 C ATOM 119 CE LYS A 31 70.677 -3.056 11.441 1.00 1.87 C ATOM 120 NZ LYS A 31 71.744 -2.072 11.101 1.00 2.29 N ATOM 0 H LYS A 31 70.964 -6.465 7.577 1.00 0.15 H new ATOM 0 HA LYS A 31 69.660 -4.049 6.675 1.00 0.13 H new ATOM 0 HB2 LYS A 31 69.415 -5.015 8.986 1.00 0.16 H new ATOM 0 HB3 LYS A 31 71.103 -4.656 9.290 1.00 0.16 H new ATOM 0 HG2 LYS A 31 70.703 -2.240 8.883 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.037 -2.561 8.444 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.022 -1.841 10.764 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.686 -3.561 10.767 1.00 0.91 H new ATOM 0 HE2 LYS A 31 70.399 -2.958 12.490 1.00 1.87 H new ATOM 0 HE3 LYS A 31 71.048 -4.072 11.303 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 72.385 -1.961 11.912 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 72.282 -2.413 10.279 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 71.310 -1.154 10.874 1.00 2.29 H new ATOM 134 N VAL A 32 71.525 -2.404 6.371 1.00 0.09 N ATOM 135 CA VAL A 32 72.629 -1.517 6.001 1.00 0.09 C ATOM 136 C VAL A 32 72.352 -0.076 6.430 1.00 0.08 C ATOM 137 O VAL A 32 71.247 0.439 6.260 1.00 0.08 O ATOM 138 CB VAL A 32 72.866 -1.586 4.487 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.060 -0.711 4.089 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.167 -3.031 4.087 1.00 0.11 C ATOM 0 H VAL A 32 70.596 -2.020 6.201 1.00 0.09 H new ATOM 0 HA VAL A 32 73.526 -1.852 6.522 1.00 0.09 H new ATOM 0 HB VAL A 32 71.971 -1.227 3.979 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.213 -0.772 3.012 1.00 0.12 H new ATOM 0 HG12 VAL A 32 73.862 0.324 4.369 1.00 0.12 H new ATOM 0 HG13 VAL A 32 74.955 -1.061 4.603 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.336 -3.083 3.011 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.058 -3.376 4.611 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.322 -3.666 4.353 1.00 0.11 H new ATOM 150 N ASP A 33 73.378 0.561 6.987 1.00 0.09 N ATOM 151 CA ASP A 33 73.307 1.970 7.358 1.00 0.08 C ATOM 152 C ASP A 33 73.472 2.863 6.130 1.00 0.08 C ATOM 153 O ASP A 33 74.173 2.511 5.181 1.00 0.10 O ATOM 154 CB ASP A 33 74.398 2.297 8.380 1.00 0.11 C ATOM 155 CG ASP A 33 74.220 3.721 8.895 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.521 3.891 9.881 1.00 0.47 O ATOM 157 OD2 ASP A 33 74.786 4.622 8.297 1.00 1.59 O ATOM 0 H ASP A 33 74.274 0.119 7.192 1.00 0.09 H new ATOM 0 HA ASP A 33 72.328 2.159 7.798 1.00 0.08 H new ATOM 0 HB2 ASP A 33 74.353 1.593 9.211 1.00 0.11 H new ATOM 0 HB3 ASP A 33 75.381 2.187 7.922 1.00 0.11 H new ATOM 162 N TYR A 34 72.827 4.025 6.150 1.00 0.08 N ATOM 163 CA TYR A 34 72.890 4.948 5.018 1.00 0.09 C ATOM 164 C TYR A 34 74.338 5.272 4.650 1.00 0.11 C ATOM 165 O TYR A 34 74.678 5.360 3.470 1.00 0.13 O ATOM 166 CB TYR A 34 72.140 6.237 5.374 1.00 0.10 C ATOM 167 CG TYR A 34 72.201 7.315 4.312 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.107 6.979 2.957 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.358 8.656 4.689 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.167 7.980 1.981 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.417 9.658 3.711 1.00 0.24 C ATOM 172 CZ TYR A 34 72.321 9.319 2.357 1.00 0.27 C ATOM 173 OH TYR A 34 72.380 10.298 1.385 1.00 0.32 O ATOM 0 H TYR A 34 72.258 4.350 6.931 1.00 0.08 H new ATOM 0 HA TYR A 34 72.423 4.473 4.155 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.095 5.993 5.566 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.550 6.636 6.302 1.00 0.10 H new ATOM 0 HD1 TYR A 34 71.988 5.946 2.664 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.434 8.917 5.734 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.094 7.719 0.936 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.536 10.691 4.002 1.00 0.24 H new ATOM 0 HH TYR A 34 72.769 11.113 1.765 1.00 0.32 H new ATOM 183 N SER A 35 75.196 5.411 5.657 1.00 0.13 N ATOM 184 CA SER A 35 76.598 5.728 5.406 1.00 0.16 C ATOM 185 C SER A 35 77.244 4.648 4.541 1.00 0.16 C ATOM 186 O SER A 35 77.952 4.943 3.575 1.00 0.17 O ATOM 187 CB SER A 35 77.353 5.836 6.732 1.00 0.18 C ATOM 188 OG SER A 35 76.694 6.779 7.566 1.00 1.24 O ATOM 0 H SER A 35 74.950 5.311 6.642 1.00 0.13 H new ATOM 0 HA SER A 35 76.647 6.681 4.879 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.393 4.863 7.222 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.383 6.146 6.554 1.00 0.18 H new ATOM 0 HG SER A 35 75.950 6.342 8.030 1.00 1.24 H new ATOM 194 N THR A 36 76.957 3.392 4.865 1.00 0.15 N ATOM 195 CA THR A 36 77.555 2.278 4.138 1.00 0.16 C ATOM 196 C THR A 36 77.099 2.283 2.682 1.00 0.15 C ATOM 197 O THR A 36 77.898 2.048 1.775 1.00 0.17 O ATOM 198 CB THR A 36 77.181 0.950 4.799 1.00 0.16 C ATOM 199 OG1 THR A 36 77.534 0.993 6.175 1.00 0.18 O ATOM 200 CG2 THR A 36 77.930 -0.195 4.115 1.00 0.18 C ATOM 0 H THR A 36 76.322 3.121 5.616 1.00 0.15 H new ATOM 0 HA THR A 36 78.639 2.393 4.165 1.00 0.16 H new ATOM 0 HB THR A 36 76.108 0.786 4.702 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.294 0.144 6.601 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.661 -1.139 4.588 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.659 -0.228 3.060 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.004 -0.035 4.209 1.00 0.18 H new ATOM 208 N PHE A 37 75.821 2.578 2.459 1.00 0.13 N ATOM 209 CA PHE A 37 75.294 2.622 1.100 1.00 0.14 C ATOM 210 C PHE A 37 76.053 3.644 0.255 1.00 0.16 C ATOM 211 O PHE A 37 76.418 3.355 -0.884 1.00 0.17 O ATOM 212 CB PHE A 37 73.799 2.970 1.131 1.00 0.14 C ATOM 213 CG PHE A 37 73.176 3.154 -0.238 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.629 2.064 -0.923 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.167 4.425 -0.826 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.071 2.246 -2.195 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.610 4.606 -2.098 1.00 0.18 C ATOM 218 CZ PHE A 37 72.062 3.516 -2.782 1.00 0.25 C ATOM 0 H PHE A 37 75.141 2.787 3.190 1.00 0.13 H new ATOM 0 HA PHE A 37 75.425 1.639 0.647 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.264 2.180 1.658 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.662 3.886 1.706 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.637 1.083 -0.472 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.590 5.267 -0.298 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.647 1.405 -2.723 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.604 5.587 -2.551 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.632 3.655 -3.763 1.00 0.25 H new ATOM 228 N LEU A 38 76.312 4.821 0.816 1.00 0.17 N ATOM 229 CA LEU A 38 76.985 5.872 0.060 1.00 0.21 C ATOM 230 C LEU A 38 78.367 5.415 -0.389 1.00 0.23 C ATOM 231 O LEU A 38 78.772 5.669 -1.524 1.00 0.25 O ATOM 232 CB LEU A 38 77.108 7.137 0.912 1.00 0.22 C ATOM 233 CG LEU A 38 75.711 7.632 1.296 1.00 0.21 C ATOM 234 CD1 LEU A 38 75.833 8.793 2.284 1.00 0.23 C ATOM 235 CD2 LEU A 38 74.974 8.114 0.044 1.00 0.23 C ATOM 0 H LEU A 38 76.071 5.069 1.776 1.00 0.17 H new ATOM 0 HA LEU A 38 76.388 6.092 -0.825 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.691 6.929 1.809 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.640 7.911 0.359 1.00 0.22 H new ATOM 0 HG LEU A 38 75.155 6.815 1.756 1.00 0.21 H new ATOM 0 HD11 LEU A 38 74.838 9.145 2.557 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.357 8.456 3.179 