USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 520 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 6 TYR OH : rot 30:sc= -0.154 USER MOD Set 1.2: A 52 LYS NZ :NH3+ -177:sc= -0.258 (180deg=-0.292) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.771 X(o=-0.77,f=-0.98) USER MOD Single : A 11 GLN : amide:sc= -0.0122 K(o=-0.012,f=-0.54) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.434) USER MOD Single : A 26 THR OG1 : rot -169:sc= 0.268 USER MOD Single : A 27 THR OG1 : rot -121:sc= 0.277 USER MOD Single : A 29 HIS : no HD1:sc= -0.0848 X(o=-0.085,f=-0.2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -125:sc= 0 (180deg=-1.16) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.46 USER MOD Single : A 39 LYS NZ :NH3+ -132:sc= -0.275 (180deg=-1.11) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -135:sc= -0.473 (180deg=-2.42!) USER MOD Single : A 54 LYS NZ :NH3+ -123:sc= 1.14 (180deg=-0.11) USER MOD Single : A 56 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.55) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= -0.55 (180deg=-1.31) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 146:sc= -0.369 (180deg=-0.658) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 -0.311 0.888 0.942 1.00 44.44 N ATOM 2 CA TYR A 6 0.381 1.095 -0.325 1.00 63.11 C ATOM 3 C TYR A 6 0.334 -0.166 -1.183 1.00 42.44 C ATOM 4 O TYR A 6 -0.207 -1.191 -0.770 1.00 2.43 O ATOM 5 CB TYR A 6 1.835 1.502 -0.076 1.00 74.31 C ATOM 6 CG TYR A 6 1.988 2.599 0.953 1.00 43.24 C ATOM 7 CD1 TYR A 6 1.397 3.842 0.764 1.00 11.42 C ATOM 8 CD2 TYR A 6 2.726 2.394 2.112 1.00 34.40 C ATOM 9 CE1 TYR A 6 1.535 4.848 1.701 1.00 41.51 C ATOM 10 CE2 TYR A 6 2.868 3.393 3.055 1.00 51.23 C ATOM 11 CZ TYR A 6 2.271 4.619 2.845 1.00 61.24 C ATOM 12 OH TYR A 6 2.412 5.618 3.781 1.00 72.34 O ATOM 0 HA TYR A 6 -0.127 1.897 -0.861 1.00 63.11 H new ATOM 0 HB2 TYR A 6 2.398 0.627 0.251 1.00 74.31 H new ATOM 0 HB3 TYR A 6 2.277 1.832 -1.016 1.00 74.31 H new ATOM 0 HD1 TYR A 6 0.820 4.025 -0.130 1.00 11.42 H new ATOM 0 HD2 TYR A 6 3.197 1.436 2.279 1.00 34.40 H new ATOM 0 HE1 TYR A 6 1.069 5.809 1.539 1.00 41.51 H new ATOM 0 HE2 TYR A 6 3.443 3.216 3.952 1.00 51.23 H new ATOM 0 HH TYR A 6 1.620 6.195 3.766 1.00 72.34 H new ATOM 22 N GLN A 7 0.906 -0.080 -2.380 1.00 73.23 N ATOM 23 CA GLN A 7 0.929 -1.213 -3.298 1.00 24.55 C ATOM 24 C GLN A 7 1.314 -2.496 -2.568 1.00 34.41 C ATOM 25 O GLN A 7 1.529 -2.492 -1.356 1.00 33.22 O ATOM 26 CB GLN A 7 1.910 -0.950 -4.442 1.00 31.23 C ATOM 27 CG GLN A 7 3.280 -0.486 -3.974 1.00 53.42 C ATOM 28 CD GLN A 7 4.232 -0.227 -5.125 1.00 3.12 C ATOM 29 OE1 GLN A 7 4.376 0.907 -5.584 1.00 61.50 O ATOM 30 NE2 GLN A 7 4.890 -1.279 -5.597 1.00 72.44 N ATOM 0 H GLN A 7 1.359 0.761 -2.736 1.00 73.23 H new ATOM 0 HA GLN A 7 -0.073 -1.336 -3.709 1.00 24.55 H new ATOM 0 HB2 GLN A 7 2.025 -1.862 -5.028 1.00 31.23 H new ATOM 0 HB3 GLN A 7 1.487 -0.196 -5.106 1.00 31.23 H new ATOM 0 HG2 GLN A 7 3.170 0.425 -3.386 1.00 53.42 H new ATOM 0 HG3 GLN A 7 3.709 -1.240 -3.315 1.00 53.42 H new ATOM 0 HE21 GLN A 7 4.740 -2.201 -5.186 1.00 72.44 H new ATOM 0 HE22 GLN A 7 5.546 -1.166 -6.370 1.00 72.44 H new ATOM 39 N ASP A 8 1.397 -3.593 -3.314 1.00 4.44 N ATOM 40 CA ASP A 8 1.756 -4.883 -2.738 1.00 25.42 C ATOM 41 C ASP A 8 2.715 -4.707 -1.565 1.00 24.35 C ATOM 42 O ASP A 8 2.614 -5.408 -0.558 1.00 13.32 O ATOM 43 CB ASP A 8 2.391 -5.781 -3.801 1.00 22.30 C ATOM 44 CG ASP A 8 1.421 -6.142 -4.908 1.00 72.15 C ATOM 45 OD1 ASP A 8 0.204 -6.207 -4.634 1.00 50.40 O ATOM 46 OD2 ASP A 8 1.878 -6.359 -6.050 1.00 20.21 O ATOM 0 H ASP A 8 1.220 -3.614 -4.318 1.00 4.44 H new ATOM 0 HA ASP A 8 0.845 -5.355 -2.371 1.00 25.42 H new ATOM 0 HB2 ASP A 8 3.256 -5.275 -4.230 1.00 22.30 H new ATOM 0 HB3 ASP A 8 2.757 -6.694 -3.330 1.00 22.30 H new ATOM 51 N GLN A 9 3.646 -3.768 -1.703 1.00 72.31 N ATOM 52 CA GLN A 9 4.624 -3.502 -0.655 1.00 32.11 C ATOM 53 C GLN A 9 3.961 -3.493 0.719 1.00 52.45 C ATOM 54 O GLN A 9 4.440 -4.134 1.653 1.00 12.32 O ATOM 55 CB GLN A 9 5.321 -2.164 -0.907 1.00 24.32 C ATOM 56 CG GLN A 9 6.718 -2.085 -0.313 1.00 25.31 C ATOM 57 CD GLN A 9 6.714 -2.157 1.201 1.00 32.04 C ATOM 58 OE1 GLN A 9 7.153 -3.146 1.789 1.00 42.01 O ATOM 59 NE2 GLN A 9 6.216 -1.106 1.843 1.00 73.35 N ATOM 0 H GLN A 9 3.743 -3.179 -2.530 1.00 72.31 H new ATOM 0 HA GLN A 9 5.366 -4.300 -0.674 1.00 32.11 H new ATOM 0 HB2 GLN A 9 5.382 -1.992 -1.982 1.00 24.32 H new ATOM 0 HB3 GLN A 9 4.712 -1.362 -0.490 1.00 24.32 H new ATOM 0 HG2 GLN A 9 7.324 -2.900 -0.710 1.00 25.31 H new ATOM 0 HG3 GLN A 9 7.190 -1.154 -0.627 1.00 25.31 H new ATOM 0 HE21 GLN A 9 5.863 -0.307 1.316 1.00 73.35 H new ATOM 0 HE22 GLN A 9 6.187 -1.098 2.863 1.00 73.35 H new ATOM 68 N GLU A 10 2.857 -2.761 0.832 1.00 14.03 N ATOM 69 CA GLU A 10 2.129 -2.668 2.093 1.00 43.23 C ATOM 70 C GLU A 10 1.331 -3.941 2.355 1.00 33.44 C ATOM 71 O GLU A 10 1.231 -4.399 3.493 1.00 22.42 O ATOM 72 CB GLU A 10 1.192 -1.459 2.078 1.00 53.22 C ATOM 73 CG GLU A 10 1.197 -0.669 3.376 1.00 51.43 C ATOM 74 CD GLU A 10 -0.174 -0.594 4.019 1.00 32.40 C ATOM 75 OE1 GLU A 10 -1.159 -0.346 3.292 1.00 4.12 O ATOM 76 OE2 GLU A 10 -0.262 -0.786 5.250 1.00 12.51 O ATOM 0 H GLU A 10 2.447 -2.225 0.067 1.00 14.03 H new ATOM 0 HA GLU A 10 2.856 -2.545 2.895 1.00 43.23 H new ATOM 0 HB2 GLU A 10 1.478 -0.799 1.259 1.00 53.22 H new ATOM 0 HB3 GLU A 10 0.177 -1.799 1.873 1.00 53.22 H new ATOM 0 HG2 GLU A 10 1.897 -1.129 4.074 1.00 51.43 H new ATOM 0 HG3 GLU A 10 1.558 0.341 3.181 1.00 51.43 H new ATOM 83 N GLN A 11 0.764 -4.507 1.295 1.00 54.45 N ATOM 84 CA GLN A 11 -0.027 -5.726 1.411 1.00 72.14 C ATOM 85 C GLN A 11 0.814 -6.869 1.968 1.00 20.44 C ATOM 86 O GLN A 11 0.302 -7.750 2.660 1.00 72.04 O ATOM 87 CB GLN A 11 -0.602 -6.118 0.048 1.00 13.23 C ATOM 88 CG GLN A 11 -1.361 -4.993 -0.638 1.00 63.20 C ATOM 89 CD GLN A 11 -2.539 -4.501 0.178 1.00 13.15 C ATOM 90 OE1 GLN A 11 -3.171 -5.269 0.904 1.00 21.52 O ATOM 91 NE2 GLN A 11 -2.842 -3.213 0.064 1.00 32.13 N ATOM 0 H GLN A 11 0.838 -4.141 0.346 1.00 54.45 H new ATOM 0 HA GLN A 11 -0.848 -5.532 2.102 1.00 72.14 H new ATOM 0 HB2 GLN A 11 0.211 -6.444 -0.600 1.00 13.23 H new ATOM 0 HB3 GLN A 11 -1.269 -6.970 0.176 1.00 13.23 H new ATOM 0 HG2 GLN A 11 -0.681 -4.162 -0.824 1.00 63.20 H new ATOM 0 HG3 GLN A 11 -1.716 -5.339 -1.609 1.00 63.20 H new ATOM 0 HE21 GLN A 11 -2.292 -2.612 -0.549 1.00 32.13 H new ATOM 0 HE22 GLN A 11 -3.625 -2.825 0.590 1.00 32.13 H new ATOM 100 N ARG A 12 2.107 -6.849 1.663 1.00 24.52 N ATOM 101 CA ARG A 12 3.019 -7.886 2.133 1.00 43.52 C ATOM 102 C ARG A 12 3.344 -7.695 3.612 1.00 53.44 C ATOM 103 O ARG A 12 3.044 -8.556 4.439 1.00 63.21 O ATOM 104 CB ARG A 12 4.309 -7.870 1.311 1.00 62.44 C ATOM 105 CG ARG A 12 5.123 -9.148 1.431 1.00 23.21 C ATOM 106 CD ARG A 12 6.276 -9.170 0.440 1.00 41.13 C ATOM 107 NE ARG A 12 5.809 -9.127 -0.944 1.00 4.25 N ATOM 108 CZ ARG A 12 6.616 -9.226 -1.995 1.00 14.54 C ATOM 109 NH1 ARG A 12 7.922 -9.373 -1.821 1.00 12.31 N ATOM 110 NH2 ARG A 12 6.116 -9.178 -3.223 1.00 15.43 N ATOM 0 H ARG A 12 2.547 -6.127 1.093 1.00 24.52 H new ATOM 0 HA ARG A 12 2.528 -8.851 2.008 