USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 456 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 Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.36! X(o=-1.4!,f=-1.5) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0035 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 38 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.24) USER MOD Single : A 42 SER OG : rot -117:sc= 1.49 USER MOD Single : A 47 LYS NZ :NH3+ -106:sc= 0.579 (180deg=-0.792) USER MOD Single : A 48 CYS SG : rot 160:sc= -2.97 USER MOD Single : A 51 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-0.45) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc=-0.00131 X(o=-0.0013,f=-0.026) USER MOD Single : A 63 GLN : amide:sc= -0.0988 K(o=-0.099,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 11.276 4.487 -3.506 1.00 0.00 N ATOM 60 CA GLY A 7 10.191 3.731 -2.908 1.00 0.00 C ATOM 61 C GLY A 7 9.726 4.324 -1.593 1.00 0.00 C ATOM 62 O GLY A 7 10.509 4.459 -0.653 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.352 3.694 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.515 2.703 -2.745 1.00 0.00 H new ATOM 66 N LEU A 8 8.448 4.683 -1.527 1.00 0.00 N ATOM 67 CA LEU A 8 7.880 5.267 -0.318 1.00 0.00 C ATOM 68 C LEU A 8 7.340 4.183 0.610 1.00 0.00 C ATOM 69 O LEU A 8 7.171 3.032 0.204 1.00 0.00 O ATOM 70 CB LEU A 8 6.762 6.248 -0.678 1.00 0.00 C ATOM 71 CG LEU A 8 7.206 7.662 -1.054 1.00 0.00 C ATOM 72 CD1 LEU A 8 8.041 8.274 0.060 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.987 7.646 -2.361 1.00 0.00 C ATOM 0 H LEU A 8 7.787 4.580 -2.297 1.00 0.00 H new ATOM 0 HA LEU A 8 8.673 5.803 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.196 5.833 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.079 6.316 0.169 1.00 0.00 H new ATOM 0 HG LEU A 8 6.316 8.276 -1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.348 9.280 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.449 8.321 0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.925 7.660 0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.295 8.661 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.869 7.016 -2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.356 7.250 -3.157 1.00 0.00 H new ATOM 85 N LEU A 9 7.070 4.557 1.855 1.00 0.00 N ATOM 86 CA LEU A 9 6.547 3.617 2.841 1.00 0.00 C ATOM 87 C LEU A 9 5.183 4.068 3.353 1.00 0.00 C ATOM 88 O LEU A 9 4.976 5.246 3.642 1.00 0.00 O ATOM 89 CB LEU A 9 7.523 3.478 4.010 1.00 0.00 C ATOM 90 CG LEU A 9 8.943 3.037 3.651 1.00 0.00 C ATOM 91 CD1 LEU A 9 9.909 3.380 4.774 1.00 0.00 C ATOM 92 CD2 LEU A 9 8.978 1.545 3.353 1.00 0.00 C ATOM 0 H LEU A 9 7.204 5.505 2.207 1.00 0.00 H new ATOM 0 HA LEU A 9 6.430 2.648 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.581 4.437 4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.110 2.761 4.719 1.00 0.00 H new ATOM 0 HG LEU A 9 9.254 3.574 2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.914 3.059 4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.905 4.457 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.601 2.870 5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.996 1.248 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.647 0.991 4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.317 1.326 2.515 1.00 0.00 H new ATOM 104 N ALA A 10 4.256 3.122 3.464 1.00 0.00 N ATOM 105 CA ALA A 10 2.914 3.421 3.946 1.00 0.00 C ATOM 106 C ALA A 10 2.380 2.292 4.822 1.00 0.00 C ATOM 107 O ALA A 10 2.781 1.138 4.674 1.00 0.00 O ATOM 108 CB ALA A 10 1.976 3.670 2.774 1.00 0.00 C ATOM 0 H ALA A 10 4.410 2.142 3.226 1.00 0.00 H new ATOM 0 HA ALA A 10 2.966 4.324 4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.977 3.892 3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.341 4.515 2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.938 2.782 2.143 1.00 0.00 H new ATOM 114 N ARG A 11 1.476 2.634 5.734 1.00 0.00 N ATOM 115 CA ARG A 11 0.890 1.649 6.635 1.00 0.00 C ATOM 116 C ARG A 11 -0.433 1.125 6.081 1.00 0.00 C ATOM 117 O ARG A 11 -1.019 1.723 5.180 1.00 0.00 O ATOM 118 CB ARG A 11 0.669 2.261 8.019 1.00 0.00 C ATOM 119 CG ARG A 11 0.239 1.250 9.070 1.00 0.00 C ATOM 120 CD ARG A 11 0.187 1.875 10.455 1.00 0.00 C ATOM 121 NE ARG A 11 1.498 1.894 11.098 1.00 0.00 N ATOM 122 CZ ARG A 11 1.817 2.711 12.095 1.00 0.00 C ATOM 123 NH1 ARG A 11 0.923 3.572 12.562 1.00 0.00 N ATOM 124 NH2 ARG A 11 3.031 2.669 12.627 1.00 0.00 N ATOM 0 H ARG A 11 1.134 3.585 5.868 1.00 0.00 H new ATOM 0 HA ARG A 11 1.585 0.813 6.721 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.591 2.742 8.346 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.089 3.041 7.945 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.742 0.851 8.813 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.934 0.410 9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.194 2.893 10.379 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.514 1.319 11.077 1.00 0.00 H new ATOM 0 HE ARG A 11 2.208 1.243 10.763 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.012 3.608 12.155 