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.391 9.607 1.822 1.00 0.23 H new ATOM 0 HD21 LEU A 38 73.980 8.466 0.320 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.533 8.929 -0.416 1.00 0.23 H new ATOM 0 HD23 LEU A 38 74.884 7.291 -0.665 1.00 0.23 H new ATOM 247 N GLN A 39 79.076 4.715 0.491 1.00 0.23 N ATOM 248 CA GLN A 39 80.407 4.222 0.148 1.00 0.26 C ATOM 249 C GLN A 39 80.336 3.251 -1.028 1.00 0.24 C ATOM 250 O GLN A 39 81.122 3.341 -1.971 1.00 0.28 O ATOM 251 CB GLN A 39 81.039 3.526 1.354 1.00 0.27 C ATOM 252 CG GLN A 39 82.488 3.157 1.031 1.00 0.31 C ATOM 253 CD GLN A 39 83.073 2.305 2.154 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.524 1.255 2.488 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.159 2.698 2.760 1.00 1.10 N ATOM 0 H GLN A 39 78.759 4.479 1.431 1.00 0.23 H new ATOM 0 HA GLN A 39 81.023 5.074 -0.138 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.005 4.182 2.224 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.473 2.630 1.608 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.531 2.611 0.089 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.082 4.062 0.903 1.00 0.31 H new ATOM 0 HE21 GLN A 39 84.612 3.568 2.481 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.555 2.135 3.513 1.00 1.10 H new ATOM 264 N GLU A 40 79.361 2.350 -0.991 1.00 0.21 N ATOM 265 CA GLU A 40 79.217 1.356 -2.051 1.00 0.21 C ATOM 266 C GLU A 40 78.926 2.025 -3.392 1.00 0.21 C ATOM 267 O GLU A 40 79.406 1.577 -4.434 1.00 0.23 O ATOM 268 CB GLU A 40 78.095 0.378 -1.705 1.00 0.18 C ATOM 269 CG GLU A 40 78.472 -0.397 -0.437 1.00 0.97 C ATOM 270 CD GLU A 40 77.431 -1.466 -0.090 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.373 -1.488 -0.701 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.712 -2.257 0.795 1.00 2.35 O ATOM 0 H GLU A 40 78.665 2.286 -0.248 1.00 0.21 H new ATOM 0 HA GLU A 40 80.157 0.811 -2.135 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.161 0.918 -1.551 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.931 -0.313 -2.532 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.445 -0.869 -0.576 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.571 0.298 0.397 1.00 0.97 H new ATOM 279 N VAL A 41 78.112 3.075 -3.365 1.00 0.20 N ATOM 280 CA VAL A 41 77.810 3.826 -4.578 1.00 0.24 C ATOM 281 C VAL A 41 79.101 4.384 -5.177 1.00 0.28 C ATOM 282 O VAL A 41 79.350 4.242 -6.372 1.00 0.31 O ATOM 283 CB VAL A 41 76.828 4.963 -4.249 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.511 5.778 -5.507 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.522 4.377 -3.704 1.00 0.22 C ATOM 0 H VAL A 41 77.653 3.423 -2.523 1.00 0.20 H new ATOM 0 HA VAL A 41 77.347 3.165 -5.311 1.00 0.24 H new ATOM 0 HB VAL A 41 77.290 5.610 -3.504 1.00 0.25 H new ATOM 0 HG11 VAL A 41 75.815 6.578 -5.256 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.431 6.208 -5.903 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.062 5.128 -6.258 1.00 0.30 H new ATOM 0 HG21 VAL A 41 74.829 5.186 -3.472 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.077 3.721 -4.453 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.729 3.806 -2.799 1.00 0.22 H new ATOM 295 N ASN A 42 79.936 4.983 -4.336 1.00 0.30 N ATOM 296 CA ASN A 42 81.224 5.502 -4.791 1.00 0.35 C ATOM 297 C ASN A 42 82.077 4.400 -5.424 1.00 0.36 C ATOM 298 O ASN A 42 82.838 4.656 -6.358 1.00 0.41 O ATOM 299 CB ASN A 42 81.971 6.127 -3.612 1.00 0.36 C ATOM 300 CG ASN A 42 81.202 7.339 -3.096 1.00 0.37 C ATOM 301 OD1 ASN A 42 80.863 7.402 -1.836 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 80.892 8.250 -3.864 1.00 0.33 N flip ATOM 0 H ASN A 42 79.748 5.122 -3.343 1.00 0.30 H new ATOM 0 HA ASN A 42 81.037 6.260 -5.552 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.089 5.393 -2.815 1.00 0.36 H new ATOM 0 HB3 ASN A 42 82.973 6.425 -3.921 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.157 8.200 -4.848 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.370 9.055 -3.517 1.00 0.33 H new ATOM 309 N ASN A 43 81.947 3.178 -4.915 1.00 0.33 N ATOM 310 CA ASN A 43 82.702 2.040 -5.443 1.00 0.35 C ATOM 311 C ASN A 43 82.031 1.371 -6.652 1.00 0.33 C ATOM 312 O ASN A 43 82.482 0.314 -7.091 1.00 0.34 O ATOM 313 CB ASN A 43 82.902 0.999 -4.339 1.00 0.33 C ATOM 314 CG ASN A 43 83.728 1.595 -3.203 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.579 2.453 -3.436 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.524 1.188 -1.979 1.00 0.35 N ATOM 0 H ASN A 43 81.327 2.948 -4.138 1.00 0.33 H new ATOM 0 HA ASN A 43 83.659 2.434 -5.786 1.00 0.35 H new ATOM 0 HB2 ASN A 43 81.935 0.667 -3.961 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.405 0.120 -4.743 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.071 1.581 -1.213 1.00 0.35 H new ATOM 0 HD22 ASN A 43 82.818 0.477 -1.789 1.00 0.35 H new ATOM 323 N ASP A 44 80.958 1.959 -7.182 1.00 0.31 N ATOM 324 CA ASP A 44 80.256 1.397 -8.334 1.00 0.30 C ATOM 325 C ASP A 44 79.927 -0.084 -8.132 1.00 0.26 C ATOM 326 O ASP A 44 79.950 -0.870 -9.079 1.00 0.27 O ATOM 327 CB ASP A 44 81.115 1.571 -9.590 1.00 0.36 C ATOM 328 CG ASP A 44 80.262 1.387 -10.841 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.721 2.372 -11.314 1.00 0.74 O ATOM 330 OD2 ASP A 44 80.163 0.265 -11.309 1.00 0.68 O ATOM 0 H ASP A 44 80.556 2.827 -6.830 1.00 0.31 H new ATOM 0 HA ASP A 44 79.314 1.933 -8.448 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.570 2.561 -9.594 1.00 0.36 H new ATOM 0 HB3 ASP A 44 81.929 0.846 -9.586 1.00 0.36 H new ATOM 335 N GLN A 45 79.618 -0.462 -6.894 1.00 0.23 N ATOM 336 CA GLN A 45 79.211 -1.837 -6.608 1.00 0.22 C ATOM 337 C GLN A 45 77.691 -2.026 -6.691 1.00 0.17 C ATOM 338 O GLN A 45 77.219 -3.144 -6.903 1.00 0.17 O ATOM 339 CB GLN A 45 79.720 -2.262 -5.225 1.00 0.26 C ATOM 340 CG GLN A 45 81.251 -2.230 -5.204 1.00 0.32 C ATOM 341 CD GLN A 45 81.823 -3.205 -6.232 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.505 -4.394 -6.205 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.632 -2.764 -7.155 1.00 0.66 N ATOM 0 H GLN A 45 79.641 0.155 -6.082 1.00 0.23 H new ATOM 0 HA GLN A 45 79.658 -2.471 -7.374 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.323 -1.595 -4.460 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.365 -3.265 -4.989 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.602 -1.220 -5.418 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.612 -2.489 -4.209 1.00 0.32 H new ATOM 0 HE21 GLN A 45 82.894 -1.778 -7.175 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.003 -3.405 -7.857 1.00 0.66 H new ATOM 352 N VAL A 46 76.922 -0.948 -6.527 1.00 0.16 N ATOM 353 CA VAL A 46 75.465 -1.044 -6.576 1.00 0.14 C ATOM 354 C VAL A 46 74.988 -1.078 -8.026 1.00 0.14 C ATOM 355 O VAL A 46 75.497 -0.341 -8.871 1.00 0.16 O ATOM 356 CB VAL A 46 74.827 0.143 -5.841 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.305 -0.018 -5.814 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.347 0.201 -4.402 1.00 0.18 C ATOM 0 H VAL A 46 77.281 -0.008 -6.361 1.00 0.16 H new ATOM 0 HA VAL A 46 75.161 -1.967 -6.082 1.00 0.14 H new ATOM 0 HB VAL A 46 75.089 1.063 -6.365 1.00 0.17 H new ATOM 0 HG11 VAL A 46 72.859 0.828 -5.291 1.00 0.19 H new ATOM 0 HG12 VAL A 46 72.925 -0.055 -6.835 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.046 -0.942 -5.297 1.00 0.19 H new ATOM 0 HG21 VAL A 46 