USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 468 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 53 MET CE :methyl 176:sc= 0 (180deg=0) USER MOD Set 1.2: A 56 GLN : amide:sc= -3.34! C(o=-3.3!,f=-4!) USER MOD Set 2.1: A 22 TYR OH : rot 157:sc= 1.23 USER MOD Set 2.2: A 55 HIS : no HD1:sc= -0.12 K(o=1.1,f=-5!) USER MOD Single : A 9 THR OG1 : rot 140:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 145:sc= -0.161 (180deg=-1.24) USER MOD Single : A 25 HIS : no HE2:sc= -4.75! C(o=-4.7!,f=-5.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -51:sc= 0.405 USER MOD Single : A 33 SER OG : rot 180:sc= -0.278 USER MOD Single : A 36 MET CE :methyl -155:sc= -0.103 (180deg=-0.591) USER MOD Single : A 40 MET CE :methyl -121:sc= -6.63! (180deg=-10.2!) USER MOD Single : A 41 ASN : amide:sc= -1.47 K(o=-1.5,f=-2.1) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.212) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 70:sc= -0.0335 USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -166:sc= -3.73 (180deg=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.824 3.928 -5.116 1.00 0.00 N ATOM 67 CA LEU A 8 8.761 2.936 -4.602 1.00 0.00 C ATOM 68 C LEU A 8 8.305 1.523 -4.954 1.00 0.00 C ATOM 69 O LEU A 8 7.286 1.335 -5.620 1.00 0.00 O ATOM 70 CB LEU A 8 8.903 3.076 -3.085 1.00 0.00 C ATOM 71 CG LEU A 8 7.615 2.855 -2.292 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.321 1.369 -2.153 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.714 3.510 -0.922 1.00 0.00 C ATOM 0 HA LEU A 8 9.730 3.112 -5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.652 2.364 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.283 4.073 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 8 6.792 3.318 -2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.400 1.232 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.207 0.927 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.145 0.882 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.788 3.343 -0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.548 3.076 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.877 4.581 -1.042 1.00 0.00 H new ATOM 85 N THR A 9 9.067 0.532 -4.502 1.00 0.00 N ATOM 86 CA THR A 9 8.743 -0.864 -4.770 1.00 0.00 C ATOM 87 C THR A 9 8.183 -1.546 -3.527 1.00 0.00 C ATOM 88 O THR A 9 8.574 -1.231 -2.404 1.00 0.00 O ATOM 89 CB THR A 9 9.979 -1.644 -5.257 1.00 0.00 C ATOM 90 OG1 THR A 9 9.612 -2.989 -5.583 1.00 0.00 O ATOM 91 CG2 THR A 9 11.067 -1.652 -4.194 1.00 0.00 C ATOM 0 H THR A 9 9.913 0.670 -3.949 1.00 0.00 H new ATOM 0 HA THR A 9 7.987 -0.868 -5.555 1.00 0.00 H new ATOM 0 HB THR A 9 10.367 -1.149 -6.147 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.082 -3.268 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.930 -2.208 -4.560 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.364 -0.628 -3.970 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.688 -2.126 -3.289 1.00 0.00 H new ATOM 99 N VAL A 10 7.264 -2.484 -3.736 1.00 0.00 N ATOM 100 CA VAL A 10 6.651 -3.213 -2.632 1.00 0.00 C ATOM 101 C VAL A 10 7.669 -3.509 -1.537 1.00 0.00 C ATOM 102 O VAL A 10 7.314 -3.650 -0.367 1.00 0.00 O ATOM 103 CB VAL A 10 6.030 -4.538 -3.112 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.261 -5.207 -1.982 1.00 0.00 C ATOM 105 CG2 VAL A 10 5.127 -4.300 -4.313 1.00 0.00 C ATOM 0 H VAL A 10 6.928 -2.757 -4.660 1.00 0.00 H new ATOM 0 HA VAL A 10 5.864 -2.576 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 10 6.835 -5.206 -3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.829 -6.142 -2.339 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.938 -5.414 -1.153 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.464 -4.545 -1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.697 -5.247 -4.638 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.326 -3.614 -4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.710 -3.868 -5.126 1.00 0.00 H new ATOM 115 N GLY A 11 8.938 -3.601 -1.924 1.00 0.00 N ATOM 116 CA GLY A 11 9.988 -3.879 -0.962 1.00 0.00 C ATOM 117 C GLY A 11 10.329 -2.673 -0.111 1.00 0.00 C ATOM 118 O GLY A 11 10.384 -2.766 1.116 1.00 0.00 O ATOM 0 H GLY A 11 9.257 -3.488 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.676 -4.699 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.882 -4.211 -1.490 1.00 0.00 H new ATOM 122 N ASP A 12 10.560 -1.538 -0.761 1.00 0.00 N ATOM 123 CA ASP A 12 10.898 -0.307 -0.055 1.00 0.00 C ATOM 124 C ASP A 12 9.901 -0.033 1.067 1.00 0.00 C ATOM 125 O ASP A 12 10.282 0.092 2.231 1.00 0.00 O ATOM 126 CB ASP A 12 10.926 0.873 -1.028 1.00 0.00 C ATOM 127 CG ASP A 12 12.294 1.078 -1.649 1.00 0.00 C ATOM 128 OD1 ASP A 12 12.884 0.086 -2.125 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.774 2.231 -1.659 1.00 0.00 O ATOM 0 H ASP A 12 10.519 -1.444 -1.776 1.00 0.00 H new ATOM 0 HA ASP A 12 11.888 -0.429 0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.193 0.707 -1.817 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.629 1.781 -0.503 1.00 0.00 H new ATOM 134 N TRP A 13 8.626 0.061 0.709 1.00 0.00 N ATOM 135 CA TRP A 13 7.575 0.321 1.686 1.00 0.00 C ATOM 136 C TRP A 13 7.558 -0.754 2.767 1.00 0.00 C ATOM 137 O TRP A 13 7.742 -0.463 3.948 1.00 0.00 O ATOM 138 CB TRP A 13 6.212 0.388 0.994 1.00 0.00 C ATOM 139 CG TRP A 13 5.114 -0.259 1.782 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.612 0.156 2.983 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.383 -1.437 1.426 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.614 -0.693 3.394 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.453 -1.678 2.456 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.422 -2.311 0.336 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.573 -2.757 2.427 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.548 -3.381 0.308 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.633 -3.596 1.347 1.00 0.00 C ATOM 0 H TRP A 13 8.295 -0.039 -0.250 1.00 0.00 H new ATOM 0 HA TRP A 13 7.782 1.281 2.159 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.954 1.432 0.815 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.283 -0.095 0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.950 1.024 3.529 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.079 -0.604 4.258 1.00 0.00 H new ATOM 0 HE3 TRP A 13 5.123 -2.153 -0.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.868 -2.926 3.