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.170 4.199 13.328 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.722 2.008 12.270 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.274 3.297 13.393 1.00 0.00 H new ATOM 138 N ALA A 12 -0.895 0.006 6.628 1.00 0.00 N ATOM 139 CA ALA A 12 -2.147 -0.598 6.190 1.00 0.00 C ATOM 140 C ALA A 12 -3.213 -0.500 7.277 1.00 0.00 C ATOM 141 O ALA A 12 -3.224 -1.290 8.222 1.00 0.00 O ATOM 142 CB ALA A 12 -1.924 -2.050 5.796 1.00 0.00 C ATOM 0 H ALA A 12 -0.421 -0.501 7.376 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.502 -0.048 5.319 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.868 -2.488 5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.202 -2.099 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.542 -2.605 6.653 1.00 0.00 H new ATOM 148 N LEU A 13 -4.106 0.473 7.138 1.00 0.00 N ATOM 149 CA LEU A 13 -5.176 0.674 8.109 1.00 0.00 C ATOM 150 C LEU A 13 -6.151 -0.500 8.096 1.00 0.00 C ATOM 151 O LEU A 13 -6.632 -0.931 9.144 1.00 0.00 O ATOM 152 CB LEU A 13 -5.923 1.975 7.812 1.00 0.00 C ATOM 153 CG LEU A 13 -5.056 3.223 7.640 1.00 0.00 C ATOM 154 CD1 LEU A 13 -5.880 4.372 7.080 1.00 0.00 C ATOM 155 CD2 LEU A 13 -4.419 3.616 8.964 1.00 0.00 C ATOM 0 H LEU A 13 -4.111 1.135 6.362 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.727 0.738 9.100 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.508 1.835 6.903 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.630 2.157 8.621 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.260 2.995 6.931 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.247 5.251 6.964 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.288 4.088 6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.697 4.601 7.764 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.806 4.506 8.823 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.200 3.826 9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.795 2.798 9.324 1.00 0.00 H new ATOM 167 N TYR A 14 -6.435 -1.013 6.905 1.00 0.00 N ATOM 168 CA TYR A 14 -7.352 -2.137 6.756 1.00 0.00 C ATOM 169 C TYR A 14 -6.768 -3.197 5.827 1.00 0.00 C ATOM 170 O TYR A 14 -6.093 -2.877 4.848 1.00 0.00 O ATOM 171 CB TYR A 14 -8.699 -1.654 6.214 1.00 0.00 C ATOM 172 CG TYR A 14 -9.242 -0.442 6.935 1.00 0.00 C ATOM 173 CD1 TYR A 14 -10.061 -0.581 8.049 1.00 0.00 C ATOM 174 CD2 TYR A 14 -8.938 0.843 6.502 1.00 0.00 C ATOM 175 CE1 TYR A 14 -10.561 0.524 8.710 1.00 0.00 C ATOM 176 CE2 TYR A 14 -9.432 1.954 7.158 1.00 0.00 C ATOM 177 CZ TYR A 14 -10.243 1.789 8.261 1.00 0.00 C ATOM 178 OH TYR A 14 -10.739 2.893 8.917 1.00 0.00 O ATOM 0 H TYR A 14 -6.044 -0.669 6.028 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.502 -2.584 7.739 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.592 -1.419 5.155 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.423 -2.465 6.288 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.311 -1.570 8.404 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.304 0.975 5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.197 0.398 9.574 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.185 2.946 6.809 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.420 3.707 8.475 1.00 0.00 H new ATOM 188 N ASP A 15 -7.032 -4.460 6.142 1.00 0.00 N ATOM 189 CA ASP A 15 -6.535 -5.569 5.337 1.00 0.00 C ATOM 190 C ASP A 15 -7.259 -5.634 3.995 1.00 0.00 C ATOM 191 O ASP A 15 -8.345 -5.078 3.837 1.00 0.00 O ATOM 192 CB ASP A 15 -6.708 -6.891 6.087 1.00 0.00 C ATOM 193 CG ASP A 15 -8.034 -6.972 6.818 1.00 0.00 C ATOM 194 OD1 ASP A 15 -9.082 -7.029 6.141 1.00 0.00 O ATOM 195 OD2 ASP A 15 -8.024 -6.980 8.066 1.00 0.00 O ATOM 0 H ASP A 15 -7.588 -4.741 6.950 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.474 -5.402 5.150 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.634 -7.718 5.381 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.894 -7.009 6.802 1.00 0.00 H new ATOM 200 N ASN A 16 -6.648 -6.315 3.031 1.00 0.00 N ATOM 201 CA ASN A 16 -7.233 -6.451 1.702 1.00 0.00 C ATOM 202 C ASN A 16 -7.137 -7.892 1.210 1.00 0.00 C ATOM 203 O ASN A 16 -6.072 -8.507 1.263 1.00 0.00 O ATOM 204 CB ASN A 16 -6.532 -5.515 0.716 1.00 0.00 C ATOM 205 CG ASN A 16 -6.865 -5.842 -0.727 1.00 0.00 C ATOM 206 OD1 ASN A 16 -8.016 -6.120 -1.063 1.00 0.00 O ATOM 207 ND2 ASN A 16 -5.855 -5.811 -1.589 1.00 0.00 N ATOM 0 H ASN A 16 -5.748 -6.781 3.145 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.286 -6.178 1.766 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.821 -4.486 0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.454 -5.580 0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.018 -6.023 -2.573 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.916 -5.575 -1.267 1.00 0.00 H new ATOM 214 N CYS A 17 -8.257 -8.423 0.731 1.00 0.00 N ATOM 215 CA CYS A 17 -8.299 -9.792 0.229 1.00 0.00 C ATOM 216 C CYS A 17 -8.467 -9.810 -1.286 1.00 0.00 C ATOM 217 O CYS A 17 -9.572 -9.949 -1.811 1.00 0.00 O ATOM 218 CB CYS A 17 -9.441 -10.565 0.891 1.00 0.00 C ATOM 219 SG CYS A 17 -9.009 -11.300 