74.891 1.045 -3.884 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.090 -0.723 -3.885 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.430 0.323 -4.411 1.00 0.18 H new ATOM 368 N ARG A 47 74.010 -1.933 -8.310 1.00 0.13 N ATOM 369 CA ARG A 47 73.472 -2.045 -9.661 1.00 0.15 C ATOM 370 C ARG A 47 72.115 -1.354 -9.759 1.00 0.15 C ATOM 371 O ARG A 47 71.875 -0.552 -10.665 1.00 0.17 O ATOM 372 CB ARG A 47 73.318 -3.524 -10.026 1.00 0.15 C ATOM 373 CG ARG A 47 72.881 -3.657 -11.486 1.00 0.17 C ATOM 374 CD ARG A 47 72.664 -5.134 -11.819 1.00 0.18 C ATOM 375 NE ARG A 47 72.359 -5.294 -13.244 1.00 0.21 N ATOM 376 CZ ARG A 47 73.290 -5.258 -14.208 1.00 1.11 C ATOM 377 NH1 ARG A 47 74.563 -5.075 -13.947 1.00 2.22 N ATOM 378 NH2 ARG A 47 72.918 -5.410 -15.449 1.00 1.07 N ATOM 0 H ARG A 47 73.576 -2.555 -7.627 1.00 0.13 H new ATOM 0 HA ARG A 47 74.161 -1.561 -10.353 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.262 -4.046 -9.871 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.583 -3.994 -9.373 1.00 0.15 H new ATOM 0 HG2 ARG A 47 71.962 -3.096 -11.654 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.639 -3.232 -12.144 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.556 -5.706 -11.564 1.00 0.18 H new ATOM 0 HD3 ARG A 47 71.847 -5.533 -11.218 1.00 0.18 H new ATOM 0 HE ARG A 47 71.387 -5.440 -13.516 1.00 0.21 H new ATOM 0 HH11 ARG A 47 74.874 -4.954 -12.983 1.00 2.22 H new ATOM 0 HH12 ARG A 47 75.242 -5.054 -14.708 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.933 -5.553 -15.672 1.00 1.07 H new ATOM 0 HH22 ARG A 47 73.612 -5.386 -16.196 1.00 1.07 H new ATOM 392 N GLU A 48 71.238 -1.661 -8.808 1.00 0.14 N ATOM 393 CA GLU A 48 69.876 -1.130 -8.825 1.00 0.14 C ATOM 394 C GLU A 48 69.476 -0.594 -7.454 1.00 0.13 C ATOM 395 O GLU A 48 69.760 -1.216 -6.432 1.00 0.18 O ATOM 396 CB GLU A 48 68.905 -2.237 -9.240 1.00 0.16 C ATOM 397 CG GLU A 48 67.494 -1.659 -9.401 1.00 0.17 C ATOM 398 CD GLU A 48 66.464 -2.744 -9.735 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.823 -3.911 -9.807 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.312 -2.385 -9.918 1.00 0.59 O ATOM 0 H GLU A 48 71.444 -2.272 -8.018 1.00 0.14 H new ATOM 0 HA GLU A 48 69.837 -0.308 -9.540 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.232 -2.687 -10.177 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.900 -3.028 -8.491 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.202 -1.153 -8.481 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.498 -0.907 -10.190 1.00 0.17 H new ATOM 407 N ALA A 49 68.788 0.546 -7.443 1.00 0.12 N ATOM 408 CA ALA A 49 68.279 1.116 -6.197 1.00 0.13 C ATOM 409 C ALA A 49 66.824 1.556 -6.353 1.00 0.11 C ATOM 410 O ALA A 49 66.507 2.444 -7.145 1.00 0.12 O ATOM 411 CB ALA A 49 69.136 2.314 -5.782 1.00 0.18 C ATOM 0 H ALA A 49 68.571 1.091 -8.278 1.00 0.12 H new ATOM 0 HA ALA A 49 68.329 0.347 -5.426 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.750 2.733 -4.853 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.166 1.990 -5.634 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.103 3.073 -6.563 1.00 0.18 H new ATOM 417 N ARG A 50 65.939 0.902 -5.608 1.00 0.12 N ATOM 418 CA ARG A 50 64.530 1.279 -5.587 1.00 0.13 C ATOM 419 C ARG A 50 64.253 2.222 -4.419 1.00 0.16 C ATOM 420 O ARG A 50 64.680 1.958 -3.296 1.00 0.21 O ATOM 421 CB ARG A 50 63.669 0.025 -5.428 1.00 0.16 C ATOM 422 CG ARG A 50 63.791 -0.850 -6.677 1.00 0.16 C ATOM 423 CD ARG A 50 62.901 -2.084 -6.526 1.00 0.22 C ATOM 424 NE ARG A 50 61.488 -1.698 -6.581 1.00 1.33 N ATOM 425 CZ ARG A 50 60.484 -2.504 -6.204 1.00 2.05 C ATOM 426 NH1 ARG A 50 60.694 -3.716 -5.750 1.00 2.44 N ATOM 427 NH2 ARG A 50 59.258 -2.068 -6.293 1.00 2.82 N ATOM 0 H ARG A 50 66.172 0.109 -5.011 1.00 0.12 H new ATOM 0 HA ARG A 50 64.288 1.783 -6.522 1.00 0.13 H new ATOM 0 HB2 ARG A 50 63.985 -0.535 -4.548 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.628 0.306 -5.270 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.498 -0.283 -7.561 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.828 -1.152 -6.822 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.121 -2.800 -7.318 1.00 0.22 H new ATOM 0 HD3 ARG A 50 63.113 -2.581 -5.579 1.00 0.22 H new ATOM 0 HE ARG A 50 61.256 -0.766 -6.925 1.00 1.33 H new ATOM 0 HH11 ARG A 50 61.646 -4.074 -5.674 1.00 2.44 H new ATOM 0 HH12 ARG A 50 59.905 -4.300 -5.473 1.00 2.44 H new ATOM 0 HH21 ARG A 50 59.075 -1.128 -6.645 1.00 2.82 H new ATOM 0 HH22 ARG A 50 58.482 -2.667 -6.011 1.00 2.82 H new ATOM 441 N ILE A 51 63.483 3.278 -4.669 1.00 0.16 N ATOM 442 CA ILE A 51 63.138 4.235 -3.619 1.00 0.18 C ATOM 443 C ILE A 51 61.657 4.121 -3.252 1.00 0.13 C ATOM 444 O ILE A 51 60.783 4.275 -4.107 1.00 0.19 O ATOM 445 CB ILE A 51 63.445 5.660 -4.105 1.00 0.30 C ATOM 446 CG1 ILE A 51 64.926 5.768 -4.480 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.135 6.679 -3.002 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.194 7.121 -5.142 1.00 0.56 C ATOM 0 H ILE A 51 63.087 3.493 -5.584 1.00 0.16 H new ATOM 0 HA ILE A 51 63.732 4.014 -2.732 1.00 0.18 H new ATOM 0 HB ILE A 51 62.823 5.872 -4.975 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.545 5.659 -3.590 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.199 4.960 -5.159 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.358 7.684 -3.362 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.081 6.615 -2.734 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.746 6.464 -2.126 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.249 7.194 -5.407 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.586 7.212 -6.042 1.00 0.56 H new ATOM 0 HD13 ILE A 51 64.938 7.922 -4.449 1.00 0.56 H new ATOM 460 N ASN A 52 61.393 3.904 -1.967 1.00 0.17 N ATOM 461 CA ASN A 52 60.028 3.842 -1.461 1.00 0.18 C ATOM 462 C ASN A 52 59.955 4.542 -0.109 1.00 0.16 C ATOM 463 O ASN A 52 60.290 3.958 0.924 1.00 0.16 O ATOM 464 CB ASN A 52 59.593 2.382 -1.309 1.00 0.25 C ATOM 465 CG ASN A 52 58.100 2.306 -1.010 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.277 2.653 -1.856 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.699 1.869 0.153 1.00 0.76 N ATOM 0 H ASN A 52 62.111 3.768 -1.255 1.00 0.17 H new ATOM 0 HA ASN A 52 59.362 4.340 -2.165 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.817 1.831 -2.223 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.157 1.909 -0.505 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.702 1.815 0.361 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.383 1.582 0.853 1.00 0.76 H new ATOM 474 N GLY A 53 59.553 5.808 -0.121 1.00 0.17 N ATOM 475 CA GLY A 53 59.471 6.577 1.115 1.00 0.19 C ATOM 476 C GLY A 53 60.846 6.704 1.763 1.00 0.19 C ATOM 477 O GLY A 53 61.825 7.062 1.108 1.00 0.21 O ATOM 0 H GLY A 53 59.282 6.318 -0.961 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.069 7.568 0.906 1.00 0.19 H new ATOM 0 HA3 GLY A 53 58.781 6.092 1.806 1.00 0.19 H new ATOM 481 N ARG A 54 60.907 6.407 3.057 1.00 0.19 N ATOM 482 CA ARG A 54 62.163 6.490 3.803 1.00 0.20 C ATOM 483 C ARG A 54 63.117 5.337 3.469 1.00 0.20 C ATOM 484 O ARG A 54 64.321 5.450 3.702 1.00 0.21 O ATOM 485 CB ARG A 54 61.874 6.484 5.306 1.00 0.22 C ATOM 486 CG ARG A 54 63.134 6.857 6.091 1.00 0.24 C ATOM 487 CD ARG A 54 62.836 6.784 7.588 1.00 0.27 C ATOM 488 NE ARG A 54 63.987 7.261 8.359 1.00 0.25 N