USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 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 80 ASN : amide:sc= -0.551 K(o=-1.5,f=-12!) USER MOD Set 1.2: A 84 LYS NZ :NH3+ 178:sc= -0.914 (180deg=-0.759) USER MOD Set 2.1: A 57 ASN : amide:sc= -1.19 K(o=-1.2,f=-0.083) USER MOD Set 2.2: A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 148:sc= 0.15 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 X(o=0,f=-0.061) USER MOD Single : A 42 ASN : amide:sc= -1 K(o=-1,f=-0.19) USER MOD Single : A 43 ASN : amide:sc=-0.00595 K(o=-0.0059,f=-1.4) USER MOD Single : A 45 GLN : amide:sc= -0.0422 X(o=-0.042,f=-0.29) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -120:sc= 1.47 (180deg=-0.435) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -41:sc= 1.23 USER MOD Single : A 64 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 66 TYR OH : rot 118:sc= -2.75! USER MOD Single : A 68 THR OG1 : rot 54:sc= 0.165 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.0791 X(o=-0.079,f=-0.096) USER MOD Single : A 76 LYS NZ :NH3+ -179:sc= -0.0163 (180deg=-0.0183) USER MOD Single : A 83 THR OG1 : rot 77:sc= 0.181 USER MOD Single : A 85 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 87 LYS NZ :NH3+ -114:sc= -0.0816 (180deg=-0.646) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 69.992 -8.080 4.107 1.00 0.19 N ATOM 89 CA ARG A 30 70.857 -7.626 5.193 1.00 0.19 C ATOM 90 C ARG A 30 70.518 -6.187 5.569 1.00 0.15 C ATOM 91 O ARG A 30 70.097 -5.408 4.716 1.00 0.13 O ATOM 92 CB ARG A 30 72.324 -7.716 4.771 1.00 0.21 C ATOM 93 CG ARG A 30 72.692 -9.177 4.500 1.00 0.59 C ATOM 94 CD ARG A 30 74.183 -9.276 4.177 1.00 0.95 C ATOM 95 NE ARG A 30 74.516 -10.630 3.722 1.00 1.70 N ATOM 96 CZ ARG A 30 75.772 -11.051 3.512 1.00 2.16 C ATOM 97 NH1 ARG A 30 76.812 -10.273 3.695 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.967 -12.278 3.111 1.00 2.74 N ATOM 0 HA ARG A 30 70.695 -8.268 6.059 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.493 -7.116 3.877 1.00 0.21 H new ATOM 0 HB3 ARG A 30 72.964 -7.309 5.554 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.456 -9.790 5.370 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.103 -9.563 3.669 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.444 -8.551 3.406 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.771 -9.027 5.060 1.00 0.95 H new ATOM 0 HE ARG A 30 73.752 -11.286 3.557 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.681 -9.311 4.008 1.00 2.37 H new ATOM 0 HH12 ARG A 30 77.752 -10.630 3.525 1.00 2.37 H new ATOM 0 HH21 ARG A 30 75.171 -12.899 2.963 1.00 2.74 H new ATOM 0 HH22 ARG A 30 76.915 -12.616 2.946 1.00 2.74 H new ATOM 112 N LYS A 31 70.659 -5.842 6.848 1.00 0.15 N ATOM 113 CA LYS A 31 70.456 -4.459 7.273 1.00 0.13 C ATOM 114 C LYS A 31 71.702 -3.635 6.963 1.00 0.11 C ATOM 115 O LYS A 31 72.822 -4.075 7.219 1.00 0.13 O ATOM 116 CB LYS A 31 70.150 -4.403 8.770 1.00 0.16 C ATOM 117 CG LYS A 31 68.826 -5.117 9.049 1.00 0.92 C ATOM 118 CD LYS A 31 68.468 -4.972 10.529 1.00 0.91 C ATOM 119 CE LYS A 31 67.209 -5.788 10.833 1.00 1.87 C ATOM 120 NZ LYS A 31 66.807 -5.573 12.251 1.00 2.29 N ATOM 0 H LYS A 31 70.909 -6.489 7.596 1.00 0.15 H new ATOM 0 HA LYS A 31 69.608 -4.044 6.729 1.00 0.13 H new ATOM 0 HB2 LYS A 31 70.955 -4.874 9.334 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.093 -3.366 9.101 1.00 0.16 H new ATOM 0 HG2 LYS A 31 68.035 -4.694 8.430 1.00 0.92 H new ATOM 0 HG3 LYS A 31 68.907 -6.172 8.785 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.296 -5.316 11.149 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.302 -3.923 10.773 1.00 0.91 H new ATOM 0 HE2 LYS A 31 66.400 -5.490 10.166 1.00 1.87 H new ATOM 0 HE3 LYS A 31 67.397 -6.847 10.654 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 65.952 -6.127 12.457 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 67.577 -5.878 12.880 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 66.611 -4.564 12.407 1.00 2.29 H new ATOM 134 N VAL A 32 71.510 -2.438 6.408 1.00 0.09 N ATOM 135 CA VAL A 32 72.641 -1.577 6.062 1.00 0.09 C ATOM 136 C VAL A 32 72.385 -0.126 6.469 1.00 0.08 C ATOM 137 O VAL A 32 71.303 0.419 6.246 1.00 0.08 O ATOM 138 CB VAL A 32 72.911 -1.665 4.552 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.136 -0.823 4.178 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.184 -3.122 4.167 1.00 0.11 C ATOM 0 H VAL A 32 70.594 -2.046 6.191 1.00 0.09 H new ATOM 0 HA VAL A 32 73.516 -1.924 6.611 1.00 0.09 H new ATOM 0 HB VAL A 32 72.037 -1.289 4.021 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.314 -0.896 3.105 1.00 0.12 H new ATOM 0 HG12 VAL A 32 73.957 0.218 4.446 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.009 -1.192 4.716 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.376 -3.186 3.096 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.054 -3.486 4.714 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.317 -3.733 4.417 1.00 0.11 H new ATOM 150 N ASP A 33 73.402 0.485 7.072 1.00 0.09 N ATOM 151 CA ASP A 33 73.355 1.896 7.441 1.00 0.08 C ATOM 152 C ASP A 33 73.566 2.782 6.214 1.00 0.08 C ATOM 153 O ASP A 33 74.280 2.407 5.283 1.00 0.10 O ATOM 154 CB ASP A 33 74.442 2.184 8.484 1.00 0.11 C ATOM 155 CG ASP A 33 74.169 1.401 9.768 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.010 1.169 10.070 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.129 1.045 10.431 1.00 0.47 O ATOM 0 H ASP A 33 74.276 0.019 7.317 1.00 0.09 H new ATOM 0 HA ASP A 33 72.374 2.119 7.860 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.419 1.911 8.085 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.473 3.252 8.701 1.00 0.11 H new ATOM 162 N TYR A 34 72.949 3.964 6.207 1.00 0.08 N ATOM 163 CA TYR A 34 73.087 4.883 5.079 1.00 0.09 C ATOM 164 C TYR A 34 74.560 5.159 4.767 1.00 0.11 C ATOM 165 O TYR A 34 74.944 5.245 3.600 1.00 0.13 O ATOM 166 CB TYR A 34 72.358 6.197 5.393 1.00 0.10 C ATOM 167 CG TYR A 34 72.519 7.273 4.340 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.483 6.940 2.981 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.722 8.605 4.725 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.648 7.935 2.010 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.883 9.602 3.753 1.00 0.24 C ATOM 172 CZ TYR A 34 72.847 9.266 2.394 1.00 0.27 C ATOM 173 OH TYR A 34 73.016 10.239 1.430 1.00 0.32 O ATOM 0 H TYR A 34 72.354 4.305 6.963 1.00 0.08 H new ATOM 0 HA TYR A 34 72.640 4.419 4.200 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.296 5.987 5.520 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.723 6.581 6.345 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.328 5.914 2.681 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.754 8.864 5.773 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.622 7.675 0.962 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.035 10.629 4.052 1.00 0.24 H new ATOM 0 HH TYR A 34 72.651 11.089 1.755 1.00 0.32 H new ATOM 183 N SER A 35 75.389 5.266 5.802 1.00 0.13 N ATOM 184 CA SER A 35 76.808 5.544 5.598 1.00 0.16 C ATOM 185 C SER A 35 77.443 4.455 4.738 1.00 0.16 C ATOM 186 O SER A 35 78.179 4.739 3.789 1.00 0.17 O ATOM 187 CB SER A 35 77.526 5.610 6.946 1.00 0.18 C ATOM 188 OG SER A 35 76.872 6.563 7.776 1.00 1.24 O ATOM 0 H SER A 35 75.108 5.166 6.778 1.00 0.13 H new ATOM 0 HA SER A 35 76.904 6.503 5.088 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.521 4.630 7.423 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.570 5.890 6.803 1.00 0.18 H new ATOM 0 HG SER A 35 77.327 6.609 8.643 1.00 1.24 H new ATOM 194 N THR A 36 77.113 3.204 5.042 1.00 0.15 N ATOM 195 CA THR A 36 77.690 2.081 4.314 1.00 0.16 C ATOM 196 C THR A 36 77.255 2.113 2.851 1.00 0.15 C ATOM 197 O THR A 36 78.059 1.865 1.952 1.00 0.17 O ATOM 198 CB THR A 36 77.267 0.759 4.961 1.00 0.16 C ATOM 