2.485 1.00 0.00 S ATOM 0 H CYS A 17 -9.147 -7.927 0.680 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.353 -10.273 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.287 -9.893 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.770 -11.355 0.216 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.039 -11.930 2.966 1.00 0.00 H new ATOM 225 N PRO A 18 -7.346 -9.665 -2.008 1.00 0.00 N ATOM 226 CA PRO A 18 -7.344 -9.661 -3.474 1.00 0.00 C ATOM 227 C PRO A 18 -7.659 -11.033 -4.059 1.00 0.00 C ATOM 228 O PRO A 18 -7.278 -12.060 -3.497 1.00 0.00 O ATOM 229 CB PRO A 18 -5.912 -9.246 -3.825 1.00 0.00 C ATOM 230 CG PRO A 18 -5.099 -9.657 -2.646 1.00 0.00 C ATOM 231 CD PRO A 18 -5.995 -9.495 -1.449 1.00 0.00 C ATOM 0 HA PRO A 18 -8.107 -8.998 -3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.568 -9.739 -4.734 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.842 -8.172 -3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.762 -10.689 -2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.207 -9.038 -2.552 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.781 -10.240 -0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.872 -8.516 -0.985 1.00 0.00 H new ATOM 239 N ASP A 19 -8.357 -11.043 -5.189 1.00 0.00 N ATOM 240 CA ASP A 19 -8.723 -12.290 -5.851 1.00 0.00 C ATOM 241 C ASP A 19 -7.667 -12.690 -6.877 1.00 0.00 C ATOM 242 O ASP A 19 -7.356 -13.872 -7.033 1.00 0.00 O ATOM 243 CB ASP A 19 -10.086 -12.151 -6.531 1.00 0.00 C ATOM 244 CG ASP A 19 -10.704 -13.494 -6.868 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.943 -14.458 -7.094 1.00 0.00 O ATOM 246 OD2 ASP A 19 -11.949 -13.580 -6.905 1.00 0.00 O ATOM 0 H ASP A 19 -8.681 -10.202 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.782 -13.071 -5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.760 -11.598 -5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.975 -11.566 -7.444 1.00 0.00 H new ATOM 251 N CYS A 20 -7.122 -11.700 -7.574 1.00 0.00 N ATOM 252 CA CYS A 20 -6.102 -11.949 -8.588 1.00 0.00 C ATOM 253 C CYS A 20 -4.733 -11.477 -8.109 1.00 0.00 C ATOM 254 O CYS A 20 -4.590 -10.994 -6.986 1.00 0.00 O ATOM 255 CB CYS A 20 -6.470 -11.245 -9.895 1.00 0.00 C ATOM 256 SG CYS A 20 -7.562 -12.205 -10.969 1.00 0.00 S ATOM 0 H CYS A 20 -7.369 -10.717 -7.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.054 -13.024 -8.764 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.952 -10.296 -9.661 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.555 -11.012 -10.440 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.818 -11.525 -12.047 1.00 0.00 H new ATOM 262 N SER A 21 -3.730 -11.621 -8.968 1.00 0.00 N ATOM 263 CA SER A 21 -2.370 -11.214 -8.631 1.00 0.00 C ATOM 264 C SER A 21 -2.201 -9.706 -8.783 1.00 0.00 C ATOM 265 O SER A 21 -1.488 -9.069 -8.007 1.00 0.00 O ATOM 266 CB SER A 21 -1.362 -11.944 -9.521 1.00 0.00 C ATOM 267 OG SER A 21 -1.690 -11.796 -10.891 1.00 0.00 O ATOM 0 H SER A 21 -3.833 -12.016 -9.903 1.00 0.00 H new ATOM 0 HA SER A 21 -2.185 -11.480 -7.590 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.361 -11.552 -9.339 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.342 -13.002 -9.261 1.00 0.00 H new ATOM 0 HG SER A 21 -1.030 -12.270 -11.439 1.00 0.00 H new ATOM 273 N ASP A 22 -2.863 -9.141 -9.787 1.00 0.00 N ATOM 274 CA ASP A 22 -2.787 -7.707 -10.041 1.00 0.00 C ATOM 275 C ASP A 22 -2.800 -6.922 -8.733 1.00 0.00 C ATOM 276 O ASP A 22 -1.969 -6.040 -8.519 1.00 0.00 O ATOM 277 CB ASP A 22 -3.952 -7.263 -10.928 1.00 0.00 C ATOM 278 CG ASP A 22 -5.221 -8.044 -10.652 1.00 0.00 C ATOM 279 OD1 ASP A 22 -5.516 -8.296 -9.465 1.00 0.00 O ATOM 280 OD2 ASP A 22 -5.920 -8.404 -11.622 1.00 0.00 O ATOM 0 H ASP A 22 -3.458 -9.654 -10.438 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.849 -7.503 -10.557 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.141 -6.201 -10.770 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.674 -7.385 -11.975 1.00 0.00 H new ATOM 285 N GLU A 23 -3.750 -7.248 -7.862 1.00 0.00 N ATOM 286 CA GLU A 23 -3.872 -6.571 -6.576 1.00 0.00 C ATOM 287 C GLU A 23 -2.911 -7.170 -5.553 1.00 0.00 C ATOM 288 O GLU A 23 -2.385 -8.267 -5.746 1.00 0.00 O ATOM 289 CB GLU A 23 -5.309 -6.666 -6.059 1.00 0.00 C ATOM 290 CG GLU A 23 -6.239 -5.620 -6.650 1.00 0.00 C ATOM 291 CD GLU A 23 -7.703 -5.966 -6.458 1.00 0.00 C ATOM 292 OE1 GLU A 23 -8.157 -6.971 -7.045 1.00 0.00 O ATOM 293 OE2 GLU A 23 -8.395 -5.233 -5.721 1.00 0.00 O ATOM 0 H GLU A 23 -4.446 -7.976 -8.023 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.614 -5.522 -6.720 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.702 -7.658 -6.283 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.303 -6.563 -4.974 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.034 -4.654 -6.188 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.031 -5.514 -7.715 1.00 0.00 H new ATOM 300 N LEU A 24 -2.685 -6.442 -4.466 1.00 0.00 N ATOM 301 CA LEU A 24 -1.787 -6.899 -3.411 1.00 0.00 C ATOM 302 C LEU A 24 -2.574 -7.393 -2.202 1.00 0.00 C ATOM 303 O LEU A 24 -3.667 -6.905 -1.918 1.00 