ATOM 489 CZ ARG A 54 64.133 8.530 8.765 1.00 0.38 C ATOM 490 NH1 ARG A 54 63.276 9.473 8.450 1.00 0.62 N ATOM 491 NH2 ARG A 54 65.172 8.843 9.490 1.00 0.41 N ATOM 0 H ARG A 54 60.105 6.107 3.612 1.00 0.19 H new ATOM 0 HA ARG A 54 62.650 7.421 3.512 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.074 7.189 5.532 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.525 5.498 5.612 1.00 0.22 H new ATOM 0 HG2 ARG A 54 63.949 6.179 5.837 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.460 7.862 5.822 1.00 0.24 H new ATOM 0 HD2 ARG A 54 61.958 7.387 7.821 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.601 5.757 7.869 1.00 0.27 H new ATOM 0 HE ARG A 54 64.717 6.591 8.600 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.462 9.252 7.876 1.00 0.62 H new ATOM 0 HH12 ARG A 54 63.424 10.427 8.779 1.00 0.62 H new ATOM 0 HH21 ARG A 54 65.855 8.127 9.738 1.00 0.41 H new ATOM 0 HH22 ARG A 54 65.301 9.803 9.809 1.00 0.41 H new ATOM 505 N GLU A 55 62.598 4.228 2.940 1.00 0.21 N ATOM 506 CA GLU A 55 63.409 3.031 2.755 1.00 0.23 C ATOM 507 C GLU A 55 63.848 2.879 1.304 1.00 0.21 C ATOM 508 O GLU A 55 63.092 3.169 0.380 1.00 0.23 O ATOM 509 CB GLU A 55 62.605 1.797 3.167 1.00 0.25 C ATOM 510 CG GLU A 55 62.230 1.897 4.650 1.00 0.93 C ATOM 511 CD GLU A 55 61.494 0.645 5.139 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.118 -0.184 4.321 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.313 0.533 6.340 1.00 2.44 O ATOM 0 H GLU A 55 61.629 4.137 2.636 1.00 0.21 H new ATOM 0 HA GLU A 55 64.298 3.127 3.378 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.704 1.718 2.559 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.189 0.894 2.990 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.132 2.043 5.244 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.600 2.773 4.807 1.00 0.93 H new ATOM 520 N ILE A 56 65.085 2.436 1.114 1.00 0.18 N ATOM 521 CA ILE A 56 65.587 2.108 -0.216 1.00 0.17 C ATOM 522 C ILE A 56 65.969 0.633 -0.248 1.00 0.15 C ATOM 523 O ILE A 56 66.686 0.160 0.632 1.00 0.13 O ATOM 524 CB ILE A 56 66.817 2.963 -0.550 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.462 4.446 -0.432 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.280 2.672 -1.980 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.727 5.296 -0.576 1.00 0.22 C ATOM 0 H ILE A 56 65.760 2.295 1.865 1.00 0.18 H new ATOM 0 HA ILE A 56 64.811 2.312 -0.954 1.00 0.17 H new ATOM 0 HB ILE A 56 67.617 2.720 0.149 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.740 4.719 -1.202 1.00 0.20 H new ATOM 0 HG13 ILE A 56 65.990 4.641 0.531 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.153 3.282 -2.211 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.540 1.617 -2.071 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.477 2.909 -2.678 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.468 6.351 -0.491 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.434 5.032 0.210 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.181 5.111 -1.550 1.00 0.22 H new ATOM 539 N ASN A 57 65.491 -0.091 -1.255 1.00 0.16 N ATOM 540 CA ASN A 57 65.860 -1.496 -1.409 1.00 0.16 C ATOM 541 C ASN A 57 66.905 -1.613 -2.509 1.00 0.15 C ATOM 542 O ASN A 57 66.709 -1.111 -3.612 1.00 0.17 O ATOM 543 CB ASN A 57 64.629 -2.335 -1.756 1.00 0.19 C ATOM 544 CG ASN A 57 63.752 -2.500 -0.520 1.00 0.24 C ATOM 545 OD1 ASN A 57 64.113 -3.227 0.405 1.00 1.23 O ATOM 546 ND2 ASN A 57 62.617 -1.860 -0.443 1.00 0.96 N ATOM 0 H ASN A 57 64.855 0.265 -1.969 1.00 0.16 H new ATOM 0 HA ASN A 57 66.272 -1.870 -0.471 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.063 -1.854 -2.554 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.937 -3.312 -2.128 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.029 -1.962 0.384 1.00 0.96 H new ATOM 0 HD22 ASN A 57 62.318 -1.258 -1.210 1.00 0.96 H new ATOM 553 N VAL A 58 68.016 -2.277 -2.211 1.00 0.14 N ATOM 554 CA VAL A 58 69.178 -2.243 -3.097 1.00 0.13 C ATOM 555 C VAL A 58 69.599 -3.651 -3.504 1.00 0.11 C ATOM 556 O VAL A 58 69.618 -4.568 -2.683 1.00 0.10 O ATOM 557 CB VAL A 58 70.350 -1.551 -2.385 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.533 -1.402 -3.347 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.936 -0.159 -1.894 1.00 0.16 C ATOM 0 H VAL A 58 68.139 -2.842 -1.370 1.00 0.14 H new ATOM 0 HA VAL A 58 68.905 -1.688 -3.995 1.00 0.13 H new ATOM 0 HB VAL A 58 70.639 -2.165 -1.532 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.360 -0.910 -2.834 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.852 -2.387 -3.687 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.231 -0.802 -4.205 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.779 0.316 -1.392 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.630 0.451 -2.744 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.104 -0.252 -1.196 1.00 0.16 H new ATOM 569 N THR A 59 69.947 -3.801 -4.780 1.00 0.12 N ATOM 570 CA THR A 59 70.519 -5.047 -5.277 1.00 0.12 C ATOM 571 C THR A 59 71.944 -4.792 -5.764 1.00 0.14 C ATOM 572 O THR A 59 72.182 -3.898 -6.580 1.00 0.15 O ATOM 573 CB THR A 59 69.668 -5.584 -6.431 1.00 0.15 C ATOM 574 OG1 THR A 59 68.327 -5.742 -5.993 1.00 0.15 O ATOM 575 CG2 THR A 59 70.215 -6.936 -6.898 1.00 0.17 C ATOM 0 H THR A 59 69.842 -3.074 -5.488 1.00 0.12 H new ATOM 0 HA THR A 59 70.536 -5.783 -4.474 1.00 0.12 H new ATOM 0 HB THR A 59 69.703 -4.879 -7.261 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.780 -6.084 -6.731 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.604 -7.312 -7.719 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.244 -6.815 -7.237 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.187 -7.645 -6.071 1.00 0.17 H new ATOM 583 N LYS A 60 72.889 -5.561 -5.238 1.00 0.15 N ATOM 584 CA LYS A 60 74.287 -5.416 -5.624 1.00 0.20 C ATOM 585 C LYS A 60 74.608 -6.275 -6.842 1.00 0.24 C ATOM 586 O LYS A 60 73.939 -7.273 -7.104 1.00 0.24 O ATOM 587 CB LYS A 60 75.186 -5.840 -4.460 1.00 0.21 C ATOM 588 CG LYS A 60 74.987 -4.877 -3.289 1.00 0.87 C ATOM 589 CD LYS A 60 75.768 -5.381 -2.072 1.00 0.89 C ATOM 590 CE LYS A 60 77.272 -5.260 -2.330 1.00 1.70 C ATOM 591 NZ LYS A 60 77.761 -6.493 -3.010 1.00 1.91 N ATOM 0 H LYS A 60 72.714 -6.289 -4.545 1.00 0.15 H new ATOM 0 HA LYS A 60 74.466 -4.371 -5.876 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.946 -6.858 -4.153 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.230 -5.839 -4.773 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.327 -3.879 -3.564 1.00 0.87 H new ATOM 0 HG3 LYS A 60 73.927 -4.797 -3.046 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.494 -4.804 -1.189 1.00 0.89 H new ATOM 0 HD3 LYS A 60 75.508 -6.419 -1.867 1.00 0.89 H new ATOM 0 HE2 LYS A 60 77.476 -4.386 -2.948 1.00 1.70 H new ATOM 0 HE3 LYS A 60 77.803 -5.116 -1.389 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 78.567 -6.884 -2.482 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 76.996 -7.197 -3.045 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.062 -6.260 -3.978 1.00 1.91 H new ATOM 605 N LYS A 61 75.660 -5.905 -7.564 1.00 0.31 N ATOM 606 CA LYS A 61 76.083 -6.680 -8.728 1.00 0.36 C ATOM 607 C LYS A 61 76.316 -8.153 -8.370 1.00 0.33 C ATOM 608 O LYS A 61 76.121 -9.033 -9.208 1.00 0.35 O ATOM 609 CB LYS A 61 77.368 -6.088 -9.308 1.00 0.46 C ATOM 610 CG LYS A 61 77.087 -4.678 -9.832 