1.00 43.52 H new ATOM 0 HB2 ARG A 12 4.060 -7.705 0.263 1.00 62.44 H new ATOM 0 HB3 ARG A 12 4.922 -7.027 1.629 1.00 62.44 H new ATOM 0 HG2 ARG A 12 5.512 -9.239 2.445 1.00 23.21 H new ATOM 0 HG3 ARG A 12 4.477 -10.009 1.259 1.00 23.21 H new ATOM 0 HD2 ARG A 12 6.932 -8.320 0.628 1.00 41.13 H new ATOM 0 HD3 ARG A 12 6.870 -10.071 0.594 1.00 41.13 H new ATOM 0 HE ARG A 12 4.809 -9.015 -1.112 1.00 4.25 H new ATOM 0 HH11 ARG A 12 8.310 -9.410 -0.878 1.00 12.31 H new ATOM 0 HH12 ARG A 12 8.539 -9.449 -2.630 1.00 12.31 H new ATOM 0 HH21 ARG A 12 5.112 -9.065 -3.361 1.00 15.43 H new ATOM 0 HH22 ARG A 12 6.736 -9.254 -4.029 1.00 15.43 H new ATOM 124 N ILE A 13 3.957 -6.562 3.936 1.00 44.32 N ATOM 125 CA ILE A 13 4.322 -6.258 5.314 1.00 34.22 C ATOM 126 C ILE A 13 3.125 -6.414 6.246 1.00 13.21 C ATOM 127 O ILE A 13 3.268 -6.838 7.394 1.00 62.05 O ATOM 128 CB ILE A 13 4.879 -4.829 5.447 1.00 3.34 C ATOM 129 CG1 ILE A 13 3.842 -3.807 4.976 1.00 22.30 C ATOM 130 CG2 ILE A 13 6.169 -4.687 4.653 1.00 21.21 C ATOM 131 CD1 ILE A 13 4.343 -2.380 5.004 1.00 65.43 C ATOM 0 H ILE A 13 4.211 -5.839 3.263 1.00 44.32 H new ATOM 0 HA ILE A 13 5.097 -6.969 5.599 1.00 34.22 H new ATOM 0 HB ILE A 13 5.099 -4.637 6.497 1.00 3.34 H new ATOM 0 HG12 ILE A 13 3.534 -4.056 3.960 1.00 22.30 H new ATOM 0 HG13 ILE A 13 2.956 -3.885 5.606 1.00 22.30 H new ATOM 0 HG21 ILE A 13 6.550 -3.671 4.757 1.00 21.21 H new ATOM 0 HG22 ILE A 13 6.909 -5.393 5.031 1.00 21.21 H new ATOM 0 HG23 ILE A 13 5.974 -4.895 3.601 1.00 21.21 H new ATOM 0 HD11 ILE A 13 3.555 -1.711 4.657 1.00 65.43 H new ATOM 0 HD12 ILE A 13 4.624 -2.113 6.023 1.00 65.43 H new ATOM 0 HD13 ILE A 13 5.211 -2.286 4.352 1.00 65.43 H new ATOM 143 N LEU A 14 1.943 -6.070 5.745 1.00 5.52 N ATOM 144 CA LEU A 14 0.719 -6.173 6.532 1.00 3.40 C ATOM 145 C LEU A 14 0.371 -7.632 6.808 1.00 54.31 C ATOM 146 O LEU A 14 0.011 -7.995 7.928 1.00 4.43 O ATOM 147 CB LEU A 14 -0.438 -5.489 5.803 1.00 53.24 C ATOM 148 CG LEU A 14 -0.628 -3.999 6.092 1.00 31.54 C ATOM 149 CD1 LEU A 14 -1.711 -3.415 5.198 1.00 21.44 C ATOM 150 CD2 LEU A 14 -0.969 -3.781 7.559 1.00 15.21 C ATOM 0 H LEU A 14 1.807 -5.717 4.798 1.00 5.52 H new ATOM 0 HA LEU A 14 0.886 -5.672 7.486 1.00 3.40 H new ATOM 0 HB2 LEU A 14 -0.290 -5.614 4.730 1.00 53.24 H new ATOM 0 HB3 LEU A 14 -1.361 -6.009 6.060 1.00 53.24 H new ATOM 0 HG LEU A 14 0.308 -3.484 5.876 1.00 31.54 H new ATOM 0 HD11 LEU A 14 -1.832 -2.354 5.418 1.00 21.44 H new ATOM 0 HD12 LEU A 14 -1.426 -3.539 4.153 1.00 21.44 H new ATOM 0 HD13 LEU A 14 -2.652 -3.933 5.381 1.00 21.44 H new ATOM 0 HD21 LEU A 14 -1.101 -2.716 7.747 1.00 15.21 H new ATOM 0 HD22 LEU A 14 -1.891 -4.309 7.800 1.00 15.21 H new ATOM 0 HD23 LEU A 14 -0.159 -4.162 8.181 1.00 15.21 H new ATOM 162 N LYS A 15 0.481 -8.466 5.779 1.00 13.44 N ATOM 163 CA LYS A 15 0.181 -9.886 5.910 1.00 32.52 C ATOM 164 C LYS A 15 1.256 -10.597 6.726 1.00 3.41 C ATOM 165 O LYS A 15 1.029 -11.683 7.259 1.00 11.25 O ATOM 166 CB LYS A 15 0.064 -10.533 4.528 1.00 32.43 C ATOM 167 CG LYS A 15 -0.353 -11.993 4.573 1.00 25.44 C ATOM 168 CD LYS A 15 -0.650 -12.532 3.184 1.00 45.21 C ATOM 169 CE LYS A 15 0.588 -12.505 2.300 1.00 72.43 C ATOM 170 NZ LYS A 15 0.464 -13.437 1.145 1.00 63.41 N ATOM 0 H LYS A 15 0.776 -8.182 4.845 1.00 13.44 H new ATOM 0 HA LYS A 15 -0.771 -9.984 6.432 1.00 32.52 H new ATOM 0 HB2 LYS A 15 -0.661 -9.975 3.935 1.00 32.43 H new ATOM 0 HB3 LYS A 15 1.023 -10.453 4.016 1.00 32.43 H new ATOM 0 HG2 LYS A 15 0.439 -12.584 5.032 1.00 25.44 H new ATOM 0 HG3 LYS A 15 -1.236 -12.101 5.202 1.00 25.44 H new ATOM 0 HD2 LYS A 15 -1.022 -13.554 3.261 1.00 45.21 H new ATOM 0 HD3 LYS A 15 -1.440 -11.939 2.724 1.00 45.21 H new ATOM 0 HE2 LYS A 15 0.751 -11.492 1.933 1.00 72.43 H new ATOM 0 HE3 LYS A 15 1.463 -12.774 2.892 1.00 72.43 H new ATOM 0 HZ1 LYS A 15 1.327 -13.390 0.567 1.00 63.41 H new ATOM 0 HZ2 LYS A 15 0.334 -14.408 1.495 1.00 63.41 H new ATOM 0 HZ3 LYS A 15 -0.356 -13.165 0.566 1.00 63.41 H new ATOM 184 N PHE A 16 2.427 -9.976 6.820 1.00 5.15 N ATOM 185 CA PHE A 16 3.538 -10.549 7.572 1.00 10.32 C ATOM 186 C PHE A 16 3.270 -10.483 9.073 1.00 3.30 C ATOM 187 O PHE A 16 3.330 -11.496 9.771 1.00 4.42 O ATOM 188 CB PHE A 16 4.838 -9.813 7.242 1.00 64.21 C ATOM 189 CG PHE A 16 5.951 -10.097 8.211 1.00 75.44 C ATOM 190 CD1 PHE A 16 6.474 -11.375 8.330 1.00 74.02 C ATOM 191 CD2 PHE A 16 6.473 -9.087 9.002 1.00 63.14 C ATOM 192 CE1 PHE A 16 7.496 -11.639 9.221 1.00 63.30 C ATOM 193 CE2 PHE A 16 7.496 -9.345 9.894 1.00 25.33 C ATOM 194 CZ PHE A 16 8.009 -10.623 10.003 1.00 23.03 C ATOM 0 H PHE A 16 2.631 -9.076 6.385 1.00 5.15 H new ATOM 0 HA PHE A 16 3.638 -11.596 7.284 1.00 10.32 H new ATOM 0 HB2 PHE A 16 5.160 -10.093 6.239 1.00 64.21 H new ATOM 0 HB3 PHE A 16 4.645 -8.740 7.227 1.00 64.21 H new ATOM 0 HD1 PHE A 16 6.078 -12.173 7.719 1.00 74.02 H new ATOM 0 HD2 PHE A 16 6.076 -8.086 8.921 1.00 63.14 H new ATOM 0 HE1 PHE A 16 7.894 -12.640 9.306 1.00 63.30 H new ATOM 0 HE2 PHE A 16 7.894 -8.549 10.505 1.00 25.33 H new ATOM 0 HZ PHE A 16 8.810 -10.827 10.698 1.00 23.03 H new ATOM 204 N LEU A 17 2.975 -9.284 9.563 1.00 42.31 N ATOM 205 CA LEU A 17 2.698 -9.084 10.981 1.00 4.42 C ATOM 206 C LEU A 17 1.470 -9.878 11.414 1.00 64.32 C ATOM 207 O LEU A 17 1.426 -10.417 12.519 1.00 4.02 O ATOM 208 CB LEU A 17 2.488 -7.597 11.275 1.00 34.31 C ATOM 209 CG LEU A 17 1.188 -6.987 10.750 1.00 54.00 C ATOM 210 CD1 LEU A 17 0.220 -6.727 11.894 1.00 52.12 C ATOM 211 CD2 LEU A 17 1.472 -5.701 9.987 1.00 60.52 C ATOM 0 H LEU A 17 2.921 -8.436 8.999 1.00 42.31 H new ATOM 0 HA LEU A 17 3.557 -9.443 11.548 1.00 4.42 H new ATOM 0 HB2 LEU A 17 2.524 -7.452 12.355 1.00 34.31 H new ATOM 0 HB3 LEU A 17 3.324 -7.041 10.851 1.00 34.31 H new ATOM 0 HG LEU A 17 0.726 -7.698 10.065 1.00 54.00 H new ATOM 0 HD11 LEU A 17 -0.699 -6.293 11.501 1.00 52.12 H new ATOM 0 HD12 LEU A 17 -0.009 -7.666 12.398 1.00 52.12 H new ATOM 0 HD13 LEU A 17 0.673 -6.035 12.604 1.00 52.12 H new ATOM 0 HD21 LEU A 17 0.535 -5.281 9.621 1.00 60.52 H new ATOM 0 HD22 LEU A 17 1.957 -4.984 10.650 1.00 60.52 H new ATOM 0 HD23 LEU A 17 2.128 -5.916 9.143 1.00 60.52 H new ATOM 223 N GLU A 18 0.477 -9.948 10.534 1.00 74.15 N ATOM 224 CA GLU A 18 -0.751 -10.679 10.825 1.00 52.30 C ATOM 225 C GLU A 18 -0.540 -12.182 10.669 1.00 2.13 C ATOM 226 O GLU A 18 -1.325 -12.984 11.173 1.00 70.42 O ATOM 227 CB GLU A 18 -1.879 -10.213 9.902 1.00 13.12 C ATOM 228 CG GLU A 18 -1.936 -10.964 8.583 1.00 64.24 C ATOM 229 CD GLU A 18 -2.922 -10.354 7.606 1.00 43.05 C ATOM 230 OE1 GLU A 18 -3.036 -9.111 7.578 1.00 14.42 O ATOM 231 OE2 GLU A 18 -3.578 -11.119 6.869 1.00 54.11 O ATOM 0 H GLU A 18 0.498 -9.508 9.614 1.00 74.15 H new ATOM 0 HA GLU A 18 -1.029 -10.474 11.859 1.00 52.30 H new ATOM 0 HB2 GLU A 18 -2.832 -10.330 10.419 1.00 13.12 H new ATOM 0 HB3 GLU A 18 -1.755 -9.149 9.700 1.00 13.12 H new ATOM 0 HG2 GLU A 18 -0.944 -10.975 8.132 1.00 64.24 H new ATOM 0 HG3 GLU A 18 -2.212 -12.001 8.772 1.00 64.24 H new ATOM 238 N GLU A 19 0.526 -12.554 9.968 1.00 63.22 N ATOM 239 CA GLU A 19 0.840 -13.961 9.745 1.00 50.44 C ATOM 240 C GLU A 19 1.418 -14.596 11.006 1.00 71.01 