199 OG1 THR A 36 77.615 0.779 6.338 1.00 0.18 O ATOM 200 CG2 THR A 36 77.980 -0.405 4.270 1.00 0.18 C ATOM 0 H THR A 36 76.457 2.944 5.779 1.00 0.15 H new ATOM 0 HA THR A 36 78.776 2.162 4.355 1.00 0.16 H new ATOM 0 HB THR A 36 76.189 0.632 4.857 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.344 -0.065 6.756 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.677 -1.344 4.733 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.714 -0.419 3.213 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.058 -0.283 4.371 1.00 0.18 H new ATOM 208 N PHE A 37 75.990 2.446 2.613 1.00 0.13 N ATOM 209 CA PHE A 37 75.482 2.521 1.247 1.00 0.14 C ATOM 210 C PHE A 37 76.282 3.529 0.425 1.00 0.16 C ATOM 211 O PHE A 37 76.641 3.249 -0.718 1.00 0.17 O ATOM 212 CB PHE A 37 74.001 2.920 1.264 1.00 0.14 C ATOM 213 CG PHE A 37 73.397 3.109 -0.112 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.816 2.029 -0.786 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.437 4.372 -0.717 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.273 2.214 -2.064 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.894 4.555 -1.994 1.00 0.18 C ATOM 218 CZ PHE A 37 72.312 3.476 -2.668 1.00 0.25 C ATOM 0 H PHE A 37 75.306 2.666 3.337 1.00 0.13 H new ATOM 0 HA PHE A 37 75.588 1.539 0.785 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.435 2.155 1.796 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.892 3.846 1.828 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.786 1.054 -0.322 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.887 5.205 -0.198 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.823 1.381 -2.584 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.924 5.529 -2.459 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.893 3.617 -3.653 1.00 0.25 H new ATOM 228 N LEU A 38 76.580 4.686 1.009 1.00 0.17 N ATOM 229 CA LEU A 38 77.290 5.729 0.277 1.00 0.21 C ATOM 230 C LEU A 38 78.657 5.237 -0.181 1.00 0.23 C ATOM 231 O LEU A 38 79.064 5.488 -1.316 1.00 0.25 O ATOM 232 CB LEU A 38 77.452 6.965 1.161 1.00 0.22 C ATOM 233 CG LEU A 38 76.069 7.513 1.517 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.201 8.596 2.590 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.420 8.111 0.265 1.00 0.23 C ATOM 0 H LEU A 38 76.345 4.923 1.973 1.00 0.17 H new ATOM 0 HA LEU A 38 76.705 5.988 -0.605 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.999 6.709 2.068 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.035 7.725 0.641 1.00 0.22 H new ATOM 0 HG LEU A 38 75.448 6.703 1.899 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.213 8.983 2.840 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.660 8.170 3.482 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.824 9.407 2.213 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.434 8.502 0.517 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.044 8.919 -0.118 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.320 7.338 -0.497 1.00 0.23 H new ATOM 247 N GLN A 39 79.349 4.512 0.692 1.00 0.23 N ATOM 248 CA GLN A 39 80.663 3.983 0.339 1.00 0.26 C ATOM 249 C GLN A 39 80.561 3.027 -0.845 1.00 0.24 C ATOM 250 O GLN A 39 81.350 3.097 -1.787 1.00 0.28 O ATOM 251 CB GLN A 39 81.278 3.257 1.538 1.00 0.27 C ATOM 252 CG GLN A 39 82.715 2.846 1.208 1.00 0.31 C ATOM 253 CD GLN A 39 83.273 1.965 2.320 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.689 0.932 2.646 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.376 2.314 2.925 1.00 1.10 N ATOM 0 H GLN A 39 79.030 4.280 1.633 1.00 0.23 H new ATOM 0 HA GLN A 39 81.303 4.819 0.057 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.267 3.906 2.414 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.685 2.377 1.786 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.740 2.309 0.260 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.337 3.733 1.088 1.00 0.31 H new ATOM 0 HE21 GLN A 39 84.858 3.171 2.653 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.756 1.730 3.670 1.00 1.10 H new ATOM 264 N GLU A 40 79.556 2.159 -0.815 1.00 0.21 N ATOM 265 CA GLU A 40 79.379 1.179 -1.882 1.00 0.21 C ATOM 266 C GLU A 40 79.109 1.864 -3.219 1.00 0.21 C ATOM 267 O GLU A 40 79.576 1.409 -4.263 1.00 0.23 O ATOM 268 CB GLU A 40 78.225 0.238 -1.536 1.00 0.18 C ATOM 269 CG GLU A 40 78.583 -0.553 -0.272 1.00 0.97 C ATOM 270 CD GLU A 40 77.505 -1.584 0.080 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.438 -1.557 -0.514 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.768 -2.396 0.951 1.00 2.35 O ATOM 0 H GLU A 40 78.858 2.113 -0.073 1.00 0.21 H new ATOM 0 HA GLU A 40 80.301 0.605 -1.975 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.310 0.808 -1.376 1.00 0.18 H new ATOM 0 HB3 GLU A 40 78.035 -0.444 -2.365 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.537 -1.060 -0.419 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.713 0.136 0.563 1.00 0.97 H new ATOM 279 N VAL A 41 78.329 2.940 -3.184 1.00 0.20 N ATOM 280 CA VAL A 41 78.053 3.708 -4.392 1.00 0.24 C ATOM 281 C VAL A 41 79.362 4.234 -4.981 1.00 0.28 C ATOM 282 O VAL A 41 79.619 4.085 -6.174 1.00 0.31 O ATOM 283 CB VAL A 41 77.105 4.871 -4.058 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.818 5.709 -5.308 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.778 4.318 -3.525 1.00 0.22 C ATOM 0 H VAL A 41 77.881 3.297 -2.340 1.00 0.20 H new ATOM 0 HA VAL A 41 77.573 3.066 -5.131 1.00 0.24 H new ATOM 0 HB VAL A 41 77.584 5.497 -3.305 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.145 6.527 -5.051 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.752 6.115 -5.696 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.352 5.081 -6.068 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.108 5.145 -3.289 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.318 3.683 -4.282 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.963 3.733 -2.624 1.00 0.22 H new ATOM 295 N ASN A 42 80.204 4.813 -4.132 1.00 0.30 N ATOM 296 CA ASN A 42 81.500 5.319 -4.581 1.00 0.35 C ATOM 297 C ASN A 42 82.341 4.213 -5.226 1.00 0.36 C ATOM 298 O ASN A 42 83.111 4.470 -6.151 1.00 0.41 O ATOM 299 CB ASN A 42 82.253 5.923 -3.395 1.00 0.36 C ATOM 300 CG ASN A 42 81.482 7.121 -2.849 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.123 8.023 -3.607 1.00 0.41 O ATOM 302 ND2 ASN A 42 81.194 7.181 -1.578 1.00 0.33 N ATOM 0 H ASN A 42 80.017 4.944 -3.138 1.00 0.30 H new ATOM 0 HA ASN A 42 81.323 6.086 -5.335 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.380 5.174 -2.613 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.251 6.232 -3.705 1.00 0.36 H new ATOM 0 HD21 ASN A 42 80.671 7.976 -1.211 1.00 0.33 H new ATOM 0 HD22 ASN A 42 81.492 6.433 -0.952 1.00 0.33 H new ATOM 309 N ASN A 43 82.191 2.985 -4.734 1.00 0.33 N ATOM 310 CA ASN A 43 82.933 1.845 -5.276 1.00 0.35 C ATOM 311 C ASN A 43 82.262 1.212 -6.506 1.00 0.33 C ATOM 312 O ASN A 43 82.694 0.151 -6.956 1.00 0.34 O ATOM 313 CB ASN A 43 83.104 0.777 -4.194 1.00 0.33 C ATOM 314 CG ASN A 43 83.952 1.314 -3.044 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.708 2.271 -3.217 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.872 0.748 -1.871 1.00 0.35 N ATOM 0 H ASN A 43 81.565 2.753 -3.963 1.00 0.33 H new ATOM 0 HA ASN A 43 83.900 2.230 -5.599 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.127 0.469 -3.821 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.576 -0.108 -4.620 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.436 1.098 -1.096 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.246 -0.044 -1.729 1.00 0.35 H new ATOM 323 N ASP A 44 81.210 1.834 -7.039 1.00 0.31 N ATOM 324 CA ASP A 44 80.512 1.310 -8.210 1.00 0.30 C ATOM 325 C ASP A 44 80.142 -0.165 -8.039 1.00 0.26 C ATOM 326 O ASP A 44 80.155 -0.934 -9.002 1.00 0.27 O ATOM 327 CB ASP A 44 81.390 1.483 -9.451 1.00 