1.00 1.13 C ATOM 611 CD LYS A 61 78.343 -4.125 -10.511 1.00 1.08 C ATOM 612 CE LYS A 61 78.099 -2.674 -10.930 1.00 2.17 C ATOM 613 NZ LYS A 61 79.082 -2.289 -11.982 1.00 2.43 N ATOM 0 H LYS A 61 76.231 -5.083 -7.368 1.00 0.31 H new ATOM 0 HA LYS A 61 75.284 -6.631 -9.468 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.144 -6.056 -8.543 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.741 -6.720 -10.114 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.258 -4.700 -10.540 1.00 1.13 H new ATOM 0 HG3 LYS A 61 76.788 -4.026 -9.011 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.192 -4.180 -9.830 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.594 -4.729 -11.383 1.00 1.08 H new ATOM 0 HE2 LYS A 61 77.083 -2.559 -11.307 1.00 2.17 H new ATOM 0 HE3 LYS A 61 78.196 -2.014 -10.068 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 79.497 -1.365 -11.747 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 79.835 -3.005 -12.032 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 78.600 -2.229 -12.902 1.00 2.43 H new ATOM 627 N ASP A 62 76.730 -8.421 -7.133 1.00 0.29 N ATOM 628 CA ASP A 62 77.034 -9.789 -6.711 1.00 0.30 C ATOM 629 C ASP A 62 75.780 -10.593 -6.336 1.00 0.28 C ATOM 630 O ASP A 62 75.889 -11.639 -5.695 1.00 0.30 O ATOM 631 CB ASP A 62 77.987 -9.750 -5.516 1.00 0.32 C ATOM 632 CG ASP A 62 78.540 -11.144 -5.235 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.487 -11.529 -5.902 1.00 0.81 O ATOM 634 OD2 ASP A 62 78.010 -11.804 -4.357 1.00 1.11 O ATOM 0 H ASP A 62 76.862 -7.715 -6.409 1.00 0.29 H new ATOM 0 HA ASP A 62 77.496 -10.292 -7.560 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.806 -9.060 -5.718 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.464 -9.375 -4.637 1.00 0.32 H new ATOM 639 N SER A 63 74.592 -10.119 -6.725 1.00 0.26 N ATOM 640 CA SER A 63 73.332 -10.825 -6.454 1.00 0.28 C ATOM 641 C SER A 63 72.906 -10.769 -4.980 1.00 0.24 C ATOM 642 O SER A 63 71.826 -11.254 -4.643 1.00 0.26 O ATOM 643 CB SER A 63 73.415 -12.289 -6.899 1.00 0.36 C ATOM 644 OG SER A 63 72.101 -12.817 -7.013 1.00 1.09 O ATOM 0 H SER A 63 74.475 -9.242 -7.233 1.00 0.26 H new ATOM 0 HA SER A 63 72.573 -10.300 -7.035 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.934 -12.362 -7.855 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.992 -12.869 -6.178 1.00 0.36 H new ATOM 0 HG SER A 63 71.522 -12.403 -6.339 1.00 1.09 H new ATOM 650 N ASN A 64 73.730 -10.190 -4.105 1.00 0.20 N ATOM 651 CA ASN A 64 73.354 -10.041 -2.702 1.00 0.18 C ATOM 652 C ASN A 64 72.333 -8.918 -2.553 1.00 0.15 C ATOM 653 O ASN A 64 72.464 -7.869 -3.181 1.00 0.14 O ATOM 654 CB ASN A 64 74.593 -9.719 -1.863 1.00 0.19 C ATOM 655 CG ASN A 64 75.579 -10.883 -1.904 1.00 0.24 C ATOM 656 OD1 ASN A 64 75.197 -12.018 -2.187 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.838 -10.665 -1.636 1.00 0.87 N ATOM 0 H ASN A 64 74.651 -9.821 -4.341 1.00 0.20 H new ATOM 0 HA ASN A 64 72.914 -10.975 -2.353 1.00 0.18 H new ATOM 0 HB2 ASN A 64 75.071 -8.815 -2.241 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.300 -9.518 -0.832 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.506 -11.436 -1.661 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.154 -9.724 -1.402 1.00 0.87 H new ATOM 664 N ARG A 65 71.311 -9.140 -1.730 1.00 0.15 N ATOM 665 CA ARG A 65 70.270 -8.133 -1.533 1.00 0.14 C ATOM 666 C ARG A 65 70.313 -7.570 -0.116 1.00 0.12 C ATOM 667 O ARG A 65 70.593 -8.284 0.850 1.00 0.14 O ATOM 668 CB ARG A 65 68.896 -8.760 -1.784 1.00 0.18 C ATOM 669 CG ARG A 65 68.805 -9.226 -3.238 1.00 0.21 C ATOM 670 CD ARG A 65 67.399 -9.761 -3.516 1.00 0.51 C ATOM 671 NE ARG A 65 67.350 -10.396 -4.836 1.00 1.47 N ATOM 672 CZ ARG A 65 66.284 -11.069 -5.294 1.00 2.00 C ATOM 673 NH1 ARG A 65 65.190 -11.213 -4.586 1.00 2.52 N ATOM 674 NH2 ARG A 65 66.338 -11.599 -6.486 1.00 2.51 N ATOM 0 H ARG A 65 71.181 -9.998 -1.194 1.00 0.15 H new ATOM 0 HA ARG A 65 70.445 -7.319 -2.236 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.741 -9.603 -1.111 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.110 -8.035 -1.574 1.00 0.18 H new ATOM 0 HG2 ARG A 65 69.030 -8.399 -3.911 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.545 -10.003 -3.429 1.00 0.21 H new ATOM 0 HD2 ARG A 65 67.118 -10.481 -2.748 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.676 -8.946 -3.469 1.00 0.51 H new ATOM 0 HE ARG A 65 68.170 -10.322 -5.438 1.00 1.47 H new ATOM 0 HH11 ARG A 65 65.129 -10.806 -3.653 1.00 2.52 H new ATOM 0 HH12 ARG A 65 64.400 -11.732 -4.969 1.00 2.52 H new ATOM 0 HH21 ARG A 65 67.181 -11.498 -7.052 1.00 2.51 H new ATOM 0 HH22 ARG A 65 65.537 -12.115 -6.852 1.00 2.51 H new ATOM 688 N TYR A 66 70.013 -6.280 0.005 1.00 0.10 N ATOM 689 CA TYR A 66 69.979 -5.640 1.313 1.00 0.10 C ATOM 690 C TYR A 66 69.024 -4.450 1.323 1.00 0.09 C ATOM 691 O TYR A 66 68.620 -3.954 0.273 1.00 0.10 O ATOM 692 CB TYR A 66 71.391 -5.205 1.721 1.00 0.10 C ATOM 693 CG TYR A 66 71.942 -4.025 0.953 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.635 -2.721 1.362 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.776 -4.234 -0.151 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.164 -1.627 0.667 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.302 -3.140 -0.849 1.00 0.15 C ATOM 698 CZ TYR A 66 72.996 -1.836 -0.438 1.00 0.15 C ATOM 699 OH TYR A 66 73.517 -0.759 -1.123 1.00 0.19 O ATOM 0 H TYR A 66 69.793 -5.665 -0.778 1.00 0.10 H new ATOM 0 HA TYR A 66 69.609 -6.364 2.039 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.387 -4.958 2.783 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.067 -6.051 1.593 1.00 0.10 H new ATOM 0 HD1 TYR A 66 70.990 -2.560 2.213 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.014 -5.240 -0.465 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.930 -0.621 0.984 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.943 -3.301 -1.703 1.00 0.15 H new ATOM 0 HH TYR A 66 74.496 -0.812 -1.120 1.00 0.19 H new ATOM 709 N THR A 67 68.668 -3.997 2.521 1.00 0.09 N ATOM 710 CA THR A 67 67.778 -2.852 2.676 1.00 0.10 C ATOM 711 C THR A 67 68.426 -1.803 3.574 1.00 0.09 C ATOM 712 O THR A 67 69.017 -2.128 4.605 1.00 0.10 O ATOM 713 CB THR A 67 66.448 -3.302 3.287 1.00 0.12 C ATOM 714 OG1 THR A 67 65.931 -4.391 2.535 1.00 0.14 O ATOM 715 CG2 THR A 67 65.448 -2.144 3.259 1.00 0.14 C ATOM 0 H THR A 67 68.983 -4.407 3.400 1.00 0.09 H new ATOM 0 HA THR A 67 67.593 -2.416 1.694 1.00 0.10 H new ATOM 0 HB THR A 67 66.610 -3.612 4.319 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.348 -4.051 1.825 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.503 -2.469 3.695 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.844 -1.307 3.834 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.283 -1.830 2.228 1.00 0.14 H new ATOM 723 N THR A 68 68.314 -0.537 3.181 1.00 0.09 N ATOM 724 CA THR A 68 68.910 0.553 3.956 1.00 0.09 C ATOM 725 C THR A 68 67.880 1.637 4.263 1.00 0.11 C ATOM 726 O THR A 68 66.985 1.900 3.463 1.00 0.14 O ATOM 727 CB THR A 68 70.089 1.152 3.181 1.00 0.10 C ATOM 728 OG1 THR A 68 70.687 2.181 3.955 1.00 0.11 O ATOM 729 CG2 THR A 68 69.608 1.723 1.844 1.00 0.12 C ATOM 0 H THR A 68 67.821 -0.240 2.339 1.00 0.09 H new ATOM 0 HA THR A 68 69.265 0.148 4.904 1.00 0.09 H new ATOM 0 HB THR A 68 70.822 0.370 2.984 1.00 0.10 H new ATOM 0 HG1 THR A 68 70.955 1.821 4.826 