0.00 O ATOM 304 CB LEU A 24 -0.842 -5.771 -2.993 1.00 0.00 C ATOM 305 CG LEU A 24 0.535 -6.201 -2.488 1.00 0.00 C ATOM 306 CD1 LEU A 24 1.511 -5.036 -2.542 1.00 0.00 C ATOM 307 CD2 LEU A 24 0.437 -6.751 -1.073 1.00 0.00 C ATOM 0 H LEU A 24 -3.111 -5.532 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.200 -7.729 -3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.703 -5.106 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.328 -5.188 -2.210 1.00 0.00 H new ATOM 0 HG LEU A 24 0.908 -6.992 -3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.486 -5.361 -2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.605 -4.687 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.143 -4.224 -1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.427 -7.052 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.042 -5.981 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.228 -7.614 -1.063 1.00 0.00 H new ATOM 319 N ALA A 25 -2.009 -8.364 -1.491 1.00 0.00 N ATOM 320 CA ALA A 25 -2.656 -8.921 -0.309 1.00 0.00 C ATOM 321 C ALA A 25 -1.858 -8.608 0.952 1.00 0.00 C ATOM 322 O ALA A 25 -0.804 -9.196 1.194 1.00 0.00 O ATOM 323 CB ALA A 25 -2.833 -10.424 -0.464 1.00 0.00 C ATOM 0 H ALA A 25 -1.105 -8.781 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.638 -8.458 -0.210 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.317 -10.827 0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.451 -10.629 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.858 -10.894 -0.591 1.00 0.00 H new ATOM 329 N PHE A 26 -2.367 -7.677 1.752 1.00 0.00 N ATOM 330 CA PHE A 26 -1.701 -7.284 2.989 1.00 0.00 C ATOM 331 C PHE A 26 -2.689 -7.247 4.151 1.00 0.00 C ATOM 332 O PHE A 26 -3.898 -7.144 3.948 1.00 0.00 O ATOM 333 CB PHE A 26 -1.039 -5.914 2.823 1.00 0.00 C ATOM 334 CG PHE A 26 -1.998 -4.829 2.425 1.00 0.00 C ATOM 335 CD1 PHE A 26 -2.712 -4.131 3.385 1.00 0.00 C ATOM 336 CD2 PHE A 26 -2.186 -4.509 1.090 1.00 0.00 C ATOM 337 CE1 PHE A 26 -3.595 -3.131 3.021 1.00 0.00 C ATOM 338 CE2 PHE A 26 -3.067 -3.511 0.721 1.00 0.00 C ATOM 339 CZ PHE A 26 -3.774 -2.822 1.687 1.00 0.00 C ATOM 0 H PHE A 26 -3.238 -7.180 1.566 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.934 -8.026 3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.557 -5.636 3.761 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.254 -5.988 2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.578 -4.370 4.430 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.638 -5.046 0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.144 -2.592 3.779 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.203 -3.270 -0.323 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.465 -2.043 1.400 1.00 0.00 H new ATOM 349 N SER A 27 -2.164 -7.333 5.369 1.00 0.00 N ATOM 350 CA SER A 27 -2.999 -7.314 6.564 1.00 0.00 C ATOM 351 C SER A 27 -2.806 -6.015 7.341 1.00 0.00 C ATOM 352 O SER A 27 -1.760 -5.373 7.248 1.00 0.00 O ATOM 353 CB SER A 27 -2.671 -8.511 7.460 1.00 0.00 C ATOM 354 OG SER A 27 -2.712 -9.723 6.727 1.00 0.00 O ATOM 0 H SER A 27 -1.164 -7.416 5.554 1.00 0.00 H new ATOM 0 HA SER A 27 -4.041 -7.378 6.250 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.682 -8.381 7.898 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.382 -8.557 8.285 1.00 0.00 H new ATOM 0 HG SER A 27 -2.497 -10.472 7.321 1.00 0.00 H new ATOM 360 N ARG A 28 -3.824 -5.635 8.107 1.00 0.00 N ATOM 361 CA ARG A 28 -3.768 -4.412 8.899 1.00 0.00 C ATOM 362 C ARG A 28 -2.470 -4.340 9.698 1.00 0.00 C ATOM 363 O ARG A 28 -1.958 -5.358 10.163 1.00 0.00 O ATOM 364 CB ARG A 28 -4.967 -4.338 9.846 1.00 0.00 C ATOM 365 CG ARG A 28 -4.899 -3.177 10.825 1.00 0.00 C ATOM 366 CD ARG A 28 -4.191 -3.575 12.112 1.00 0.00 C ATOM 367 NE ARG A 28 -4.211 -2.501 13.101 1.00 0.00 N ATOM 368 CZ ARG A 28 -5.246 -2.253 13.897 1.00 0.00 C ATOM 369 NH1 ARG A 28 -6.339 -3.000 13.820 1.00 0.00 N ATOM 370 NH2 ARG A 28 -5.188 -1.258 14.772 1.00 0.00 N ATOM 0 H ARG A 28 -4.696 -6.156 8.196 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.800 -3.564 8.215 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.880 -4.252 9.257 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.035 -5.271 10.406 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.374 -2.340 10.363 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.908 -2.833 11.054 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.669 -4.461 12.529 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.158 -3.844 11.890 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.385 -1.908 13.186 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.387 -3.767 13.149 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.132 -2.808 14.432 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.348 -0.682 14.835 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.983 -1.069 15.382 1.00 0.00 H new ATOM 384 N GLY A 29 -1.941 -3.130 9.851 1.00 0.00 N ATOM 385 CA GLY A 29 -0.707 -2.948 10.593 1.00 0.00 C ATOM 386 C GLY A 29 0.495 -3.516 9.866 1.00 0.00 C ATOM 387 O GLY A 29 1.382 -4.105 10.485 1.00 