0.36 C ATOM 328 CG ASP A 44 80.588 1.165 -10.709 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.833 2.021 -11.137 1.00 0.68 O ATOM 330 OD2 ASP A 44 80.746 0.072 -11.228 1.00 0.74 O ATOM 0 H ASP A 44 80.822 2.705 -6.676 1.00 0.31 H new ATOM 0 HA ASP A 44 79.586 1.873 -8.327 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.767 2.504 -9.499 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.257 0.825 -9.387 1.00 0.36 H new ATOM 335 N GLN A 45 79.806 -0.557 -6.814 1.00 0.23 N ATOM 336 CA GLN A 45 79.361 -1.927 -6.557 1.00 0.22 C ATOM 337 C GLN A 45 77.841 -2.082 -6.686 1.00 0.17 C ATOM 338 O GLN A 45 77.350 -3.186 -6.926 1.00 0.17 O ATOM 339 CB GLN A 45 79.819 -2.375 -5.165 1.00 0.26 C ATOM 340 CG GLN A 45 81.351 -2.379 -5.099 1.00 0.32 C ATOM 341 CD GLN A 45 81.930 -3.358 -6.118 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.587 -4.540 -6.108 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.774 -2.928 -7.016 1.00 0.66 N ATOM 0 H GLN A 45 79.832 0.045 -5.991 1.00 0.23 H new ATOM 0 HA GLN A 45 79.816 -2.563 -7.317 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.415 -1.705 -4.406 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.434 -3.371 -4.948 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.731 -1.376 -5.293 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.677 -2.655 -4.096 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.057 -1.948 -7.022 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.151 -3.572 -7.712 1.00 0.66 H new ATOM 352 N VAL A 46 77.092 -0.988 -6.534 1.00 0.16 N ATOM 353 CA VAL A 46 75.634 -1.056 -6.588 1.00 0.14 C ATOM 354 C VAL A 46 75.154 -1.093 -8.038 1.00 0.14 C ATOM 355 O VAL A 46 75.689 -0.392 -8.897 1.00 0.16 O ATOM 356 CB VAL A 46 75.017 0.149 -5.865 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.493 0.016 -5.835 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.538 0.216 -4.426 1.00 0.18 C ATOM 0 H VAL A 46 77.468 -0.054 -6.374 1.00 0.16 H new ATOM 0 HA VAL A 46 75.315 -1.971 -6.088 1.00 0.14 H new ATOM 0 HB VAL A 46 75.295 1.057 -6.400 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.063 0.875 -5.320 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.111 -0.024 -6.855 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.218 -0.898 -5.308 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.096 1.074 -3.919 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.266 -0.698 -3.898 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.623 0.320 -4.436 1.00 0.18 H new ATOM 368 N ARG A 47 74.142 -1.916 -8.300 1.00 0.13 N ATOM 369 CA ARG A 47 73.597 -2.047 -9.647 1.00 0.15 C ATOM 370 C ARG A 47 72.245 -1.346 -9.754 1.00 0.15 C ATOM 371 O ARG A 47 72.004 -0.567 -10.677 1.00 0.17 O ATOM 372 CB ARG A 47 73.421 -3.531 -9.976 1.00 0.15 C ATOM 373 CG ARG A 47 72.982 -3.696 -11.431 1.00 0.17 C ATOM 374 CD ARG A 47 72.741 -5.179 -11.723 1.00 0.18 C ATOM 375 NE ARG A 47 72.433 -5.375 -13.143 1.00 0.21 N ATOM 376 CZ ARG A 47 72.063 -6.555 -13.662 1.00 1.11 C ATOM 377 NH1 ARG A 47 71.947 -7.637 -12.931 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.812 -6.629 -14.940 1.00 1.07 N ATOM 0 H ARG A 47 73.685 -2.500 -7.600 1.00 0.13 H new ATOM 0 HA ARG A 47 74.288 -1.583 -10.351 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.358 -4.063 -9.808 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.679 -3.974 -9.311 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.072 -3.125 -11.615 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.747 -3.302 -12.100 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.624 -5.758 -11.452 1.00 0.18 H new ATOM 0 HD3 ARG A 47 71.918 -5.548 -11.111 1.00 0.18 H new ATOM 0 HE ARG A 47 72.504 -4.572 -13.768 1.00 0.21 H new ATOM 0 HH11 ARG A 47 72.141 -7.600 -11.930 1.00 2.22 H new ATOM 0 HH12 ARG A 47 71.663 -8.516 -13.363 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.899 -5.798 -15.526 1.00 1.07 H new ATOM 0 HH22 ARG A 47 71.529 -7.517 -15.354 1.00 1.07 H new ATOM 392 N GLU A 48 71.370 -1.630 -8.793 1.00 0.14 N ATOM 393 CA GLU A 48 70.006 -1.109 -8.822 1.00 0.14 C ATOM 394 C GLU A 48 69.608 -0.524 -7.470 1.00 0.13 C ATOM 395 O GLU A 48 69.933 -1.085 -6.425 1.00 0.18 O ATOM 396 CB GLU A 48 69.042 -2.241 -9.190 1.00 0.16 C ATOM 397 CG GLU A 48 67.623 -1.685 -9.357 1.00 0.17 C ATOM 398 CD GLU A 48 66.602 -2.792 -9.645 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.974 -3.956 -9.678 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.445 -2.453 -9.829 1.00 0.59 O ATOM 0 H GLU A 48 71.580 -2.217 -7.986 1.00 0.14 H new ATOM 0 HA GLU A 48 69.957 -0.313 -9.565 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.365 -2.720 -10.114 1.00 0.16 H new ATOM 0 HB3 GLU A 48 69.053 -3.006 -8.414 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.334 -1.152 -8.451 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.611 -0.960 -10.171 1.00 0.17 H new ATOM 407 N ALA A 49 68.874 0.586 -7.502 1.00 0.12 N ATOM 408 CA ALA A 49 68.365 1.195 -6.277 1.00 0.13 C ATOM 409 C ALA A 49 66.911 1.634 -6.449 1.00 0.11 C ATOM 410 O ALA A 49 66.593 2.495 -7.270 1.00 0.12 O ATOM 411 CB ALA A 49 69.224 2.403 -5.899 1.00 0.18 C ATOM 0 H ALA A 49 68.620 1.079 -8.358 1.00 0.12 H new ATOM 0 HA ALA A 49 68.411 0.451 -5.482 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.838 2.852 -4.984 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.253 2.082 -5.739 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.194 3.137 -6.704 1.00 0.18 H new ATOM 417 N ARG A 50 66.023 1.004 -5.685 1.00 0.12 N ATOM 418 CA ARG A 50 64.618 1.395 -5.666 1.00 0.13 C ATOM 419 C ARG A 50 64.362 2.364 -4.515 1.00 0.16 C ATOM 420 O ARG A 50 64.798 2.120 -3.392 1.00 0.21 O ATOM 421 CB ARG A 50 63.745 0.155 -5.475 1.00 0.16 C ATOM 422 CG ARG A 50 63.863 -0.756 -6.700 1.00 0.16 C ATOM 423 CD ARG A 50 62.896 -1.933 -6.561 1.00 0.22 C ATOM 424 NE ARG A 50 63.165 -2.673 -5.324 1.00 1.33 N ATOM 425 CZ ARG A 50 62.548 -3.818 -4.997 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.642 -4.369 -5.768 1.00 2.44 N ATOM 427 NH2 ARG A 50 62.861 -4.404 -3.873 1.00 2.82 N ATOM 0 H ARG A 50 66.252 0.222 -5.072 1.00 0.12 H new ATOM 0 HA ARG A 50 64.373 1.880 -6.611 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.053 -0.384 -4.579 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.706 0.450 -5.328 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.639 -0.194 -7.607 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.885 -1.122 -6.796 1.00 0.16 H new ATOM 0 HD2 ARG A 50 61.869 -1.569 -6.558 1.00 0.22 H new ATOM 0 HD3 ARG A 50 62.997 -2.598 -7.419 1.00 0.22 H new ATOM 0 HE ARG A 50 63.859 -2.297 -4.678 1.00 1.33 H new ATOM 0 HH11 ARG A 50 61.385 -3.926 -6.650 1.00 2.44 H new ATOM 0 HH12 ARG A 50 61.194 -5.241 -5.486 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.564 -3.990 -3.261 1.00 2.82 H new ATOM 0 HH22 ARG A 50 62.402 -5.275 -3.607 1.00 2.82 H new ATOM 441 N ILE A 51 63.606 3.426 -4.778 1.00 0.16 N ATOM 442 CA ILE A 51 63.299 4.419 -3.748 1.00 0.18 C ATOM 443 C ILE A 51 61.818 4.370 -3.374 1.00 0.13 C ATOM 444 O ILE A 51 60.946 4.540 -4.227 1.00 0.19 O ATOM 445 CB ILE A 51 63.661 5.820 -4.266 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.144 5.860 -4.650 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.399 6.872 -3.182 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.458 7.181 -5.353 1.00 0.56 C ATOM 0 H ILE A 51 63.195 3.623 -5.691 1.00 0.16 H new ATOM 0 HA ILE A 51 63.885 4.194 -2.857 1.00 0.18 H new ATOM 0 HB ILE A 51 63.044 6.039 -5.138 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.763 5.755 -3.759 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.383 5.022 -5.305 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.660 7.859 -3.563 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.344 6.856 -2.907 1.00 0.34 H