C ATOM 241 O GLU A 19 1.400 -15.818 11.164 1.00 54.51 O ATOM 242 CB GLU A 19 1.830 -14.108 8.587 1.00 55.12 C ATOM 243 CG GLU A 19 2.454 -15.490 8.492 1.00 2.21 C ATOM 244 CD GLU A 19 3.091 -15.751 7.141 1.00 42.40 C ATOM 245 OE1 GLU A 19 4.037 -15.019 6.781 1.00 50.25 O ATOM 246 OE2 GLU A 19 2.644 -16.686 6.444 1.00 4.43 O ATOM 0 H GLU A 19 1.186 -11.902 9.545 1.00 63.22 H new ATOM 0 HA GLU A 19 -0.086 -14.477 9.490 1.00 50.44 H new ATOM 0 HB2 GLU A 19 1.317 -13.885 7.651 1.00 55.12 H new ATOM 0 HB3 GLU A 19 2.622 -13.368 8.701 1.00 55.12 H new ATOM 0 HG2 GLU A 19 3.208 -15.599 9.272 1.00 2.21 H new ATOM 0 HG3 GLU A 19 1.689 -16.244 8.681 1.00 2.21 H new ATOM 253 N LEU A 20 1.931 -13.759 11.901 1.00 71.11 N ATOM 254 CA LEU A 20 2.515 -14.238 13.149 1.00 43.40 C ATOM 255 C LEU A 20 1.736 -13.714 14.351 1.00 34.51 C ATOM 256 O LEU A 20 1.725 -14.333 15.414 1.00 22.43 O ATOM 257 CB LEU A 20 3.979 -13.805 13.249 1.00 41.35 C ATOM 258 CG LEU A 20 4.223 -12.318 13.509 1.00 42.24 C ATOM 259 CD1 LEU A 20 4.900 -12.116 14.856 1.00 55.54 C ATOM 260 CD2 LEU A 20 5.061 -11.712 12.392 1.00 4.25 C ATOM 0 H LEU A 20 1.954 -12.746 11.786 1.00 71.11 H new ATOM 0 HA LEU A 20 2.463 -15.327 13.151 1.00 43.40 H new ATOM 0 HB2 LEU A 20 4.452 -14.375 14.048 1.00 41.35 H new ATOM 0 HB3 LEU A 20 4.482 -14.078 12.322 1.00 41.35 H new ATOM 0 HG LEU A 20 3.259 -11.809 13.530 1.00 42.24 H new ATOM 0 HD11 LEU A 20 5.066 -11.052 15.024 1.00 55.54 H new ATOM 0 HD12 LEU A 20 4.263 -12.513 15.646 1.00 55.54 H new ATOM 0 HD13 LEU A 20 5.857 -12.638 14.864 1.00 55.54 H new ATOM 0 HD21 LEU A 20 5.225 -10.653 12.593 1.00 4.25 H new ATOM 0 HD22 LEU A 20 6.022 -12.224 12.339 1.00 4.25 H new ATOM 0 HD23 LEU A 20 4.537 -11.824 11.443 1.00 4.25 H new ATOM 272 N GLY A 21 1.081 -12.571 14.174 1.00 43.44 N ATOM 273 CA GLY A 21 0.306 -11.985 15.251 1.00 11.43 C ATOM 274 C GLY A 21 0.026 -10.511 15.030 1.00 64.31 C ATOM 275 O GLY A 21 0.950 -9.701 14.968 1.00 42.10 O ATOM 0 H GLY A 21 1.073 -12.040 13.303 1.00 43.44 H new ATOM 0 HA2 GLY A 21 -0.639 -12.520 15.348 1.00 11.43 H new ATOM 0 HA3 GLY A 21 0.842 -12.113 16.191 1.00 11.43 H new ATOM 279 N GLU A 22 -1.251 -10.165 14.909 1.00 52.52 N ATOM 280 CA GLU A 22 -1.648 -8.779 14.690 1.00 14.42 C ATOM 281 C GLU A 22 -1.705 -8.014 16.010 1.00 64.23 C ATOM 282 O GLU A 22 -2.562 -8.273 16.853 1.00 0.43 O ATOM 283 CB GLU A 22 -3.010 -8.719 13.995 1.00 51.41 C ATOM 284 CG GLU A 22 -4.092 -9.514 14.706 1.00 11.31 C ATOM 285 CD GLU A 22 -4.600 -10.678 13.878 1.00 23.32 C ATOM 286 OE1 GLU A 22 -3.788 -11.568 13.547 1.00 51.12 O ATOM 287 OE2 GLU A 22 -5.807 -10.700 13.562 1.00 73.33 O ATOM 0 H GLU A 22 -2.028 -10.824 14.959 1.00 52.52 H new ATOM 0 HA GLU A 22 -0.900 -8.311 14.050 1.00 14.42 H new ATOM 0 HB2 GLU A 22 -3.325 -7.678 13.921 1.00 51.41 H new ATOM 0 HB3 GLU A 22 -2.906 -9.094 12.977 1.00 51.41 H new ATOM 0 HG2 GLU A 22 -3.700 -9.889 15.651 1.00 11.31 H new ATOM 0 HG3 GLU A 22 -4.925 -8.853 14.946 1.00 11.31 H new ATOM 294 N GLY A 23 -0.783 -7.071 16.180 1.00 20.15 N ATOM 295 CA GLY A 23 -0.744 -6.284 17.399 1.00 51.20 C ATOM 296 C GLY A 23 0.480 -6.581 18.242 1.00 0.33 C ATOM 297 O GLY A 23 0.644 -6.027 19.330 1.00 52.24 O ATOM 0 H GLY A 23 -0.063 -6.838 15.496 1.00 20.15 H new ATOM 0 HA2 GLY A 23 -0.757 -5.224 17.144 1.00 51.20 H new ATOM 0 HA3 GLY A 23 -1.642 -6.482 17.985 1.00 51.20 H new ATOM 301 N LYS A 24 1.342 -7.459 17.742 1.00 45.22 N ATOM 302 CA LYS A 24 2.558 -7.830 18.456 1.00 44.13 C ATOM 303 C LYS A 24 3.794 -7.294 17.740 1.00 4.35 C ATOM 304 O LYS A 24 3.685 -6.556 16.762 1.00 44.22 O ATOM 305 CB LYS A 24 2.653 -9.352 18.588 1.00 54.41 C ATOM 306 CG LYS A 24 3.197 -10.037 17.347 1.00 64.40 C ATOM 307 CD LYS A 24 3.049 -11.547 17.434 1.00 61.14 C ATOM 308 CE LYS A 24 4.304 -12.199 17.994 1.00 34.24 C ATOM 309 NZ LYS A 24 4.313 -12.194 19.484 1.00 71.34 N ATOM 0 H LYS A 24 1.221 -7.928 16.844 1.00 45.22 H new ATOM 0 HA LYS A 24 2.514 -7.387 19.451 1.00 44.13 H new ATOM 0 HB2 LYS A 24 3.292 -9.596 19.437 1.00 54.41 H new ATOM 0 HB3 LYS A 24 1.663 -9.752 18.809 1.00 54.41 H new ATOM 0 HG2 LYS A 24 2.670 -9.669 16.467 1.00 64.40 H new ATOM 0 HG3 LYS A 24 4.249 -9.780 17.220 1.00 64.40 H new ATOM 0 HD2 LYS A 24 2.196 -11.794 18.066 1.00 61.14 H new ATOM 0 HD3 LYS A 24 2.839 -11.951 16.444 1.00 61.14 H new ATOM 0 HE2 LYS A 24 4.372 -13.225 17.634 1.00 34.24 H new ATOM 0 HE3 LYS A 24 5.183 -11.672 17.624 1.00 34.24 H new ATOM 0 HZ1 LYS A 24 4.976 -12.917 19.830 1.00 71.34 H new ATOM 0 HZ2 LYS A 24 4.611 -11.258 19.826 1.00 71.34 H new ATOM 0 HZ3 LYS A 24 3.358 -12.404 19.838 1.00 71.34 H new ATOM 323 N ALA A 25 4.969 -7.671 18.235 1.00 71.01 N ATOM 324 CA ALA A 25 6.225 -7.231 17.641 1.00 51.24 C ATOM 325 C ALA A 25 6.904 -8.369 16.886 1.00 11.21 C ATOM 326 O ALA A 25 6.508 -9.529 17.003 1.00 72.12 O ATOM 327 CB ALA A 25 7.152 -6.679 18.714 1.00 71.42 C ATOM 0 H ALA A 25 5.077 -8.280 19.046 1.00 71.01 H new ATOM 0 HA ALA A 25 6.002 -6.438 16.927 1.00 51.24 H new ATOM 0 HB1 ALA A 25 8.086 -6.354 18.256 1.00 71.42 H new ATOM 0 HB2 ALA A 25 6.675 -5.831 19.206 1.00 71.42 H new ATOM 0 HB3 ALA A 25 7.360 -7.456 19.450 1.00 71.42 H new ATOM 333 N THR A 26 7.929 -8.030 16.111 1.00 42.04 N ATOM 334 CA THR A 26 8.662 -9.023 15.335 1.00 0.13 C ATOM 335 C THR A 26 10.140 -8.662 15.237 1.00 71.31 C ATOM 336 O THR A 26 10.524 -7.510 15.442 1.00 21.40 O ATOM 337 CB THR A 26 8.084 -9.165 13.915 1.00 41.34 C ATOM 338 OG1 THR A 26 8.673 -10.292 13.257 1.00 73.15 O ATOM 339 CG2 THR A 26 8.338 -7.906 13.099 1.00 13.21 C ATOM 0 H THR A 26 8.271 -7.075 16.004 1.00 42.04 H new ATOM 0 HA THR A 26 8.557 -9.974 15.858 1.00 0.13 H new ATOM 0 HB THR A 26 7.008 -9.315 13.998 1.00 41.34 H new ATOM 0 HG1 THR A 26 8.438 -10.275 12.306 1.00 73.15 H new ATOM 0 HG21 THR A 26 7.921 -8.030 12.100 1.00 13.21 H new ATOM 0 HG22 THR A 26 7.864 -7.054 13.587 1.00 13.21 H new ATOM 0 HG23 THR A 26 9.411 -7.731 13.025 1.00 13.21 H new ATOM 347 N THR A 27 10.967 -9.654 14.921 1.00 73.32 N ATOM 348 CA THR A 27 12.403 -9.442 14.795 1.00 10.44 C ATOM 349 C THR A 27 12.909 -9.898 13.432 1.00 45.10 C ATOM 350 O THR A 27 12.277 -10.717 12.767 1.00 72.51 O ATOM 351 CB THR A 27 13.180 -10.189 15.896 1.00 72.25 C ATOM 352 OG1 THR A 27 14.421 -10.677 15.374 1.00 52.03 O ATOM 353 CG2 THR A 27 12.362 -11.350 16.442 1.00 62.15 C ATOM 0 H THR A 27 10.666 -10.613 14.748 1.00 73.32 H new ATOM 0 HA THR A 27 12.575 -8.371 14.903 1.00 10.44 H new ATOM 0 HB THR A 27 13.378 -9.490 16.709 1.00 72.25 H new ATOM 0 HG1 THR A 27 14.456 -11.651 15.472 1.00 52.03 H new ATOM 0 HG21 THR A 27 12.931 -11.863 17.218 1.00 62.15 H new ATOM 0 HG22 THR A 27 11.431 -10.972 16.864 1.00 62.15 H new ATOM 0 HG23 THR A 27 12.138 -12.048 15.635 1.00 62.15 H new ATOM 361 N ALA A 28 14.055 -9.362 13.022 1.00 74.53 N ATOM 362 CA ALA A 28 14.647 -9.717 11.738 1.00 23.32 C ATOM 363 C ALA A 28 14.724 -11.231 11.569 1.00 43.22 C ATOM 364 O ALA A 28 14.637 -11.746 10.454 1.00 72.13 O ATOM 365 CB ALA A 28 16.031 -9.098 11.607 1.00 60.53 C ATOM 0 H ALA A 28 14.591 -8.681 13.560 1.00 74.53 H new ATOM 0 HA ALA A 28 14.008 -9.322 10.949 1.00 23.32 H new