0.00 O ATOM 0 H GLY A 29 -2.345 -2.272 9.474 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.549 -1.885 10.774 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.798 -3.428 11.568 1.00 0.00 H new ATOM 391 N ASP A 30 0.525 -3.343 8.550 1.00 0.00 N ATOM 392 CA ASP A 30 1.628 -3.844 7.737 1.00 0.00 C ATOM 393 C ASP A 30 2.250 -2.721 6.914 1.00 0.00 C ATOM 394 O ASP A 30 1.543 -1.947 6.267 1.00 0.00 O ATOM 395 CB ASP A 30 1.142 -4.962 6.814 1.00 0.00 C ATOM 396 CG ASP A 30 0.991 -6.286 7.537 1.00 0.00 C ATOM 397 OD1 ASP A 30 0.293 -6.320 8.571 1.00 0.00 O ATOM 398 OD2 ASP A 30 1.571 -7.288 7.068 1.00 0.00 O ATOM 0 H ASP A 30 -0.202 -2.860 8.022 1.00 0.00 H new ATOM 0 HA ASP A 30 2.390 -4.243 8.407 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.184 -4.678 6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.845 -5.080 5.990 1.00 0.00 H new ATOM 403 N ILE A 31 3.576 -2.637 6.942 1.00 0.00 N ATOM 404 CA ILE A 31 4.292 -1.609 6.198 1.00 0.00 C ATOM 405 C ILE A 31 4.524 -2.037 4.753 1.00 0.00 C ATOM 406 O ILE A 31 5.244 -3.000 4.487 1.00 0.00 O ATOM 407 CB ILE A 31 5.649 -1.285 6.850 1.00 0.00 C ATOM 408 CG1 ILE A 31 5.446 -0.789 8.283 1.00 0.00 C ATOM 409 CG2 ILE A 31 6.399 -0.248 6.026 1.00 0.00 C ATOM 410 CD1 ILE A 31 4.570 0.440 8.378 1.00 0.00 C ATOM 0 H ILE A 31 4.176 -3.269 7.472 1.00 0.00 H new ATOM 0 HA ILE A 31 3.668 -0.716 6.214 1.00 0.00 H new ATOM 0 HB ILE A 31 6.246 -2.196 6.882 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.002 -1.588 8.876 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.418 -0.567 8.723 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.356 -0.030 6.500 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.571 -0.636 5.022 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.807 0.666 5.965 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.470 0.735 9.422 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.023 1.254 7.812 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.585 0.217 7.968 1.00 0.00 H new ATOM 422 N LEU A 32 3.911 -1.314 3.822 1.00 0.00 N ATOM 423 CA LEU A 32 4.051 -1.617 2.402 1.00 0.00 C ATOM 424 C LEU A 32 5.013 -0.643 1.730 1.00 0.00 C ATOM 425 O LEU A 32 4.949 0.566 1.957 1.00 0.00 O ATOM 426 CB LEU A 32 2.688 -1.564 1.712 1.00 0.00 C ATOM 427 CG LEU A 32 1.824 -2.820 1.833 1.00 0.00 C ATOM 428 CD1 LEU A 32 2.519 -4.010 1.190 1.00 0.00 C ATOM 429 CD2 LEU A 32 1.506 -3.110 3.293 1.00 0.00 C ATOM 0 H LEU A 32 3.312 -0.514 4.025 1.00 0.00 H new ATOM 0 HA LEU A 32 4.459 -2.624 2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.129 -0.722 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.847 -1.357 0.654 1.00 0.00 H new ATOM 0 HG LEU A 32 0.886 -2.645 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.889 -4.895 1.286 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.694 -3.802 0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.472 -4.187 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.890 -4.007 3.360 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.434 -3.265 3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.966 -2.266 3.722 1.00 0.00 H new ATOM 441 N THR A 33 5.904 -1.176 0.900 1.00 0.00 N ATOM 442 CA THR A 33 6.878 -0.354 0.193 1.00 0.00 C ATOM 443 C THR A 33 6.336 0.105 -1.155 1.00 0.00 C ATOM 444 O THR A 33 6.350 -0.649 -2.129 1.00 0.00 O ATOM 445 CB THR A 33 8.199 -1.115 -0.029 1.00 0.00 C ATOM 446 OG1 THR A 33 8.760 -1.502 1.230 1.00 0.00 O ATOM 447 CG2 THR A 33 9.197 -0.255 -0.791 1.00 0.00 C ATOM 0 H THR A 33 5.971 -2.174 0.701 1.00 0.00 H new ATOM 0 HA THR A 33 7.070 0.517 0.819 1.00 0.00 H new ATOM 0 HB THR A 33 7.984 -2.006 -0.619 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.598 -1.987 1.079 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.122 -0.813 -0.936 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.779 0.014 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.405 0.651 -0.222 1.00 0.00 H new ATOM 455 N ILE A 34 5.860 1.344 -1.205 1.00 0.00 N ATOM 456 CA ILE A 34 5.315 1.903 -2.436 1.00 0.00 C ATOM 457 C ILE A 34 6.405 2.087 -3.487 1.00 0.00 C ATOM 458 O ILE A 34 7.097 3.105 -3.508 1.00 0.00 O ATOM 459 CB ILE A 34 4.628 3.259 -2.183 1.00 0.00 C ATOM 460 CG1 ILE A 34 3.483 3.096 -1.182 1.00 0.00 C ATOM 461 CG2 ILE A 34 4.116 3.845 -3.491 1.00 0.00 C ATOM 462 CD1 ILE A 34 2.915 4.410 -0.694 1.00 0.00 C ATOM 0 H ILE A 34 5.841 1.980 -0.408 1.00 0.00 H new ATOM 0 HA ILE A 34 4.575 1.192 -2.804 1.00 0.00 H new ATOM 0 HB ILE A 34 5.360 3.948 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.686 2.515 -1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.839 2.523 -0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.633 4.803 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.951 3.992 -4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.396 3.160 -3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.108 4.217 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.699 4.985 -0.201 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.528 4.976 -1.541 1.00 0.00 H new ATOM 474 N LEU A 