new ATOM 0 HG23 ILE A 51 64.006 6.649 -2.305 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.513 7.207 -5.625 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.849 7.268 -6.253 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.236 8.012 -4.683 1.00 0.56 H new ATOM 460 N ASN A 52 61.553 4.191 -2.083 1.00 0.17 N ATOM 461 CA ASN A 52 60.191 4.200 -1.567 1.00 0.18 C ATOM 462 C ASN A 52 60.158 4.950 -0.239 1.00 0.16 C ATOM 463 O ASN A 52 60.470 4.387 0.812 1.00 0.16 O ATOM 464 CB ASN A 52 59.700 2.765 -1.359 1.00 0.25 C ATOM 465 CG ASN A 52 58.225 2.766 -0.971 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.894 2.820 0.213 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.314 2.696 -1.903 1.00 0.76 N ATOM 0 H ASN A 52 62.269 4.037 -1.373 1.00 0.17 H new ATOM 0 HA ASN A 52 59.539 4.697 -2.285 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.843 2.188 -2.272 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.289 2.280 -0.580 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.326 2.686 -1.650 1.00 0.76 H new ATOM 0 HD22 ASN A 52 57.590 2.651 -2.884 1.00 0.76 H new ATOM 474 N GLY A 53 59.816 6.232 -0.293 1.00 0.17 N ATOM 475 CA GLY A 53 59.785 7.049 0.915 1.00 0.19 C ATOM 476 C GLY A 53 61.173 7.138 1.543 1.00 0.19 C ATOM 477 O GLY A 53 62.157 7.427 0.861 1.00 0.21 O ATOM 0 H GLY A 53 59.559 6.724 -1.149 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.425 8.049 0.674 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.083 6.621 1.631 1.00 0.19 H new ATOM 481 N ARG A 54 61.242 6.888 2.846 1.00 0.19 N ATOM 482 CA ARG A 54 62.513 6.942 3.568 1.00 0.20 C ATOM 483 C ARG A 54 63.388 5.705 3.318 1.00 0.20 C ATOM 484 O ARG A 54 64.583 5.731 3.612 1.00 0.21 O ATOM 485 CB ARG A 54 62.254 7.079 5.070 1.00 0.22 C ATOM 486 CG ARG A 54 63.541 7.495 5.788 1.00 0.24 C ATOM 487 CD ARG A 54 63.253 7.690 7.278 1.00 0.27 C ATOM 488 NE ARG A 54 62.977 6.396 7.909 1.00 0.25 N ATOM 489 CZ ARG A 54 62.218 6.255 9.007 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.661 7.278 9.608 1.00 0.62 N ATOM 491 NH2 ARG A 54 62.030 5.058 9.492 1.00 0.41 N ATOM 0 H ARG A 54 60.437 6.647 3.424 1.00 0.19 H new ATOM 0 HA ARG A 54 63.054 7.811 3.193 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.474 7.819 5.247 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.893 6.133 5.473 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.309 6.733 5.652 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.928 8.419 5.357 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.106 8.166 7.762 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.400 8.356 7.408 1.00 0.27 H new ATOM 0 HE ARG A 54 63.383 5.559 7.492 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.798 8.221 9.243 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.090 7.132 10.441 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.457 4.251 9.037 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.456 4.930 10.326 1.00 0.41 H new ATOM 505 N GLU A 55 62.809 4.620 2.798 1.00 0.21 N ATOM 506 CA GLU A 55 63.547 3.369 2.652 1.00 0.23 C ATOM 507 C GLU A 55 63.989 3.161 1.208 1.00 0.21 C ATOM 508 O GLU A 55 63.254 3.467 0.272 1.00 0.23 O ATOM 509 CB GLU A 55 62.659 2.198 3.078 1.00 0.25 C ATOM 510 CG GLU A 55 62.271 2.358 4.553 1.00 0.93 C ATOM 511 CD GLU A 55 61.450 1.166 5.057 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.034 0.344 4.254 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.243 1.094 6.257 1.00 2.44 O ATOM 0 H GLU A 55 61.842 4.584 2.475 1.00 0.21 H new ATOM 0 HA GLU A 55 64.433 3.419 3.285 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.764 2.163 2.458 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.186 1.256 2.930 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.172 2.460 5.157 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.696 3.275 4.680 1.00 0.93 H new ATOM 520 N ILE A 56 65.202 2.650 1.036 1.00 0.18 N ATOM 521 CA ILE A 56 65.702 2.287 -0.287 1.00 0.17 C ATOM 522 C ILE A 56 66.030 0.798 -0.305 1.00 0.15 C ATOM 523 O ILE A 56 66.701 0.299 0.597 1.00 0.13 O ATOM 524 CB ILE A 56 66.964 3.092 -0.623 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.665 4.591 -0.523 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.421 2.769 -2.049 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.971 5.386 -0.610 1.00 0.22 C ATOM 0 H ILE A 56 65.859 2.477 1.796 1.00 0.18 H new ATOM 0 HA ILE A 56 64.937 2.511 -1.030 1.00 0.17 H new ATOM 0 HB ILE A 56 67.750 2.826 0.084 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.991 4.891 -1.326 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.158 4.808 0.417 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.318 3.343 -2.283 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.641 1.704 -2.128 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.630 3.029 -2.752 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.754 6.452 -0.538 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.630 5.094 0.208 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.460 5.179 -1.562 1.00 0.22 H new ATOM 539 N ASN A 57 65.561 0.091 -1.328 1.00 0.16 N ATOM 540 CA ASN A 57 65.902 -1.320 -1.485 1.00 0.16 C ATOM 541 C ASN A 57 66.996 -1.441 -2.538 1.00 0.15 C ATOM 542 O ASN A 57 66.867 -0.898 -3.631 1.00 0.17 O ATOM 543 CB ASN A 57 64.673 -2.122 -1.914 1.00 0.19 C ATOM 544 CG ASN A 57 63.574 -1.995 -0.864 1.00 0.24 C ATOM 545 OD1 ASN A 57 62.415 -1.754 -1.203 1.00 1.23 O ATOM 546 ND2 ASN A 57 63.869 -2.145 0.398 1.00 0.96 N ATOM 0 H ASN A 57 64.950 0.466 -2.054 1.00 0.16 H new ATOM 0 HA ASN A 57 66.253 -1.719 -0.533 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.311 -1.761 -2.877 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.941 -3.170 -2.047 1.00 0.19 H new ATOM 0 HD21 ASN A 57 63.139 -2.063 1.106 1.00 0.96 H new ATOM 0 HD22 ASN A 57 64.830 -2.345 0.677 1.00 0.96 H new ATOM 553 N VAL A 58 68.070 -2.154 -2.217 1.00 0.14 N ATOM 554 CA VAL A 58 69.269 -2.124 -3.056 1.00 0.13 C ATOM 555 C VAL A 58 69.693 -3.533 -3.461 1.00 0.11 C ATOM 556 O VAL A 58 69.663 -4.461 -2.652 1.00 0.10 O ATOM 557 CB VAL A 58 70.421 -1.452 -2.296 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.631 -1.293 -3.225 1.00 0.15 C ATOM 559 CG2 VAL A 58 70.000 -0.068 -1.784 1.00 0.16 C ATOM 0 H VAL A 58 68.139 -2.753 -1.394 1.00 0.14 H new ATOM 0 HA VAL A 58 69.034 -1.557 -3.957 1.00 0.13 H new ATOM 0 HB VAL A 58 70.683 -2.081 -1.445 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.447 -0.816 -2.682 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.953 -2.274 -3.574 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.355 -0.676 -4.080 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.831 0.390 -1.248 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.720 0.563 -2.628 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.149 -0.172 -1.111 1.00 0.16 H new ATOM 569 N THR A 59 70.100 -3.672 -4.720 1.00 0.12 N ATOM 570 CA THR A 59 70.672 -4.922 -5.209 1.00 0.12 C ATOM 571 C THR A 59 72.087 -4.675 -5.727 1.00 0.14 C ATOM 572 O THR A 59 72.313 -3.776 -6.537 1.00 0.15 O ATOM 573 CB THR A 59 69.802 -5.485 -6.336 1.00 0.15 C ATOM 574 OG1 THR A 59 68.466 -5.628 -5.873 1.00 0.15 O ATOM 575 CG2 THR A 59 70.339 -6.849 -6.776 1.00 0.17 C ATOM 0 H THR A 59 70.044 -2.933 -5.421 1.00 0.12 H new ATOM 0 HA THR A 59 70.709 -5.641 -4.391 1.00 0.12 H new ATOM 0 HB THR A 59 69.825 -4.801 -7.185 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.907 -5.987 -6.593 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.715 -7.244 -7.578 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.363 -6.739 -7.133 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.322 -7.537 -5.931 1.00 0.17 H new ATOM 583 N LYS A 60 73.040 -5.466 -5.243 1.00 0.15 N ATOM 584 CA LYS A 60 74.419 -5.356 -5.705 1.00 0.20 C ATOM 585 C LYS