ATOM 0 HB1 ALA A 28 16.462 -9.371 10.644 1.00 60.53 H new ATOM 0 HB2 ALA A 28 15.952 -8.013 11.675 1.00 60.53 H new ATOM 0 HB3 ALA A 28 16.672 -9.466 12.408 1.00 60.53 H new ATOM 371 N HIS A 29 14.889 -11.939 12.682 1.00 42.32 N ATOM 372 CA HIS A 29 14.978 -13.394 12.656 1.00 62.41 C ATOM 373 C HIS A 29 13.740 -14.003 12.005 1.00 52.10 C ATOM 374 O HIS A 29 13.840 -14.939 11.212 1.00 20.52 O ATOM 375 CB HIS A 29 15.144 -13.942 14.074 1.00 44.51 C ATOM 376 CG HIS A 29 15.585 -15.372 14.116 1.00 62.30 C ATOM 377 ND1 HIS A 29 16.442 -15.923 13.187 1.00 60.43 N ATOM 378 CD2 HIS A 29 15.284 -16.366 14.984 1.00 23.21 C ATOM 379 CE1 HIS A 29 16.648 -17.195 13.480 1.00 14.14 C ATOM 380 NE2 HIS A 29 15.957 -17.489 14.567 1.00 13.41 N ATOM 0 H HIS A 29 14.964 -11.528 13.613 1.00 42.32 H new ATOM 0 HA HIS A 29 15.851 -13.669 12.064 1.00 62.41 H new ATOM 0 HB2 HIS A 29 15.871 -13.330 14.608 1.00 44.51 H new ATOM 0 HB3 HIS A 29 14.197 -13.847 14.605 1.00 44.51 H new ATOM 0 HD2 HIS A 29 14.635 -16.290 15.844 1.00 23.21 H new ATOM 0 HE1 HIS A 29 17.274 -17.878 12.925 1.00 14.14 H new ATOM 0 HE2 HIS A 29 15.928 -18.401 15.023 1.00 13.41 H new ATOM 388 N ASP A 30 12.574 -13.465 12.346 1.00 72.24 N ATOM 389 CA ASP A 30 11.316 -13.955 11.794 1.00 13.02 C ATOM 390 C ASP A 30 11.061 -13.362 10.412 1.00 71.21 C ATOM 391 O ASP A 30 10.532 -14.033 9.525 1.00 63.45 O ATOM 392 CB ASP A 30 10.156 -13.613 12.731 1.00 1.01 C ATOM 393 CG ASP A 30 9.452 -14.849 13.256 1.00 40.21 C ATOM 394 OD1 ASP A 30 9.973 -15.469 14.206 1.00 15.04 O ATOM 395 OD2 ASP A 30 8.381 -15.196 12.715 1.00 31.35 O ATOM 0 H ASP A 30 12.474 -12.690 13.002 1.00 72.24 H new ATOM 0 HA ASP A 30 11.388 -15.038 11.697 1.00 13.02 H new ATOM 0 HB2 ASP A 30 10.531 -13.028 13.571 1.00 1.01 H new ATOM 0 HB3 ASP A 30 9.438 -12.987 12.202 1.00 1.01 H new ATOM 400 N LEU A 31 11.439 -12.101 10.236 1.00 52.10 N ATOM 401 CA LEU A 31 11.251 -11.416 8.962 1.00 75.45 C ATOM 402 C LEU A 31 11.882 -12.207 7.820 1.00 31.22 C ATOM 403 O LEU A 31 11.203 -12.592 6.869 1.00 72.45 O ATOM 404 CB LEU A 31 11.855 -10.012 9.020 1.00 61.50 C ATOM 405 CG LEU A 31 10.954 -8.917 9.591 1.00 52.14 C ATOM 406 CD1 LEU A 31 11.780 -7.882 10.339 1.00 72.12 C ATOM 407 CD2 LEU A 31 10.148 -8.258 8.481 1.00 51.41 C ATOM 0 H LEU A 31 11.878 -11.532 10.960 1.00 52.10 H new ATOM 0 HA LEU A 31 10.180 -11.336 8.776 1.00 75.45 H new ATOM 0 HB2 LEU A 31 12.765 -10.054 9.618 1.00 61.50 H new ATOM 0 HB3 LEU A 31 12.150 -9.723 8.011 1.00 61.50 H new ATOM 0 HG LEU A 31 10.259 -9.375 10.295 1.00 52.14 H new ATOM 0 HD11 LEU A 31 11.122 -7.111 10.738 1.00 72.12 H new ATOM 0 HD12 LEU A 31 12.312 -8.365 11.159 1.00 72.12 H new ATOM 0 HD13 LEU A 31 12.499 -7.428 9.657 1.00 72.12 H new ATOM 0 HD21 LEU A 31 9.512 -7.481 8.905 1.00 51.41 H new ATOM 0 HD22 LEU A 31 10.827 -7.814 7.753 1.00 51.41 H new ATOM 0 HD23 LEU A 31 9.527 -9.006 7.989 1.00 51.41 H new ATOM 419 N SER A 32 13.185 -12.447 7.924 1.00 61.54 N ATOM 420 CA SER A 32 13.909 -13.191 6.899 1.00 31.33 C ATOM 421 C SER A 32 13.349 -14.603 6.756 1.00 61.33 C ATOM 422 O SER A 32 13.564 -15.269 5.743 1.00 1.45 O ATOM 423 CB SER A 32 15.399 -13.254 7.241 1.00 12.51 C ATOM 424 OG SER A 32 15.653 -14.230 8.236 1.00 65.44 O ATOM 0 H SER A 32 13.761 -12.138 8.707 1.00 61.54 H new ATOM 0 HA SER A 32 13.783 -12.670 5.950 1.00 31.33 H new ATOM 0 HB2 SER A 32 15.972 -13.488 6.343 1.00 12.51 H new ATOM 0 HB3 SER A 32 15.737 -12.278 7.590 1.00 12.51 H new ATOM 0 HG SER A 32 16.612 -14.252 8.436 1.00 65.44 H new ATOM 430 N GLY A 33 12.629 -15.054 7.778 1.00 33.53 N ATOM 431 CA GLY A 33 12.049 -16.384 7.748 1.00 72.45 C ATOM 432 C GLY A 33 10.735 -16.427 6.992 1.00 2.23 C ATOM 433 O GLY A 33 10.493 -17.340 6.202 1.00 3.24 O ATOM 0 H GLY A 33 12.437 -14.522 8.627 1.00 33.53 H new ATOM 0 HA2 GLY A 33 12.754 -17.074 7.284 1.00 72.45 H new ATOM 0 HA3 GLY A 33 11.889 -16.730 8.769 1.00 72.45 H new ATOM 437 N LYS A 34 9.883 -15.437 7.235 1.00 34.25 N ATOM 438 CA LYS A 34 8.586 -15.364 6.573 1.00 34.03 C ATOM 439 C LYS A 34 8.714 -14.722 5.196 1.00 55.33 C ATOM 440 O LYS A 34 8.324 -15.310 4.186 1.00 30.43 O ATOM 441 CB LYS A 34 7.597 -14.568 7.429 1.00 62.41 C ATOM 442 CG LYS A 34 7.397 -15.143 8.821 1.00 65.34 C ATOM 443 CD LYS A 34 6.527 -16.388 8.790 1.00 62.41 C ATOM 444 CE LYS A 34 6.151 -16.840 10.193 1.00 71.13 C ATOM 445 NZ LYS A 34 4.879 -17.615 10.203 1.00 24.24 N ATOM 0 H LYS A 34 10.068 -14.674 7.886 1.00 34.25 H new ATOM 0 HA LYS A 34 8.212 -16.380 6.448 1.00 34.03 H new ATOM 0 HB2 LYS A 34 7.950 -13.541 7.517 1.00 62.41 H new ATOM 0 HB3 LYS A 34 6.635 -14.532 6.918 1.00 62.41 H new ATOM 0 HG2 LYS A 34 8.366 -15.386 9.258 1.00 65.34 H new ATOM 0 HG3 LYS A 34 6.937 -14.392 9.463 1.00 65.34 H new ATOM 0 HD2 LYS A 34 5.622 -16.187 8.217 1.00 62.41 H new ATOM 0 HD3 LYS A 34 7.057 -17.191 8.278 1.00 62.41 H new ATOM 0 HE2 LYS A 34 6.953 -17.453 10.604 1.00 71.13 H new ATOM 0 HE3 LYS A 34 6.051 -15.969 10.841 1.00 71.13 H new ATOM 0 HZ1 LYS A 34 4.212 -17.178 10.871 1.00 24.24 H new ATOM 0 HZ2 LYS A 34 4.465 -17.614 9.249 1.00 24.24 H new ATOM 0 HZ3 LYS A 34 5.071 -18.594 10.496 1.00 24.24 H new ATOM 459 N LEU A 35 9.262 -13.512 5.161 1.00 65.54 N ATOM 460 CA LEU A 35 9.443 -12.791 3.906 1.00 45.50 C ATOM 461 C LEU A 35 10.465 -13.492 3.017 1.00 51.05 C ATOM 462 O LEU A 35 10.443 -13.347 1.795 1.00 1.01 O ATOM 463 CB LEU A 35 9.891 -11.354 4.181 1.00 22.04 C ATOM 464 CG LEU A 35 8.777 -10.348 4.472 1.00 2.15 C ATOM 465 CD1 LEU A 35 8.104 -9.909 3.182 1.00 54.04 C ATOM 466 CD2 LEU A 35 7.758 -10.944 5.432 1.00 12.23 C ATOM 0 H LEU A 35 9.588 -13.010 5.987 1.00 65.54 H new ATOM 0 HA LEU A 35 8.486 -12.774 3.384 1.00 45.50 H new ATOM 0 HB2 LEU A 35 10.575 -11.364 5.030 1.00 22.04 H new ATOM 0 HB3 LEU A 35 10.457 -11.000 3.319 1.00 22.04 H new ATOM 0 HG LEU A 35 9.220 -9.470 4.943 1.00 2.15 H new ATOM 0 HD11 LEU A 35 7.314 -9.193 3.409 1.00 54.04 H new ATOM 0 HD12 LEU A 35 8.840 -9.441 2.528 1.00 54.04 H new ATOM 0 HD13 LEU A 35 7.674 -10.777 2.682 1.00 54.04 H new ATOM 0 HD21 LEU A 35 6.972 -10.214 5.628 1.00 12.23 H new ATOM 0 HD22 LEU A 35 7.320 -11.838 4.989 1.00 12.23 H new ATOM 0 HD23 LEU A 35 8.250 -11.207 6.368 1.00 12.23 H new ATOM 478 N GLY A 36 11.359 -14.255 3.638 1.00 33.24 N ATOM 479 CA GLY A 36 12.374 -14.970 2.888 1.00 45.23 C ATOM 480 C GLY A 36 13.367 -14.037 2.222 1.00 72.20 C ATOM 481 O GLY A 36 14.082 -14.433 1.301 1.00 71.22 O ATOM 0 H GLY A 36 11.398 -14.391 4.648 1.00 33.24 H new ATOM 0 HA2 GLY A 36 12.907 -15.646 3.557 1.00 45.23 H new ATOM 0 HA3 GLY A 36 11.893 -15.587 2.128 1.00 45.23 H new ATOM 485 N THR A 37 13.411 -12.792 2.687 1.00 31.50 N ATOM 486 CA THR A 37 14.320 -11.800 2.129 1.00 4.20 C ATOM 487 C THR A 37 15.583 -11.674 2.974 1.00 70.50 C ATOM 488 O THR A 37 15.614 -12.049 4.146 1.00 22.43 O ATOM 489 CB THR A 37 13.648 -10.418 2.023 1.00 32.14 C ATOM 490 OG1 THR A 37 12.660 -10.274 3.050 1.00 21.32 O ATOM 491 CG2 THR A 37 12.999 -10.235 0.660 1.00 42.23 C ATOM 0 H THR A 37 12.827 -12.447 3.449 1.00 31.50 H new ATOM 0 HA THR A 37 14.587 -12.144 1.130 1.00 4.20 H new ATOM 0 HB THR A 37 14.416 -9.655 2.148 1.00 