35 6.551 1.095 -4.359 1.00 0.00 N ATOM 475 CA LEU A 35 7.556 1.147 -5.415 1.00 0.00 C ATOM 476 C LEU A 35 7.308 2.330 -6.345 1.00 0.00 C ATOM 477 O LEU A 35 8.223 3.095 -6.648 1.00 0.00 O ATOM 478 CB LEU A 35 7.550 -0.156 -6.216 1.00 0.00 C ATOM 479 CG LEU A 35 7.727 -1.442 -5.408 1.00 0.00 C ATOM 480 CD1 LEU A 35 7.063 -2.613 -6.116 1.00 0.00 C ATOM 481 CD2 LEU A 35 9.203 -1.726 -5.173 1.00 0.00 C ATOM 0 H LEU A 35 5.986 0.245 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 35 8.532 1.275 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.608 -0.220 -6.761 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.345 -0.106 -6.960 1.00 0.00 H new ATOM 0 HG LEU A 35 7.245 -1.309 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.199 -3.519 -5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.998 -2.412 -6.231 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.515 -2.748 -7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.309 -2.645 -4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.709 -1.839 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.650 -0.898 -4.622 1.00 0.00 H new ATOM 493 N GLU A 36 6.064 2.475 -6.792 1.00 0.00 N ATOM 494 CA GLU A 36 5.696 3.566 -7.686 1.00 0.00 C ATOM 495 C GLU A 36 4.355 4.172 -7.282 1.00 0.00 C ATOM 496 O GLU A 36 3.400 3.452 -6.994 1.00 0.00 O ATOM 497 CB GLU A 36 5.630 3.070 -9.132 1.00 0.00 C ATOM 498 CG GLU A 36 4.394 2.238 -9.433 1.00 0.00 C ATOM 499 CD GLU A 36 4.580 1.333 -10.636 1.00 0.00 C ATOM 500 OE1 GLU A 36 5.730 0.919 -10.894 1.00 0.00 O ATOM 501 OE2 GLU A 36 3.576 1.039 -11.318 1.00 0.00 O ATOM 0 H GLU A 36 5.295 1.851 -6.549 1.00 0.00 H new ATOM 0 HA GLU A 36 6.461 4.338 -7.609 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.652 3.928 -9.803 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.519 2.476 -9.345 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.147 1.632 -8.561 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.548 2.902 -9.609 1.00 0.00 H new ATOM 508 N GLN A 37 4.294 5.500 -7.264 1.00 0.00 N ATOM 509 CA GLN A 37 3.071 6.202 -6.894 1.00 0.00 C ATOM 510 C GLN A 37 2.242 6.539 -8.129 1.00 0.00 C ATOM 511 O GLN A 37 1.016 6.424 -8.117 1.00 0.00 O ATOM 512 CB GLN A 37 3.405 7.482 -6.126 1.00 0.00 C ATOM 513 CG GLN A 37 3.949 7.229 -4.729 1.00 0.00 C ATOM 514 CD GLN A 37 4.599 8.457 -4.124 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.445 9.098 -4.748 1.00 0.00 O ATOM 516 NE2 GLN A 37 4.205 8.793 -2.901 1.00 0.00 N ATOM 0 H GLN A 37 5.076 6.110 -7.501 1.00 0.00 H new ATOM 0 HA GLN A 37 2.484 5.544 -6.253 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.138 8.056 -6.694 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.507 8.096 -6.052 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.137 6.896 -4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.678 6.419 -4.768 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.501 8.233 -2.420 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.607 9.611 -2.443 1.00 0.00 H new ATOM 525 N HIS A 38 2.918 6.955 -9.195 1.00 0.00 N ATOM 526 CA HIS A 38 2.244 7.308 -10.439 1.00 0.00 C ATOM 527 C HIS A 38 1.818 6.056 -11.200 1.00 0.00 C ATOM 528 O HIS A 38 2.600 5.479 -11.956 1.00 0.00 O ATOM 529 CB HIS A 38 3.159 8.164 -11.315 1.00 0.00 C ATOM 530 CG HIS A 38 3.659 9.399 -10.630 1.00 0.00 C ATOM 531 ND1 HIS A 38 3.608 10.651 -11.205 1.00 0.00 N ATOM 532 CD2 HIS A 38 4.222 9.569 -9.411 1.00 0.00 C ATOM 533 CE1 HIS A 38 4.118 11.538 -10.369 1.00 0.00 C ATOM 534 NE2 HIS A 38 4.498 10.907 -9.273 1.00 0.00 N ATOM 0 H HIS A 38 3.933 7.056 -9.222 1.00 0.00 H new ATOM 0 HA HIS A 38 1.352 7.882 -10.189 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.012 7.563 -11.631 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.620 8.452 -12.217 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.418 8.796 -8.682 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.209 12.599 -10.551 1.00 0.00 H new ATOM 0 HE2 HIS A 38 4.927 11.343 -8.457 1.00 0.00 H new ATOM 543 N VAL A 39 0.572 5.640 -10.995 1.00 0.00 N ATOM 544 CA VAL A 39 0.041 4.457 -11.662 1.00 0.00 C ATOM 545 C VAL A 39 -1.086 4.825 -12.619 1.00 0.00 C ATOM 546 O VAL A 39 -2.253 4.920 -12.237 1.00 0.00 O ATOM 547 CB VAL A 39 -0.480 3.425 -10.644 1.00 0.00 C ATOM 548 CG1 VAL A 39 -1.018 2.195 -11.358 1.00 0.00 C ATOM 549 CG2 VAL A 39 0.617 3.045 -9.662 1.00 0.00 C ATOM 0 H VAL A 39 -0.089 6.105 -10.372 1.00 0.00 H new ATOM 0 HA VAL A 39 0.863 4.016 -12.226 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.298 3.876 -10.082 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.381 1.477 -10.623 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.836 2.486 -12.017 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.222 1.739 -11.947 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.231 2.315 -8.950 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.458 2.613 -10.205 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.949 3.934 -9.126 1.00 0.00 H new ATOM 559 N PRO A 40 -0.733 5.037 -13.896 1.00 0.00 N ATOM 560 CA PRO A 40 -1.702 