USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 423 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 21 ASN : amide:sc= -0.451 K(o=-1.2,f=-6.9!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.724 F(o=-2.8,f=-1.2) USER MOD Set 2.1: A 39 SER OG : rot -100:sc= 1.66 USER MOD Set 2.2: A 40 GLN : amide:sc= 1.49 K(o=3.9,f=0.2) USER MOD Set 2.3: A 43 ASN : amide:sc= 0.705 K(o=3.9,f=1.5) USER MOD Set 3.1: A 23 ASN :FLIP amide:sc= -0.384 X(o=-5.1,f=-4.9) USER MOD Set 3.2: A 26 GLN :FLIP amide:sc= -4.63! C(o=-7.1!,f=-4.9!) USER MOD Set 3.3: A 55 GLN :FLIP amide:sc= 0.16 F(o=-7.1!,f=-4.9) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -148:sc= 0 (180deg=-0.528) USER MOD Single : A 11 ASN : amide:sc= 0.17 X(o=0.17,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0353 K(o=-0.035,f=-6!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= 1.71 (180deg=-1.89) USER MOD Single : A 33 SER OG : rot -24:sc= 1.02 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -89:sc= 0.497 USER MOD Single : A 49 LYS NZ :NH3+ 141:sc= 1.21 (180deg=0.249) USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 0.658 (180deg=0.567) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 7 1.349 -10.753 -10.172 1.00 0.00 N ATOM 100 CA LYS A 7 0.817 -11.718 -9.201 1.00 0.00 C ATOM 101 C LYS A 7 1.339 -11.452 -7.784 1.00 0.00 C ATOM 102 O LYS A 7 0.599 -11.609 -6.809 1.00 0.00 O ATOM 103 CB LYS A 7 1.193 -13.150 -9.623 1.00 0.00 C ATOM 104 CG LYS A 7 0.245 -13.652 -10.729 1.00 0.00 C ATOM 105 CD LYS A 7 0.615 -13.022 -12.082 1.00 0.00 C ATOM 106 CE LYS A 7 -0.254 -13.630 -13.187 1.00 0.00 C ATOM 107 NZ LYS A 7 0.143 -13.056 -14.505 1.00 0.00 N ATOM 0 HA LYS A 7 -0.267 -11.604 -9.188 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.222 -13.172 -9.980 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.141 -13.815 -8.761 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.302 -14.738 -10.799 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.785 -13.402 -10.474 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.470 -11.942 -12.044 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.669 -13.194 -12.298 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.138 -14.714 -13.201 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.306 -13.425 -12.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.447 -13.469 -15.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.011 -12.025 -14.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.143 -13.274 -14.692 1.00 0.00 H new ATOM 121 N GLU A 8 2.612 -11.067 -7.680 1.00 0.00 N ATOM 122 CA GLU A 8 3.236 -10.797 -6.378 1.00 0.00 C ATOM 123 C GLU A 8 2.535 -9.648 -5.649 1.00 0.00 C ATOM 124 O GLU A 8 2.500 -9.618 -4.416 1.00 0.00 O ATOM 125 CB GLU A 8 4.723 -10.448 -6.573 1.00 0.00 C ATOM 126 CG GLU A 8 5.496 -11.654 -7.146 1.00 0.00 C ATOM 127 CD GLU A 8 5.394 -12.875 -6.219 1.00 0.00 C ATOM 128 OE1 GLU A 8 5.750 -12.751 -5.056 1.00 0.00 O ATOM 129 OE2 GLU A 8 4.962 -13.918 -6.687 1.00 0.00 O ATOM 0 H GLU A 8 3.232 -10.935 -8.479 1.00 0.00 H new ATOM 0 HA GLU A 8 3.142 -11.696 -5.770 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.816 -9.596 -7.247 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.160 -10.150 -5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.101 -11.908 -8.130 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.543 -11.385 -7.283 1.00 0.00 H new ATOM 136 N MET A 9 1.992 -8.705 -6.422 1.00 0.00 N ATOM 137 CA MET A 9 1.300 -7.538 -5.861 1.00 0.00 C ATOM 138 C MET A 9 0.136 -7.961 -4.964 1.00 0.00 C ATOM 139 O MET A 9 -0.205 -7.250 -4.018 1.00 0.00 O ATOM 140 CB MET A 9 0.792 -6.639 -6.996 1.00 0.00 C ATOM 141 CG MET A 9 1.988 -6.151 -7.822 1.00 0.00 C ATOM 142 SD MET A 9 1.416 -5.146 -9.211 1.00 0.00 S ATOM 143 CE MET A 9 3.046 -4.877 -9.948 1.00 0.00 C ATOM 0 H MET A 9 2.017 -8.725 -7.441 1.00 0.00 H new ATOM 0 HA MET A 9 2.010 -6.982 -5.249 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.097 -7.190 -7.630 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.246 -5.789 -6.587 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.660 -5.567 -7.193 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.557 -7.004 -8.191 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.071 -3.900 -10.430 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.808 -4.917 -9.170 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.243 -5.652 -10.689 1.00 0.00 H new ATOM 153 N ARG A 10 -0.466 -9.123 -5.262 1.00 0.00 N ATOM 154 CA ARG A 10 -1.594 -9.638 -4.467 1.00 0.00 C ATOM 155 C ARG A 10 -1.204 -9.776 -2.988 1.00 0.00 C ATOM 156 O ARG A 10 -2.034 -9.577 -2.098 1.00 0.00 O ATOM 157 CB ARG A 10 -2.043 -11.005 -5.008 1.00 0.00 C ATOM 158 CG ARG A 10 -2.586 -10.855 -6.440 1.00 0.00 C ATOM 159 CD ARG A 10 -3.112 -12.207 -6.941 1.00 0.00 C ATOM 160 NE ARG A 10 -3.455 -12.120 -8.363 1.00 0.00 N ATOM 161 CZ ARG A 10 -3.901 -13.175 -9.050 1.00 0.00 C ATOM 162 NH1 ARG A 10 -4.051 -14.336 -8.471 1.00 0.00 N ATOM 163 NH2 ARG A 10 -4.190 -13.044 -10.313 1.00 0.00 N ATOM 0 H ARG A 10 -0.194 -9.721 -6.042 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.416 -8.927 -4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.204 -11.701 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.813 -11.426 -4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.385 -10.114 -6.460 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.799 -10.493 -7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.357 -12.979 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.990 -12.500 -6.365 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.350 -11.226 -8.843 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.827 -14.445 -7.482 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.393 -15.133 -9.008 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.075 -12.140 -10.771 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.531 -13.845 -10.844 1.00 0.00 H new ATOM 177 N ASN A 11 0.068 -10.110 -2.748 1.00 0.00 N ATOM 178 CA ASN A 11 0.584 -10.267 -1.385 1.00 0.00 C ATOM 179 C ASN A 11 0.479 -8.954 -0.600 1.00 0.00 C ATOM 180 O ASN A 11 0.298 -8.970 0.620 1.00 0.00 O ATOM 181 CB ASN A 11 2.050 -10.724 -1.429 1.00 0.00 C ATOM 182 CG ASN A 11 2.160 -12.100 -2.089 1.00 0.00 C ATOM 183 OD1 ASN A 11 1.590 -13.074 -1.600 1.00 0.00 O ATOM 184 ND2 ASN A 11 2.859 -12.233 -3.182 1.00 0.00 N ATOM 0 H ASN A 11 0.759 -10.277 -3.480 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.020 -11.021 -0.880 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.647 -9.999 -1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.455 -10.765 -0.418 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.933 -13.145 -3.632 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.331 -11.425 -3.587 1.00 0.00 H new ATOM 191 N ALA A 12 0.606 -7.823 -1.312 1.00 0.00 N ATOM 192 CA ALA A 12 0.539 -6.494 -0.686 1.00 0.00 C ATOM 193 C ALA A 12 -0.307 -5.536 -1.532 1.00 0.00 C ATOM 194 O ALA A 12 0.184 -4.962 -2.511 1.00 0.00 O ATOM 195 CB ALA A 12 1.961 -5.931 -0.531 1.00 0.00 C ATOM 0 H ALA A 12 0.756 -7.803 -2.321 1.00 0.00 H new ATOM 0 HA ALA A 12 0.071 -6.592 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.914 -4.946 -0.067 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.551 -6.600 0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.428 -5.848 -1.512 1.00 0.00 H new ATOM 201 N TYR A 13 -1.581 -5.367 -1.151 1.00 0.00 N ATOM 202 CA TYR A 13 -2.482 -4.474 -1.886 1.00 0.00 C ATOM 203 C TYR A 13 -3.678 -4.043 -1.019 1.00 0.00 C ATOM 204 O TYR A 13 -3.659 -2.958 -0.431 1.00 0.00 O ATOM 205 CB TYR A 13 -2.965 -5.175 -3.172 1.00 0.00 C ATOM 206 CG TYR A 13 -3.789 -4.216 -4.012 1.00 0.00 C ATOM 207 CD1 TYR A 13 -3.149 -3.310 -4.869 1.00 0.00 C ATOM 208 CD2 TYR A 13 -5.191 -4.238 -3.941 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.907 -2.429 -5.651 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.946 -3.354 -4.722 1.00 0.00 C ATOM 211 CZ TYR A 13 -5.303 -2.450 -5.576 1.00 0.00 C ATOM 212 OH TYR A 13 -6.048 -1.582 -6.347 1.00 0.00 O ATOM 0 H TYR A 13 -2.005 -5.831 -0.348 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.933 -3.571 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.109 -5.529 -3.746 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.561 -6.051 -2.916 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.071 -3.291 -4.926 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.687 -4.937 -3.284 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.413 -1.733 -6.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.024 -3.370 -4.665 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.002 -1.728 -6.176 1.00 0.00 H new ATOM 222 N TRP A 14 -4.717 -4.889 -0.964 1.00 0.00 N ATOM 223 CA TRP A 14 -5.926 -4.583 -0.190 1.00 0.00 C ATOM 224 C TRP A 14 -5.613 -4.360 1.288 1.00 0.00 C ATOM 225 O TRP A 14 -6.346 -3.638 1.973 1.00 0.00 O ATOM 226 CB TRP A 14 -6.964 -5.707 -0.341 1.00 0.00 C ATOM 227 CG TRP A 14 -6.395 -7.014 0.129 1.00 0.00 C ATOM 228 CD1 TRP A 14 -6.273 -7.393 1.424 1.00 0.00 C ATOM 229 CD2 TRP A 14 -5.883 -8.119 -0.670 1.00 0.00 C ATOM 230 NE1 TRP A 14 -5.713 -8.657 1.467 1.00 0.00 N ATOM 231 CE2 TRP A 14 -5.456 -9.147 0.203 1.00 0.00 C ATOM 232 CE3 TRP A 14 -5.748 -8.327 -2.055 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -4.915 -10.339 -0.280 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -5.203 -9.525 -2.545 1.00 0.00 C ATOM 235 CH2 TRP A 14 -4.787 -10.529 -1.658 1.00 0.00 C ATOM 0 H TRP A 14 -4.743 -5.788 -1.445 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.339 -3.657 -0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.858 -5.465 0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.269 -5.791 -1.384 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.565 -6.805 2.282 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.514 -9.165 2.329 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -6.066 -7.560 -2.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.597 -11.110 0.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.104 -9.674 -3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -4.368 -11.448 -2.040 1.00 0.00 H new ATOM 246 N GLU A 15 -4.528 -4.975 1.779 1.00 0.00 N ATOM 247 CA GLU A 15 -4.139 -4.825 3.184 1.00 0.00 C ATOM 248 C GLU A 15 -3.958 -3.345 3.534 1.00 0.00 C ATOM 249 O GLU A 15 -4.317 -2.918 4.627 1.00 0.00 O ATOM 250 CB GLU A 15 -2.836 -5.591 3.469 1.00 0.00 C ATOM 251 CG GLU A 15 -2.534 -5.566 4.987 1.00 0.00 C ATOM 252 CD GLU A 15 -1.198 -6.256 5.332 1.00 0.00 C ATOM 253 OE1 GLU A 15 -0.595 -6.866 4.455 1.00 0.00 O ATOM 254 OE2 GLU A 15 -0.794 -6.160 6.480 1.00 0.00 O ATOM 0 H GLU A 15 -3.912 -5.574 1.230 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.934 -5.241 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.926 -6.621 3.124 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.011 -5.141 2.917 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.506 -4.532 5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.344 -6.059 5.524 1.00 0.00 H new ATOM 261 N ILE A 16 -3.417 -2.569 2.589 1.00 0.00 N ATOM 262 CA ILE A 16 -3.211 -1.133 2.811 1.00 0.00 C ATOM 263 C ILE A 16 -4.556 -0.428 2.989 1.00 0.00 C ATOM 264 O ILE A 16 -4.730 0.380 3.906 1.00 0.00 O ATOM 265 CB ILE A 16 -2.447 -0.515 1.620 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.060 -1.175 1.498 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.287 1.006 1.823 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.374 -0.728 0.202 1.00 0.00 C ATOM 0 H ILE A 16 -3.117 -2.905 1.674 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.620 -1.001 3.718 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.013 -0.690 0.705 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.444 -0.905 2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.163 -2.260 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.747 1.431 0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.271 1.469 1.895 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.730 1.194 2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.605 -1.201 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.985 -1.020 -0.652 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.254 0.355 0.209 1.00 0.00 H new ATOM 280 N ALA A 17 -5.498 -0.739 2.101 1.00 0.00 N ATOM 281 CA ALA A 17 -6.827 -0.134 2.155 1.00 0.00 C ATOM 282 C ALA A 17 -7.546 -0.520 3.453 1.00 0.00 C ATOM 283 O ALA A 17 -8.453 0.188 3.898 1.00 0.00 O ATOM 284 CB ALA A 17 -7.653 -0.589 0.946 1.00 0.00 C ATOM 0 H ALA A 17 -5.367 -1.404 1.338 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.716 0.950 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.643 -0.135 0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.154 -0.281 0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.750 -1.675 0.960 1.00 0.00 H new ATOM 290 N LEU A 18 -7.142 -1.655 4.038 1.00 0.00 N ATOM 291 CA LEU A 18 -7.752 -2.159 5.275 1.00 0.00 C ATOM 292 C LEU A 18 -7.641 -1.129 6.410 1.00 0.00 C ATOM 293 O LEU A 18 -8.612 -0.908 7.140 1.00 0.00 O ATOM 294 CB LEU