32.14 H new ATOM 0 HG1 THR A 37 12.238 -9.392 2.977 1.00 21.32 H new ATOM 0 HG21 THR A 37 12.531 -9.252 0.609 1.00 42.23 H new ATOM 0 HG22 THR A 37 13.758 -10.317 -0.118 1.00 42.23 H new ATOM 0 HG23 THR A 37 12.242 -11.005 0.511 1.00 42.23 H new ATOM 499 N PRO A 38 16.650 -11.134 2.368 1.00 65.23 N ATOM 500 CA PRO A 38 17.936 -10.946 3.047 1.00 13.21 C ATOM 501 C PRO A 38 17.872 -9.861 4.117 1.00 21.54 C ATOM 502 O PRO A 38 17.071 -8.931 4.026 1.00 5.53 O ATOM 503 CB PRO A 38 18.877 -10.526 1.916 1.00 51.45 C ATOM 504 CG PRO A 38 17.986 -9.916 0.888 1.00 22.35 C ATOM 505 CD PRO A 38 16.685 -10.665 0.972 1.00 32.03 C ATOM 0 HA PRO A 38 18.255 -11.846 3.572 1.00 13.21 H new ATOM 0 HB2 PRO A 38 19.623 -9.813 2.266 1.00 51.45 H new ATOM 0 HB3 PRO A 38 19.418 -11.382 1.513 1.00 51.45 H new ATOM 0 HG2 PRO A 38 17.838 -8.853 1.081 1.00 22.35 H new ATOM 0 HG3 PRO A 38 18.422 -10.002 -0.107 1.00 22.35 H new ATOM 0 HD2 PRO A 38 15.836 -10.022 0.743 1.00 32.03 H new ATOM 0 HD3 PRO A 38 16.654 -11.497 0.268 1.00 32.03 H new ATOM 513 N LYS A 39 18.721 -9.987 5.132 1.00 61.43 N ATOM 514 CA LYS A 39 18.763 -9.017 6.220 1.00 64.54 C ATOM 515 C LYS A 39 18.997 -7.609 5.684 1.00 51.43 C ATOM 516 O LYS A 39 18.610 -6.622 6.311 1.00 25.32 O ATOM 517 CB LYS A 39 19.866 -9.385 7.215 1.00 12.04 C ATOM 518 CG LYS A 39 21.261 -9.359 6.615 1.00 32.13 C ATOM 519 CD LYS A 39 21.915 -7.998 6.783 1.00 52.20 C ATOM 520 CE LYS A 39 23.432 -8.108 6.814 1.00 35.22 C ATOM 521 NZ LYS A 39 24.089 -6.837 6.403 1.00 53.14 N ATOM 0 H LYS A 39 19.390 -10.752 5.224 1.00 61.43 H new ATOM 0 HA LYS A 39 17.800 -9.037 6.730 1.00 64.54 H new ATOM 0 HB2 LYS A 39 19.829 -8.694 8.057 1.00 12.04 H new ATOM 0 HB3 LYS A 39 19.669 -10.381 7.611 1.00 12.04 H new ATOM 0 HG2 LYS A 39 21.877 -10.121 7.092 1.00 32.13 H new ATOM 0 HG3 LYS A 39 21.207 -9.609 5.556 1.00 32.13 H new ATOM 0 HD2 LYS A 39 21.613 -7.345 5.964 1.00 52.20 H new ATOM 0 HD3 LYS A 39 21.564 -7.536 7.706 1.00 52.20 H new ATOM 0 HE2 LYS A 39 23.756 -8.376 7.820 1.00 35.22 H new ATOM 0 HE3 LYS A 39 23.751 -8.913 6.152 1.00 35.22 H new ATOM 0 HZ1 LYS A 39 24.829 -7.040 5.701 1.00 53.14 H new ATOM 0 HZ2 LYS A 39 23.381 -6.199 5.986 1.00 53.14 H new ATOM 0 HZ3 LYS A 39 24.517 -6.382 7.235 1.00 53.14 H new ATOM 535 N LYS A 40 19.630 -7.521 4.519 1.00 42.01 N ATOM 536 CA LYS A 40 19.913 -6.233 3.896 1.00 21.32 C ATOM 537 C LYS A 40 18.632 -5.586 3.379 1.00 3.12 C ATOM 538 O LYS A 40 18.548 -4.364 3.261 1.00 65.00 O ATOM 539 CB LYS A 40 20.909 -6.407 2.747 1.00 0.03 C ATOM 540 CG LYS A 40 22.357 -6.466 3.202 1.00 62.45 C ATOM 541 CD LYS A 40 22.779 -7.887 3.535 1.00 21.53 C ATOM 542 CE LYS A 40 22.948 -8.728 2.279 1.00 22.21 C ATOM 543 NZ LYS A 40 23.702 -9.984 2.549 1.00 3.43 N ATOM 0 H LYS A 40 19.957 -8.327 3.987 1.00 42.01 H new ATOM 0 HA LYS A 40 20.350 -5.580 4.652 1.00 21.32 H new ATOM 0 HB2 LYS A 40 20.670 -7.322 2.205 1.00 0.03 H new ATOM 0 HB3 LYS A 40 20.790 -5.581 2.046 1.00 0.03 H new ATOM 0 HG2 LYS A 40 23.002 -6.068 2.419 1.00 62.45 H new ATOM 0 HG3 LYS A 40 22.490 -5.831 4.078 1.00 62.45 H new ATOM 0 HD2 LYS A 40 23.717 -7.868 4.090 1.00 21.53 H new ATOM 0 HD3 LYS A 40 22.033 -8.346 4.184 1.00 21.53 H new ATOM 0 HE2 LYS A 40 21.967 -8.974 1.872 1.00 22.21 H new ATOM 0 HE3 LYS A 40 23.471 -8.146 1.520 1.00 22.21 H new ATOM 0 HZ1 LYS A 40 23.796 -10.529 1.668 1.00 3.43 H new ATOM 0 HZ2 LYS A 40 24.647 -9.750 2.914 1.00 3.43 H new ATOM 0 HZ3 LYS A 40 23.190 -10.552 3.254 1.00 3.43 H new ATOM 557 N GLU A 41 17.638 -6.413 3.074 1.00 35.44 N ATOM 558 CA GLU A 41 16.361 -5.920 2.571 1.00 42.31 C ATOM 559 C GLU A 41 15.446 -5.507 3.720 1.00 1.41 C ATOM 560 O GLU A 41 15.000 -4.361 3.791 1.00 71.10 O ATOM 561 CB GLU A 41 15.676 -6.989 1.718 1.00 70.31 C ATOM 562 CG GLU A 41 14.558 -6.446 0.843 1.00 24.52 C ATOM 563 CD GLU A 41 14.181 -7.396 -0.278 1.00 3.35 C ATOM 564 OE1 GLU A 41 15.073 -8.119 -0.769 1.00 0.42 O ATOM 565 OE2 GLU A 41 12.993 -7.415 -0.663 1.00 25.40 O ATOM 0 H GLU A 41 17.692 -7.427 3.166 1.00 35.44 H new ATOM 0 HA GLU A 41 16.558 -5.044 1.953 1.00 42.31 H new ATOM 0 HB2 GLU A 41 16.422 -7.469 1.084 1.00 70.31 H new ATOM 0 HB3 GLU A 41 15.271 -7.760 2.373 1.00 70.31 H new ATOM 0 HG2 GLU A 41 13.681 -6.251 1.460 1.00 24.52 H new ATOM 0 HG3 GLU A 41 14.866 -5.491 0.417 1.00 24.52 H new ATOM 572 N ILE A 42 15.171 -6.448 4.617 1.00 52.42 N ATOM 573 CA ILE A 42 14.310 -6.182 5.763 1.00 51.15 C ATOM 574 C ILE A 42 14.831 -5.005 6.580 1.00 14.22 C ATOM 575 O ILE A 42 14.057 -4.280 7.206 1.00 44.15 O ATOM 576 CB ILE A 42 14.193 -7.416 6.677 1.00 54.32 C ATOM 577 CG1 ILE A 42 15.570 -7.816 7.209 1.00 62.34 C ATOM 578 CG2 ILE A 42 13.552 -8.573 5.925 1.00 11.12 C ATOM 579 CD1 ILE A 42 15.911 -7.185 8.540 1.00 0.22 C ATOM 0 H ILE A 42 15.532 -7.401 4.572 1.00 52.42 H new ATOM 0 HA ILE A 42 13.324 -5.938 5.368 1.00 51.15 H new ATOM 0 HB ILE A 42 13.557 -7.163 7.525 1.00 54.32 H new ATOM 0 HG12 ILE A 42 15.610 -8.901 7.309 1.00 62.34 H new ATOM 0 HG13 ILE A 42 16.328 -7.535 6.478 1.00 62.34 H new ATOM 0 HG21 ILE A 42 13.476 -9.438 6.584 1.00 11.12 H new ATOM 0 HG22 ILE A 42 12.556 -8.283 5.591 1.00 11.12 H new ATOM 0 HG23 ILE A 42 14.164 -8.829 5.060 1.00 11.12 H new ATOM 0 HD11 ILE A 42 16.901 -7.514 8.855 1.00 0.22 H new ATOM 0 HD12 ILE A 42 15.903 -6.100 8.441 1.00 0.22 H new ATOM 0 HD13 ILE A 42 15.174 -7.486 9.285 1.00 0.22 H new ATOM 591 N ALA A 43 16.147 -4.820 6.569 1.00 13.12 N ATOM 592 CA ALA A 43 16.771 -3.728 7.306 1.00 31.45 C ATOM 593 C ALA A 43 16.581 -2.399 6.584 1.00 5.10 C ATOM 594 O ALA A 43 16.655 -1.333 7.196 1.00 70.20 O ATOM 595 CB ALA A 43 18.251 -4.011 7.515 1.00 22.55 C ATOM 0 H ALA A 43 16.802 -5.412 6.058 1.00 13.12 H new ATOM 0 HA ALA A 43 16.285 -3.655 8.279 1.00 31.45 H new ATOM 0 HB1 ALA A 43 18.705 -3.188 8.067 1.00 22.55 H new ATOM 0 HB2 ALA A 43 18.368 -4.935 8.081 1.00 22.55 H new ATOM 0 HB3 ALA A 43 18.742 -4.113 6.547 1.00 22.55 H new ATOM 601 N ARG A 44 16.338 -2.469 5.279 1.00 21.24 N ATOM 602 CA ARG A 44 16.140 -1.270 4.474 1.00 61.44 C ATOM 603 C ARG A 44 14.682 -0.822 4.516 1.00 43.35 C ATOM 604 O ARG A 44 14.388 0.347 4.768 1.00 24.21 O ATOM 605 CB ARG A 44 16.564 -1.527 3.026 1.00 24.24 C ATOM 606 CG ARG A 44 17.353 -0.383 2.411 1.00 64.11 C ATOM 607 CD ARG A 44 16.448 0.570 1.646 1.00 62.42 C ATOM 608 NE ARG A 44 17.115 1.833 1.342 1.00 22.10 N ATOM 609 CZ ARG A 44 16.538 2.827 0.676 1.00 64.35 C ATOM 610 NH1 ARG A 44 15.290 2.705 0.246 1.00 61.42 N ATOM 611 NH2 ARG A 44 17.211 3.946 0.438 1.00 35.11 N ATOM 0 H ARG A 44 16.274 -3.343 4.757 1.00 21.24 H new ATOM 0 HA ARG A 44 16.759 -0.476 4.892 1.00 61.44 H new ATOM 0 HB2 ARG A 44 17.167 -2.434 2.988 1.00 24.24 H new ATOM 0 HB3 ARG A 44 15.675 -1.710 2.423 1.00 24.24 H new ATOM 0 HG2 ARG A 44 17.877 0.162 3.196 1.00 64.11 H new ATOM 0 HG3 ARG A 44 18.113 -0.783 1.739 1.00 64.11 H new ATOM 0 HD2 ARG A 44 16.126 0.098 0.718 1.00 62.42 H new ATOM 0 HD3 ARG A 44 15.550 0.766 2.232 1.00 62.42 H new ATOM 0 HE ARG A 44 18.077 1.959 1.658 1.00 22.10 H new ATOM 0 HH11 ARG A 44 14.770 1.846 0.426 1.00 61.42 H new ATOM 0 HH12 ARG A 44 14.850 3.470 -0.265 1.00 61.42 H new