5.397 -14.936 1.00 0.00 C ATOM 561 C PRO A 40 -2.635 4.243 -15.283 1.00 0.00 C ATOM 562 O PRO A 40 -3.851 4.418 -15.360 1.00 0.00 O ATOM 563 CB PRO A 40 -0.819 5.751 -16.135 1.00 0.00 C ATOM 564 CG PRO A 40 0.444 4.993 -15.913 1.00 0.00 C ATOM 565 CD PRO A 40 0.639 4.941 -14.423 1.00 0.00 C ATOM 0 HA PRO A 40 -2.359 6.207 -14.619 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.293 5.464 -17.074 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.633 6.824 -16.186 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.376 3.989 -16.333 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.286 5.486 -16.400 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.125 4.016 -14.113 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.263 5.762 -14.070 1.00 0.00 H new ATOM 573 N GLU A 41 -2.059 3.063 -15.492 1.00 0.00 N ATOM 574 CA GLU A 41 -2.841 1.880 -15.831 1.00 0.00 C ATOM 575 C GLU A 41 -4.002 1.698 -14.858 1.00 0.00 C ATOM 576 O GLU A 41 -5.090 1.271 -15.246 1.00 0.00 O ATOM 577 CB GLU A 41 -1.953 0.634 -15.822 1.00 0.00 C ATOM 578 CG GLU A 41 -1.237 0.407 -14.501 1.00 0.00 C ATOM 579 CD GLU A 41 -0.456 -0.893 -14.476 1.00 0.00 C ATOM 580 OE1 GLU A 41 0.357 -1.113 -15.398 1.00 0.00 O ATOM 581 OE2 GLU A 41 -0.660 -1.689 -13.537 1.00 0.00 O ATOM 0 H GLU A 41 -1.054 2.901 -15.432 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.248 2.020 -16.833 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.564 -0.239 -16.049 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.212 0.720 -16.617 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.558 1.238 -14.313 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.968 0.403 -13.692 1.00 0.00 H new ATOM 588 N SER A 42 -3.762 2.025 -13.592 1.00 0.00 N ATOM 589 CA SER A 42 -4.786 1.893 -12.562 1.00 0.00 C ATOM 590 C SER A 42 -4.917 3.184 -11.758 1.00 0.00 C ATOM 591 O SER A 42 -3.961 3.633 -11.127 1.00 0.00 O ATOM 592 CB SER A 42 -4.452 0.729 -11.627 1.00 0.00 C ATOM 593 OG SER A 42 -5.631 0.141 -11.103 1.00 0.00 O ATOM 0 H SER A 42 -2.868 2.383 -13.255 1.00 0.00 H new ATOM 0 HA SER A 42 -5.738 1.693 -13.054 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.877 -0.022 -12.168 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.824 1.084 -10.809 1.00 0.00 H new ATOM 0 HG SER A 42 -5.642 0.243 -10.128 1.00 0.00 H new ATOM 599 N GLU A 43 -6.108 3.774 -11.788 1.00 0.00 N ATOM 600 CA GLU A 43 -6.364 5.013 -11.063 1.00 0.00 C ATOM 601 C GLU A 43 -6.715 4.728 -9.606 1.00 0.00 C ATOM 602 O GLU A 43 -7.598 3.923 -9.315 1.00 0.00 O ATOM 603 CB GLU A 43 -7.498 5.794 -11.729 1.00 0.00 C ATOM 604 CG GLU A 43 -8.864 5.151 -11.556 1.00 0.00 C ATOM 605 CD GLU A 43 -9.568 5.607 -10.293 1.00 0.00 C ATOM 606 OE1 GLU A 43 -8.885 6.131 -9.389 1.00 0.00 O ATOM 607 OE2 GLU A 43 -10.803 5.439 -10.209 1.00 0.00 O ATOM 0 H GLU A 43 -6.910 3.414 -12.306 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.455 5.614 -11.089 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.525 6.802 -11.315 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.284 5.892 -12.793 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.485 5.389 -12.420 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.751 4.067 -11.533 1.00 0.00 H new ATOM 614 N GLY A 44 -6.015 5.395 -8.693 1.00 0.00 N ATOM 615 CA GLY A 44 -6.266 5.201 -7.277 1.00 0.00 C ATOM 616 C GLY A 44 -5.693 3.896 -6.761 1.00 0.00 C ATOM 617 O GLY A 44 -6.318 3.214 -5.949 1.00 0.00 O ATOM 0 H GLY A 44 -5.278 6.066 -8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.834 6.031 -6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.341 5.220 -7.096 1.00 0.00 H new ATOM 621 N TRP A 45 -4.501 3.548 -7.233 1.00 0.00 N ATOM 622 CA TRP A 45 -3.844 2.315 -6.814 1.00 0.00 C ATOM 623 C TRP A 45 -2.341 2.522 -6.665 1.00 0.00 C ATOM 624 O TRP A 45 -1.745 3.337 -7.368 1.00 0.00 O ATOM 625 CB TRP A 45 -4.119 1.198 -7.823 1.00 0.00 C ATOM 626 CG TRP A 45 -5.511 0.648 -7.735 1.00 0.00 C ATOM 627 CD1 TRP A 45 -6.608 1.079 -8.424 1.00 0.00 C ATOM 628 CD2 TRP A 45 -5.953 -0.435 -6.910 1.00 0.00 C ATOM 629 NE1 TRP A 45 -7.706 0.330 -8.077 1.00 0.00 N ATOM 630 CE2 TRP A 45 -7.331 -0.606 -7.150 1.00 0.00 C ATOM 631 CE3 TRP A 45 -5.320 -1.278 -5.993 1.00 0.00 C ATOM 632 CZ2 TRP A 45 -8.082 -1.585 -6.505 1.00 0.00 C ATOM 633 CZ3 TRP A 45 -6.067 -2.248 -5.353 1.00 0.00 C ATOM 634 CH2 TRP A 45 -7.436 -2.396 -5.612 1.00 0.00 C ATOM 0 H TRP A 45 -3.970 4.102 -7.905 1.00 0.00 H new ATOM 0 HA TRP A 45 -4.250 2.028 -5.844 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.949 1.578 -8.830 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.406 0.390 -7.663 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.612 1.890 -9.137 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -8.648 0.451 -8.449 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -4.265 -1.173 -5.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -9.137 -1.700 -6.