A 18 -7.058 -3.479 5.682 1.00 0.00 C ATOM 295 CG LEU A 18 -8.040 -4.447 6.382 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.640 -3.803 7.639 1.00 0.00 C ATOM 297 CD2 LEU A 18 -9.167 -4.851 5.414 1.00 0.00 C ATOM 0 H LEU A 18 -6.393 -2.243 3.673 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.812 -2.340 5.095 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.642 -3.960 4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.224 -3.261 6.349 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.486 -5.337 6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.327 -4.503 8.114 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.840 -3.551 8.336 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.179 -2.897 7.362 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.852 -5.533 5.918 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.709 -3.961 5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.738 -5.346 4.543 1.00 0.00 H new ATOM 309 N LEU A 19 -6.467 -0.495 6.551 1.00 0.00 N ATOM 310 CA LEU A 19 -6.275 0.509 7.606 1.00 0.00 C ATOM 311 C LEU A 19 -7.196 1.716 7.345 1.00 0.00 C ATOM 312 O LEU A 19 -7.103 2.336 6.284 1.00 0.00 O ATOM 313 CB LEU A 19 -4.811 0.979 7.641 1.00 0.00 C ATOM 314 CG LEU A 19 -3.821 -0.172 7.989 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.391 -1.121 9.054 1.00 0.00 C ATOM 316 CD2 LEU A 19 -3.481 -0.982 6.736 1.00 0.00 C ATOM 0 H LEU A 19 -5.651 -0.656 5.960 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.523 0.058 8.567 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.545 1.401 6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.707 1.777 8.376 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.922 0.296 8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.667 -1.908 9.265 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.596 -0.562 9.967 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.315 -1.567 8.686 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.788 -1.782 6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.393 -1.412 6.322 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.019 -0.329 5.995 1.00 0.00 H new ATOM 328 N PRO A 20 -8.090 2.042 8.271 1.00 0.00 N ATOM 329 CA PRO A 20 -9.066 3.174 8.120 1.00 0.00 C ATOM 330 C PRO A 20 -8.567 4.546 8.600 1.00 0.00 C ATOM 331 O PRO A 20 -9.157 5.569 8.243 1.00 0.00 O ATOM 332 CB PRO A 20 -10.218 2.705 9.004 1.00 0.00 C ATOM 333 CG PRO A 20 -9.540 2.035 10.153 1.00 0.00 C ATOM 334 CD PRO A 20 -8.284 1.369 9.578 1.00 0.00 C ATOM 0 HA PRO A 20 -9.298 3.352 7.070 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.833 3.542 9.336 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.875 2.017 8.472 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.278 2.758 10.926 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.195 1.297 10.615 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.423 1.509 10.231 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.421 0.294 9.458 1.00 0.00 H new ATOM 342 N ASN A 21 -7.526 4.566 9.443 1.00 0.00 N ATOM 343 CA ASN A 21 -7.023 5.827 10.004 1.00 0.00 C ATOM 344 C ASN A 21 -6.019 6.537 9.092 1.00 0.00 C ATOM 345 O ASN A 21 -5.569 7.640 9.421 1.00 0.00 O ATOM 346 CB ASN A 21 -6.390 5.554 11.378 1.00 0.00 C ATOM 347 CG ASN A 21 -5.280 4.511 11.268 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.910 4.097 10.167 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.734 4.049 12.356 1.00 0.00 N ATOM 0 H ASN A 21 -7.021 3.734 9.749 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.875 6.499 10.102 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.986 6.480 11.787 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.154 5.206 12.073 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.999 3.344 12.298 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.041 4.392 13.266 1.00 0.00 H new ATOM 356 N LEU A 22 -5.683 5.938 7.942 1.00 0.00 N ATOM 357 CA LEU A 22 -4.748 6.590 7.020 1.00 0.00 C ATOM 358 C LEU A 22 -5.452 7.732 6.308 1.00 0.00 C ATOM 359 O LEU A 22 -6.561 7.555 5.793 1.00 0.00 O ATOM 360 CB LEU A 22 -4.207 5.621 5.954 1.00 0.00 C ATOM 361 CG LEU A 22 -3.421 4.469 6.588 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.345 3.300 5.594 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.994 4.936 6.905 1.00 0.00 C ATOM 0 H LEU A 22 -6.033 5.030 7.635 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.909 6.951 7.616 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.036 5.220 5.372 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.564 6.163 5.261 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.921 4.152 7.504 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.786 2.478 6.041 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.353 2.964 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.842 3.628 4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.435 4.116 7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.501 5.249 5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.032 5.775 7.600 1.00 0.00 H new ATOM 375 N ASN A 23 -4.796 8.898 6.272 1.00 0.00 N ATOM 376 CA ASN A 23 -5.367 10.078 5.596 1.00 0.00 C ATOM 377 C ASN A 23 -5.743 9.720 4.151 1.00 0.00 C ATOM 378 O ASN A 23 -5.048 8.932 3.507 1.00 0.00 O ATOM 379 CB ASN A 23 -4.364 11.244 5.595 1.00 0.00 C ATOM 380 CG ASN A 23 -3.981 11.631 7.026 1.00 0.00 C ATOM 381 OD1 ASN A 23 -2.736 11.900 7.308 1.00 0.00 O flip ATOM 382 ND2 ASN A 23 -4.837 11.694 7.910 1.00 0.00 N flip ATOM 0 H ASN A 23 -3.881 9.053 6.696 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.260 10.387 6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.471 10.961 5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.799 12.103 5.085 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.811 11.484 7.692 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.571 11.956 8.859 1.00 0.00 H new ATOM 389 N ASN A 24 -6.863 10.276 3.669 1.00 0.00 N ATOM 390 CA ASN A 24 -7.366 9.983 2.315 1.00 0.00 C ATOM 391 C ASN A 24 -6.268 10.079 1.251 1.00 0.00 C ATOM 392 O ASN A 24 -6.180 9.222 0.367 1.00 0.00 O ATOM 393 CB ASN A 24 -8.496 10.960 1.961 1.00 0.00 C ATOM 394 CG ASN A 24 -9.254 10.461 0.731 1.00 0.00 C ATOM 395 OD1 ASN A 24 -9.073 10.982 -0.370 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.098 9.474 0.855 1.00 0.00 N ATOM 0 H ASN A 24 -7.440 10.932 4.195 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.734 8.957 2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.180 11.059 2.804 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.084 