A 60 74.636 -6.183 -6.966 1.00 0.24 C ATOM 586 O LYS A 60 73.891 -7.125 -7.237 1.00 0.24 O ATOM 587 CB LYS A 60 75.383 -5.857 -4.627 1.00 0.21 C ATOM 588 CG LYS A 60 75.319 -4.952 -3.396 1.00 0.87 C ATOM 589 CD LYS A 60 76.385 -5.404 -2.392 1.00 0.89 C ATOM 590 CE LYS A 60 76.281 -4.598 -1.092 1.00 1.70 C ATOM 591 NZ LYS A 60 75.464 -5.358 -0.104 1.00 1.91 N ATOM 0 H LYS A 60 72.884 -6.185 -4.536 1.00 0.15 H new ATOM 0 HA LYS A 60 74.612 -4.305 -5.920 1.00 0.20 H new ATOM 0 HB2 LYS A 60 75.128 -6.880 -4.349 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.400 -5.877 -5.020 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.487 -3.914 -3.682 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.329 -5.002 -2.943 1.00 0.87 H new ATOM 0 HD2 LYS A 60 76.263 -6.466 -2.178 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.377 -5.278 -2.826 1.00 0.89 H new ATOM 0 HE2 LYS A 60 77.275 -4.407 -0.689 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.825 -3.628 -1.288 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 74.630 -4.796 0.162 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 75.156 -6.257 -0.527 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 76.035 -5.552 0.743 1.00 1.91 H new ATOM 605 N LYS A 61 75.687 -5.860 -7.712 1.00 0.31 N ATOM 606 CA LYS A 61 76.038 -6.649 -8.892 1.00 0.36 C ATOM 607 C LYS A 61 76.202 -8.135 -8.548 1.00 0.33 C ATOM 608 O LYS A 61 75.941 -8.998 -9.385 1.00 0.35 O ATOM 609 CB LYS A 61 77.340 -6.129 -9.506 1.00 0.46 C ATOM 610 CG LYS A 61 77.159 -4.675 -9.947 1.00 1.13 C ATOM 611 CD LYS A 61 78.356 -4.239 -10.796 1.00 1.08 C ATOM 612 CE LYS A 61 79.625 -4.241 -9.942 1.00 2.17 C ATOM 613 NZ LYS A 61 80.774 -3.756 -10.758 1.00 2.43 N ATOM 0 H LYS A 61 76.304 -5.069 -7.526 1.00 0.31 H new ATOM 0 HA LYS A 61 75.223 -6.547 -9.608 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.150 -6.200 -8.780 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.622 -6.745 -10.360 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.238 -4.571 -10.520 1.00 1.13 H new ATOM 0 HG3 LYS A 61 77.066 -4.029 -9.074 1.00 1.13 H new ATOM 0 HD2 LYS A 61 78.476 -4.913 -11.644 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.182 -3.243 -11.202 1.00 1.08 H new ATOM 0 HE2 LYS A 61 79.490 -3.602 -9.069 1.00 2.17 H new ATOM 0 HE3 LYS A 61 79.826 -5.247 -9.573 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 81.637 -3.757 -10.178 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.907 -4.383 -11.577 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 80.581 -2.789 -11.089 1.00 2.43 H new ATOM 627 N ASP A 62 76.632 -8.430 -7.323 1.00 0.29 N ATOM 628 CA ASP A 62 76.880 -9.814 -6.914 1.00 0.30 C ATOM 629 C ASP A 62 75.605 -10.551 -6.482 1.00 0.28 C ATOM 630 O ASP A 62 75.690 -11.587 -5.825 1.00 0.30 O ATOM 631 CB ASP A 62 77.889 -9.830 -5.762 1.00 0.32 C ATOM 632 CG ASP A 62 78.388 -11.250 -5.505 1.00 0.40 C ATOM 633 OD1 ASP A 62 78.463 -12.017 -6.452 1.00 0.81 O ATOM 634 OD2 ASP A 62 78.687 -11.551 -4.362 1.00 1.11 O ATOM 0 H ASP A 62 76.816 -7.735 -6.599 1.00 0.29 H new ATOM 0 HA ASP A 62 77.274 -10.338 -7.785 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.731 -9.180 -6.000 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.425 -9.433 -4.859 1.00 0.32 H new ATOM 639 N SER A 63 74.430 -10.022 -6.831 1.00 0.26 N ATOM 640 CA SER A 63 73.150 -10.675 -6.530 1.00 0.28 C ATOM 641 C SER A 63 72.771 -10.623 -5.041 1.00 0.24 C ATOM 642 O SER A 63 71.681 -11.066 -4.676 1.00 0.26 O ATOM 643 CB SER A 63 73.148 -12.126 -7.034 1.00 0.36 C ATOM 644 OG SER A 63 73.646 -13.004 -6.029 1.00 1.09 O ATOM 0 H SER A 63 74.337 -9.135 -7.327 1.00 0.26 H new ATOM 0 HA SER A 63 72.388 -10.106 -7.062 1.00 0.28 H new ATOM 0 HB2 SER A 63 72.136 -12.419 -7.312 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.761 -12.206 -7.932 1.00 0.36 H new ATOM 0 HG SER A 63 74.416 -12.591 -5.586 1.00 1.09 H new ATOM 650 N ASN A 64 73.646 -10.095 -4.184 1.00 0.20 N ATOM 651 CA ASN A 64 73.321 -9.956 -2.767 1.00 0.18 C ATOM 652 C ASN A 64 72.323 -8.821 -2.573 1.00 0.15 C ATOM 653 O ASN A 64 72.479 -7.748 -3.157 1.00 0.14 O ATOM 654 CB ASN A 64 74.592 -9.663 -1.966 1.00 0.19 C ATOM 655 CG ASN A 64 75.583 -10.812 -2.120 1.00 0.24 C ATOM 656 OD1 ASN A 64 75.182 -11.972 -2.202 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.863 -10.556 -2.164 1.00 0.87 N ATOM 0 H ASN A 64 74.574 -9.761 -4.443 1.00 0.20 H new ATOM 0 HA ASN A 64 72.880 -10.888 -2.413 1.00 0.18 H new ATOM 0 HB2 ASN A 64 75.044 -8.734 -2.313 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.344 -9.524 -0.914 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.532 -11.319 -2.267 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.193 -9.593 -2.096 1.00 0.87 H new ATOM 664 N ARG A 65 71.294 -9.054 -1.761 1.00 0.15 N ATOM 665 CA ARG A 65 70.257 -8.045 -1.547 1.00 0.14 C ATOM 666 C ARG A 65 70.283 -7.507 -0.120 1.00 0.12 C ATOM 667 O ARG A 65 70.552 -8.234 0.840 1.00 0.14 O ATOM 668 CB ARG A 65 68.882 -8.652 -1.832 1.00 0.18 C ATOM 669 CG ARG A 65 68.797 -9.047 -3.308 1.00 0.21 C ATOM 670 CD ARG A 65 67.388 -9.553 -3.622 1.00 0.51 C ATOM 671 NE ARG A 65 67.342 -10.114 -4.976 1.00 1.47 N ATOM 672 CZ ARG A 65 67.753 -11.355 -5.279 1.00 2.00 C ATOM 673 NH1 ARG A 65 68.231 -12.174 -4.372 1.00 2.52 N ATOM 674 NH2 ARG A 65 67.672 -11.762 -6.516 1.00 2.51 N ATOM 0 H ARG A 65 71.156 -9.923 -1.245 1.00 0.15 H new ATOM 0 HA ARG A 65 70.452 -7.216 -2.228 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.720 -9.525 -1.200 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.098 -7.934 -1.591 1.00 0.18 H new ATOM 0 HG2 ARG A 65 69.036 -8.191 -3.939 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.531 -9.822 -3.531 1.00 0.21 H new ATOM 0 HD2 ARG A 65 67.096 -10.312 -2.896 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.672 -8.736 -3.535 1.00 0.51 H new ATOM 0 HE ARG A 65 66.978 -9.529 -5.728 1.00 1.47 H new ATOM 0 HH11 ARG A 65 68.300 -11.874 -3.400 1.00 2.52 H new ATOM 0 HH12 ARG A 65 68.534 -13.111 -4.639 1.00 2.52 H new ATOM 0 HH21 ARG A 65 67.301 -11.140 -7.234 1.00 2.51 H new ATOM 0 HH22 ARG A 65 67.980 -12.702 -6.765 1.00 2.51 H new ATOM 688 N TYR A 66 69.978 -6.220 0.014 1.00 0.10 N ATOM 689 CA TYR A 66 69.922 -5.596 1.329 1.00 0.10 C ATOM 690 C TYR A 66 68.983 -4.393 1.331 1.00 0.09 C ATOM 691 O TYR A 66 68.584 -3.897 0.278 1.00 0.10 O ATOM 692 CB TYR A 66 71.328 -5.179 1.772 1.00 0.10 C ATOM 693 CG TYR A 66 71.914 -4.010 1.013 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.673 -2.700 1.446 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.724 -4.238 -0.105 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.242 -1.620 0.762 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.289 -3.158 -0.793 1.00 0.15 C ATOM 698 CZ TYR A 66 73.050 -1.849 -0.358 1.00 0.15 C ATOM 699 OH TYR A 66 73.615 -0.786 -1.032 1.00 0.19 O ATOM 0 H TYR A 66 69.768 -5.595 -0.764 1.00 0.10 H new ATOM 0 HA TYR A 66 69.528 -6.326 2.036 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.299 -4.927 2.832 1.00 0.10 H new ATOM 0 HB3 TYR A 66 71.995 -6.034 1.665 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.047 -2.523 2.309 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.913 -5.248 -0.437 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.058 -0.610 1.098 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.909 -3.334 -1.659 1.00 0.15 H new ATOM 0 HH TYR A 66 74.592 -0.849 -0.982 1.00 0.19 H new ATOM 709 N THR A 67 68.638 -3.931 2.528 1.00 0.09 N ATOM 710 CA THR A 67 67.765 -2.771 2.682 1.00 0.10 C ATOM 711 C THR A 67 68.450 -1.717 3.545 1.00 0.09 C ATOM 712 O THR A 67 69.048 -2.035 4.575 1.00 0.10 O ATOM 713 CB THR A 67 66.447 -3.192 3.335 1.00 0.12 C ATOM 714 OG1 THR A 67 65.865 -4.248 2.583 1.00 0.14 O ATOM 715 CG2 THR A 67 65.488 -2.001 3.373 1.00 0.14 C