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.455 2.145 1.303 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.158 0.928 1.250 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.868 2.503 2.026 1.00 0.12 H new ATOM 737 N TYR A 69 68.021 2.267 5.426 1.00 0.09 N ATOM 738 CA TYR A 69 67.121 3.349 5.815 1.00 0.10 C ATOM 739 C TYR A 69 67.810 4.697 5.623 1.00 0.10 C ATOM 740 O TYR A 69 69.014 4.816 5.855 1.00 0.09 O ATOM 741 CB TYR A 69 66.719 3.188 7.282 1.00 0.12 C ATOM 742 CG TYR A 69 66.061 1.862 7.584 1.00 0.16 C ATOM 743 CD1 TYR A 69 64.671 1.729 7.481 1.00 0.16 C ATOM 744 CD2 TYR A 69 66.843 0.766 7.970 1.00 0.26 C ATOM 745 CE1 TYR A 69 64.063 0.500 7.764 1.00 0.20 C ATOM 746 CE2 TYR A 69 66.234 -0.463 8.252 1.00 0.30 C ATOM 747 CZ TYR A 69 64.845 -0.596 8.148 1.00 0.24 C ATOM 748 OH TYR A 69 64.244 -1.808 8.426 1.00 0.29 O ATOM 0 H TYR A 69 68.744 2.049 6.111 1.00 0.09 H new ATOM 0 HA TYR A 69 66.230 3.308 5.188 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.605 3.296 7.907 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.037 3.994 7.554 1.00 0.12 H new ATOM 0 HD1 TYR A 69 64.068 2.574 7.183 1.00 0.16 H new ATOM 0 HD2 TYR A 69 67.915 0.869 8.050 1.00 0.26 H new ATOM 0 HE1 TYR A 69 62.991 0.397 7.686 1.00 0.20 H new ATOM 0 HE2 TYR A 69 66.837 -1.308 8.550 1.00 0.30 H new ATOM 0 HH TYR A 69 64.929 -2.463 8.676 1.00 0.29 H new ATOM 758 N ILE A 70 67.053 5.710 5.201 1.00 0.12 N ATOM 759 CA ILE A 70 67.637 7.033 4.982 1.00 0.13 C ATOM 760 C ILE A 70 67.395 7.932 6.203 1.00 0.13 C ATOM 761 O ILE A 70 66.251 8.338 6.419 1.00 0.16 O ATOM 762 CB ILE A 70 67.008 7.723 3.763 1.00 0.17 C ATOM 763 CG1 ILE A 70 66.975 6.794 2.545 1.00 0.18 C ATOM 764 CG2 ILE A 70 67.849 8.950 3.413 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.162 7.459 1.432 1.00 0.34 C ATOM 0 H ILE A 70 66.054 5.643 5.007 1.00 0.12 H new ATOM 0 HA ILE A 70 68.704 6.889 4.815 1.00 0.13 H new ATOM 0 HB ILE A 70 65.984 7.999 4.014 1.00 0.17 H new ATOM 0 HG12 ILE A 70 67.989 6.590 2.200 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.531 5.836 2.814 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.416 9.453 2.548 1.00 0.19 H new ATOM 0 HG22 ILE A 70 67.864 9.635 4.261 1.00 0.19 H new ATOM 0 HG23 ILE A 70 68.867 8.639 3.180 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.134 6.804 0.561 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.146 7.641 1.783 1.00 0.34 H new ATOM 0 HD13 ILE A 70 66.626 8.406 1.158 1.00 0.34 H new ATOM 777 N PRO A 71 68.396 8.258 7.000 1.00 0.13 N ATOM 778 CA PRO A 71 68.180 9.137 8.194 1.00 0.14 C ATOM 779 C PRO A 71 67.577 10.494 7.820 1.00 0.14 C ATOM 780 O PRO A 71 66.686 10.992 8.509 1.00 0.14 O ATOM 781 CB PRO A 71 69.569 9.296 8.830 1.00 0.16 C ATOM 782 CG PRO A 71 70.550 8.796 7.823 1.00 0.18 C ATOM 783 CD PRO A 71 69.802 7.817 6.924 1.00 0.16 C ATOM 0 HA PRO A 71 67.461 8.694 8.883 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.765 10.339 9.080 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.640 8.727 9.757 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.959 9.621 7.240 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.391 8.305 8.313 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.175 7.851 5.901 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.917 6.790 7.271 1.00 0.16 H new ATOM 791 N VAL A 72 68.061 11.086 6.734 1.00 0.16 N ATOM 792 CA VAL A 72 67.507 12.343 6.241 1.00 0.19 C ATOM 793 C VAL A 72 67.500 12.347 4.716 1.00 0.21 C ATOM 794 O VAL A 72 68.364 11.736 4.086 1.00 0.30 O ATOM 795 CB VAL A 72 68.330 13.525 6.761 1.00 0.20 C ATOM 796 CG1 VAL A 72 68.259 13.563 8.289 1.00 1.34 C ATOM 797 CG2 VAL A 72 69.789 13.369 6.327 1.00 1.40 C ATOM 0 H VAL A 72 68.834 10.718 6.179 1.00 0.16 H new ATOM 0 HA VAL A 72 66.483 12.440 6.603 1.00 0.19 H new ATOM 0 HB VAL A 72 67.927 14.451 6.351 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.845 14.404 8.660 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.221 13.677 8.602 1.00 1.34 H new ATOM 0 HG13 VAL A 72 68.660 12.635 8.695 1.00 1.34 H new ATOM 0 HG21 VAL A 72 70.371 14.212 6.699 1.00 1.40 H new ATOM 0 HG22 VAL A 72 70.192 12.442 6.734 1.00 1.40 H new ATOM 0 HG23 VAL A 72 69.844 13.342 5.239 1.00 1.40 H new ATOM 807 N GLN A 73 66.538 13.049 4.123 1.00 0.34 N ATOM 808 CA GLN A 73 66.434 13.093 2.668 1.00 0.41 C ATOM 809 C GLN A 73 67.667 13.760 2.068 1.00 0.28 C ATOM 810 O GLN A 73 68.041 14.865 2.460 1.00 0.37 O ATOM 811 CB GLN A 73 65.180 13.865 2.256 1.00 0.66 C ATOM 812 CG GLN A 73 63.934 13.107 2.723 1.00 1.37 C ATOM 813 CD GLN A 73 62.670 13.900 2.400 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.729 15.106 2.153 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.518 13.288 2.385 1.00 2.32 N ATOM 0 H GLN A 73 65.829 13.588 4.619 1.00 0.34 H new ATOM 0 HA GLN A 73 66.367 12.071 2.294 1.00 0.41 H new ATOM 0 HB2 GLN A 73 65.196 14.864 2.693 1.00 0.66 H new ATOM 0 HB3 GLN A 73 65.157 13.991 1.174 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.892 12.132 2.238 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.992 12.927 3.796 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.468 12.290 2.589 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.667 13.808 2.169 1.00 2.32 H new ATOM 824 N ASP A 74 68.296 13.078 1.112 1.00 0.27 N ATOM 825 CA ASP A 74 69.489 13.605 0.453 1.00 0.39 C ATOM 826 C ASP A 74 69.233 13.776 -1.049 1.00 0.34 C ATOM 827 O ASP A 74 69.466 12.841 -1.819 1.00 0.32 O ATOM 828 CB ASP A 74 70.655 12.637 0.682 1.00 0.60 C ATOM 829 CG ASP A 74 71.979 13.394 0.706 1.00 1.00 C ATOM 830 OD1 ASP A 74 72.266 14.078 -0.263 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.686 13.277 1.694 1.00 1.61 O ATOM 0 H ASP A 74 68.000 12.161 0.777 1.00 0.27 H new ATOM 0 HA ASP A 74 69.736 14.580 0.873 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.515 12.106 1.624 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.673 11.886 -0.108 1.00 0.60 H new ATOM 836 N PRO A 75 68.753 14.921 -1.493 1.00 0.36 N ATOM 837 CA PRO A 75 68.479 15.140 -2.951 1.00 0.36 C ATOM 838 C PRO A 75 69.724 14.949 -3.815 1.00 0.29 C ATOM 839 O PRO A 75 69.628 14.554 -4.978 1.00 0.30 O ATOM 840 CB PRO A 75 67.990 16.590 -3.027 1.00 0.47 C ATOM 841 CG PRO A 75 67.482 16.892 -1.660 1.00 0.53 C ATOM 842 CD PRO A 75 68.401 16.125 -0.715 1.00 0.45 C ATOM 0 HA PRO A 75 67.755 14.420 -3.332 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.798 17.266 -3.307 1.00 0.47 H new ATOM 0 HB3 PRO A 75 67.205 16.704 -3.775 1.00 0.47 H new ATOM 0 HG2 PRO A 75 67.512 17.962 -1.456 1.00 0.53 H new ATOM 0 HG3 PRO A 75 66.446 16.574 -1.546 1.00 0.53 H new ATOM 0 HD2 PRO A 75 69.284 16.707 -0.451 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.898 15.869 0.217 1.00 0.45 H new ATOM 850 N LYS A 76 70.889 15.231 -3.242 1.00 0.26 N ATOM 851 CA LYS A 76 72.147 15.084 -3.972 1.00 0.26 C ATOM 852 C LYS A 76 72.392 13.629 -4.380 1.00 0.22 C ATOM 853 O LYS A 76 72.985 13.362 -5.426 1.00 0.22 O ATOM 854 CB LYS A 76 73.311 15.589 -3.114 1.00 0.28 C ATOM 855 CG LYS A 76 74.608 15.591 -3.931 1.00 0.36 C ATOM 856 CD LYS A 76 74.598 16.761 -4.916 1.00 0.82 C ATOM 857 CE LYS A 76 75.935 16.815 -5.659 1.00 0.97 C ATOM 858 NZ LYS A 76 76.175 18.201 -6.151 1.00 1.84 N ATOM 0 H LYS A 76 70.991 15.560 -2.282 1.00 0.26 H new ATOM 0 HA LYS A 76 72.079 15.681 -4.882 1.00 