11.950 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.608 9.134 0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.248 9.043 1.767 1.00 0.00 H new ATOM 403 N GLN A 25 -5.441 11.121 1.342 1.00 0.00 N ATOM 404 CA GLN A 25 -4.355 11.318 0.380 1.00 0.00 C ATOM 405 C GLN A 25 -3.349 10.174 0.457 1.00 0.00 C ATOM 406 O GLN A 25 -2.913 9.649 -0.569 1.00 0.00 O ATOM 407 CB GLN A 25 -3.643 12.647 0.667 1.00 0.00 C ATOM 408 CG GLN A 25 -4.602 13.816 0.394 1.00 0.00 C ATOM 409 CD GLN A 25 -3.941 15.157 0.731 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.053 15.226 1.585 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.326 16.235 0.107 1.00 0.00 N ATOM 0 H GLN A 25 -5.501 11.837 2.066 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.783 11.339 -0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.306 12.674 1.703 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.755 12.738 0.041 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.903 13.808 -0.654 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.508 13.694 0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.060 16.181 -0.599 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.893 17.133 0.325 1.00 0.00 H new ATOM 420 N GLN A 26 -2.991 9.799 1.684 1.00 0.00 N ATOM 421 CA GLN A 26 -2.030 8.718 1.910 1.00 0.00 C ATOM 422 C GLN A 26 -2.553 7.391 1.357 1.00 0.00 C ATOM 423 O GLN A 26 -1.780 6.596 0.811 1.00 0.00 O ATOM 424 CB GLN A 26 -1.746 8.576 3.412 1.00 0.00 C ATOM 425 CG GLN A 26 -1.059 9.848 3.935 1.00 0.00 C ATOM 426 CD GLN A 26 -0.793 9.734 5.436 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.773 9.430 6.244 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 0.337 9.925 5.885 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.351 10.227 2.537 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.108 8.969 1.386 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.677 8.406 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.110 7.709 3.591 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.120 10.006 3.404 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.688 10.716 3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.103 10.162 5.255 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.508 9.846 6.888 1.00 0.00 H new ATOM 437 N LYS A 27 -3.865 7.155 1.506 1.00 0.00 N ATOM 438 CA LYS A 27 -4.477 5.911 1.017 1.00 0.00 C ATOM 439 C LYS A 27 -4.290 5.792 -0.495 1.00 0.00 C ATOM 440 O LYS A 27 -3.784 4.781 -0.993 1.00 0.00 O ATOM 441 CB LYS A 27 -5.982 5.889 1.336 1.00 0.00 C ATOM 442 CG LYS A 27 -6.211 5.883 2.853 1.00 0.00 C ATOM 443 CD LYS A 27 -7.720 6.012 3.149 1.00 0.00 C ATOM 444 CE LYS A 27 -8.213 4.778 3.911 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.813 4.887 5.346 1.00 0.00 N ATOM 0 H LYS A 27 -4.515 7.800 1.955 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.989 5.074 1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.466 6.759 0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.441 5.007 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.823 4.961 3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.667 6.706 3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.908 6.911 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.274 6.119 2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.297 4.696 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.791 3.874 3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.365 3.999 5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.140 5.672 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.656 5.066 5.929 1.00 0.00 H new ATOM 459 N ARG A 28 -4.698 6.842 -1.211 1.00 0.00 N ATOM 460 CA ARG A 28 -4.577 6.875 -2.670 1.00 0.00 C ATOM 461 C ARG A 28 -3.107 6.890 -3.090 1.00 0.00 C ATOM 462 O ARG A 28 -2.739 6.307 -4.113 1.00 0.00 O ATOM 463 CB ARG A 28 -5.262 8.133 -3.231 1.00 0.00 C ATOM 464 CG ARG A 28 -6.762 8.131 -2.892 1.00 0.00 C ATOM 465 CD ARG A 28 -7.449 9.316 -3.588 1.00 0.00 C ATOM 466 NE ARG A 28 -8.695 9.664 -2.899 1.00 0.00 N ATOM 467 CZ ARG A 28 -9.624 10.447 -3.460 1.00 0.00 C ATOM 468 NH1 ARG A 28 -9.468 10.910 -4.670 1.00 0.00 N ATOM 469 NH2 ARG A 28 -10.696 10.753 -2.788 1.00 0.00 N ATOM 0 H ARG A 28 -5.115 7.680 -0.805 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.058 5.981 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.792 9.025 -2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.128 8.175 -4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.217 7.194 -3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.901 8.199 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.780 10.177 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.660 9.063 -4.627 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.859 9.297 -1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.629 10.676 -5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.185 11.506 -5.084 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.823 10.397 -1.841 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.409 11.349 -3.209 1.00 0.00 H new ATOM 483 N ALA A 29 -2.284 7.594 -2.306 1.00 0.00 N ATOM 484 CA ALA A 29 -0.859 7.735 -2.603 1.00 0.00 C ATOM 485 C ALA A 29 -0.137 6.386 -2.665 1.00 0.00 C ATOM 486 O ALA A 29 0.581 6.122 -3.629 1.00 0.00 O ATOM 487 CB ALA A 29 -0.199 8.626 -1.545 1.00 0.00 C ATOM 0 H ALA A 29 -2.584 8.076 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.775 8.193 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.863 8.730 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.669 9.609 -1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.321 8.173 -0.561 1.00 0.00 H new ATOM 493 N PHE A 30 -0.308 5.543 -1.637 1.00 0.00 N ATOM 494 CA PHE A 30 0.372 4.241 -1.611 1.00 0.00 C ATOM 495 C PHE A 30 -0.034 3.357 -2.796 1.00 0.00 C ATOM 496 O PHE A 30 0.829 2.883 -3.542 1.00 0.00 O ATOM 497 CB PHE A 30 0.077 3.513 -0.291 1.00 0.00 C ATOM 498 CG PHE A 30 0.906 4.130 0.820 1.00 0.00 C ATOM 499 CD1 PHE A 30 2.304 4.094 0.741 1.00 0.00 C ATOM 500 CD2 PHE A 30 0.286 4.741 1.919 1.00 0.00 C ATOM 501 CE1 PHE A 30 3.082 4.661 1.752 1.00 0.00 C ATOM 502 CE2 PHE A 30 1.068 5.310 2.933 1.00 0.00 C ATOM 503 CZ PHE A 30 2.468 5.269 2.848 1.00 0.00 C ATOM 0 H PHE A 30 -0.899 5.734 -0.828 1.00 0.00 H new ATOM 0 HA PHE A 30 1.442 4.432 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.984 3.586 -0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.310 2.453 -0.388 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.782 3.625 -0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.792 4.773 1.984 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.160 4.629 1.686 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.593 5.781 3.781 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.070 5.708 3.630 1.00 0.00 H new ATOM 513 N ILE A 31 -1.339 3.129 -2.953 1.00 0.00 N ATOM 514 CA ILE A 31 -1.854 2.289 -4.041 1.00 0.00 C ATOM 515 C ILE A 31 -1.387 2.806 -5.417 1.00 0.00 C ATOM 516 O ILE A 31 -0.920 2.021 -6.245 1.00 0.00 O ATOM 517 CB ILE A 31 -3.398 2.231 -3.976 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.840 1.592 -2.639 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.947 1.392 -5.146 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.367 1.637 -2.510 1.00 0.00 C ATOM 0 H ILE A 31 -2.060 3.513 -2.342 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.455 1.282 -3.915 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.791 3.245 -4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.494 0.560 -2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.381 2.123 -1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.035 1.358 -5.090 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.646 1.845 -6.091 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.549 0.379 -5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.666 1.184 -1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.704 2.673 -2.539 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.818 1.086 -3.335 1.00 0.00 H new ATOM 532 N ARG A 32 -1.518 4.118 -5.654 1.00 0.00 N ATOM 533 CA ARG A 32 -1.105 4.708 -6.937 1.00 0.00 C ATOM 534 C ARG A 32 0.417 4.645 -7.124 1.00 0.00 C ATOM 535 O ARG A 32 0.902 4.291 -8.208 1.00 0.00 O ATOM 536 CB ARG A 32 -1.580 6.167 -7.024 1.00 0.00 C ATOM 537 CG ARG A 32 -3.113 6.211 -7.143 1.00 0.00 C ATOM 538 CD ARG A 32 -3.591 7.667 -7.195 1.00 0.00 C ATOM 539 NE ARG A 32 -3.178 8.293 -8.453 1.00 0.00 N ATOM 540 CZ ARG A 32 -3.485 9.558 -8.751 1.00 0.00 C ATOM 541 NH1 ARG A 32 -4.173 10.292 -7.918 1.00 0.00 N ATOM 542 NH2 ARG A 32 -3.095 10.066 -9.885 1.00 0.00 N ATOM 0 H ARG A 32 -1.902 4.785 -4.984 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.567 4.125 -7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.259 6.717 -6.139 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.125 6.656 -7.885 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.432 5.682 -8.041 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.567 5.700 -6.294 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.676 7.704 -7.102 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.179 8.222 -6.352 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.638 7.745 -9.123 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.482 9.900 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.401 11.257 -8.157 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.558 9.498 -10.540 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.327 11.032 -10.118 1.00 0.00 H new ATOM 556 N SER A 33 1.165 4.989 -6.067 1.00 0.00 N ATOM 557 CA SER A 33 2.631 4.970 -6.134 1.00 0.00 C ATOM 558 C SER A 33 3.138 3.556 -6.413 1.00 0.00 C ATOM 559 O SER A 33 4.227 3.382 -6.965 1.00 0.00 O ATOM 560 CB SER A 33 3.243 5.499 -4.831 1.00 0.00 C ATOM 561 OG SER A 33 2.952 4.604 -3.765 1.00 0.00 O ATOM 0 H SER A 33 0.785 5.280 -5.166 1.00 0.00 H new ATOM 0 HA SER A 33 2.939 5.622 -6.952 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.322 5.608 -4.943 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.845 6.488 -4.607 1.00 0.00 H new ATOM 0 HG SER A 33 2.152 4.083 -3.985 1.00 0.00 H new ATOM 567 N LEU A 34 2.336 2.552 -6.033 1.00 0.00 N ATOM 568 CA LEU A 34 2.699 1.148 -6.254 1.00 0.00 C ATOM 569 C LEU A 34 2.867 0.886 -7.751 1.00 0.00 C ATOM 570 O LEU A 34 3.828 0.240 -8.176 1.00 0.00 O ATOM 571 CB LEU A 34 1.603 0.228 -5.675 1.00 0.00 C ATOM 572 CG LEU A 34 2.224 -0.868 -4.779 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.387 -1.025 -3.496 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.267 -2.207 -5.542 1.00 0.00 C ATOM 0 H LEU A 34 1.436 2.686 -5.573 1.00 0.00 H new ATOM 0 HA LEU A 34 3.642 0.937 -5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.894 0.819 -5.096 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.043 -0.234 -6.488 1.00 0.00 H new ATOM 0 HG LEU A 34 3.240 -0.578 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.827 -1.798 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.373 -0.080 -2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.368 -1.308 -3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.706 -2.975 -4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.255 -2.500 -5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.871 -2.094 -6.442 1.00 0.00 H new ATOM 586 N TYR A 35 1.934 1.423 -8.540 1.00 0.00 N ATOM 587 CA TYR A 35 1.985 1.281 -9.991 1.00 0.00 C ATOM 588 C TYR A 35 3.174 2.069 -10.540 1.00 0.00 C ATOM 589 O TYR A 35 3.884 1.604 -11.435 1.00 0.00 O ATOM 590 CB TYR A 35 0.680 1.798 -10.614 1.00 0.00 C ATOM 591 CG TYR A 35 0.673 1.513 -12.103 1.00 0.00 C ATOM 592 CD1 TYR A 35 0.249 0.261 -12.574 1.00 0.00 C ATOM 593 CD2 TYR A 35 1.086 2.497 -13.014 1.00 0.00 C ATOM 594 CE1 TYR A 35 0.240 -0.005 -13.949 1.00 0.00 C ATOM 595 CE2 TYR A 35 1.073 2.228 -14.389 1.00 0.00 C ATOM 596 CZ TYR A 35 0.651 0.979 -14.855 1.00 0.00 C ATOM 597 OH TYR A 35 0.639 0.716 -16.209 1.00 0.00 O ATOM 0 H TYR A 35 1.137 1.959 -8.197 1.00 0.00 H new ATOM 0 HA TYR A 35 2.103 0.228 -10.246 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.176 1.318 -10.139 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.582 2.869 -10.439 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.071 -0.498 -11.876 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.414 3.462 -12.655 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.084 -0.970 -14.310 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.389 2.986 -15.090 1.00 0.00 H new ATOM 0 HH TYR A 35 0.953 1.505 -16.698 1.00 0.00 H new ATOM 607 N ASP A 36 3.377 3.272 -9.990 1.00 0.00 N ATOM 608 CA ASP A 36 4.476 4.139 -10.418 1.00 0.00 C ATOM 609 C ASP A 36 5.840 3.481 -10.172 1.00 0.00 C ATOM 610 O ASP A 36 6.741 3.593 -11.008 1.00 0.00 O ATOM 611 CB ASP A 36 4.407 5.476 -9.670 1.00 0.00 C ATOM 612 CG ASP A 36 5.428 6.457 -10.251 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.107 7.101 -11.237 1.00 0.00 O ATOM 614 OD2 ASP A 36 6.515 6.550 -9.702 1.00 0.00 O ATOM 0 H ASP A 36 2.795 3.665 -9.250 1.00 0.00 H new ATOM 0 HA ASP A 36 