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.571 -4.063 -0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.962 -4.440 1.295 1.00 0.00 H new ATOM 158 N LEU A 14 7.336 -1.997 2.355 1.00 0.00 N ATOM 159 CA LEU A 14 7.295 -3.117 3.289 1.00 0.00 C ATOM 160 C LEU A 14 8.479 -3.068 4.249 1.00 0.00 C ATOM 161 O LEU A 14 8.337 -3.340 5.441 1.00 0.00 O ATOM 162 CB LEU A 14 7.295 -4.444 2.527 1.00 0.00 C ATOM 163 CG LEU A 14 5.938 -4.867 1.964 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.096 -6.044 1.015 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.978 -5.214 3.092 1.00 0.00 C ATOM 0 H LEU A 14 7.182 -2.255 1.380 1.00 0.00 H new ATOM 0 HA LEU A 14 6.376 -3.040 3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.006 -4.373 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.655 -5.228 3.193 1.00 0.00 H new ATOM 0 HG LEU A 14 5.522 -4.030 1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.119 -6.330 0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.748 -5.760 0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.534 -6.887 1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.017 -5.513 2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.389 -6.035 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.839 -4.343 3.733 1.00 0.00 H new ATOM 177 N ASP A 15 9.647 -2.720 3.720 1.00 0.00 N ATOM 178 CA ASP A 15 10.857 -2.634 4.530 1.00 0.00 C ATOM 179 C ASP A 15 10.635 -1.743 5.747 1.00 0.00 C ATOM 180 O ASP A 15 11.103 -2.046 6.845 1.00 0.00 O ATOM 181 CB ASP A 15 12.019 -2.096 3.693 1.00 0.00 C ATOM 182 CG ASP A 15 13.366 -2.358 4.336 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.470 -2.221 5.573 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.318 -2.699 3.602 1.00 0.00 O ATOM 0 H ASP A 15 9.782 -2.493 2.735 1.00 0.00 H new ATOM 0 HA ASP A 15 11.104 -3.637 4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.995 -2.557 2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.892 -1.023 3.547 1.00 0.00 H new ATOM 189 N SER A 16 9.919 -0.641 5.545 1.00 0.00 N ATOM 190 CA SER A 16 9.638 0.297 6.625 1.00 0.00 C ATOM 191 C SER A 16 9.057 -0.426 7.836 1.00 0.00 C ATOM 192 O SER A 16 9.448 -0.166 8.974 1.00 0.00 O ATOM 193 CB SER A 16 8.668 1.380 6.149 1.00 0.00 C ATOM 194 OG SER A 16 8.288 2.230 7.218 1.00 0.00 O ATOM 0 H SER A 16 9.523 -0.376 4.643 1.00 0.00 H new ATOM 0 HA SER A 16 10.577 0.765 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.135 1.969 5.360 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.782 0.915 5.717 1.00 0.00 H new ATOM 0 HG SER A 16 7.669 2.914 6.888 1.00 0.00 H new ATOM 200 N ILE A 17 8.121 -1.335 7.581 1.00 0.00 N ATOM 201 CA ILE A 17 7.486 -2.096 8.650 1.00 0.00 C ATOM 202 C ILE A 17 8.163 -3.450 8.836 1.00 0.00 C ATOM 203 O ILE A 17 7.623 -4.340 9.494 1.00 0.00 O ATOM 204 CB ILE A 17 5.988 -2.317 8.369 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.802 -3.169 7.112 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.274 -0.982 8.221 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.353 -3.449 6.781 1.00 0.00 C ATOM 0 H ILE A 17 7.786 -1.562 6.645 1.00 0.00 H new ATOM 0 HA ILE A 17 7.593 -1.510 9.563 1.00 0.00 H new ATOM 0 HB ILE A 17 5.550 -2.849 9.213 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.268 -2.662 6.267 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.326 -4.116 7.244 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.216 -1.155 8.023 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.381 -0.408 9.141 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.712 -0.425 7.393 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.297 -4.058 5.878 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.887 -3.984 7.609 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.829 -2.508 6.617 1.00 0.00 H new ATOM 219 N ARG A 18 9.348 -3.599 8.253 1.00 0.00 N ATOM 220 CA ARG A 18 10.098 -4.845 8.355 1.00 0.00 C ATOM 221 C ARG A 18 9.282 -6.017 7.819 1.00 0.00 C ATOM 222 O ARG A 18 9.302 -7.110 8.385 1.00 0.00 O ATOM 223 CB ARG A 18 10.496 -5.108 9.809 1.00 0.00 C ATOM 224 CG ARG A 18 11.489 -4.099 10.361 1.00 0.00 C ATOM 225 CD ARG A 18 12.875 -4.301 9.768 1.00 0.00 C ATOM 226 NE ARG A 18 13.864 -3.414 10.374 1.00 0.00 N ATOM 227 CZ ARG A 18 14.501 -3.688 11.508 1.00 0.00 C ATOM 228 NH1 ARG A 18 14.253 -4.818 12.154 1.00 0.00 N ATOM 229 NH2 ARG A 18 15.387 -2.830 11.996 1.00 0.00 N ATOM 0 H ARG A 18 9.809 -2.873 7.705 1.00 0.00 H new ATOM 0 HA ARG A 18 11.000 -4.747 7.751 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.600 -5.100 10.429 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.926 -6.107 9.884 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.142 -3.089 10.143 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.539 -4.192 11.446 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.182 -5.337 9.910 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.839 -4.123 8.693 1.00 0.00 H new ATOM 0 HE ARG A 18 14.078 -2.536 9.901 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.572 -5.480 11.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.743 -5.026 13.024 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.580 -1.959 11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.875 -3.041 12.866 1.00 0.00 H new ATOM 243 N MET A 19 8.564 -5.781 6.726 1.00 0.00 N ATOM 244 CA MET A 19 7.741 -6.818 6.114 1.00 0.00 C ATOM 245 C MET A 19 8.208 -7.114 4.693 1.00 0.00 C ATOM 246 O MET A 19 7.649 -7.973 4.011 1.00 0.00 O ATOM 247 CB MET A 19 6.272 -6.392 6.102 1.00 0.00 C ATOM 248 CG MET A 19 5.620 -6.417 7.475 1.00 0.00 C ATOM 249 SD MET A 19 5.262 -8.090 8.044 1.00 0.00 S ATOM 250 CE MET A 19 6.441 -8.252 9.382 1.00 0.00 C ATOM 0 H MET A 19 8.535 -4.881 6.246 1.00 0.00 H new ATOM 0 HA MET A 19 7.844 -7.726 6.708 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.198 -5.385 5.692 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.717 -7.050 5.433 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.276 -5.926 8.193 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.694 -5.842 7.444 1.00 0.00 H new ATOM 0 HE1 MET A 19 6.005 -8.852 10.181 1.00 0.00 H new ATOM 0 HE2 MET A 19 7.344 -8.739 9.014 1.00 0.00 H new ATOM 0 HE3 MET A 19 6.693 -7.264 9.767 1.00 0.00 H new ATOM 260 N GLY A 20 9.237 -6.397 4.251 1.00 0.00 N ATOM 261 CA GLY A 20 9.761 -6.599 2.912 1.00 0.00 C ATOM 262 C GLY A 20 10.043 -8.058 2.614 1.00 0.00 C ATOM 263 O GLY A 20 10.176 -8.446 1.453 1.00 0.00 O ATOM 0 H GLY A 20 9.717 -5.680 4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.047 -6.214 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.679 -6.023 2.794 1.00 0.00 H new ATOM 267 N ARG A 21 10.138 -8.868 3.663 1.00 0.00 N ATOM 268 CA ARG A 21 10.409 -10.291 3.507 1.00 0.00 C ATOM 269 C ARG A 21 9.302 -10.972 2.707 1.00 0.00 C ATOM 270 O ARG A 21 9.525 -12.002 2.072 1.00 0.00 O ATOM 271 CB ARG A 21 10.547 -10.959 4.877 1.00 0.00 C ATOM 272 CG ARG A 21 9.218 -11.199 5.574 1.00 0.00 C ATOM 273 CD ARG A 21 9.395 -12.010 6.848 1.00 0.00 C ATOM 274 NE ARG A 21 9.949 -13.335 6.581 1.00 0.00 N ATOM 275 CZ ARG A 21 9.210 -14.384 6.235 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.896 -14.263 6.116 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.787 -15.557 6.008 1.00 0.00 N ATOM 0 H ARG A 21 10.031 -8.563 4.630 1.00 0.00 H new ATOM 0 HA ARG A 21 11.346 -10.398 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.062 -11.912 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.174 -10.336 5.514 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.753 -10.242 5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.541 -11.723 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.053 -11.473 7.531 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.432 -12.114 7.348 1.00 0.00 H new ATOM 0 HE ARG A 21 10.958 -13.462 6.665 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.449 -13.363 6.290 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.332 -15.070 5.850 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.798 -15.654 6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.219 -16.362 5.742 1.00 0.00 H new ATOM 291 N TYR A 22 8.109 -10.388 2.744 1.00 0.00 N ATOM 292 CA TYR A 22 6.967 -10.939 2.025 1.00 0.00 C ATOM 293 C TYR A 22 6.877 -10.358 0.617 1.00 0.00 C ATOM 294 O TYR A 22 6.138 -10.862 -0.229 1.00 0.00 O ATOM 295 CB TYR A 22 5.672 -10.656 2.789 1.00 0.00 C ATOM 296 CG TYR A 22 5.471 -11.549 3.993 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.619 -12.927 3.892 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.134 -11.014 5.230 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.436 -13.746 4.989 1.00 0.00 C ATOM 300 CE2 TYR A 22 4.951 -11.826 6.332 1.00 0.00 C ATOM 301 CZ TYR A 22 5.103 -13.191 6.207 1.00 0.00 C ATOM 302 OH TYR A 22 4.919 -14.003 7.303 1.00 0.00 O ATOM 0 H TYR A 22 7.908 -9.534 3.264 1.00 0.00 H new ATOM 0 HA TYR A 22 7.106 -12.017 1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.672 -9.616 3.115 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.827 -10.778 2.112 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.881 -13.365 2.940 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.013 -9.946 5.332 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.553 -14.815 4.894 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.690 -11.394 7.287 1.00 0.00 H new ATOM 0 HH TYR A 22 5.062 -13.484 8.122 1.00 0.00 H new ATOM 312 N ARG A 23 7.636 -9.295 0.373 1.00 0.00 N ATOM 313 CA ARG A 23 7.643 -8.644 -0.931 1.00 0.00 C ATOM 314 C ARG A 23 7.442 -9.664 -2.049 1.00 0.00 C ATOM 315 O ARG A 23 6.430 -9.640 -2.749 1.00 0.00 O ATOM 316 CB ARG A 23 8.959 -7.893 -1.143 1.00 0.00 C ATOM 317 CG ARG A 23 8.924 -6.919 -2.310 1.00 0.00 C ATOM 318 CD ARG A 23 10.308 -6.712 -2.904 1.00 0.00 C ATOM 319 NE ARG A 23 10.246 -6.168 -4.258 1.00 0.00 N ATOM 320 CZ ARG A 23 11.291 -6.111 -5.076 1.00 0.00 C ATOM 321 NH1 ARG A 23 12.473 -6.563 -4.679 1.00 0.00 N ATOM 322 NH2 ARG A 23 11.156 -5.602 -6.293 1.00 0.00 N ATOM 0 H ARG A 23 8.254 -8.866 1.062 1.00 0.00 H new ATOM 0 HA ARG A 23 6.818 -7.932 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.207 -7.347 -0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.758 -8.616 -1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.249 -7.295 -3.079 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.524 -5.962 -1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.878 -6.036 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.842 -7.662 -2.919 1.00 0.00 H new ATOM 0 HE ARG A 23 9.351 -5.812 -4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.581 -6.955 -3.744 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.274 -6.518 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.249 -5.253 -6.602 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.960 -5.559 -6.920 1.00 0.00 H new ATOM 336 N ASP A 24 8.413 -10.557 -2.209 1.00 0.00 N ATOM 337 CA ASP A 24 8.342 -11.585 -3.241 1.00 0.00 C ATOM 338 C ASP A 24 6.910 -12.078 -3.419 1.00 0.00 C ATOM 339 O ASP A 24 6.449 -12.284 -4.543 1.00 0.00 O ATOM 340 CB ASP A 24 9.258 -12.757 -2.885 1.00 0.00 C ATOM 341 CG ASP A 24 10.660 -12.585 -3.437 1.00 0.00 C ATOM 342 OD1 ASP A 24 11.356 -11.642 -3.005 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.061 -13.393 -4.300 1.00 0.00 O ATOM 0 H ASP A 24 9.258 -10.590 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 24 8.675 -11.146 -4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.308 -12.859 -1.801 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.829 -13.681 -3.273 1.00 0.00 H new ATOM 348 N HIS A 25 6.211 -12.267 -2.305 1.00 0.00 N ATOM 349 CA HIS A 25 4.831 -12.738 -2.338 1.00 0.00 C ATOM 350 C HIS A 25 3.961 -11.810 -3.182 1.00 0.00 C ATOM 351 O HIS A 25 3.353 -12.236 -4.164 1.00 0.00 O ATOM 352 CB HIS A 25 4.267 -12.833 -0.920 1.00 0.00 C ATOM 353 CG HIS A 25 5.069 -13.717 -0.015 1.00 0.00 C ATOM 354 ND1 HIS A 25 4.561 -14.861 0.563 1.00 0.00 N ATOM 355 CD2 HIS A 25 6.351 -13.621 0.408 1.00 0.00 C ATOM 356 CE1 HIS A 25 5.495 -15.429 1.305 1.00 0.00 C ATOM 357 NE2 HIS A 25 6.591 -14.696 1.228 1.00 0.00 N ATOM 0 H HIS A 25 6.577 -12.101 -1.368 1.00 0.00 H new ATOM 0 HA HIS A 25 4.823 -13.729 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.219 -11.833 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.245 -13.208 -0.969 1.00 0.00 H new ATOM 0 HD1 HIS A 25 3.612 -15.214 0.437 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.054 -12.844 0.149 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.382 -16.338 1.877 1.00 0.00 H new ATOM 366 N PHE A 26 3.907 -10.541 -2.793 1.00 0.00 N ATOM 367 CA PHE A 26 3.111 -9.554 -3.513 1.00 0.00 C ATOM 368 C PHE A 26 3.294 -9.702 -5.020 1.00 0.00 C ATOM 369 O PHE A 26 2.322 -9.765 -5.771 1.00 0.00 O ATOM 370 CB PHE A 26 3.498 -8.139 -3.077 1.00 0.00 C ATOM 371 CG PHE A 26 2.853 -7.711 -1.789 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.382 -8.105 -0.570 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.719 -6.916 -1.798 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.791 -7.712 0.616 1.00 0.00 C ATOM 375 CE2 PHE A 26 1.124 -6.520 -0.615 1.00 0.00 C ATOM 376 CZ PHE A 26 1.660 -6.920 0.594 1.00 0.00 C ATOM 0 H PHE A 26 4.405 -10.172 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 26 2.062 -9.726 -3.274 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.581 -8.085 -2.967 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.222 -7.437 -3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.265 -8.726 -0.547 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.295 -6.602 -2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.214 -8.024 1.560 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.241 -5.899 -0.636 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.195 -6.614 1.520 1.00 0.00 H new ATOM 386 N ALA A 27 4.549 -9.756 -5.455 1.00 0.00 N ATOM 387 CA ALA A 27 4.861 -9.898 -6.872 1.00 0.00 C ATOM 388 C ALA A 27 4.131 -11.091 -7.478 1.00 0.00 C ATOM 389 O ALA A 27 3.778 -11.082 -8.657 1.00 0.00 O ATOM 390 CB ALA A 27 6.363 -10.039 -7.070 1.00 0.00 C ATOM 0 H ALA A 27 5.366 -9.704 -4.846 1.00 0.00 H new ATOM 0 HA ALA A 27 4.521 -8.999 -7.386 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.582 -10.144 -8.133 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.866 -9.153 -6.682 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.719 -10.921 -6.537 1.00 0.00 H new ATOM 396 N ALA A 28 3.908 -12.118 -6.664 1.00 0.00 N ATOM 397 CA ALA A 28 3.218 -13.319 -7.121 1.00 0.00 C ATOM 398 C ALA A 28 1.710 -13.100 -7.170 1.00 0.00 C ATOM 399 O ALA A 28 1.032 -13.582 -8.077 1.00 0.00 O ATOM 400 CB ALA A 28 3.554 -14.496 -6.217 1.00 0.00 C ATOM 0 H ALA A 28 4.195 -12.143 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 28 3.559 -13.543 -8.132 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.032 -15.386 -6.569 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.629 -14.674 -6.236 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.241 -14.272 -5.197 1.00 0.00 H new ATOM 406 N GLY A 29 1.190 -12.371 -6.187 1.00 0.00 N ATOM 407 CA GLY A 29 -0.236 -12.102 -6.138 1.00 0.00 C ATOM 408 C GLY A 29 -0.670 -11.080 -7.169 1.00 0.00 C ATOM 409 O GLY A 29 -1.839 -10.701 -7.224 1.00 0.00 O ATOM 0 H GLY A 29 1.730 -11.962 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.783 -13.031 -6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.501 -11.744 -5.143 1.00 0.00 H new ATOM 413 N GLY A 30 0.276 -10.631 -7.990 1.00 0.00 N ATOM 414 CA GLY A 30 -0.035 -9.649 -9.012 1.00 0.00 C ATOM 415 C GLY A 30 0.245 -8.231 -8.558 1.00 0.00 C ATOM 416 O GLY A 30 -0.266 -7.273 -9.139 1.00 0.00 O ATOM 0 H GLY A 30 1.251 -10.930 -7.965 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.550 -9.863 -9.907 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.085 -9.738 -9.289 1.00 0.00 H new ATOM 420 N TYR A 31 1.058 -8.095 -7.516 1.00 0.00 N ATOM 421 CA TYR A 31 1.402 -6.783 -6.981 1.00 0.00 C ATOM 422 C TYR A 31 2.911 -6.556 -7.021 1.00 0.00 C ATOM 423 O TYR A 31 3.646 -7.042 -6.162 1.00 0.00 O ATOM 424 CB TYR A 31 0.893 -6.644 -5.546 1.00 0.00 C ATOM 425 CG TYR A 31 -0.603 -6.821 -5.415 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.174 -8.087 -5.390 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.446 -5.720 -5.314 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.540 -8.252 -5.271 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.813 -5.876 -5.194 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.356 -7.144 -5.173 1.00 0.00 C ATOM 431 OH TYR A 31 -4.717 -7.305 -5.053 1.00 0.00 O ATOM 0 H TYR A 31 1.491 -8.877 -7.025 1.00 0.00 H new ATOM 0 HA TYR A 31 0.922 -6.028 -7.604 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.394 -7.381 -4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.169 -5.661 -5.165 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.539 -8.957 -5.465 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.025 -4.726 -5.330 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.967 -9.244 -5.255 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.454 -5.010 -5.117 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.146 -6.426 -4.994 1.00 0.00 H new ATOM 441 N SER A 32 3.364 -5.814 -8.026 1.00 0.00 N ATOM 442 CA SER A 32 4.785 -5.525 -8.182 1.00 0.00 C ATOM 443 C SER A 32 5.070 -4.048 -7.923 1.00 0.00 C ATOM 444 O SER A 32 6.164 -3.558 -8.203 1.00 0.00 O ATOM 445 CB SER A 32 5.254 -5.908 -9.587 1.00 0.00 C ATOM 446 OG SER A 32 6.669 -5.903 -9.671 1.00 0.00 O ATOM 0 H SER A 32 2.768 -5.402 -8.744 1.00 0.00 H new ATOM 0 HA SER A 32 5.334 -6.117 -7.450 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.875 -6.897 -9.843 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.841 -5.210 -10.315 1.00 0.00 H new ATOM 0 HG SER A 32 7.014 -5.054 -9.325 1.00 0.00 H new ATOM 452 N SER A 33 4.078 -3.345 -7.387 1.00 0.00 N ATOM 453 CA SER A 33 4.219 -1.924 -7.094 1.00 0.00 C ATOM 454 C SER A 33 3.264 -1.501 -5.981 1.00 0.00 C ATOM 455 O SER A 33 2.422 -2.283 -5.541 1.00 0.00 O ATOM 456 CB SER A 33 3.955 -1.094 -8.351 1.00 0.00 C ATOM 457 OG SER A 33 4.689 -1.593 -9.455 1.00 0.00 O ATOM 0 H SER A 33 3.167 -3.737 -7.147 1.00 0.00 H new ATOM 0 HA SER A 33 5.241 -1.747 -6.759 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.890 -1.108 -8.582 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.228 -0.055 -8.168 1.00 0.00 H new ATOM 0 HG SER A 33 4.502 -1.046 -10.246 1.00 0.00 H new ATOM 463 N LEU A 34 3.403 -0.259 -5.532 1.00 0.00 N ATOM 464 CA LEU A 34 2.554 0.270 -4.470 1.00 0.00 C ATOM 465 C LEU A 34 1.195 0.692 -5.020 1.00 0.00 C ATOM 466 O LEU A 34 0.166 0.506 -4.372 1.00 0.00 O ATOM 467 CB LEU A 34 3.234 1.460 -3.789 1.00 0.00 C ATOM 468 CG LEU A 34 4.279 1.091 -2.736 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.655 1.062 -1.350 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.916 -0.251 -3.064 1.00 0.00 C ATOM 0 H LEU A 34 4.095 0.401 -5.886 1.00 0.00 H new ATOM 0 HA LEU A 34 2.399 -0.520 -3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.711 2.073 -4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.468 2.077 -3.319 1.00 0.00 H new ATOM 0 HG LEU A 34 5.059 1.853 -2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.415 0.797 -0.614 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.248 2.045 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.854 0.323 -1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.657 -0.497 -2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.147 -1.023 -3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.401 -0.195 -4.039 1.00 0.00 H new ATOM 482 N GLY A 35 1.201 1.262 -6.221 1.00 0.00 N ATOM 483 CA GLY A 35 -0.036 1.703 -6.839 1.00 0.00 C ATOM 484 C GLY A 35 -1.179 0.734 -6.604 1.00 0.00 C ATOM 485 O GLY A 35 -2.327 1.146 -6.446 1.00 0.00 O ATOM 0 H GLY A 35 2.040 1.426 -6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.307 2.682 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.120 1.823 -7.911 1.00 0.00 H new ATOM 489 N MET A 36 -0.863 -0.557 -6.584 1.00 0.00 N ATOM 490 CA MET A 36 -1.872 -1.587 -6.367 1.00 0.00 C ATOM 491 C MET A 36 -1.961 -1.959 -4.891 1.00 0.00 C ATOM 492 O MET A 36 -3.043 -2.239 -4.375 1.00 0.00 O ATOM 493 CB MET A 36 -1.551 -2.829 -7.200 1.00 0.00 C ATOM 494 CG MET A 36 -0.061 -3.083 -7.364 1.00 0.00 C ATOM 495 SD MET A 36 0.617 -2.308 -8.844 1.00 0.00 S ATOM 496 CE MET A 36 -0.151 -3.295 -10.125 1.00 0.00 C ATOM 0 H MET A 36 0.083 -0.914 -6.715 1.00 0.00 H new ATOM 0 HA MET A 36 -2.836 -1.187 -6.681 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.010 -3.699 -6.731 1.00 0.00 H new ATOM 0 HB3 MET A 36 -2.004 -2.722 -8.186 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.466 -2.707 -6.487 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.118 -4.157 -7.407 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.463 -3.264 -11.025 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.243 -4.326 -9.784 1.00 0.00 H new ATOM 0 HE3 MET A 36 -1.141 -2.897 -10.347 1.00 0.00 H new ATOM 506 N VAL A 37 -0.816 -1.962 -4.216 1.00 0.00 N ATOM 507 CA VAL A 37 -0.765 -2.299 -2.798 1.00 0.00 C ATOM 508 C VAL A 37 -1.641 -1.360 -1.978 1.00 0.00 C ATOM 509 O VAL A 37 -2.290 -1.778 -1.019 1.00 0.00 O ATOM 510 CB VAL A 37 0.677 -2.241 -2.259 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.689 -2.409 -0.747 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.539 -3.301 -2.928 1.00 0.00 C ATOM 0 H VAL A 37 0.089 -1.735 -4.628 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.140 -3.318 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 37 1.096 -1.263 -2.495 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.716 -2.365 -0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.108 -1.610 -0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.252 -3.372 -0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.554 -3.245 -2.535 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.125 -4.288 -2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.557 -3.130 -4.004 1.00 0.00 H new ATOM 522 N LEU A 38 -1.656 -0.088 -2.361 1.00 0.00 N ATOM 523 CA LEU A 38 -2.453 0.913 -1.661 1.00 0.00 C ATOM 524 C LEU A 38 -3.932 0.542 -1.682 1.00 0.00 C ATOM 525 O LEU A 38 -4.709 0.994 -0.840 1.00 0.00 O ATOM 526 CB LEU A 38 -2.251 2.291 -2.295 1.00 0.00 C ATOM 527 CG LEU A 38 -1.015 3.050 -1.814 1.00 0.00 C ATOM 528 CD1 LEU A 38 -1.170 3.456 -0.357 1.00 0.00 C ATOM 529 CD2 LEU A 38 0.236 2.204 -2.002 1.00 0.00 C ATOM 0 H LEU A 38 -1.125 0.275 -3.153 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.120 0.946 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.186 2.170 -3.376 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.133 2.899 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.913 3.955 -2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.280 3.995 -0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.043 4.099 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.298 2.565 0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.107 2.760 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.141 1.282 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.357 1.963 -3.058 1.00 0.00 H new ATOM 541 N ARG A 39 -4.315 -0.284 -2.650 1.00 0.00 N ATOM 542 CA ARG A 39 -5.702 -0.715 -2.783 1.00 0.00 C ATOM 543 C ARG A 39 -5.855 -2.182 -2.392 1.00 0.00 C ATOM 544 O ARG A 39 -6.828 -2.836 -2.765 1.00 0.00 O ATOM 545 CB ARG A 39 -6.188 -0.506 -4.218 1.00 0.00 C ATOM 546 CG ARG A 39 -5.599 -1.494 -5.211 1.00 0.00 C ATOM 547 CD ARG A 39 -6.444 -1.589 -6.472 1.00 0.00 C ATOM 548 NE ARG A 39 -6.113 -0.541 -7.434 1.00 0.00 N ATOM 549 CZ ARG A 39 -5.117 -0.635 -8.308 1.00 0.00 C ATOM 550 NH1 ARG A 39 -4.360 -1.724 -8.342 1.00 0.00 N ATOM 551 NH2 ARG A 39 -4.877 0.360 -9.152 1.00 0.00 N ATOM 0 H ARG A 39 -3.685 -0.668 -3.354 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.310 -0.111 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.275 -0.586 -4.240 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.937 0.507 -4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.586 -1.188 -5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.525 -2.477 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.296 -2.565 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.499 -1.518 -6.207 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.677 0.309 -7.435 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.542 -2.492 -7.696 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.596 -1.793 -9.014 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.458 1.198 -9.130 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.112 0.287 -9.823 1.00 0.00 H new ATOM 565 N MET A 40 -4.886 -2.692 -1.637 1.00 0.00 N ATOM 566 CA MET A 40 -4.914 -4.081 -1.195 1.00 0.00 C ATOM 567 C MET A 40 -5.518 -4.195 0.201 1.00 0.00 C ATOM 568 O MET A 40 -5.578 -3.215 0.943 1.00 0.00 O ATOM 569 CB MET A 40 -3.502 -4.669 -1.203 1.00 0.00 C ATOM 570 CG MET A 40 -3.109 -5.287 -2.535 1.00 0.00 C ATOM 571 SD MET A 40 -1.597 -6.264 -2.427 1.00 0.00 S ATOM 572 CE MET A 40 -1.990 -7.346 -1.055 1.00 0.00 C ATOM 0 H MET A 40 -4.073 -2.164 -1.319 1.00 0.00 H new ATOM 0 HA MET A 40 -5.538 -4.645 -1.888 1.00 0.00 H new ATOM 0 HB2 MET A 40 -2.789 -3.884 -0.951 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.429 -5.428 -0.424 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.922 -5.920 -2.891 1.00 0.00 H new ATOM 0 HG3 MET A 40 -2.974 -4.496 -3.273 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.256 -7.208 -0.261 1.00 0.00 H new ATOM 0 HE2 MET A 40 -2.984 -7.107 -0.676 1.00 0.00 H new ATOM 0 HE3 MET A 40 -1.970 -8.382 -1.392 1.00 0.00 H new ATOM 582 N ASN A 41 -5.962 -5.397 0.553 1.00 0.00 N ATOM 583 CA ASN A 41 -6.562 -5.638 1.861 1.00 0.00 C ATOM 584 C ASN A 41 -6.340 -7.081 2.303 1.00 0.00 C ATOM 585 O ASN A 41 -5.864 -7.911 1.530 1.00 0.00 O ATOM 586 CB ASN A 41 -8.060 -5.328 1.823 1.00 0.00 C ATOM 587 CG ASN A 41 -8.358 -3.996 1.162 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.078 -2.936 1.722 1.00 0.00 O ATOM 589 ND2 ASN A 41 -8.930 -4.045 -0.036 1.00 0.00 N ATOM 0 H ASN A 41 -5.918 -6.219 -0.049 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.080 -4.978 2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.579 -6.122 1.285 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.453 -5.322 2.840 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.155 -3.181 -0.530 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.144 -4.947 -0.462 1.00 0.00 H new ATOM 596 N ALA A 42 -6.691 -7.372 3.551 1.00 0.00 N ATOM 597 CA ALA A 42 -6.533 -8.715 4.096 1.00 0.00 C ATOM 598 C ALA A 42 -6.791 -9.773 3.029 1.00 0.00 C ATOM 599 O ALA A 42 -5.991 -10.690 2.846 1.00 0.00 O ATOM 600 CB ALA A 42 -7.467 -8.917 5.280 1.00 0.00 C ATOM 0 H ALA A 42 -7.087 -6.696 4.204 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.504 -8.824 4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.339 -9.924 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.233 -8.188 6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.499 -8.784 4.956 1.00 0.00 H new ATOM 606 N GLN A 43 -7.913 -9.641 2.330 1.00 0.00 N ATOM 607 CA GLN A 43 -8.276 -10.588 1.282 1.00 0.00 C ATOM 608 C GLN A 43 -7.147 -10.738 0.269 1.00 0.00 C ATOM 609 O GLN A 43 -6.827 -11.848 -0.159 1.00 0.00 O ATOM 610 CB GLN A 43 -9.554 -10.133 0.575 1.00 0.00 C ATOM 611 CG GLN A 43 -10.390 -11.281 0.032 1.00 0.00 C ATOM 612 CD GLN A 43 -11.238 -11.942 1.101 1.00 0.00 C ATOM 613 OE1 GLN A 43 -12.274 -11.412 1.504 1.00 0.00 O ATOM 614 NE2 GLN A 43 -10.802 -13.106 1.567 1.00 0.00 N ATOM 0 H GLN A 43 -8.587 -8.888 2.470 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.452 -11.557 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -10.158 -9.552 1.272 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.288 -9.468 -0.247 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -11.038 -10.910 -0.762 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.731 -12.025 -0.416 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.938 -13.509 1.205 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.331 -13.597 2.287 1.00 0.00 H new ATOM 623 N ASP A 44 -6.546 -9.616 -0.111 1.00 0.00 N ATOM 624 CA ASP A 44 -5.451 -9.623 -1.074 1.00 0.00 C ATOM 625 C ASP A 44 -4.152 -10.078 -0.417 1.00 0.00 C ATOM 626 O ASP A 44 -3.503 -11.014 -0.883 1.00 0.00 O ATOM 627 CB ASP A 44 -5.269 -8.231 -1.682 1.00 0.00 C ATOM 628 CG ASP A 44 -6.555 -7.683 -2.269 1.00 0.00 C ATOM 629 OD1 ASP A 44 -6.961 -8.153 -3.352 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.156 -6.785 -1.644 1.00 0.00 O ATOM 0 H ASP A 44 -6.799 -8.690 0.233 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.702 -10.327 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.903 -7.548 -0.916 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.507 -8.274 -2.460 1.00 0.00 H new ATOM 635 N VAL A 45 -3.778 -9.409 0.669 1.00 0.00 N ATOM 636 CA VAL A 45 -2.557 -9.745 1.391 1.00 0.00 C ATOM 637 C VAL A 45 -2.487 -11.238 1.689 1.00 0.00 C ATOM 638 O VAL A 45 -1.506 -11.903 1.357 1.00 0.00 O ATOM 639 CB VAL A 45 -2.454 -8.963 2.715 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.229 -9.403 3.501 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.417 -7.466 2.447 