0.26 H new ATOM 0 HB2 LYS A 76 73.097 16.596 -2.754 1.00 0.28 H new ATOM 0 HB3 LYS A 76 73.427 14.954 -2.235 1.00 0.28 H new ATOM 0 HG2 LYS A 76 75.468 15.671 -3.266 1.00 0.36 H new ATOM 0 HG3 LYS A 76 74.710 14.650 -4.471 1.00 0.36 H new ATOM 0 HD2 LYS A 76 73.780 16.645 -5.626 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.428 17.697 -4.384 1.00 0.82 H new ATOM 0 HE2 LYS A 76 76.744 16.508 -4.996 1.00 0.97 H new ATOM 0 HE3 LYS A 76 75.926 16.117 -6.496 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.083 18.238 -6.656 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 75.408 18.478 -6.797 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.201 18.856 -5.344 1.00 1.84 H new ATOM 872 N LEU A 77 71.926 12.686 -3.563 1.00 0.20 N ATOM 873 CA LEU A 77 72.176 11.273 -3.827 1.00 0.20 C ATOM 874 C LEU A 77 71.656 10.880 -5.207 1.00 0.19 C ATOM 875 O LEU A 77 72.295 10.104 -5.917 1.00 0.19 O ATOM 876 CB LEU A 77 71.498 10.416 -2.756 1.00 0.23 C ATOM 877 CG LEU A 77 71.880 8.947 -2.951 1.00 0.25 C ATOM 878 CD1 LEU A 77 73.361 8.754 -2.617 1.00 0.26 C ATOM 879 CD2 LEU A 77 71.030 8.073 -2.026 1.00 0.27 C ATOM 0 H LEU A 77 71.379 12.873 -2.722 1.00 0.20 H new ATOM 0 HA LEU A 77 73.252 11.103 -3.801 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.800 10.751 -1.764 1.00 0.23 H new ATOM 0 HB3 LEU A 77 70.416 10.531 -2.816 1.00 0.23 H new ATOM 0 HG LEU A 77 71.703 8.660 -3.988 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.632 7.707 -2.756 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.967 9.376 -3.276 1.00 0.26 H new ATOM 0 HD13 LEU A 77 73.541 9.041 -1.581 1.00 0.26 H new ATOM 0 HD21 LEU A 77 71.301 7.026 -2.164 1.00 0.27 H new ATOM 0 HD22 LEU A 77 71.207 8.360 -0.990 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.975 8.209 -2.265 1.00 0.27 H new ATOM 891 N LEU A 78 70.511 11.433 -5.596 1.00 0.20 N ATOM 892 CA LEU A 78 69.916 11.093 -6.883 1.00 0.24 C ATOM 893 C LEU A 78 70.877 11.433 -8.016 1.00 0.21 C ATOM 894 O LEU A 78 71.131 10.617 -8.901 1.00 0.22 O ATOM 895 CB LEU A 78 68.605 11.860 -7.073 1.00 0.31 C ATOM 896 CG LEU A 78 67.635 11.530 -5.935 1.00 0.37 C ATOM 897 CD1 LEU A 78 66.373 12.383 -6.079 1.00 0.45 C ATOM 898 CD2 LEU A 78 67.249 10.050 -5.999 1.00 0.47 C ATOM 0 H LEU A 78 69.983 12.110 -5.046 1.00 0.20 H new ATOM 0 HA LEU A 78 69.712 10.022 -6.900 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.801 12.932 -7.095 1.00 0.31 H new ATOM 0 HB3 LEU A 78 68.157 11.598 -8.031 1.00 0.31 H new ATOM 0 HG LEU A 78 68.117 11.740 -4.980 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.681 12.149 -5.270 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.640 13.439 -6.034 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.897 12.170 -7.036 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.559 9.819 -5.188 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.769 9.840 -6.955 1.00 0.47 H new ATOM 0 HD23 LEU A 78 68.144 9.436 -5.900 1.00 0.47 H new ATOM 910 N ASP A 79 71.450 12.630 -7.956 1.00 0.20 N ATOM 911 CA ASP A 79 72.358 13.078 -9.005 1.00 0.23 C ATOM 912 C ASP A 79 73.561 12.146 -9.113 1.00 0.22 C ATOM 913 O ASP A 79 73.997 11.808 -10.212 1.00 0.25 O ATOM 914 CB ASP A 79 72.836 14.504 -8.715 1.00 0.24 C ATOM 915 CG ASP A 79 71.662 15.479 -8.755 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.730 15.235 -9.506 1.00 1.83 O ATOM 917 OD2 ASP A 79 71.711 16.460 -8.032 1.00 0.84 O ATOM 0 H ASP A 79 71.304 13.301 -7.201 1.00 0.20 H new ATOM 0 HA ASP A 79 71.818 13.064 -9.952 1.00 0.23 H new ATOM 0 HB2 ASP A 79 73.315 14.542 -7.736 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.586 14.799 -9.448 1.00 0.24 H new ATOM 922 N ASN A 80 74.078 11.714 -7.968 1.00 0.20 N ATOM 923 CA ASN A 80 75.235 10.825 -7.958 1.00 0.22 C ATOM 924 C ASN A 80 74.922 9.523 -8.694 1.00 0.23 C ATOM 925 O ASN A 80 75.671 9.102 -9.578 1.00 0.26 O ATOM 926 CB ASN A 80 75.630 10.511 -6.514 1.00 0.22 C ATOM 927 CG ASN A 80 77.027 9.900 -6.475 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.208 8.747 -5.892 1.00 0.64 O flip ATOM 929 ND2 ASN A 80 77.979 10.491 -6.985 1.00 0.66 N flip ATOM 0 H ASN A 80 73.720 11.961 -7.045 1.00 0.20 H new ATOM 0 HA ASN A 80 76.060 11.325 -8.466 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.606 11.422 -5.916 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.910 9.821 -6.073 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.835 11.392 -7.440 1.00 0.66 H new ATOM 0 HD22 ASN A 80 78.912 10.079 -6.952 1.00 0.66 H new ATOM 936 N LEU A 81 73.796 8.904 -8.353 1.00 0.20 N ATOM 937 CA LEU A 81 73.422 7.636 -8.969 1.00 0.21 C ATOM 938 C LEU A 81 73.311 7.771 -10.484 1.00 0.24 C ATOM 939 O LEU A 81 73.656 6.841 -11.212 1.00 0.27 O ATOM 940 CB LEU A 81 72.087 7.149 -8.401 1.00 0.20 C ATOM 941 CG LEU A 81 72.203 6.958 -6.887 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.832 6.600 -6.312 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.185 5.823 -6.585 1.00 0.24 C ATOM 0 H LEU A 81 73.133 9.255 -7.661 1.00 0.20 H new ATOM 0 HA LEU A 81 74.203 6.910 -8.742 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.301 7.870 -8.626 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.802 6.209 -8.874 1.00 0.20 H new ATOM 0 HG LEU A 81 72.563 7.882 -6.435 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.914 6.464 -5.234 1.00 0.19 H new ATOM 0 HD12 LEU A 81 70.127 7.404 -6.524 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.476 5.676 -6.768 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.266 5.689 -5.506 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.825 4.900 -7.039 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.164 6.071 -6.994 1.00 0.24 H new ATOM 955 N LEU A 82 72.824 8.917 -10.956 1.00 0.25 N ATOM 956 CA LEU A 82 72.693 9.124 -12.396 1.00 0.29 C ATOM 957 C LEU A 82 74.060 9.191 -13.068 1.00 0.32 C ATOM 958 O LEU A 82 74.276 8.552 -14.098 1.00 0.36 O ATOM 959 CB LEU A 82 71.902 10.403 -12.686 1.00 0.30 C ATOM 960 CG LEU A 82 70.491 10.287 -12.104 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.761 11.621 -12.268 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.716 9.197 -12.848 1.00 0.32 C ATOM 0 H LEU A 82 72.520 9.700 -10.377 1.00 0.25 H new ATOM 0 HA LEU A 82 72.151 8.273 -12.807 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.413 11.263 -12.254 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.848 10.572 -13.762 1.00 0.30 H new ATOM 0 HG LEU A 82 70.558 10.031 -11.047 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.756 11.539 -11.854 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.308 12.402 -11.741 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.698 11.873 -13.326 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.712 9.116 -12.432 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.651 9.454 -13.905 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.232 8.243 -12.737 1.00 0.32 H new ATOM 974 N THR A 83 74.999 9.918 -12.467 1.00 0.32 N ATOM 975 CA THR A 83 76.345 10.019 -13.032 1.00 0.36 C ATOM 976 C THR A 83 77.017 8.648 -13.138 1.00 0.37 C ATOM 977 O THR A 83 77.798 8.404 -14.058 1.00 0.41 O ATOM 978 CB THR A 83 77.201 10.941 -12.160 1.00 0.36 C ATOM 979 OG1 THR A 83 76.529 12.180 -11.986 1.00 0.40 O ATOM 980 CG2 THR A 83 78.550 11.185 -12.838 1.00 0.32 C ATOM 0 H THR A 83 74.858 10.439 -11.602 1.00 0.32 H new ATOM 0 HA