ATOM 0 HH21 ARG A 44 18.172 4.043 0.767 1.00 35.11 H new ATOM 0 HH22 ARG A 44 16.767 4.709 -0.073 1.00 35.11 H new ATOM 625 N VAL A 45 13.773 -1.758 4.266 1.00 73.44 N ATOM 626 CA VAL A 45 12.346 -1.460 4.275 1.00 34.14 C ATOM 627 C VAL A 45 11.883 -1.033 5.664 1.00 51.02 C ATOM 628 O VAL A 45 10.974 -0.213 5.803 1.00 70.34 O ATOM 629 CB VAL A 45 11.515 -2.675 3.821 1.00 42.04 C ATOM 630 CG1 VAL A 45 11.910 -3.916 4.607 1.00 55.03 C ATOM 631 CG2 VAL A 45 10.028 -2.389 3.970 1.00 64.53 C ATOM 0 H VAL A 45 13.999 -2.730 4.055 1.00 73.44 H new ATOM 0 HA VAL A 45 12.190 -0.640 3.574 1.00 34.14 H new ATOM 0 HB VAL A 45 11.721 -2.861 2.767 1.00 42.04 H new ATOM 0 HG11 VAL A 45 11.312 -4.764 4.273 1.00 55.03 H new ATOM 0 HG12 VAL A 45 12.966 -4.129 4.443 1.00 55.03 H new ATOM 0 HG13 VAL A 45 11.735 -3.745 5.669 1.00 55.03 H new ATOM 0 HG21 VAL A 45 9.456 -3.258 3.645 1.00 64.53 H new ATOM 0 HG22 VAL A 45 9.801 -2.176 5.015 1.00 64.53 H new ATOM 0 HG23 VAL A 45 9.760 -1.528 3.358 1.00 64.53 H new ATOM 641 N LEU A 46 12.514 -1.593 6.690 1.00 71.22 N ATOM 642 CA LEU A 46 12.168 -1.270 8.070 1.00 73.24 C ATOM 643 C LEU A 46 12.504 0.183 8.390 1.00 62.34 C ATOM 644 O LEU A 46 11.785 0.847 9.134 1.00 15.34 O ATOM 645 CB LEU A 46 12.907 -2.201 9.033 1.00 54.22 C ATOM 646 CG LEU A 46 12.534 -2.071 10.510 1.00 33.31 C ATOM 647 CD1 LEU A 46 11.296 -2.898 10.823 1.00 62.13 C ATOM 648 CD2 LEU A 46 13.698 -2.496 11.393 1.00 0.52 C ATOM 0 H LEU A 46 13.268 -2.273 6.593 1.00 71.22 H new ATOM 0 HA LEU A 46 11.094 -1.410 8.192 1.00 73.24 H new ATOM 0 HB2 LEU A 46 12.726 -3.230 8.722 1.00 54.22 H new ATOM 0 HB3 LEU A 46 13.977 -2.021 8.932 1.00 54.22 H new ATOM 0 HG LEU A 46 12.309 -1.025 10.717 1.00 33.31 H new ATOM 0 HD11 LEU A 46 11.046 -2.793 11.879 1.00 62.13 H new ATOM 0 HD12 LEU A 46 10.461 -2.548 10.216 1.00 62.13 H new ATOM 0 HD13 LEU A 46 11.493 -3.946 10.599 1.00 62.13 H new ATOM 0 HD21 LEU A 46 13.415 -2.397 12.441 1.00 0.52 H new ATOM 0 HD22 LEU A 46 13.954 -3.534 11.183 1.00 0.52 H new ATOM 0 HD23 LEU A 46 14.560 -1.861 11.189 1.00 0.52 H new ATOM 660 N ALA A 47 13.602 0.670 7.820 1.00 74.11 N ATOM 661 CA ALA A 47 14.031 2.045 8.041 1.00 41.10 C ATOM 662 C ALA A 47 13.232 3.015 7.178 1.00 54.41 C ATOM 663 O ALA A 47 13.141 4.204 7.484 1.00 4.14 O ATOM 664 CB ALA A 47 15.519 2.186 7.756 1.00 21.54 C ATOM 0 H ALA A 47 14.210 0.132 7.202 1.00 74.11 H new ATOM 0 HA ALA A 47 13.847 2.293 9.086 1.00 41.10 H new ATOM 0 HB1 ALA A 47 15.826 3.218 7.925 1.00 21.54 H new ATOM 0 HB2 ALA A 47 16.080 1.527 8.419 1.00 21.54 H new ATOM 0 HB3 ALA A 47 15.718 1.914 6.720 1.00 21.54 H new ATOM 670 N SER A 48 12.654 2.501 6.097 1.00 35.34 N ATOM 671 CA SER A 48 11.865 3.323 5.187 1.00 1.22 C ATOM 672 C SER A 48 10.546 3.737 5.833 1.00 5.22 C ATOM 673 O SER A 48 10.138 4.896 5.750 1.00 11.34 O ATOM 674 CB SER A 48 11.593 2.565 3.887 1.00 60.33 C ATOM 675 OG SER A 48 11.357 3.460 2.814 1.00 50.10 O ATOM 0 H SER A 48 12.717 1.519 5.830 1.00 35.34 H new ATOM 0 HA SER A 48 12.437 4.223 4.962 1.00 1.22 H new ATOM 0 HB2 SER A 48 12.443 1.925 3.651 1.00 60.33 H new ATOM 0 HB3 SER A 48 10.730 1.912 4.017 1.00 60.33 H new ATOM 0 HG SER A 48 11.188 2.950 1.994 1.00 50.10 H new ATOM 681 N LEU A 49 9.885 2.782 6.477 1.00 73.24 N ATOM 682 CA LEU A 49 8.611 3.045 7.138 1.00 44.31 C ATOM 683 C LEU A 49 8.831 3.629 8.530 1.00 62.11 C ATOM 684 O LEU A 49 8.058 4.468 8.991 1.00 44.31 O ATOM 685 CB LEU A 49 7.789 1.759 7.236 1.00 42.03 C ATOM 686 CG LEU A 49 7.798 0.861 5.998 1.00 10.10 C ATOM 687 CD1 LEU A 49 6.759 -0.242 6.131 1.00 4.24 C ATOM 688 CD2 LEU A 49 7.548 1.682 4.742 1.00 42.45 C ATOM 0 H LEU A 49 10.210 1.818 6.556 1.00 73.24 H new ATOM 0 HA LEU A 49 8.063 3.774 6.540 1.00 44.31 H new ATOM 0 HB2 LEU A 49 8.157 1.180 8.083 1.00 42.03 H new ATOM 0 HB3 LEU A 49 6.756 2.028 7.458 1.00 42.03 H new ATOM 0 HG LEU A 49 8.781 0.398 5.916 1.00 10.10 H new ATOM 0 HD11 LEU A 49 6.780 -0.871 5.241 1.00 4.24 H new ATOM 0 HD12 LEU A 49 6.982 -0.848 7.009 1.00 4.24 H new ATOM 0 HD13 LEU A 49 5.769 0.202 6.239 1.00 4.24 H new ATOM 0 HD21 LEU A 49 7.558 1.027 3.871 1.00 42.45 H new ATOM 0 HD22 LEU A 49 6.578 2.173 4.816 1.00 42.45 H new ATOM 0 HD23 LEU A 49 8.329 2.435 4.638 1.00 42.45 H new ATOM 700 N ALA A 50 9.891 3.180 9.193 1.00 25.25 N ATOM 701 CA ALA A 50 10.216 3.661 10.531 1.00 74.42 C ATOM 702 C ALA A 50 10.327 5.181 10.556 1.00 55.23 C ATOM 703 O ALA A 50 10.091 5.815 11.585 1.00 73.23 O ATOM 704 CB ALA A 50 11.509 3.027 11.020 1.00 24.13 C ATOM 0 H ALA A 50 10.540 2.484 8.826 1.00 25.25 H new ATOM 0 HA ALA A 50 9.406 3.371 11.201 1.00 74.42 H new ATOM 0 HB1 ALA A 50 11.739 3.395 12.020 1.00 24.13 H new ATOM 0 HB2 ALA A 50 11.394 1.943 11.050 1.00 24.13 H new ATOM 0 HB3 ALA A 50 12.321 3.287 10.341 1.00 24.13 H new ATOM 710 N LYS A 51 10.688 5.762 9.417 1.00 52.14 N ATOM 711 CA LYS A 51 10.830 7.209 9.306 1.00 11.05 C ATOM 712 C LYS A 51 9.471 7.876 9.118 1.00 3.43 C ATOM 713 O LYS A 51 9.284 9.039 9.476 1.00 3.55 O ATOM 714 CB LYS A 51 11.751 7.564 8.137 1.00 52.11 C ATOM 715 CG LYS A 51 12.135 9.033 8.089 1.00 33.02 C ATOM 716 CD LYS A 51 13.323 9.269 7.172 1.00 12.30 C ATOM 717 CE LYS A 51 12.911 9.241 5.708 1.00 21.10 C ATOM 718 NZ LYS A 51 12.733 7.849 5.209 1.00 40.21 N ATOM 0 H LYS A 51 10.888 5.252 8.556 1.00 52.14 H new ATOM 0 HA LYS A 51 11.271 7.578 10.232 1.00 11.05 H new ATOM 0 HB2 LYS A 51 12.657 6.962 8.204 1.00 52.11 H new ATOM 0 HB3 LYS A 51 11.258 7.295 7.203 1.00 52.11 H new ATOM 0 HG2 LYS A 51 11.285 9.621 7.743 1.00 33.02 H new ATOM 0 HG3 LYS A 51 12.375 9.380 9.094 1.00 33.02 H new ATOM 0 HD2 LYS A 51 13.778 10.232 7.405 1.00 12.30 H new ATOM 0 HD3 LYS A 51 14.081 8.506 7.353 1.00 12.30 H new ATOM 0 HE2 LYS A 51 11.980 9.794 5.582 1.00 21.10 H new ATOM 0 HE3 LYS A 51 13.667 9.748 5.108 1.00 21.10 H new ATOM 0 HZ1 LYS A 51 13.190 7.752 4.280 1.00 40.21 H new ATOM 0 HZ2 LYS A 51 13.167 7.182 5.879 1.00 40.21 H new ATOM 0 HZ3 LYS A 51 11.718 7.639 5.120 1.00 40.21 H new ATOM 732 N LYS A 52 8.525 7.133 8.556 1.00 71.15 N ATOM 733 CA LYS A 52 7.182 7.651 8.322 1.00 30.21 C ATOM 734 C LYS A 52 6.329 7.540 9.582 1.00 24.10 C ATOM 735 O LYS A 52 5.327 8.238 9.728 1.00 33.51 O ATOM 736 CB LYS A 52 6.513 6.893 7.173 1.00 65.02 C ATOM 737 CG LYS A 52 5.225 7.535 6.689 1.00 50.31 C ATOM 738 CD LYS A 52 4.198 6.490 6.286 1.00 41.31 C ATOM 739 CE LYS A 52 3.374 6.030 7.478 1.00 12.04 C ATOM 740 NZ LYS A 52 2.364 5.006 7.092 1.00 31.15 N ATOM 0 H LYS A 52 8.663 6.169 8.253 1.00 71.15 H new ATOM 0 HA LYS A 52 7.268 8.704 8.053 1.00 30.21 H new ATOM 0 HB2 LYS A 52 7.211 6.825 6.339 1.00 65.02 H new ATOM 0 HB3 LYS A 52 6.302 5.873 7.496 1.00 65.02 H new ATOM 0 HG2 LYS A 52 4.813 8.166 7.477 1.00 50.31 H new ATOM 0 HG3 LYS A 52 5.438 8.184 5.839 1.00 50.31 H new ATOM 0 HD2 LYS A 52 3.538 6.903 5.523 1.00 41.31 H new ATOM 0 HD3 LYS A 52 4.704 5.634 5.840 1.00 41.31 H new ATOM 0 HE2 LYS A 52 4.036 5.618 8.240 1.00 12.04 H new ATOM 0 HE3 LYS A 52 2.870 6.888 7.924 1.00 12.04 H new ATOM 0 HZ1 LYS A 52 1.789 4.755 7.922 1.00 31.15 H new ATOM 0 HZ2 LYS A 52 1.748 5.390 6.347 1.00 31.15 H new ATOM 0 HZ3 LYS A 52 