4.370 4.309 -11.489 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.404 5.894 -9.749 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.605 5.319 -8.610 1.00 0.00 H new ATOM 619 N ASP A 37 5.988 2.809 -9.018 1.00 0.00 N ATOM 620 CA ASP A 37 7.255 2.147 -8.666 1.00 0.00 C ATOM 621 C ASP A 37 6.992 0.838 -7.888 1.00 0.00 C ATOM 622 O ASP A 37 7.085 0.800 -6.654 1.00 0.00 O ATOM 623 CB ASP A 37 8.143 3.114 -7.843 1.00 0.00 C ATOM 624 CG ASP A 37 9.527 3.245 -8.489 1.00 0.00 C ATOM 625 OD1 ASP A 37 10.240 2.254 -8.523 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.853 4.333 -8.939 1.00 0.00 O ATOM 0 H ASP A 37 5.252 2.710 -8.318 1.00 0.00 H new ATOM 0 HA ASP A 37 7.783 1.886 -9.583 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.668 4.093 -7.783 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.244 2.746 -6.822 1.00 0.00 H new ATOM 631 N PRO A 38 6.664 -0.233 -8.591 1.00 0.00 N ATOM 632 CA PRO A 38 6.385 -1.569 -7.963 1.00 0.00 C ATOM 633 C PRO A 38 7.535 -2.055 -7.078 1.00 0.00 C ATOM 634 O PRO A 38 7.334 -2.888 -6.188 1.00 0.00 O ATOM 635 CB PRO A 38 6.203 -2.505 -9.163 1.00 0.00 C ATOM 636 CG PRO A 38 5.810 -1.620 -10.296 1.00 0.00 C ATOM 637 CD PRO A 38 6.517 -0.292 -10.059 1.00 0.00 C ATOM 0 HA PRO A 38 5.518 -1.528 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.124 -3.043 -9.385 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.436 -3.254 -8.965 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.106 -2.054 -11.251 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.729 -1.486 -10.329 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.484 -0.258 -10.560 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.932 0.546 -10.437 1.00 0.00 H new ATOM 645 N SER A 39 8.735 -1.533 -7.340 1.00 0.00 N ATOM 646 CA SER A 39 9.925 -1.918 -6.581 1.00 0.00 C ATOM 647 C SER A 39 9.766 -1.607 -5.091 1.00 0.00 C ATOM 648 O SER A 39 10.401 -2.252 -4.254 1.00 0.00 O ATOM 649 CB SER A 39 11.157 -1.181 -7.123 1.00 0.00 C ATOM 650 OG SER A 39 11.056 0.209 -6.823 1.00 0.00 O ATOM 0 H SER A 39 8.908 -0.843 -8.071 1.00 0.00 H new ATOM 0 HA SER A 39 10.055 -2.994 -6.696 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.064 -1.594 -6.680 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.234 -1.326 -8.201 1.00 0.00 H new ATOM 0 HG SER A 39 10.743 0.693 -7.616 1.00 0.00 H new ATOM 656 N GLN A 40 8.933 -0.607 -4.772 1.00 0.00 N ATOM 657 CA GLN A 40 8.715 -0.203 -3.380 1.00 0.00 C ATOM 658 C GLN A 40 7.484 -0.893 -2.780 1.00 0.00 C ATOM 659 O GLN A 40 7.119 -0.611 -1.645 1.00 0.00 O ATOM 660 CB GLN A 40 8.531 1.327 -3.302 1.00 0.00 C ATOM 661 CG GLN A 40 9.656 2.055 -4.063 1.00 0.00 C ATOM 662 CD GLN A 40 11.028 1.704 -3.482 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.282 1.934 -2.300 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.926 1.148 -4.248 1.00 0.00 N ATOM 0 H GLN A 40 8.403 -0.067 -5.456 1.00 0.00 H new ATOM 0 HA GLN A 40 9.591 -0.504 -2.805 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.564 1.603 -3.723 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.527 1.644 -2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.623 1.781 -5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.499 3.132 -4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.714 0.958 -5.227 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.840 0.903 -3.867 1.00 0.00 H new ATOM 673 N SER A 41 6.847 -1.786 -3.550 1.00 0.00 N ATOM 674 CA SER A 41 5.637 -2.503 -3.095 1.00 0.00 C ATOM 675 C SER A 41 5.714 -2.921 -1.621 1.00 0.00 C ATOM 676 O SER A 41 4.843 -2.559 -0.821 1.00 0.00 O ATOM 677 CB SER A 41 5.427 -3.749 -3.957 1.00 0.00 C ATOM 678 OG SER A 41 6.627 -4.513 -3.982 1.00 0.00 O ATOM 0 H SER A 41 7.147 -2.033 -4.493 1.00 0.00 H new ATOM 0 HA SER A 41 4.799 -1.813 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.609 -4.348 -3.557 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.145 -3.461 -4.970 1.00 0.00 H new ATOM 0 HG SER A 41 7.193 -4.210 -4.723 1.00 0.00 H new ATOM 684 N ALA A 42 6.752 -3.675 -1.275 1.00 0.00 N ATOM 685 CA ALA A 42 6.934 -4.139 0.101 1.00 0.00 C ATOM 686 C ALA A 42 7.135 -2.962 1.057 1.00 0.00 C ATOM 687 O ALA A 42 6.635 -2.974 2.188 1.00 0.00 O ATOM 688 CB ALA A 42 8.153 -5.064 0.176 1.00 0.00 C ATOM 0 H ALA A 42 7.479 -3.978 -1.923 1.00 0.00 H new ATOM 0 HA ALA A 42 6.036 -4.679 0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.286 -5.408 1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.999 -5.923 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.042 -4.520 -0.143 1.00 0.00 H new ATOM 694 N ASN A 43 7.879 -1.956 0.596 1.00 0.00 N ATOM 695 CA ASN A 43 8.162 -0.774 1.413 1.00 0.00 C ATOM 696 C ASN A 43 6.895 0.038 1.668 1.00 0.00 C ATOM 697 O ASN A 43 6.631 0.438 2.798 1.00 0.00 O ATOM 698 CB ASN A 43 9.193 0.125 0.715 1.00 0.00 C ATOM 699 CG ASN A 43 10.533 -0.591 0.528 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.771 -1.660 1.095 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.432 -0.046 -0.240 1.00 0.00 N ATOM 0 H ASN A 43 8.295 -1.935 -0.335 1.00 0.00 H new ATOM 0 HA ASN A 43 8.559 -1.124 2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.807 0.435 -0.256 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.343 1.031 1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.334 -0.503 -0.373 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.234 0.838 -0.709 1.00 0.00 H new ATOM 708 N LEU A 44 6.127 0.282 0.603 1.00 0.00 N ATOM 709 CA LEU A 44 4.892 1.062 0.698 1.00 0.00 C ATOM 710 C LEU A 44 3.921 0.430 1.692 1.00 0.00 C ATOM 711 O LEU A 44 3.281 1.135 2.471 1.00 0.00 O ATOM 712 CB LEU A 44 4.226 1.137 -0.674 1.00 0.00 C ATOM 713 CG LEU A 44 5.138 1.849 -1.705 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.583 1.633 -3.119 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.206 3.359 -1.426 1.00 0.00 C ATOM 0 H LEU A 44 6.340 -0.051 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 44 5.147 2.063 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.995 0.131 -1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.280 1.671 -0.592 1.00 0.00 H new ATOM 0 HG LEU A 44 6.139 1.427 -1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.226 2.134 -3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.553 0.566 -3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.576 2.045 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.852 3.836 -2.163 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.205 3.786 -1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.609 