1.00 0.00 C ATOM 0 H VAL A 45 -4.303 -8.631 1.068 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.723 -9.467 0.747 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.338 -9.180 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.173 -8.840 4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.303 -10.467 3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.332 -9.218 2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.344 -6.929 3.393 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.552 -7.229 1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.328 -7.167 1.929 1.00 0.00 H new ATOM 651 N ARG A 46 -3.536 -11.760 2.317 1.00 0.00 N ATOM 652 CA ARG A 46 -3.594 -13.176 2.661 1.00 0.00 C ATOM 653 C ARG A 46 -3.201 -14.041 1.468 1.00 0.00 C ATOM 654 O ARG A 46 -2.415 -14.979 1.601 1.00 0.00 O ATOM 655 CB ARG A 46 -4.999 -13.550 3.135 1.00 0.00 C ATOM 656 CG ARG A 46 -5.018 -14.675 4.158 1.00 0.00 C ATOM 657 CD ARG A 46 -4.662 -16.010 3.523 1.00 0.00 C ATOM 658 NE ARG A 46 -5.572 -16.360 2.436 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.846 -16.687 2.621 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.358 -16.708 3.844 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.612 -16.993 1.581 1.00 0.00 N ATOM 0 H ARG A 46 -4.357 -11.224 2.598 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.885 -13.358 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.474 -12.669 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.598 -13.844 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.313 -14.452 4.959 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.007 -14.739 4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.641 -15.969 3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.688 -16.791 4.283 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.210 -16.353 1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.773 -16.473 4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.337 -16.959 3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.222 -16.977 0.638 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.590 -17.244 1.724 1.00 0.00 H new ATOM 675 N ALA A 47 -3.753 -13.720 0.302 1.00 0.00 N ATOM 676 CA ALA A 47 -3.458 -14.466 -0.914 1.00 0.00 C ATOM 677 C ALA A 47 -1.955 -14.547 -1.159 1.00 0.00 C ATOM 678 O ALA A 47 -1.449 -15.560 -1.642 1.00 0.00 O ATOM 679 CB ALA A 47 -4.156 -13.829 -2.107 1.00 0.00 C ATOM 0 H ALA A 47 -4.407 -12.948 0.175 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.833 -15.481 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.927 -14.397 -3.009 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.233 -13.830 -1.942 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.809 -12.803 -2.226 1.00 0.00 H new ATOM 685 N LEU A 48 -1.248 -13.474 -0.824 1.00 0.00 N ATOM 686 CA LEU A 48 0.198 -13.423 -1.009 1.00 0.00 C ATOM 687 C LEU A 48 0.896 -14.455 -0.129 1.00 0.00 C ATOM 688 O LEU A 48 1.978 -14.938 -0.459 1.00 0.00 O ATOM 689 CB LEU A 48 0.725 -12.022 -0.688 1.00 0.00 C ATOM 690 CG LEU A 48 -0.038 -10.876 -1.351 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.673 -9.553 -1.116 1.00 0.00 C ATOM 692 CD2 LEU A 48 -0.201 -11.137 -2.841 1.00 0.00 C ATOM 0 H LEU A 48 -1.652 -12.628 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 48 0.414 -13.655 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.698 -11.879 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.770 -11.965 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.029 -10.817 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.114 -8.749 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.738 -9.360 -0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.677 -9.599 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.747 -10.311 -3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.782 -11.223 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.755 -12.064 -2.990 1.00 0.00 H new ATOM 704 N GLY A 49 0.266 -14.789 0.994 1.00 0.00 N ATOM 705 CA GLY A 49 0.841 -15.762 1.905 1.00 0.00 C ATOM 706 C GLY A 49 0.894 -15.258 3.333 1.00 0.00 C ATOM 707 O GLY A 49 0.790 -16.041 4.278 1.00 0.00 O ATOM 0 H GLY A 49 -0.631 -14.404 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.255 -16.680 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.849 -16.014 1.574 1.00 0.00 H new ATOM 711 N ILE A 50 1.058 -13.949 3.491 1.00 0.00 N ATOM 712 CA ILE A 50 1.125 -13.343 4.815 1.00 0.00 C ATOM 713 C ILE A 50 -0.194 -13.506 5.562 1.00 0.00 C ATOM 714 O ILE A 50 -1.170 -12.809 5.282 1.00 0.00 O ATOM 715 CB ILE A 50 1.473 -11.845 4.731 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.549 -11.608 3.669 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.936 -11.332 6.086 1.00 0.00 C ATOM 718 CD1 ILE A 50 1.988 -11.290 2.301 1.00 0.00 C ATOM 0 H ILE A 50 1.147 -13.288 2.719 1.00 0.00 H new ATOM 0 HA ILE A 50 1.914 -13.861 5.360 1.00 0.00 H new ATOM 0 HB ILE A 50 0.577 -11.294 4.443 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.190 -10.787 3.990 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.179 -12.495 3.597 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.178 -10.272 6.010 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.141 -11.471 6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.821 -11.885 6.401 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.807 -11.134 1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.370 -12.120 1.959 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.382 -10.386 2.358 1.00 0.00 H new ATOM 730 N THR A 51 -0.217 -14.430 6.517 1.00 0.00 N ATOM 731 CA THR A 51 -1.416 -14.685 7.306 1.00 0.00 C ATOM 732 C THR A 51 -1.160 -14.441 8.789 1.00 0.00 C ATOM 733 O THR A 51 -2.067 -14.069 9.533 1.00 0.00 O ATOM 734 CB THR A 51 -1.919 -16.128 7.114 1.00 0.00 C ATOM 735 OG1 THR A 51 -0.982 -17.053 7.678 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.120 -16.439 5.639 1.00 0.00 C ATOM 0 H THR A 51 0.582 -15.015 6.763 1.00 0.00 H new ATOM 0 HA THR A 51 -2.180 -13.992 6.953 1.00 0.00 H new ATOM 0 HB THR A 51 -2.877 -16.226 7.624 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.310 -17.968 7.553 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.475 -17.463 5.528 1.00 0.00 H new ATOM 0 HG22 THR A 51 -2.855 -15.752 5.219 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.174 -16.324 5.111 1.00 0.00 H new ATOM 744 N LEU A 52 0.081 -14.653 9.213 1.00 0.00 N ATOM 745 CA LEU A 52 0.457 -14.455 10.609 1.00 0.00 C ATOM 746 C LEU A 52 -0.013 -13.094 11.111 1.00 0.00 C ATOM 747 O LEU A 52 0.532 -12.058 10.732 1.00 0.00 O ATOM 748 CB LEU A 52 1.974 -14.576 10.772 1.00 0.00 C ATOM 749 CG LEU A 52 2.513 -16.007 10.764 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.854 -16.441 9.347 1.00 0.00 C ATOM 751 CD2 LEU A 52 3.733 -16.121 11.665 1.00 0.00 C ATOM 0 H LEU A 52 0.844 -14.962 8.611 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.028 -15.229 11.204 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.456 -14.018 9.970 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.263 -14.100 11.709 1.00 0.00 H new ATOM 0 HG LEU A 52 1.737 -16.669 