2.849 4.157 6.737 1.00 31.15 H new ATOM 754 N GLY A 53 6.736 6.659 10.491 1.00 61.40 N ATOM 755 CA GLY A 53 5.999 6.474 11.727 1.00 12.02 C ATOM 756 C GLY A 53 5.086 5.265 11.683 1.00 72.14 C ATOM 757 O GLY A 53 4.038 5.244 12.329 1.00 23.23 O ATOM 0 H GLY A 53 7.563 6.070 10.393 1.00 61.40 H new ATOM 0 HA2 GLY A 53 6.702 6.364 12.553 1.00 12.02 H new ATOM 0 HA3 GLY A 53 5.406 7.366 11.930 1.00 12.02 H new ATOM 761 N LYS A 54 5.482 4.254 10.916 1.00 53.50 N ATOM 762 CA LYS A 54 4.692 3.035 10.788 1.00 2.31 C ATOM 763 C LYS A 54 5.448 1.836 11.350 1.00 24.15 C ATOM 764 O LYS A 54 4.853 0.802 11.657 1.00 2.03 O ATOM 765 CB LYS A 54 4.337 2.785 9.321 1.00 55.12 C ATOM 766 CG LYS A 54 3.560 1.499 9.094 1.00 44.42 C ATOM 767 CD LYS A 54 2.535 1.656 7.984 1.00 75.11 C ATOM 768 CE LYS A 54 1.449 0.595 8.075 1.00 72.53 C ATOM 769 NZ LYS A 54 0.194 1.025 7.398 1.00 42.12 N ATOM 0 H LYS A 54 6.346 4.255 10.374 1.00 53.50 H new ATOM 0 HA LYS A 54 3.774 3.165 11.361 1.00 2.31 H new ATOM 0 HB2 LYS A 54 3.750 3.625 8.950 1.00 55.12 H new ATOM 0 HB3 LYS A 54 5.255 2.754 8.734 1.00 55.12 H new ATOM 0 HG2 LYS A 54 4.251 0.695 8.841 1.00 44.42 H new ATOM 0 HG3 LYS A 54 3.057 1.209 10.017 1.00 44.42 H new ATOM 0 HD2 LYS A 54 2.083 2.646 8.042 1.00 75.11 H new ATOM 0 HD3 LYS A 54 3.032 1.588 7.016 1.00 75.11 H new ATOM 0 HE2 LYS A 54 1.807 -0.330 7.623 1.00 72.53 H new ATOM 0 HE3 LYS A 54 1.240 0.378 9.123 1.00 72.53 H new ATOM 0 HZ1 LYS A 54 -0.594 0.994 8.076 1.00 42.12 H new ATOM 0 HZ2 LYS A 54 0.307 1.996 7.042 1.00 42.12 H new ATOM 0 HZ3 LYS A 54 -0.008 0.386 6.603 1.00 42.12 H new ATOM 783 N LEU A 55 6.762 1.981 11.485 1.00 60.43 N ATOM 784 CA LEU A 55 7.600 0.909 12.012 1.00 12.12 C ATOM 785 C LEU A 55 8.336 1.362 13.269 1.00 11.11 C ATOM 786 O LEU A 55 8.494 2.559 13.509 1.00 24.41 O ATOM 787 CB LEU A 55 8.606 0.454 10.954 1.00 4.10 C ATOM 788 CG LEU A 55 8.179 -0.730 10.087 1.00 70.53 C ATOM 789 CD1 LEU A 55 8.194 -2.018 10.896 1.00 13.33 C ATOM 790 CD2 LEU A 55 6.799 -0.487 9.494 1.00 52.11 C ATOM 0 H LEU A 55 7.270 2.830 11.237 1.00 60.43 H new ATOM 0 HA LEU A 55 6.954 0.071 12.273 1.00 12.12 H new ATOM 0 HB2 LEU A 55 8.822 1.299 10.300 1.00 4.10 H new ATOM 0 HB3 LEU A 55 9.538 0.194 11.456 1.00 4.10 H new ATOM 0 HG LEU A 55 8.892 -0.831 9.269 1.00 70.53 H new ATOM 0 HD11 LEU A 55 7.887 -2.850 10.262 1.00 13.33 H new ATOM 0 HD12 LEU A 55 9.201 -2.200 11.271 1.00 13.33 H new ATOM 0 HD13 LEU A 55 7.505 -1.928 11.736 1.00 13.33 H new ATOM 0 HD21 LEU A 55 6.512 -1.340 8.880 1.00 52.11 H new ATOM 0 HD22 LEU A 55 6.075 -0.359 10.298 1.00 52.11 H new ATOM 0 HD23 LEU A 55 6.821 0.412 8.878 1.00 52.11 H new ATOM 802 N GLN A 56 8.785 0.397 14.066 1.00 54.52 N ATOM 803 CA GLN A 56 9.505 0.698 15.297 1.00 5.01 C ATOM 804 C GLN A 56 10.602 -0.331 15.551 1.00 61.11 C ATOM 805 O GLN A 56 10.478 -1.494 15.166 1.00 44.01 O ATOM 806 CB GLN A 56 8.539 0.734 16.483 1.00 45.34 C ATOM 807 CG GLN A 56 7.847 2.076 16.662 1.00 22.34 C ATOM 808 CD GLN A 56 8.827 3.224 16.801 1.00 51.21 C ATOM 809 OE1 GLN A 56 9.876 3.088 17.431 1.00 60.10 O ATOM 810 NE2 GLN A 56 8.489 4.365 16.211 1.00 44.00 N ATOM 0 H GLN A 56 8.663 -0.599 13.881 1.00 54.52 H new ATOM 0 HA GLN A 56 9.969 1.678 15.186 1.00 5.01 H new ATOM 0 HB2 GLN A 56 7.784 -0.040 16.350 1.00 45.34 H new ATOM 0 HB3 GLN A 56 9.086 0.492 17.394 1.00 45.34 H new ATOM 0 HG2 GLN A 56 7.195 2.261 15.808 1.00 22.34 H new ATOM 0 HG3 GLN A 56 7.211 2.037 17.546 1.00 22.34 H new ATOM 0 HE21 GLN A 56 7.610 4.433 15.699 1.00 44.00 H new ATOM 0 HE22 GLN A 56 9.109 5.173 16.270 1.00 44.00 H new ATOM 819 N LYS A 57 11.676 0.104 16.201 1.00 11.12 N ATOM 820 CA LYS A 57 12.795 -0.779 16.508 1.00 2.50 C ATOM 821 C LYS A 57 13.045 -0.838 18.012 1.00 50.04 C ATOM 822 O LYS A 57 13.640 0.072 18.587 1.00 42.41 O ATOM 823 CB LYS A 57 14.059 -0.302 15.789 1.00 62.12 C ATOM 824 CG LYS A 57 13.894 -0.182 14.284 1.00 52.13 C ATOM 825 CD LYS A 57 15.214 0.137 13.601 1.00 34.34 C ATOM 826 CE LYS A 57 15.060 1.259 12.587 1.00 53.42 C ATOM 827 NZ LYS A 57 14.130 0.888 11.485 1.00 73.52 N ATOM 0 H LYS A 57 11.795 1.064 16.526 1.00 11.12 H new ATOM 0 HA LYS A 57 12.542 -1.780 16.160 1.00 2.50 H new ATOM 0 HB2 LYS A 57 14.352 0.667 16.192 1.00 62.12 H new ATOM 0 HB3 LYS A 57 14.872 -0.996 16.003 1.00 62.12 H new ATOM 0 HG2 LYS A 57 13.493 -1.114 13.886 1.00 52.13 H new ATOM 0 HG3 LYS A 57 13.168 0.599 14.058 1.00 52.13 H new ATOM 0 HD2 LYS A 57 15.953 0.421 14.350 1.00 34.34 H new ATOM 0 HD3 LYS A 57 15.592 -0.756 13.103 1.00 34.34 H new ATOM 0 HE2 LYS A 57 14.690 2.153 13.089 1.00 53.42 H new ATOM 0 HE3 LYS A 57 16.036 1.508 12.170 1.00 53.42 H new ATOM 0 HZ1 LYS A 57 13.826 1.747 10.983 1.00 73.52 H new ATOM 0 HZ2 LYS A 57 14.615 0.252 10.820 1.00 73.52 H new ATOM 0 HZ3 LYS A 57 13.298 0.406 11.881 1.00 73.52 H new ATOM 841 N GLU A 58 12.587 -1.916 18.641 1.00 43.21 N ATOM 842 CA GLU A 58 12.763 -2.093 20.078 1.00 53.33 C ATOM 843 C GLU A 58 14.233 -2.310 20.424 1.00 50.33 C ATOM 844 O GLU A 58 14.703 -3.445 20.499 1.00 12.41 O ATOM 845 CB GLU A 58 11.931 -3.277 20.573 1.00 35.25 C ATOM 846 CG GLU A 58 11.282 -3.041 21.927 1.00 55.01 C ATOM 847 CD GLU A 58 10.246 -4.094 22.269 1.00 32.31 C ATOM 848 OE1 GLU A 58 9.727 -4.742 21.336 1.00 22.42 O ATOM 849 OE2 GLU A 58 9.954 -4.270 23.471 1.00 62.43 O ATOM 0 H GLU A 58 12.092 -2.679 18.179 1.00 43.21 H new ATOM 0 HA GLU A 58 12.422 -1.185 20.575 1.00 53.33 H new ATOM 0 HB2 GLU A 58 11.154 -3.496 19.840 1.00 35.25 H new ATOM 0 HB3 GLU A 58 12.569 -4.159 20.634 1.00 35.25 H new ATOM 0 HG2 GLU A 58 12.052 -3.031 22.698 1.00 55.01 H new ATOM 0 HG3 GLU A 58 10.811 -2.058 21.934 1.00 55.01 H new ATOM 856 N ALA A 59 14.954 -1.213 20.632 1.00 12.24 N ATOM 857 CA ALA A 59 16.370 -1.282 20.972 1.00 74.23 C ATOM 858 C ALA A 59 16.578 -1.189 22.479 1.00 1.44 C ATOM 859 O ALA A 59 17.009 -0.157 22.993 1.00 33.25 O ATOM 860 CB ALA A 59 17.137 -0.177 20.261 1.00 24.42 C ATOM 0 H ALA A 59 14.581 -0.266 20.571 1.00 12.24 H new ATOM 0 HA ALA A 59 16.752 -2.247 20.639 1.00 74.23 H new ATOM 0 HB1 ALA A 59 18.193 -0.240 20.524 1.00 24.42 H new ATOM 0 HB2 ALA A 59 17.024 -0.291 19.183 1.00 24.42 H new ATOM 0 HB3 ALA A 59 16.744 0.793 20.566 1.00 24.42 H new ATOM 866 N GLY A 60 16.269 -2.273 23.184 1.00 71.34 N ATOM 867 CA GLY A 60 16.428 -2.292 24.626 1.00 45.21 C ATOM 868 C GLY A 60 16.592 -3.696 25.173 1.00 4.22 C ATOM 869 O GLY A 60 17.354 -4.497 24.631 1.00 73.54 O ATOM 0 H GLY A 60 15.911 -3.139 22.781 1.00 71.34 H new ATOM 0 HA2 GLY A 60 17.298 -1.695 24.900 1.00 45.21 H new ATOM 0 HA3 GLY A 60 15.560 -1.824 25.090 1.00 45.21 H new ATOM 873 N THR A 61 15.878 -3.996 26.253 1.00 14.43 N ATOM 874 CA THR A 61 15.949 -5.311 26.876 1.00 23.23 C ATOM 875 C THR A 61 15.564 -6.408 25.891 1.00 73.24 C ATOM 876 O THR A 61 16.356 -7.294 25.569 1.00 1.11 O ATOM 877 CB THR A 61 15.031 -5.399 28.110 1.00 62.40 C ATOM 878 OG1 THR A 61 15.732 -4.951 29.275 1.00 22.14 O ATOM 879 CG2 THR A 61 14.545 -6.825 28.322 1.00 73.13 C ATOM 0 H THR A 61 15.243 -3.345 26.715 1.00 14.43 H new ATOM 0 HA THR A 61 16.983 -5.456 27.191 1.00 23.23 H new ATOM 0 HB THR A 61 14.166 -4.759 