3.527 -0.427 1.00 0.00 H new ATOM 727 N LEU A 45 3.828 -0.905 1.664 1.00 0.00 N ATOM 728 CA LEU A 45 2.944 -1.627 2.583 1.00 0.00 C ATOM 729 C LEU A 45 3.385 -1.375 4.027 1.00 0.00 C ATOM 730 O LEU A 45 2.566 -1.033 4.886 1.00 0.00 O ATOM 731 CB LEU A 45 2.984 -3.130 2.258 1.00 0.00 C ATOM 732 CG LEU A 45 2.249 -3.955 3.341 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.762 -3.573 3.383 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.381 -5.453 3.028 1.00 0.00 C ATOM 0 H LEU A 45 4.349 -1.501 1.021 1.00 0.00 H new ATOM 0 HA LEU A 45 1.921 -1.270 2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.523 -3.307 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.020 -3.462 2.185 1.00 0.00 H new ATOM 0 HG LEU A 45 2.699 -3.741 4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.257 -4.161 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.665 -2.513 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.307 -3.774 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.862 -6.032 3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.940 -5.661 2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.435 -5.731 3.016 1.00 0.00 H new ATOM 746 N ALA A 46 4.689 -1.528 4.270 1.00 0.00 N ATOM 747 CA ALA A 46 5.249 -1.295 5.602 1.00 0.00 C ATOM 748 C ALA A 46 5.044 0.166 5.994 1.00 0.00 C ATOM 749 O ALA A 46 4.704 0.475 7.138 1.00 0.00 O ATOM 750 CB ALA A 46 6.745 -1.624 5.605 1.00 0.00 C ATOM 0 H ALA A 46 5.372 -1.810 3.567 1.00 0.00 H new ATOM 0 HA ALA A 46 4.742 -1.938 6.321 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.154 -1.448 6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.888 -2.670 5.334 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.259 -0.988 4.884 1.00 0.00 H new ATOM 756 N GLU A 47 5.247 1.054 5.018 1.00 0.00 N ATOM 757 CA GLU A 47 5.084 2.492 5.217 1.00 0.00 C ATOM 758 C GLU A 47 3.630 2.839 5.542 1.00 0.00 C ATOM 759 O GLU A 47 3.361 3.714 6.368 1.00 0.00 O ATOM 760 CB GLU A 47 5.521 3.232 3.944 1.00 0.00 C ATOM 761 CG GLU A 47 7.059 3.268 3.845 1.00 0.00 C ATOM 762 CD GLU A 47 7.661 4.126 4.966 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.330 5.302 5.035 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.456 3.600 5.730 1.00 0.00 O ATOM 0 H GLU A 47 5.528 0.796 4.072 1.00 0.00 H new ATOM 0 HA GLU A 47 5.704 2.800 6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.105 2.736 3.067 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.127 4.248 3.953 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.455 2.254 3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.356 3.669 2.876 1.00 0.00 H new ATOM 771 N ALA A 48 2.696 2.145 4.888 1.00 0.00 N ATOM 772 CA ALA A 48 1.275 2.383 5.121 1.00 0.00 C ATOM 773 C ALA A 48 0.914 1.963 6.540 1.00 0.00 C ATOM 774 O ALA A 48 0.265 2.712 7.276 1.00 0.00 O ATOM 775 CB ALA A 48 0.434 1.592 4.115 1.00 0.00 C ATOM 0 H ALA A 48 2.898 1.420 4.199 1.00 0.00 H new ATOM 0 HA ALA A 48 1.067 3.445 4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.624 1.778 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.687 1.907 3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.640 0.527 4.226 1.00 0.00 H new ATOM 781 N LYS A 49 1.355 0.760 6.915 1.00 0.00 N ATOM 782 CA LYS A 49 1.097 0.234 8.248 1.00 0.00 C ATOM 783 C LYS A 49 1.766 1.123 9.297 1.00 0.00 C ATOM 784 O LYS A 49 1.247 1.293 10.402 1.00 0.00 O ATOM 785 CB LYS A 49 1.612 -1.207 8.347 1.00 0.00 C ATOM 786 CG LYS A 49 0.899 -1.940 9.493 1.00 0.00 C ATOM 787 CD LYS A 49 1.217 -3.446 9.424 1.00 0.00 C ATOM 788 CE LYS A 49 -0.067 -4.274 9.593 1.00 0.00 C ATOM 789 NZ LYS A 49 0.161 -5.658 9.081 1.00 0.00 N ATOM 0 H LYS A 49 1.891 0.136 6.312 1.00 0.00 H new ATOM 0 HA LYS A 49 0.023 0.231 8.434 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.439 -1.730 7.406 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.688 -1.207 8.518 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.220 -1.534 10.452 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.177 -1.782 9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.686 -3.682 8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.932 -3.709 10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.356 -4.307 10.644 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.888 -3.805 9.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.315 -6.341 9.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.225 -5.740 8.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.181 -5.858 9.063 1.00 0.00 H new ATOM 803 N LYS A 50 2.919 1.703 8.929 1.00 0.00 N ATOM 804 CA LYS A 50 3.656 2.598 9.820 1.00 0.00 C ATOM 805 C LYS A 50 2.787 3.805 10.173 1.00 0.00 C ATOM 806 O LYS A 50 2.681 4.189 11.342 1.00 0.00 O ATOM 807 CB LYS A 50 4.935 3.064 9.117 1.00 0.00 C ATOM 808 CG LYS A 50 5.823 3.851 10.093 1.00 0.00 C ATOM 809 CD LYS A 50 7.158 4.192 9.411 1.00 0.00 C ATOM 810 CE LYS A 50 6.974 5.372 8.446 1.00 0.00 C ATOM 811 NZ LYS A 50 8.251 5.618 7.715 1.00 0.00 N ATOM 0 H LYS A 50 3.357 1.565 8.018 1.00 0.00 H new ATOM 0 HA LYS A 50 3.916 2.070 10.737 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.481 2.203 8.732 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.681 3.689 8.261 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.318 4.765 10.405 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.002 3.263 10.993 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.906 4.441 10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.530 3.323 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.173 5.156 7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.680 6.265 8.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.123 6.406 7.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.000 5.858 8.