11.149 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.236 -17.462 9.361 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.958 -16.397 8.728 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.613 -15.775 8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.104 -17.146 11.648 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.512 -15.447 11.309 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.458 -15.852 12.685 1.00 0.00 H new ATOM 763 N MET A 53 -1.030 -13.105 11.967 1.00 0.00 N ATOM 764 CA MET A 53 -1.574 -11.871 12.523 1.00 0.00 C ATOM 765 C MET A 53 -0.462 -10.867 12.810 1.00 0.00 C ATOM 766 O MET A 53 -0.486 -9.741 12.315 1.00 0.00 O ATOM 767 CB MET A 53 -2.355 -12.165 13.805 1.00 0.00 C ATOM 768 CG MET A 53 -3.790 -12.599 13.557 1.00 0.00 C ATOM 769 SD MET A 53 -3.900 -14.096 12.558 1.00 0.00 S ATOM 770 CE MET A 53 -4.892 -13.516 11.185 1.00 0.00 C ATOM 0 H MET A 53 -1.494 -13.954 12.290 1.00 0.00 H new ATOM 0 HA MET A 53 -2.250 -11.437 11.786 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.839 -12.946 14.364 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.357 -11.273 14.432 1.00 0.00 H new ATOM 0 HG2 MET A 53 -4.285 -12.768 14.513 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.328 -11.793 13.058 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.988 -14.310 10.444 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.881 -13.234 11.545 1.00 0.00 H new ATOM 0 HE3 MET A 53 -4.411 -12.651 10.729 1.00 0.00 H new ATOM 780 N GLY A 54 0.513 -11.284 13.613 1.00 0.00 N ATOM 781 CA GLY A 54 1.620 -10.409 13.951 1.00 0.00 C ATOM 782 C GLY A 54 2.137 -9.637 12.753 1.00 0.00 C ATOM 783 O GLY A 54 2.495 -8.465 12.868 1.00 0.00 O ATOM 0 H GLY A 54 0.555 -12.212 14.035 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.302 -9.707 14.722 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.431 -11.001 14.375 1.00 0.00 H new ATOM 787 N HIS A 55 2.178 -10.296 11.600 1.00 0.00 N ATOM 788 CA HIS A 55 2.656 -9.665 10.375 1.00 0.00 C ATOM 789 C HIS A 55 1.499 -9.047 9.595 1.00 0.00 C ATOM 790 O HIS A 55 1.484 -7.843 9.340 1.00 0.00 O ATOM 791 CB HIS A 55 3.388 -10.685 9.502 1.00 0.00 C ATOM 792 CG HIS A 55 4.460 -11.436 10.230 1.00 0.00 C ATOM 793 ND1 HIS A 55 5.326 -12.308 9.604 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.804 -11.442 11.539 1.00 0.00 C ATOM 795 CE1 HIS A 55 6.156 -12.818 10.497 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.860 -12.308 11.679 1.00 0.00 N ATOM 0 H HIS A 55 1.886 -11.267 11.488 1.00 0.00 H new ATOM 0 HA HIS A 55 3.350 -8.871 10.652 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.664 -11.396 9.104 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.831 -10.170 8.650 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.335 -10.872 12.327 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.942 -13.530 10.295 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.338 -12.523 12.554 1.00 0.00 H new ATOM 805 N GLN A 56 0.534 -9.880 9.218 1.00 0.00 N ATOM 806 CA GLN A 56 -0.625 -9.415 8.465 1.00 0.00 C ATOM 807 C GLN A 56 -1.051 -8.025 8.927 1.00 0.00 C ATOM 808 O GLN A 56 -1.396 -7.168 8.113 1.00 0.00 O ATOM 809 CB GLN A 56 -1.788 -10.396 8.621 1.00 0.00 C ATOM 810 CG GLN A 56 -1.852 -11.443 7.521 1.00 0.00 C ATOM 811 CD GLN A 56 -3.251 -11.990 7.317 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.049 -12.051 8.254 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.557 -12.392 6.089 1.00 0.00 N ATOM 0 H GLN A 56 0.532 -10.879 9.422 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.345 -9.359 7.413 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.702 -10.898 9.585 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.724 -9.838 8.635 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.497 -11.006 6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.177 -12.263 7.766 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.865 -12.323 5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.484 -12.769 5.892 1.00 0.00 H new ATOM 822 N LYS A 57 -1.025 -7.808 10.237 1.00 0.00 N ATOM 823 CA LYS A 57 -1.408 -6.522 10.808 1.00 0.00 C ATOM 824 C LYS A 57 -0.482 -5.413 10.319 1.00 0.00 C ATOM 825 O LYS A 57 -0.936 -4.327 9.955 1.00 0.00 O ATOM 826 CB LYS A 57 -1.376 -6.590 12.337 1.00 0.00 C ATOM 827 CG LYS A 57 -2.298 -7.648 12.918 1.00 0.00 C ATOM 828 CD LYS A 57 -3.720 -7.132 13.062 1.00 0.00 C ATOM 829 CE LYS A 57 -4.514 -7.959 14.061 1.00 0.00 C ATOM 830 NZ LYS A 57 -5.051 -9.205 13.447 1.00 0.00 N ATOM 0 H LYS A 57 -0.742 -8.507 10.924 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.423 -6.295 10.481 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.355 -6.791 12.662 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.653 -5.617 12.742 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.293 -8.528 12.275 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.924 -7.962 13.892 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.700 -6.091 13.384 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.217 -7.156 12.092 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.877 -8.216 14.907 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.338 -7.363 14.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.329 -9.870 14.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.880 -8.975 12.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.319 -9.642 12.851 1.00 0.00 H new ATOM 844 N LYS A 58 0.816 -5.692 10.311 1.00 0.00 N ATOM 845 CA LYS A 58 1.806 -4.719 9.864 1.00 0.00 C ATOM 846 C LYS A 58 1.528 -4.280 8.430 1.00 0.00 C ATOM 847 O LYS A 58 1.178 -3.125 8.182 1.00 0.00 O ATOM 848 CB LYS A 58 3.214 -5.311 9.962 1.00 0.00 C ATOM 849 CG LYS A 58 3.911 -5.007 11.277 1.00 0.00 C ATOM 850 CD LYS A 58 3.097 -5.493 12.465 1.00 0.00 C ATOM 851 CE LYS A 58 2.129 -4.425 12.951 1.00 0.00 C ATOM 852 NZ LYS A 58 1.758 -4.622 14.380 1.00 0.00 N ATOM 0 H LYS A 58 1.208 -6.585 10.609 1.00 0.00 H new ATOM 0 HA LYS A 58 1.739 -3.846 10.513 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.155 -6.392 9.833 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.819 -4.925 9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.892 -5.482 11.288 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.076 -3.933 11.363 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.542 -6.389 12.185 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.768 -5.774 13.277 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.581 -3.441 12.825 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.229 -4.443 12.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.097 -3.874 14.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.304 -5.550 14.