27.938 1.00 62.40 H new ATOM 0 HG1 THR A 61 15.141 -5.008 30.055 1.00 22.14 H new ATOM 0 HG21 THR A 61 13.899 -6.863 29.199 1.00 73.13 H new ATOM 0 HG22 THR A 61 13.987 -7.153 27.445 1.00 73.13 H new ATOM 0 HG23 THR A 61 15.401 -7.482 28.474 1.00 73.13 H new ATOM 887 N PRO A 62 14.318 -6.350 25.397 1.00 33.33 N ATOM 888 CA PRO A 62 13.799 -7.331 24.439 1.00 23.33 C ATOM 889 C PRO A 62 14.453 -7.204 23.068 1.00 43.33 C ATOM 890 O PRO A 62 14.207 -6.256 22.321 1.00 11.05 O ATOM 891 CB PRO A 62 12.309 -6.991 24.355 1.00 62.32 C ATOM 892 CG PRO A 62 12.227 -5.551 24.728 1.00 24.42 C ATOM 893 CD PRO A 62 13.319 -5.322 25.736 1.00 23.43 C ATOM 0 HA PRO A 62 13.999 -8.355 24.755 1.00 23.33 H new ATOM 0 HB2 PRO A 62 11.920 -7.163 23.351 1.00 62.32 H new ATOM 0 HB3 PRO A 62 11.723 -7.610 25.034 1.00 62.32 H new ATOM 0 HG2 PRO A 62 12.362 -4.913 23.854 1.00 24.42 H new ATOM 0 HG3 PRO A 62 11.251 -5.312 25.149 1.00 24.42 H new ATOM 0 HD2 PRO A 62 13.734 -4.317 25.657 1.00 23.43 H new ATOM 0 HD3 PRO A 62 12.954 -5.437 26.757 1.00 23.43 H new ATOM 901 N PRO A 63 15.307 -8.180 22.725 1.00 1.13 N ATOM 902 CA PRO A 63 16.013 -8.199 21.441 1.00 63.32 C ATOM 903 C PRO A 63 15.077 -8.473 20.269 1.00 42.23 C ATOM 904 O PRO A 63 14.911 -9.618 19.847 1.00 23.45 O ATOM 905 CB PRO A 63 17.015 -9.345 21.604 1.00 31.40 C ATOM 906 CG PRO A 63 16.404 -10.240 22.627 1.00 53.23 C ATOM 907 CD PRO A 63 15.648 -9.340 23.565 1.00 24.14 C ATOM 0 HA PRO A 63 16.476 -7.238 21.216 1.00 63.32 H new ATOM 0 HB2 PRO A 63 17.172 -9.870 20.662 1.00 31.40 H new ATOM 0 HB3 PRO A 63 17.988 -8.977 21.930 1.00 31.40 H new ATOM 0 HG2 PRO A 63 15.738 -10.967 22.162 1.00 53.23 H new ATOM 0 HG3 PRO A 63 17.170 -10.804 23.160 1.00 53.23 H new ATOM 0 HD2 PRO A 63 14.756 -9.828 23.958 1.00 24.14 H new ATOM 0 HD3 PRO A 63 16.256 -9.051 24.422 1.00 24.14 H new ATOM 915 N LEU A 64 14.468 -7.415 19.745 1.00 14.02 N ATOM 916 CA LEU A 64 13.548 -7.541 18.620 1.00 33.10 C ATOM 917 C LEU A 64 13.041 -6.173 18.175 1.00 12.01 C ATOM 918 O LEU A 64 13.383 -5.150 18.769 1.00 72.40 O ATOM 919 CB LEU A 64 12.367 -8.437 18.999 1.00 12.51 C ATOM 920 CG LEU A 64 11.149 -7.726 19.590 1.00 34.35 C ATOM 921 CD1 LEU A 64 10.059 -8.731 19.932 1.00 10.42 C ATOM 922 CD2 LEU A 64 11.544 -6.926 20.823 1.00 41.33 C ATOM 0 H LEU A 64 14.595 -6.460 20.081 1.00 14.02 H new ATOM 0 HA LEU A 64 14.089 -7.995 17.790 1.00 33.10 H new ATOM 0 HB2 LEU A 64 12.049 -8.981 18.110 1.00 12.51 H new ATOM 0 HB3 LEU A 64 12.715 -9.178 19.719 1.00 12.51 H new ATOM 0 HG LEU A 64 10.758 -7.035 18.843 1.00 34.35 H new ATOM 0 HD11 LEU A 64 9.200 -8.207 20.351 1.00 10.42 H new ATOM 0 HD12 LEU A 64 9.756 -9.260 19.029 1.00 10.42 H new ATOM 0 HD13 LEU A 64 10.439 -9.446 20.661 1.00 10.42 H new ATOM 0 HD21 LEU A 64 10.665 -6.427 21.230 1.00 41.33 H new ATOM 0 HD22 LEU A 64 11.960 -7.597 21.574 1.00 41.33 H new ATOM 0 HD23 LEU A 64 12.290 -6.180 20.549 1.00 41.33 H new ATOM 934 N TRP A 65 12.223 -6.163 17.129 1.00 50.32 N ATOM 935 CA TRP A 65 11.667 -4.920 16.606 1.00 51.12 C ATOM 936 C TRP A 65 10.178 -4.815 16.919 1.00 25.13 C ATOM 937 O TRP A 65 9.563 -5.773 17.388 1.00 63.10 O ATOM 938 CB TRP A 65 11.890 -4.833 15.095 1.00 31.41 C ATOM 939 CG TRP A 65 13.239 -5.325 14.665 1.00 74.34 C ATOM 940 CD1 TRP A 65 13.501 -6.281 13.725 1.00 71.01 C ATOM 941 CD2 TRP A 65 14.509 -4.887 15.159 1.00 13.12 C ATOM 942 NE1 TRP A 65 14.858 -6.463 13.606 1.00 74.23 N ATOM 943 CE2 TRP A 65 15.498 -5.619 14.474 1.00 31.31 C ATOM 944 CE3 TRP A 65 14.907 -3.946 16.112 1.00 13.24 C ATOM 945 CZ2 TRP A 65 16.857 -5.439 14.714 1.00 4.05 C ATOM 946 CZ3 TRP A 65 16.256 -3.768 16.350 1.00 23.31 C ATOM 947 CH2 TRP A 65 17.219 -4.511 15.653 1.00 34.11 C ATOM 0 H TRP A 65 11.930 -7.001 16.626 1.00 50.32 H new ATOM 0 HA TRP A 65 12.181 -4.090 17.091 1.00 51.12 H new ATOM 0 HB2 TRP A 65 11.120 -5.414 14.587 1.00 31.41 H new ATOM 0 HB3 TRP A 65 11.770 -3.798 14.776 1.00 31.41 H new ATOM 0 HD1 TRP A 65 12.752 -6.815 13.159 1.00 71.01 H new ATOM 0 HE1 TRP A 65 15.315 -7.120 12.974 1.00 74.23 H new ATOM 0 HE3 TRP A 65 14.173 -3.368 16.653 1.00 13.24 H new ATOM 0 HZ2 TRP A 65 17.600 -6.011 14.178 1.00 4.05 H new ATOM 0 HZ3 TRP A 65 16.574 -3.044 17.086 1.00 23.31 H new ATOM 0 HH2 TRP A 65 18.266 -4.348 15.861 1.00 34.11 H new ATOM 958 N LYS A 66 9.604 -3.646 16.658 1.00 41.13 N ATOM 959 CA LYS A 66 8.187 -3.416 16.910 1.00 14.34 C ATOM 960 C LYS A 66 7.499 -2.844 15.674 1.00 24.23 C ATOM 961 O LYS A 66 8.159 -2.467 14.705 1.00 34.10 O ATOM 962 CB LYS A 66 8.007 -2.462 18.094 1.00 73.13 C ATOM 963 CG LYS A 66 6.787 -2.772 18.945 1.00 65.12 C ATOM 964 CD LYS A 66 7.172 -3.482 20.232 1.00 30.10 C ATOM 965 CE LYS A 66 7.709 -2.506 21.268 1.00 62.33 C ATOM 966 NZ LYS A 66 7.424 -2.960 22.657 1.00 3.23 N ATOM 0 H LYS A 66 10.099 -2.842 16.272 1.00 41.13 H new ATOM 0 HA LYS A 66 7.726 -4.374 17.149 1.00 14.34 H new ATOM 0 HB2 LYS A 66 8.897 -2.503 18.722 1.00 73.13 H new ATOM 0 HB3 LYS A 66 7.928 -1.442 17.719 1.00 73.13 H new ATOM 0 HG2 LYS A 66 6.262 -1.846 19.182 1.00 65.12 H new ATOM 0 HG3 LYS A 66 6.095 -3.394 18.378 1.00 65.12 H new ATOM 0 HD2 LYS A 66 6.303 -4.002 20.636 1.00 30.10 H new ATOM 0 HD3 LYS A 66 7.926 -4.240 20.019 1.00 30.10 H new ATOM 0 HE2 LYS A 66 8.785 -2.392 21.137 1.00 62.33 H new ATOM 0 HE3 LYS A 66 7.263 -1.524 21.108 1.00 62.33 H new ATOM 0 HZ1 LYS A 66 8.205 -2.676 23.282 1.00 3.23 H new ATOM 0 HZ2 LYS A 66 6.539 -2.526 22.989 1.00 3.23 H new ATOM 0 HZ3 LYS A 66 7.328 -3.995 22.671 1.00 3.23 H new ATOM 980 N ILE A 67 6.173 -2.782 15.716 1.00 32.11 N ATOM 981 CA ILE A 67 5.398 -2.254 14.600 1.00 12.03 C ATOM 982 C ILE A 67 4.608 -1.018 15.016 1.00 15.11 C ATOM 983 O ILE A 67 4.530 -0.687 16.199 1.00 74.41 O ATOM 984 CB ILE A 67 4.424 -3.308 14.042 1.00 32.53 C ATOM 985 CG1 ILE A 67 3.125 -3.314 14.852 1.00 64.13 C ATOM 986 CG2 ILE A 67 5.069 -4.686 14.057 1.00 64.02 C ATOM 987 CD1 ILE A 67 3.335 -3.563 16.329 1.00 64.31 C ATOM 0 H ILE A 67 5.613 -3.091 16.510 1.00 32.11 H new ATOM 0 HA ILE A 67 6.111 -1.982 13.822 1.00 12.03 H new ATOM 0 HB ILE A 67 4.186 -3.050 13.010 1.00 32.53 H new ATOM 0 HG12 ILE A 67 2.620 -2.357 14.721 1.00 64.13 H new ATOM 0 HG13 ILE A 67 2.461 -4.081 14.453 1.00 64.13 H new ATOM 0 HG21 ILE A 67 4.368 -5.420 13.660 1.00 64.02 H new ATOM 0 HG22 ILE A 67 5.969 -4.673 13.442 1.00 64.02 H new ATOM 0 HG23 ILE A 67 5.333 -4.953 15.080 1.00 64.02 H new ATOM 0 HD11 ILE A 67 2.372 -3.554 16.840 1.00 64.31 H new ATOM 0 HD12 ILE A 67 3.811 -4.533 16.470 1.00 64.31 H new ATOM 0 HD13 ILE A 67 3.973 -2.782 16.743 1.00 64.31 H new ATOM 999 N ALA A 68 4.021 -0.340 14.035 1.00 1.42 N ATOM 1000 CA ALA A 68 3.233 0.858 14.299 1.00 22.13 C ATOM 1001 C ALA A 68 2.191 1.081 13.209 1.00 35.50 C ATOM 1002 O ALA A 68 1.131 1.657 13.458 1.00 1.24 O ATOM 1003 CB ALA A 68 4.142 2.072 14.419 1.00 42.12 C ATOM 0 H ALA A 68 4.076 -0.600 13.050 1.00 1.42 H new ATOM 0 HA ALA A 68 2.708 0.716 15.244 1.00 22.13 H new ATOM 0 HB1 ALA A 68 3.540 2.959 14.616 1.00 42.12 H new ATOM 0 HB2 ALA A 68 4.845 1.921 15.238 1.00 42.12 H new ATOM 0 HB3 ALA A 68 4.693 2.207 13.489 1.00 42.12 H new TER 1009 ALA A 68