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.521 4.762 7.191 1.00 0.00 H new ATOM 825 N LEU A 51 2.149 4.378 9.146 1.00 0.00 N ATOM 826 CA LEU A 51 1.261 5.524 9.334 1.00 0.00 C ATOM 827 C LEU A 51 0.048 5.110 10.163 1.00 0.00 C ATOM 828 O LEU A 51 -0.412 5.866 11.021 1.00 0.00 O ATOM 829 CB LEU A 51 0.822 6.075 7.965 1.00 0.00 C ATOM 830 CG LEU A 51 1.906 7.025 7.421 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.756 7.164 5.903 1.00 0.00 C ATOM 832 CD2 LEU A 51 1.771 8.408 8.083 1.00 0.00 C ATOM 0 H LEU A 51 2.233 4.065 8.179 1.00 0.00 H new ATOM 0 HA LEU A 51 1.794 6.310 9.869 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.659 5.254 7.266 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.126 6.605 8.061 1.00 0.00 H new ATOM 0 HG LEU A 51 2.889 6.613 7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.524 7.837 5.522 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.866 6.186 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.771 7.569 5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.541 9.074 7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.787 8.822 7.863 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.890 8.308 9.162 1.00 0.00 H new ATOM 844 N ASN A 52 -0.449 3.896 9.910 1.00 0.00 N ATOM 845 CA ASN A 52 -1.595 3.367 10.651 1.00 0.00 C ATOM 846 C ASN A 52 -1.249 3.247 12.133 1.00 0.00 C ATOM 847 O ASN A 52 -2.000 3.702 12.995 1.00 0.00 O ATOM 848 CB ASN A 52 -1.982 1.991 10.086 1.00 0.00 C ATOM 849 CG ASN A 52 -2.990 1.279 10.996 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.243 1.627 10.973 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.618 0.377 11.748 1.00 0.00 N flip ATOM 0 H ASN A 52 -0.077 3.264 9.201 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.439 4.049 10.543 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.409 2.111 9.090 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -1.089 1.376 9.977 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.636 0.102 11.768 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.292 -0.095 12.351 1.00 0.00 H new ATOM 858 N ASP A 53 -0.102 2.630 12.411 1.00 0.00 N ATOM 859 CA ASP A 53 0.351 2.442 13.784 1.00 0.00 C ATOM 860 C ASP A 53 0.601 3.783 14.469 1.00 0.00 C ATOM 861 O ASP A 53 0.332 3.935 15.664 1.00 0.00 O ATOM 862 CB ASP A 53 1.640 1.610 13.789 1.00 0.00 C ATOM 863 CG ASP A 53 2.063 1.275 15.224 1.00 0.00 C ATOM 864 OD1 ASP A 53 1.545 0.311 15.764 1.00 0.00 O ATOM 865 OD2 ASP A 53 2.895 1.990 15.760 1.00 0.00 O ATOM 0 H ASP A 53 0.528 2.253 11.703 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.430 1.918 14.335 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.487 0.690 13.225 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.436 2.161 13.289 1.00 0.00 H new ATOM 870 N ALA A 54 1.151 4.736 13.715 1.00 0.00 N ATOM 871 CA ALA A 54 1.476 6.048 14.268 1.00 0.00 C ATOM 872 C ALA A 54 0.228 6.913 14.500 1.00 0.00 C ATOM 873 O ALA A 54 0.042 7.458 15.592 1.00 0.00 O ATOM 874 CB ALA A 54 2.438 6.779 13.326 1.00 0.00 C ATOM 0 H ALA A 54 1.379 4.624 12.727 1.00 0.00 H new ATOM 0 HA ALA A 54 1.945 5.885 15.238 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.679 7.758 13.740 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.352 6.196 13.216 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.968 6.904 12.351 1.00 0.00 H new ATOM 880 N GLN A 55 -0.609 7.051 13.465 1.00 0.00 N ATOM 881 CA GLN A 55 -1.826 7.873 13.557 1.00 0.00 C ATOM 882 C GLN A 55 -2.839 7.275 14.539 1.00 0.00 C ATOM 883 O GLN A 55 -3.649 8.006 15.116 1.00 0.00 O ATOM 884 CB GLN A 55 -2.479 8.034 12.172 1.00 0.00 C ATOM 885 CG GLN A 55 -1.542 8.809 11.232 1.00 0.00 C ATOM 886 CD GLN A 55 -1.998 8.611 9.791 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.177 7.398 9.348 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.194 9.578 9.055 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.469 6.607 12.557 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.527 8.853 13.930 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.701 7.054 11.750 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.428 8.562 12.268 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.549 9.869 11.485 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.517 8.459 11.352 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.052 10.524 9.408 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.498 9.433 8.092 1.00 0.00 H new ATOM 897 N ALA A 56 -2.800 5.948 14.705 1.00 0.00 N ATOM 898 CA ALA A 56 -3.729 5.254 15.605 1.00 0.00 C ATOM 899 C ALA A 56 -3.659 5.823 17.033 1.00 0.00 C ATOM 900 O ALA A 56 -2.657 6.440 17.404 1.00 0.00 O ATOM 901 CB ALA A 56 -3.406 3.755 15.633 1.00 0.00 C ATOM 0 H ALA A 56 -2.138 5.335 14.230 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.740 5.407 15.226 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.099 3.246 16.303 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.503 3.343 14.629 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.386 3.609 15.988 1.00 0.00 H new ATOM 907 N PRO A 57 -4.705 5.629 17.824 1.00 0.00 N ATOM 908 CA PRO A 57 -4.765 6.134 19.236 1.00 0.00 C ATOM 909 C PRO A 57 -3.548 5.714 20.062 1.00 0.00 C ATOM 910 O PRO A 57 -2.843 4.765 19.708 1.00 0.00 O ATOM 911 CB PRO A 57 -6.047 5.507 19.803 1.00 0.00 C ATOM 912 CG PRO A 57 -6.899 5.212 18.616 1.00 0.00 C ATOM 913 CD PRO A 57 -5.947 4.913 17.460 1.00 0.00 C ATOM 0 HA PRO A 57 -4.766 7.223 19.270 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.826 4.599 20.364 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.549 6.190 20.488 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.553 4.361 18.810 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.541 6.060 18.380 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.773 3.842 17.353 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.348 5.268 16.511 1.00 0.00 H new ATOM 921 N LYS A 58 -3.320 6.439 21.164 1.00 0.00 N ATOM 922 CA LYS A 58 -2.192 6.165 22.065 1.00 0.00 C ATOM 923 C LYS A 58 -2.688 6.005 23.506 1.00 0.00 C ATOM 924 O LYS A 58 -3.371 6.900 23.982 1.00 0.00 O ATOM 925 CB LYS A 58 -1.175 7.315 21.997 1.00 0.00 C ATOM 926 CG LYS A 58 -0.543 7.377 20.596 1.00 0.00 C ATOM 927 CD LYS A 58 0.545 8.462 20.563 1.00 0.00 C ATOM 928 CE LYS A 58 1.116 8.584 19.146 1.00 0.00 C ATOM 929 NZ LYS A 58 2.031 9.761 19.080 1.00 0.00 N ATOM 930 OXT LYS A 58 -2.379 4.992 24.113 1.00 0.00 O ATOM 0 H LYS A 58 -3.904 7.223 21.455 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.713 5.238 21.749 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.667 8.260 22.225 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.399 7.170 22.749 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.112 6.409 20.338 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.309 7.594 19.851 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.128 9.418 20.880 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.341 8.213 21.265 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.655 7.675 18.880 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.307 8.698 18.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.419 9.845 18.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.503 10.625 19.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.809 9.634 19.758 1.00 0.00 H new