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.613 -4.579 14.970 1.00 0.00 H new ATOM 866 N ILE A 59 1.684 -5.207 7.491 1.00 0.00 N ATOM 867 CA ILE A 59 1.446 -4.914 6.083 1.00 0.00 C ATOM 868 C ILE A 59 0.106 -4.214 5.885 1.00 0.00 C ATOM 869 O ILE A 59 0.055 -3.052 5.481 1.00 0.00 O ATOM 870 CB ILE A 59 1.473 -6.196 5.229 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.842 -6.873 5.330 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.141 -5.874 3.780 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.900 -8.223 4.649 1.00 0.00 C ATOM 0 H ILE A 59 1.974 -6.167 7.679 1.00 0.00 H new ATOM 0 HA ILE A 59 2.250 -4.253 5.759 1.00 0.00 H new ATOM 0 HB ILE A 59 0.719 -6.885 5.610 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.595 -6.220 4.889 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.102 -6.994 6.382 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.164 -6.790 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.147 -5.431 3.724 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.874 -5.170 3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.899 -8.644 4.761 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.171 -8.892 5.106 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.672 -8.106 3.590 1.00 0.00 H new ATOM 885 N LEU A 60 -0.976 -4.927 6.174 1.00 0.00 N ATOM 886 CA LEU A 60 -2.318 -4.374 6.030 1.00 0.00 C ATOM 887 C LEU A 60 -2.432 -3.030 6.742 1.00 0.00 C ATOM 888 O LEU A 60 -2.743 -2.012 6.125 1.00 0.00 O ATOM 889 CB LEU A 60 -3.357 -5.349 6.588 1.00 0.00 C ATOM 890 CG LEU A 60 -3.645 -6.563 5.704 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.554 -7.546 6.425 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.268 -6.127 4.387 1.00 0.00 C ATOM 0 H LEU A 60 -0.951 -5.890 6.510 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.508 -4.220 4.968 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -3.017 -5.700 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.289 -4.808 6.752 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.701 -7.064 5.489 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.747 -8.403 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.070 -7.884 7.342 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.497 -7.057 6.671 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.466 -7.004 3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.203 -5.602 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.582 -5.462 3.862 1.00 0.00 H new ATOM 904 N GLY A 61 -2.177 -3.035 8.047 1.00 0.00 N ATOM 905 CA GLY A 61 -2.256 -1.811 8.823 1.00 0.00 C ATOM 906 C GLY A 61 -1.361 -0.717 8.273 1.00 0.00 C ATOM 907 O GLY A 61 -1.629 0.469 8.466 1.00 0.00 O ATOM 0 H GLY A 61 -1.917 -3.865 8.580 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.288 -1.459 8.837 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.976 -2.020 9.856 1.00 0.00 H new ATOM 911 N SER A 62 -0.294 -1.116 7.589 1.00 0.00 N ATOM 912 CA SER A 62 0.646 -0.162 7.014 1.00 0.00 C ATOM 913 C SER A 62 0.101 0.425 5.716 1.00 0.00 C ATOM 914 O SER A 62 0.447 1.543 5.333 1.00 0.00 O ATOM 915 CB SER A 62 1.996 -0.835 6.756 1.00 0.00 C ATOM 916 OG SER A 62 2.973 0.114 6.365 1.00 0.00 O ATOM 0 H SER A 62 -0.059 -2.094 7.419 1.00 0.00 H new ATOM 0 HA SER A 62 0.783 0.649 7.729 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.326 -1.351 7.657 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.886 -1.590 5.978 1.00 0.00 H new ATOM 0 HG SER A 62 3.201 0.683 7.130 1.00 0.00 H new ATOM 922 N ILE A 63 -0.753 -0.339 5.043 1.00 0.00 N ATOM 923 CA ILE A 63 -1.348 0.105 3.788 1.00 0.00 C ATOM 924 C ILE A 63 -2.537 1.026 4.038 1.00 0.00 C ATOM 925 O ILE A 63 -2.577 2.151 3.542 1.00 0.00 O ATOM 926 CB ILE A 63 -1.809 -1.089 2.931 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.600 -1.876 2.420 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.664 -0.607 1.768 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.958 -3.226 1.841 1.00 0.00 C ATOM 0 H ILE A 63 -1.048 -1.267 5.345 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.575 0.653 3.249 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.413 -1.751 3.552 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.089 -1.287 1.658 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.104 -2.017 3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.982 -1.462 1.172 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.541 -0.086 2.152 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.082 0.073 1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.052 -3.727 1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.442 -3.833 2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.638 -3.092 1.000 1.00 0.00 H new ATOM 941 N GLN A 64 -3.502 0.540 4.812 1.00 0.00 N ATOM 942 CA GLN A 64 -4.692 1.321 5.129 1.00 0.00 C ATOM 943 C GLN A 64 -4.325 2.764 5.459 1.00 0.00 C ATOM 944 O GLN A 64 -5.056 3.695 5.121 1.00 0.00 O ATOM 945 CB GLN A 64 -5.442 0.692 6.304 1.00 0.00 C ATOM 946 CG GLN A 64 -5.023 1.241 7.658 1.00 0.00 C ATOM 947 CD GLN A 64 -5.863 0.694 8.796 1.00 0.00 C ATOM 948 OE1 GLN A 64 -7.067 0.483 8.649 1.00 0.00 O ATOM 949 NE2 GLN A 64 -5.230 0.460 9.939 1.00 0.00 N ATOM 0 H GLN A 64 -3.483 -0.390 5.231 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.339 1.322 4.252 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.511 0.855 6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.280 -0.386 6.292 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.975 0.998 7.836 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -5.100 2.328 7.645 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.231 0.649 10.017 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.743 0.091 10.740 1.00 0.00 H new ATOM 958 N THR A 65 -3.186 2.942 6.122 1.00 0.00 N ATOM 959 CA THR A 65 -2.722 4.271 6.500 1.00 0.00 C ATOM 960 C THR A 65 -1.969 4.937 5.353 1.00 0.00 C ATOM 961 O THR A 65 -1.976 6.160 5.222 1.00 0.00 O ATOM 962 CB THR A 65 -1.806 4.216 7.737 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.657 5.527 8.295 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.439 3.656 7.373 1.00 0.00 C ATOM 0 H THR A 65 -2.568 2.182 6.408 1.00 0.00 H new ATOM 0 HA THR A 65 -3.608 4.859 6.740 1.00 0.00 H new ATOM 0 HB THR A 65 -2.266 3.558 8.474 1.00 0.00 H new ATOM 0 HG1 THR A 65 -1.075 5.483 9.082 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.191 3.627 8.262 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.553 2.647 6.976 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.026 4.292 6.620 1.00 0.00 H new ATOM 972 N MET A 66 -1.322 4.123 4.525 1.00 0.00 N ATOM 973 CA MET A 66 -0.566 4.635 3.388 1.00 0.00 C ATOM 974 C MET A 66 -1.499 5.231 2.339 1.00 0.00 C ATOM 975 O MET A 66 -1.143 6.187 1.650 1.00 0.00 O ATOM 976 CB MET A 66 0.276 3.519 2.765 1.00 0.00 C ATOM 977 CG MET A 66 1.704 3.473 3.284 1.00 0.00 C ATOM 978 SD MET A 66 2.866 2.833 2.063 1.00 0.00 S ATOM 979 CE MET A 66 2.061 1.302 1.599 1.00 0.00 C ATOM 0 H MET A 66 -1.306 3.108 4.620 1.00 0.00 H new ATOM 0 HA MET A 66 0.096 5.422 3.748 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.204 2.560 2.961 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.295 3.651 1.683 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.011 4.476 3.581 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.742 2.850 4.178 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.761 0.675 1.047 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.734 0.777 2.496 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.197 1.521 0.971 1.00 0.00 H new