ATOM 0 H THR A 67 68.950 -4.342 3.408 1.00 0.09 H new ATOM 0 HA THR A 67 67.559 -2.351 1.697 1.00 0.10 H new ATOM 0 HB THR A 67 66.638 -3.532 4.353 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.021 -4.521 3.001 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.550 -2.304 3.839 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.935 -1.192 3.951 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.294 -1.657 2.357 1.00 0.14 H new ATOM 723 N THR A 68 68.365 -0.459 3.126 1.00 0.09 N ATOM 724 CA THR A 68 69.003 0.630 3.865 1.00 0.09 C ATOM 725 C THR A 68 68.005 1.740 4.180 1.00 0.11 C ATOM 726 O THR A 68 67.123 2.041 3.378 1.00 0.14 O ATOM 727 CB THR A 68 70.171 1.193 3.047 1.00 0.10 C ATOM 728 OG1 THR A 68 70.803 2.231 3.782 1.00 0.11 O ATOM 729 CG2 THR A 68 69.663 1.742 1.711 1.00 0.12 C ATOM 0 H THR A 68 67.865 -0.167 2.286 1.00 0.09 H new ATOM 0 HA THR A 68 69.376 0.233 4.809 1.00 0.09 H new ATOM 0 HB THR A 68 70.887 0.395 2.850 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.059 1.896 4.667 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.501 2.139 1.139 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.185 0.941 1.147 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.940 2.537 1.895 1.00 0.12 H new ATOM 737 N TYR A 69 68.157 2.348 5.352 1.00 0.09 N ATOM 738 CA TYR A 69 67.296 3.459 5.748 1.00 0.10 C ATOM 739 C TYR A 69 68.045 4.780 5.598 1.00 0.10 C ATOM 740 O TYR A 69 69.246 4.845 5.859 1.00 0.09 O ATOM 741 CB TYR A 69 66.857 3.285 7.203 1.00 0.12 C ATOM 742 CG TYR A 69 66.124 1.991 7.461 1.00 0.16 C ATOM 743 CD1 TYR A 69 64.731 1.934 7.329 1.00 0.16 C ATOM 744 CD2 TYR A 69 66.838 0.845 7.834 1.00 0.26 C ATOM 745 CE1 TYR A 69 64.053 0.733 7.569 1.00 0.20 C ATOM 746 CE2 TYR A 69 66.160 -0.356 8.075 1.00 0.30 C ATOM 747 CZ TYR A 69 64.767 -0.411 7.942 1.00 0.24 C ATOM 748 OH TYR A 69 64.098 -1.595 8.180 1.00 0.29 O ATOM 0 H TYR A 69 68.864 2.093 6.042 1.00 0.09 H new ATOM 0 HA TYR A 69 66.417 3.469 5.104 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.735 3.330 7.847 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.214 4.119 7.482 1.00 0.12 H new ATOM 0 HD1 TYR A 69 64.179 2.817 7.042 1.00 0.16 H new ATOM 0 HD2 TYR A 69 67.912 0.888 7.936 1.00 0.26 H new ATOM 0 HE1 TYR A 69 62.979 0.689 7.466 1.00 0.20 H new ATOM 0 HE2 TYR A 69 66.711 -1.239 8.363 1.00 0.30 H new ATOM 0 HH TYR A 69 64.742 -2.291 8.428 1.00 0.29 H new ATOM 758 N ILE A 70 67.342 5.825 5.167 1.00 0.12 N ATOM 759 CA ILE A 70 67.971 7.135 5.015 1.00 0.13 C ATOM 760 C ILE A 70 67.654 8.017 6.230 1.00 0.13 C ATOM 761 O ILE A 70 66.530 8.514 6.326 1.00 0.16 O ATOM 762 CB ILE A 70 67.443 7.859 3.766 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.464 6.950 2.530 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.334 9.072 3.488 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.709 7.627 1.380 1.00 0.34 C ATOM 0 H ILE A 70 66.353 5.793 4.920 1.00 0.12 H new ATOM 0 HA ILE A 70 69.045 6.972 4.924 1.00 0.13 H new ATOM 0 HB ILE A 70 66.412 8.156 3.958 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.493 6.747 2.233 1.00 0.18 H new ATOM 0 HG13 ILE A 70 67.005 5.990 2.765 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.971 9.595 2.604 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.309 9.746 4.344 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.358 8.740 3.318 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.725 6.980 0.503 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.676 7.807 1.679 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.188 8.576 1.139 1.00 0.34 H new ATOM 777 N PRO A 71 68.576 8.234 7.150 1.00 0.13 N ATOM 778 CA PRO A 71 68.297 9.103 8.338 1.00 0.14 C ATOM 779 C PRO A 71 67.638 10.431 7.964 1.00 0.14 C ATOM 780 O PRO A 71 66.716 10.884 8.641 1.00 0.14 O ATOM 781 CB PRO A 71 69.678 9.347 8.949 1.00 0.16 C ATOM 782 CG PRO A 71 70.500 8.166 8.557 1.00 0.18 C ATOM 783 CD PRO A 71 69.928 7.645 7.238 1.00 0.16 C ATOM 0 HA PRO A 71 67.594 8.624 9.020 1.00 0.14 H new ATOM 0 HB2 PRO A 71 70.116 10.272 8.574 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.617 9.440 10.033 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.547 8.446 8.440 1.00 0.18 H new ATOM 0 HG3 PRO A 71 70.460 7.395 9.327 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.546 7.947 6.393 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.886 6.556 7.229 1.00 0.16 H new ATOM 791 N VAL A 72 68.112 11.051 6.888 1.00 0.16 N ATOM 792 CA VAL A 72 67.527 12.301 6.411 1.00 0.19 C ATOM 793 C VAL A 72 67.431 12.276 4.888 1.00 0.21 C ATOM 794 O VAL A 72 68.346 11.806 4.212 1.00 0.30 O ATOM 795 CB VAL A 72 68.375 13.497 6.865 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.698 14.802 6.441 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.516 13.481 8.390 1.00 1.40 C ATOM 0 H VAL A 72 68.896 10.711 6.331 1.00 0.16 H new ATOM 0 HA VAL A 72 66.527 12.406 6.833 1.00 0.19 H new ATOM 0 HB VAL A 72 69.360 13.428 6.404 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.304 15.648 6.765 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.596 14.823 5.356 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.711 14.865 6.899 1.00 1.34 H new ATOM 0 HG21 VAL A 72 69.119 14.332 8.709 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.529 13.544 8.847 1.00 1.40 H new ATOM 0 HG23 VAL A 72 69.001 12.556 8.701 1.00 1.40 H new ATOM 807 N GLN A 73 66.331 12.796 4.350 1.00 0.34 N ATOM 808 CA GLN A 73 66.123 12.779 2.904 1.00 0.41 C ATOM 809 C GLN A 73 67.276 13.478 2.190 1.00 0.28 C ATOM 810 O GLN A 73 67.639 14.604 2.530 1.00 0.37 O ATOM 811 CB GLN A 73 64.805 13.478 2.563 1.00 0.66 C ATOM 812 CG GLN A 73 64.504 13.312 1.071 1.00 1.37 C ATOM 813 CD GLN A 73 64.036 11.888 0.790 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.985 11.471 1.278 1.00 1.56 O ATOM 815 NE2 GLN A 73 64.757 11.113 0.027 1.00 2.32 N ATOM 0 H GLN A 73 65.578 13.229 4.885 1.00 0.34 H new ATOM 0 HA GLN A 73 66.082 11.742 2.570 1.00 0.41 H new ATOM 0 HB2 GLN A 73 63.994 13.056 3.157 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.868 14.536 2.816 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.737 14.023 0.765 1.00 1.37 H new ATOM 0 HG3 GLN A 73 65.396 13.533 0.485 1.00 1.37 H new ATOM 0 HE21 GLN A 73 65.627 11.461 -0.376 1.00 2.32 H new ATOM 0 HE22 GLN A 73 64.450 10.160 -0.166 1.00 2.32 H new ATOM 824 N ASP A 74 67.847 12.800 1.198 1.00 0.27 N ATOM 825 CA ASP A 74 68.987 13.337 0.459 1.00 0.39 C ATOM 826 C ASP A 74 68.639 13.502 -1.024 1.00 0.34 C ATOM 827 O ASP A 74 68.824 12.564 -1.803 1.00 0.32 O ATOM 828 CB ASP A 74 70.176 12.381 0.615 1.00 0.60 C ATOM 829 CG ASP A 74 71.491 13.152 0.548 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.766 13.728 -0.491 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.203 13.151 1.539 1.00 1.61 O ATOM 0 H ASP A 74 67.540 11.878 0.887 1.00 0.27 H new ATOM 0 HA ASP A 74 69.245 14.318 0.859 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.104 11.854 1.566 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.149 11.626 -0.171 1.00 0.60 H new ATOM 836 N PRO A 75 68.124 14.641 -1.440 1.00 0.36 N ATOM 837 CA PRO A 75 67.797 14.870 -2.885 1.00 0.36 C ATOM 838 C PRO A 75 69.017 14.710 -3.791 1.00 0.29 C ATOM 839 O PRO A 75 68.892 14.328 -4.954 1.00 0.30 O ATOM 840 CB PRO A 75 67.282 16.312 -2.928 1.00 0.47 C ATOM 841 CG PRO A 75 66.814 16.591 -1.542 1.00 0.53 C ATOM 842 CD PRO A 75 67.777 15.830 -0.636 1.00 0.45 C ATOM 0 HA PRO A 75 67.073 14.142 -3.250 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.069 17.004 -3.226 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.471 16.421 -3.649 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.832 17.660 -1.327 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.787 16.254 -1.397 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.658 