THR A 83 76.256 10.430 -14.038 1.00 0.36 H new ATOM 0 HB THR A 83 77.365 10.473 -11.189 1.00 0.36 H new ATOM 0 HG1 THR A 83 75.832 12.081 -11.304 1.00 0.40 H new ATOM 0 HG21 THR A 83 79.157 11.842 -12.215 1.00 0.32 H new ATOM 0 HG22 THR A 83 79.066 10.235 -12.974 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.390 11.653 -13.809 1.00 0.32 H new ATOM 988 N LYS A 84 76.715 7.757 -12.197 1.00 0.34 N ATOM 989 CA LYS A 84 77.281 6.407 -12.208 1.00 0.36 C ATOM 990 C LYS A 84 76.545 5.439 -13.146 1.00 0.36 C ATOM 991 O LYS A 84 76.941 4.278 -13.254 1.00 0.37 O ATOM 992 CB LYS A 84 77.310 5.839 -10.789 1.00 0.35 C ATOM 993 CG LYS A 84 78.263 6.675 -9.934 1.00 0.38 C ATOM 994 CD LYS A 84 78.389 6.055 -8.542 1.00 1.08 C ATOM 995 CE LYS A 84 79.254 6.957 -7.661 1.00 1.07 C ATOM 996 NZ LYS A 84 80.629 7.035 -8.230 1.00 2.15 N ATOM 0 H LYS A 84 76.083 7.943 -11.418 1.00 0.34 H new ATOM 0 HA LYS A 84 78.295 6.502 -12.597 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.309 5.852 -10.358 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.635 4.799 -10.807 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.243 6.726 -10.409 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.893 7.697 -9.855 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.402 5.931 -8.096 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.834 5.062 -8.613 1.00 1.08 H new ATOM 0 HE2 LYS A 84 78.816 7.953 -7.602 1.00 1.07 H new ATOM 0 HE3 LYS A 84 79.291 6.564 -6.645 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 81.284 7.395 -7.507 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 80.934 6.088 -8.532 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 80.630 7.677 -9.048 1.00 2.15 H new ATOM 1010 N ASN A 85 75.478 5.890 -13.806 1.00 0.35 N ATOM 1011 CA ASN A 85 74.688 5.018 -14.670 1.00 0.36 C ATOM 1012 C ASN A 85 74.081 3.870 -13.863 1.00 0.33 C ATOM 1013 O ASN A 85 74.056 2.721 -14.307 1.00 0.35 O ATOM 1014 CB ASN A 85 75.551 4.469 -15.812 1.00 0.42 C ATOM 1015 CG ASN A 85 76.226 5.613 -16.562 1.00 0.43 C ATOM 1016 OD1 ASN A 85 77.419 5.544 -16.855 1.00 0.85 O ATOM 1017 ND2 ASN A 85 75.530 6.666 -16.892 1.00 0.94 N ATOM 0 H ASN A 85 75.143 6.852 -13.758 1.00 0.35 H new ATOM 0 HA ASN A 85 73.877 5.605 -15.100 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.306 3.791 -15.413 1.00 0.42 H new ATOM 0 HB3 ASN A 85 74.933 3.890 -16.498 1.00 0.42 H new ATOM 0 HD21 ASN A 85 75.975 7.434 -17.394 1.00 0.94 H new ATOM 0 HD22 ASN A 85 74.541 6.721 -16.648 1.00 0.94 H new ATOM 1024 N VAL A 86 73.583 4.194 -12.673 1.00 0.30 N ATOM 1025 CA VAL A 86 72.929 3.197 -11.831 1.00 0.26 C ATOM 1026 C VAL A 86 71.418 3.264 -12.042 1.00 0.23 C ATOM 1027 O VAL A 86 70.850 4.353 -12.137 1.00 0.26 O ATOM 1028 CB VAL A 86 73.258 3.453 -10.355 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.639 2.354 -9.486 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.776 3.450 -10.155 1.00 0.30 C ATOM 0 H VAL A 86 73.619 5.131 -12.272 1.00 0.30 H new ATOM 0 HA VAL A 86 73.291 2.206 -12.105 1.00 0.26 H new ATOM 0 HB VAL A 86 72.851 4.422 -10.066 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.876 2.541 -8.439 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.557 2.352 -9.618 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.043 1.386 -9.782 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.005 3.632 -9.105 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.180 2.482 -10.452 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.225 4.233 -10.766 1.00 0.30 H new ATOM 1040 N LYS A 87 70.771 2.103 -12.114 1.00 0.21 N ATOM 1041 CA LYS A 87 69.336 2.066 -12.366 1.00 0.23 C ATOM 1042 C LYS A 87 68.581 2.628 -11.167 1.00 0.21 C ATOM 1043 O LYS A 87 68.841 2.244 -10.028 1.00 0.23 O ATOM 1044 CB LYS A 87 68.886 0.628 -12.637 1.00 0.24 C ATOM 1045 CG LYS A 87 67.411 0.611 -13.050 1.00 0.30 C ATOM 1046 CD LYS A 87 67.268 1.106 -14.491 1.00 0.86 C ATOM 1047 CE LYS A 87 65.805 0.998 -14.926 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.025 2.116 -14.327 1.00 1.92 N ATOM 0 H LYS A 87 71.211 1.189 -12.003 1.00 0.21 H new ATOM 0 HA LYS A 87 69.117 2.676 -13.242 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.498 0.189 -13.425 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.030 0.019 -11.745 1.00 0.24 H new ATOM 0 HG2 LYS A 87 67.011 -0.399 -12.962 1.00 0.30 H new ATOM 0 HG3 LYS A 87 66.829 1.244 -12.380 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.605 2.140 -14.567 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.900 0.515 -15.154 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.734 1.033 -16.013 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.390 0.041 -14.610 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.042 2.072 -14.663 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.041 2.034 -13.290 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.447 3.024 -14.609 1.00 1.92 H new ATOM 1062 N VAL A 88 67.617 3.507 -11.427 1.00 0.22 N ATOM 1063 CA VAL A 88 66.853 4.136 -10.351 1.00 0.20 C ATOM 1064 C VAL A 88 65.358 3.961 -10.597 1.00 0.21 C ATOM 1065 O VAL A 88 64.861 4.225 -11.691 1.00 0.25 O ATOM 1066 CB VAL A 88 67.196 5.628 -10.258 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.467 6.257 -9.067 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.705 5.803 -10.063 1.00 0.26 C ATOM 0 H VAL A 88 67.347 3.799 -12.366 1.00 0.22 H new ATOM 0 HA VAL A 88 67.116 3.655 -9.409 1.00 0.20 H new ATOM 0 HB VAL A 88 66.884 6.117 -11.181 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.715 7.317 -9.007 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.391 6.143 -9.198 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.775 5.759 -8.148 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.943 6.865 -9.998 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.013 5.305 -9.144 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.234 5.364 -10.909 1.00 0.26 H new ATOM 1078 N VAL A 89 64.649 3.512 -9.564 1.00 0.19 N ATOM 1079 CA VAL A 89 63.203 3.309 -9.660 1.00 0.22 C ATOM 1080 C VAL A 89 62.493 4.158 -8.613 1.00 0.22 C ATOM 1081 O VAL A 89 62.875 4.150 -7.446 1.00 0.19 O ATOM 1082 CB VAL A 89 62.846 1.836 -9.421 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.355 1.625 -9.694 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.662 0.927 -10.346 1.00 0.30 C ATOM 0 H VAL A 89 65.049 3.282 -8.654 1.00 0.19 H new ATOM 0 HA VAL A 89 62.884 3.600 -10.661 1.00 0.22 H new ATOM 0 HB VAL A 89 63.077 1.583 -8.386 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.099 0.579 -9.525 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.770 2.255 -9.024 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.133 1.890 -10.728 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.395 -0.114 -10.162 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.448 1.178 -11.385 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.725 1.069 -10.150 1.00 0.30 H new ATOM 1094 N GLY A 90 61.449 4.873 -9.023 1.00 0.27 N ATOM 1095 CA GLY A 90 60.675 5.680 -8.083 1.00 0.30 C ATOM 1096 C GLY A 90 59.297 5.070 -7.853 1.00 0.50 C ATOM 1097 O GLY A 90 58.578 4.765 -8.805 1.00 0.73 O ATOM 0 H GLY A 90 61.122 4.911 -9.988 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.208 5.753 -7.135 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.569 6.694 -8.469 1.00 0.30 H new