16.424 -0.394 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.309 15.555 0.309 1.00 0.45 H new ATOM 850 N LYS A 76 70.197 15.004 -3.249 1.00 0.26 N ATOM 851 CA LYS A 76 71.437 14.882 -4.015 1.00 0.26 C ATOM 852 C LYS A 76 71.693 13.438 -4.454 1.00 0.22 C ATOM 853 O LYS A 76 72.299 13.200 -5.500 1.00 0.22 O ATOM 854 CB LYS A 76 72.617 15.393 -3.183 1.00 0.28 C ATOM 855 CG LYS A 76 73.895 15.414 -4.027 1.00 0.36 C ATOM 856 CD LYS A 76 73.848 16.587 -5.011 1.00 0.82 C ATOM 857 CE LYS A 76 75.165 16.654 -5.788 1.00 0.97 C ATOM 858 NZ LYS A 76 75.174 15.600 -6.841 1.00 1.84 N ATOM 0 H LYS A 76 70.321 15.326 -2.289 1.00 0.26 H new ATOM 0 HA LYS A 76 71.333 15.489 -4.915 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.402 16.395 -2.812 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.759 14.754 -2.311 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.768 15.505 -3.380 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.998 14.475 -4.571 1.00 0.36 H new ATOM 0 HD2 LYS A 76 73.013 16.464 -5.700 1.00 0.82 H new ATOM 0 HD3 LYS A 76 73.683 17.521 -4.473 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.282 17.638 -6.242 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.007 16.513 -5.110 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 76.076 15.634 -7.358 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 75.064 14.666 -6.398 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 74.389 15.764 -7.503 1.00 1.84 H new ATOM 872 N LEU A 77 71.228 12.471 -3.666 1.00 0.20 N ATOM 873 CA LEU A 77 71.501 11.067 -3.952 1.00 0.20 C ATOM 874 C LEU A 77 71.035 10.696 -5.358 1.00 0.19 C ATOM 875 O LEU A 77 71.702 9.931 -6.054 1.00 0.19 O ATOM 876 CB LEU A 77 70.792 10.182 -2.925 1.00 0.23 C ATOM 877 CG LEU A 77 71.197 8.720 -3.132 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.651 8.527 -2.699 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.291 7.819 -2.289 1.00 0.27 C ATOM 0 H LEU A 77 70.665 12.633 -2.831 1.00 0.20 H new ATOM 0 HA LEU A 77 72.578 10.908 -3.892 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.051 10.501 -1.916 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.712 10.287 -3.025 1.00 0.23 H new ATOM 0 HG LEU A 77 71.094 8.459 -4.185 1.00 0.25 H new ATOM 0 HD11 LEU A 77 72.939 7.486 -2.846 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.297 9.171 -3.296 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.754 8.786 -1.645 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.577 6.777 -2.434 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.396 8.081 -1.236 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.254 7.957 -2.596 1.00 0.27 H new ATOM 891 N LEU A 78 69.908 11.258 -5.782 1.00 0.20 N ATOM 892 CA LEU A 78 69.361 10.936 -7.096 1.00 0.24 C ATOM 893 C LEU A 78 70.370 11.281 -8.185 1.00 0.21 C ATOM 894 O LEU A 78 70.687 10.458 -9.046 1.00 0.22 O ATOM 895 CB LEU A 78 68.068 11.722 -7.332 1.00 0.31 C ATOM 896 CG LEU A 78 67.050 11.394 -6.236 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.805 12.263 -6.423 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.649 9.919 -6.329 1.00 0.47 C ATOM 0 H LEU A 78 69.361 11.930 -5.244 1.00 0.20 H new ATOM 0 HA LEU A 78 69.147 9.868 -7.131 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.278 12.792 -7.337 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.655 11.474 -8.310 1.00 0.31 H new ATOM 0 HG LEU A 78 67.496 11.590 -5.261 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.079 12.031 -5.644 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.083 13.315 -6.359 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.365 12.063 -7.400 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.925 9.689 -5.548 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.205 9.724 -7.305 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.532 9.293 -6.201 1.00 0.47 H new ATOM 910 N ASP A 79 70.916 12.488 -8.109 1.00 0.20 N ATOM 911 CA ASP A 79 71.863 12.946 -9.119 1.00 0.23 C ATOM 912 C ASP A 79 73.092 12.045 -9.157 1.00 0.22 C ATOM 913 O ASP A 79 73.595 11.712 -10.229 1.00 0.25 O ATOM 914 CB ASP A 79 72.290 14.387 -8.824 1.00 0.24 C ATOM 915 CG ASP A 79 71.096 15.333 -8.931 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.203 15.055 -9.717 1.00 1.83 O ATOM 917 OD2 ASP A 79 71.091 16.326 -8.223 1.00 0.84 O ATOM 0 H ASP A 79 70.723 13.161 -7.368 1.00 0.20 H new ATOM 0 HA ASP A 79 71.371 12.906 -10.091 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.720 14.447 -7.824 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.067 14.693 -9.525 1.00 0.24 H new ATOM 922 N ASN A 80 73.559 11.633 -7.983 1.00 0.20 N ATOM 923 CA ASN A 80 74.749 10.792 -7.906 1.00 0.22 C ATOM 924 C ASN A 80 74.536 9.478 -8.656 1.00 0.23 C ATOM 925 O ASN A 80 75.350 9.091 -9.497 1.00 0.26 O ATOM 926 CB ASN A 80 75.064 10.495 -6.439 1.00 0.22 C ATOM 927 CG ASN A 80 76.442 9.856 -6.316 1.00 0.27 C ATOM 928 OD1 ASN A 80 76.551 8.662 -6.038 1.00 0.64 O ATOM 929 ND2 ASN A 80 77.508 10.586 -6.507 1.00 0.66 N ATOM 0 H ASN A 80 73.139 11.864 -7.083 1.00 0.20 H new ATOM 0 HA ASN A 80 75.581 11.323 -8.368 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.029 11.417 -5.858 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.308 9.828 -6.025 1.00 0.22 H new ATOM 0 HD21 ASN A 80 78.434 10.167 -6.426 1.00 0.66 H new ATOM 0 HD22 ASN A 80 77.414 11.575 -6.737 1.00 0.66 H new ATOM 936 N LEU A 81 73.419 8.811 -8.380 1.00 0.20 N ATOM 937 CA LEU A 81 73.129 7.535 -9.026 1.00 0.21 C ATOM 938 C LEU A 81 73.090 7.681 -10.542 1.00 0.24 C ATOM 939 O LEU A 81 73.510 6.775 -11.259 1.00 0.27 O ATOM 940 CB LEU A 81 71.789 6.986 -8.531 1.00 0.20 C ATOM 941 CG LEU A 81 71.834 6.788 -7.014 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.452 6.357 -6.517 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.852 5.698 -6.666 1.00 0.24 C ATOM 0 H LEU A 81 72.707 9.128 -7.721 1.00 0.20 H new ATOM 0 HA LEU A 81 73.927 6.840 -8.766 1.00 0.21 H new ATOM 0 HB2 LEU A 81 70.985 7.674 -8.793 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.570 6.039 -9.024 1.00 0.20 H new ATOM 0 HG LEU A 81 72.124 7.725 -6.538 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.482 6.215 -5.437 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.721 7.127 -6.762 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.168 5.421 -6.998 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.882 5.559 -5.585 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.561 4.763 -7.144 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.839 5.995 -7.021 1.00 0.24 H new ATOM 955 N LEU A 82 72.580 8.812 -11.028 1.00 0.25 N ATOM 956 CA LEU A 82 72.516 9.031 -12.470 1.00 0.29 C ATOM 957 C LEU A 82 73.914 9.151 -13.070 1.00 0.32 C ATOM 958 O LEU A 82 74.194 8.554 -14.109 1.00 0.36 O ATOM 959 CB LEU A 82 71.699 10.285 -12.791 1.00 0.30 C ATOM 960 CG LEU A 82 70.264 10.117 -12.284 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.500 11.428 -12.481 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.566 9.007 -13.073 1.00 0.32 C ATOM 0 H LEU A 82 72.213 9.575 -10.459 1.00 0.25 H new ATOM 0 HA LEU A 82 72.023 8.166 -12.915 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.158 11.157 -12.326 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.695 10.462 -13.867 1.00 0.30 H new ATOM 0 HG LEU A 82 70.284 9.855 -11.226 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.478 11.311 -12.121 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.993 12.224 -11.922 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.484 11.684 -13.540 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.545 8.890 -12.710 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.547 9.269 -14.131 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.108 8.071 -12.941 1.00 0.32 H new ATOM 974 N THR A 83 74.805 9.878 -12.400 1.00 0.32 N ATOM 975 CA THR A 83 76.169 10.039 -12.900 1.00 0.36 C ATOM 976 C THR A 83 76.891 8.695 -13.023 1.00 0.37 C ATOM 977 O THR A 83 77.716 8.508 -13.918 1.00 0.41 O ATOM 978 CB THR A 83 76.957 10.957 -11.962 1.00 0.36 C ATOM 979 OG1 THR A 83 76.236 12.167 -11.774 1.00 0.40 O ATOM 980 CG2 THR A 83 78.324 11.268 -12.572 1.00 0.32 C ATOM 0 H THR A 83 74.612 10.359 -11.522 1.00 0.32 H new ATOM 0 HA THR A 83 76.108 10.481 -13.895 1.00 0.36 H new ATOM 0 HB THR A 83 77.097 10.460 -11.002 1.00 0.36 H new ATOM 0 HG1 THR A 83 75.495 12.013 -11.152 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.882 11.922 -11.901 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.877 10.340 -12.717 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.189 11.764 -13.533 1.00 0.32 H new ATOM 988 N LYS A 84 76.580 7.762 -12.128 1.00 0.34 N ATOM 989 CA LYS A 84 77.176 6.425 -12.181 1.00 0.36 C ATOM 990 C LYS A 84 76.470 5.470 -13.154 1.00 0.36 C ATOM 991 O LYS A 84 76.890 4.321 -13.288 1.00 0.37 O ATOM 992 CB LYS A 84 77.238 5.809 -10.782 1.00 0.35 C ATOM 993 CG LYS A 84 78.223 6.612 -9.929 1.00 0.38 C ATOM 994 CD LYS A 84 78.395 5.940 -8.564 1.00 1.08 C ATOM 995 CE LYS A 84 79.316 6.796 -7.693 1.00 1.07 C ATOM 996 NZ LYS A 84 78.703 8.139 -7.488 1.00 2.15 N ATOM 0 H LYS A 84 75.923 7.903 -11.361 1.00 0.34 H new ATOM 0 HA LYS A 84 78.186 6.562 -12.568 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.249 5.816 -10.323 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.554 4.768 -10.843 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.186 6.679 -10.435 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.859 7.631 -9.799 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.426 5.820 -8.080 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.816 4.942 -8.687 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.480 6.309 -6.732 1.00 1.07 H new ATOM 0 HE3 LYS A 84 80.291 6.899 -8.169 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 79.314 8.708 -6.868 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 78.599 8.617 -8.406 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 77.767 8.030 -7.047 1.00 2.15 H new ATOM 1010 N ASN A 85 75.399 5.918 -13.808 1.00 0.35 N ATOM 1011 CA ASN A 85 74.630 5.061 -14.704 1.00 0.36 C ATOM 1012 C ASN A 85 74.052 3.869 -13.943 1.00 0.33 C ATOM 1013 O ASN A 85 74.060 2.737 -14.428 1.00 0.35 O ATOM 1014 CB ASN A 85 75.506 4.579 -15.866 1.00 0.42 C ATOM 1015 CG ASN A 85 76.067 5.775 -16.629 1.00 0.43 C ATOM 1016 OD1 ASN A 85 75.475 6.854 -16.618 1.00 0.85 O ATOM 1017 ND2 ASN A 85 77.181 5.646 -17.296 1.00 0.94 N ATOM 0 H ASN A 85 75.045 6.872 -13.733 1.00 0.35 H new ATOM 0 HA ASN A 85 73.803 5.643 -15.111 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.322 3.964 -15.486 1.00 0.42 H new ATOM 0 HB3 ASN A 85 74.920 3.951 -16.538 1.00 0.42 H new ATOM 0 HD21 ASN A 85 77.563 6.440 -17.810 1.00 0.94 H new ATOM 0 HD22 ASN A 85 77.670 4.751 -17.304 1.00 0.94 H new ATOM 1024 N VAL A 86 73.540 4.139 -12.746 1.00 0.30 N ATOM 1025 CA VAL A 86 72.904 3.101 -11.941 1.00 0.26 C ATOM 1026 C VAL A 86 71.394 3.141 -12.157 1.00 0.23 C ATOM 1027 O VAL A 86 70.808 4.221 -12.255 1.00 0.26 O ATOM 1028 CB VAL A 86 73.221 3.315 -10.456 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.625 2.173 -9.628 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.739 3.339 -10.247 1.00 0.30 C ATOM 0 H VAL A 86 73.553 5.063 -12.314 1.00 0.30 H new ATOM 0 HA VAL A 86 73.289 2.128 -12.246 1.00 0.26 H new ATOM 0 HB VAL A 86 72.790 4.264 -10.138 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.853 2.330 -8.574 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.544 2.150 -9.766 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.053 1.225 -9.954 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.958 3.491 -9.190 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.166 2.391 -10.573 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.174 4.152 -10.829 1.00 0.30 H new ATOM 1040 N LYS A 87 70.769 1.970 -12.231 1.00 0.21 N ATOM 1041 CA LYS A 87 69.334 1.908 -12.488 1.00 0.23 C ATOM 1042 C LYS A 87 68.570 2.493 -11.305 1.00 0.21 C ATOM 1043 O LYS A 87 68.838 2.148 -10.156 1.00 0.23 O ATOM 1044 CB LYS A 87 68.901 0.459 -12.723 1.00 0.24 C ATOM 1045 CG LYS A 87 67.436 0.425 -13.163 1.00 0.30 C ATOM 1046 CD LYS A 87 66.983 -1.027 -13.320 1.00 0.86 C ATOM 1047 CE LYS A 87 65.574 -1.062 -13.915 1.00 1.03 C ATOM 1048 NZ LYS A 87 64.573 -0.862 -12.830 1.00 1.92 N ATOM 0 H LYS A 87 71.225 1.064 -12.119 1.00 0.21 H new ATOM 0 HA LYS A 87 69.111 2.491 -13.382 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.531 -0.000 -13.485 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.030 -0.122 -11.810 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.813 0.934 -12.428 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.316 0.958 -14.106 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.675 -1.567 -13.966 1.00 0.86 H new ATOM 0 HD3 LYS A 87 66.993 -1.529 -12.352 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.467 -0.284 -14.671 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.401 -2.016 -14.413 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.011 -1.729 -12.712 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.065 -0.644 -11.940 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 63.943 -0.073 -13.080 1.00 1.92 H new ATOM 1062 N VAL A 88 67.592 3.350 -11.589 1.00 0.22 N ATOM 1063 CA VAL A 88 66.841 4.020 -10.527 1.00 0.20 C ATOM 1064 C VAL A 88 65.342 3.852 -10.752 1.00 0.21 C ATOM 1065 O VAL A 88 64.839 4.059 -11.857 1.00 0.25 O ATOM 1066 CB VAL A 88 67.197 5.512 -10.484 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.488 6.182 -9.304 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.710 5.681 -10.313 1.00 0.26 C ATOM 0 H VAL A 88 67.302 3.596 -12.535 1.00 0.22 H new ATOM 0 HA VAL A 88 67.109 3.564 -9.574 1.00 0.20 H new ATOM 0 HB VAL A 88 66.877 5.976 -11.417 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.745 7.241 -9.279 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.409 6.073 -9.418 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.804 5.710 -8.374 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.956 6.742 -10.283 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.026 5.209 -9.383 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.226 5.212 -11.151 1.00 0.26 H new ATOM 1078 N VAL A 89 64.635 3.475 -9.690 1.00 0.19 N ATOM 1079 CA VAL A 89 63.183 3.307 -9.756 1.00 0.22 C ATOM 1080 C VAL A 89 62.511 4.208 -8.728 1.00 0.22 C ATOM 1081 O VAL A 89 62.913 4.231 -7.567 1.00 0.19 O ATOM 1082 CB VAL A 89 62.790 1.853 -9.464 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.289 1.673 -9.705 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.565 0.893 -10.373 1.00 0.30 C ATOM 0 H VAL A 89 65.041 3.280 -8.775 1.00 0.19 H new ATOM 0 HA VAL A 89 62.857 3.574 -10.761 1.00 0.22 H new ATOM 0 HB VAL A 89 63.031 1.628 -8.425 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.009 0.640 -9.498 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.732 2.339 -9.046 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.056 1.911 -10.743 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.273 -0.133 -10.151 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.339 1.117 -11.416 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.635 1.011 -10.200 1.00 0.30 H new ATOM 1094 N GLY A 90 61.479 4.936 -9.144 1.00 0.27 N ATOM 1095 CA GLY A 90 60.748 5.803 -8.222 1.00 0.30 C ATOM 1096 C GLY A 90 59.369 5.228 -7.914 1.00 0.50 C ATOM 1097 O GLY A 90 58.612 4.890 -8.824 1.00 0.73 O ATOM 0 H GLY A 90 61.132 4.945 -10.103 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.314 5.917 -7.297 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.643 6.797 -8.657 1.00 0.30 H new