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -5.588 -2.903 -4.641 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -7.992 -3.165 -5.097 1.00 0.00 H new ATOM 645 N TRP A 46 -1.735 1.780 -5.745 1.00 0.00 N ATOM 646 CA TRP A 46 -0.300 1.884 -5.504 1.00 0.00 C ATOM 647 C TRP A 46 0.375 0.524 -5.641 1.00 0.00 C ATOM 648 O TRP A 46 -0.130 -0.484 -5.146 1.00 0.00 O ATOM 649 CB TRP A 46 -0.037 2.460 -4.111 1.00 0.00 C ATOM 650 CG TRP A 46 -0.257 3.940 -4.029 1.00 0.00 C ATOM 651 CD1 TRP A 46 -0.159 4.841 -5.050 1.00 0.00 C ATOM 652 CD2 TRP A 46 -0.611 4.690 -2.862 1.00 0.00 C ATOM 653 NE1 TRP A 46 -0.430 6.106 -4.588 1.00 0.00 N ATOM 654 CE2 TRP A 46 -0.712 6.040 -3.249 1.00 0.00 C ATOM 655 CE3 TRP A 46 -0.855 4.352 -1.528 1.00 0.00 C ATOM 656 CZ2 TRP A 46 -1.044 7.049 -2.349 1.00 0.00 C ATOM 657 CZ3 TRP A 46 -1.185 5.354 -0.636 1.00 0.00 C ATOM 658 CH2 TRP A 46 -1.278 6.690 -1.050 1.00 0.00 C ATOM 0 H TRP A 46 -2.214 1.100 -5.154 1.00 0.00 H new ATOM 0 HA TRP A 46 0.122 2.555 -6.253 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.687 1.963 -3.391 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.989 2.236 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.094 4.595 -6.071 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -0.422 6.957 -5.151 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -0.787 3.325 -1.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -1.114 8.079 -2.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -1.374 5.104 0.397 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -1.539 7.451 -0.329 1.00 0.00 H new ATOM 669 N LYS A 47 1.518 0.501 -6.317 1.00 0.00 N ATOM 670 CA LYS A 47 2.264 -0.735 -6.519 1.00 0.00 C ATOM 671 C LYS A 47 3.295 -0.936 -5.413 1.00 0.00 C ATOM 672 O LYS A 47 4.388 -0.370 -5.460 1.00 0.00 O ATOM 673 CB LYS A 47 2.960 -0.719 -7.882 1.00 0.00 C ATOM 674 CG LYS A 47 3.229 -2.104 -8.444 1.00 0.00 C ATOM 675 CD LYS A 47 4.158 -2.047 -9.646 1.00 0.00 C ATOM 676 CE LYS A 47 3.382 -1.866 -10.942 1.00 0.00 C ATOM 677 NZ LYS A 47 4.276 -1.509 -12.078 1.00 0.00 N ATOM 0 H LYS A 47 1.949 1.326 -6.735 1.00 0.00 H new ATOM 0 HA LYS A 47 1.557 -1.564 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.344 -0.163 -8.589 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.905 -0.183 -7.792 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.671 -2.732 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.287 -2.570 -8.733 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.862 -1.224 -9.524 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.745 -2.964 -9.697 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.847 -2.786 -11.176 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.632 -1.086 -10.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.156 -0.503 -12.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.265 -1.687 -11.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.032 -2.088 -12.907 1.00 0.00 H new ATOM 691 N CYS A 48 2.941 -1.745 -4.420 1.00 0.00 N ATOM 692 CA CYS A 48 3.836 -2.020 -3.302 1.00 0.00 C ATOM 693 C CYS A 48 4.373 -3.446 -3.375 1.00 0.00 C ATOM 694 O CYS A 48 3.957 -4.236 -4.223 1.00 0.00 O ATOM 695 CB CYS A 48 3.109 -1.803 -1.974 1.00 0.00 C ATOM 696 SG CYS A 48 2.548 -0.105 -1.709 1.00 0.00 S ATOM 0 H CYS A 48 2.041 -2.222 -4.367 1.00 0.00 H new ATOM 0 HA CYS A 48 4.678 -1.330 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.248 -2.470 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.773 -2.086 -1.158 1.00 0.00 H new ATOM 0 HG CYS A 48 1.607 -0.094 -0.812 1.00 0.00 H new ATOM 702 N LEU A 49 5.301 -3.769 -2.481 1.00 0.00 N ATOM 703 CA LEU A 49 5.898 -5.100 -2.444 1.00 0.00 C ATOM 704 C LEU A 49 5.808 -5.698 -1.044 1.00 0.00 C ATOM 705 O LEU A 49 6.227 -5.079 -0.064 1.00 0.00 O ATOM 706 CB LEU A 49 7.359 -5.037 -2.892 1.00 0.00 C ATOM 707 CG LEU A 49 8.133 -6.356 -2.842 1.00 0.00 C ATOM 708 CD1 LEU A 49 8.301 -6.822 -1.405 1.00 0.00 C ATOM 709 CD2 LEU A 49 7.428 -7.419 -3.672 1.00 0.00 C ATOM 0 H LEU A 49 5.657 -3.128 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 49 5.342 -5.741 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.389 -4.659 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.879 -4.310 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 49 9.124 -6.191 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.854 -7.761 -1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.850 -6.069 -0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.320 -6.971 -0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.992 -8.351 -3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.425 -7.582 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.361 -7.087 -4.708 1.00 0.00 H new ATOM 721 N LEU A 50 5.262 -6.906 -0.956 1.00 0.00 N ATOM 722 CA LEU A 50 5.119 -7.590 0.325 1.00 0.00 C ATOM 723 C LEU A 50 5.206 -9.102 0.147 1.00 0.00 C ATOM 724 O LEU A 50 4.544 -9.675 -0.719 1.00 0.00 O ATOM 725 CB LEU A 50 3.787 -7.217 0.978 1.00 0.00 C ATOM 726 CG LEU A 50 3.590 -7.694 2.418 1.00 0.00 C ATOM 727 CD1 LEU A 50 4.095 -6.649 3.400 1.00 0.00 C ATOM 728 CD2 LEU A 50 2.124 -8.009 2.679 1.00 0.00 C ATOM 0 H LEU A 50 4.911 -7.432 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 50 5.936 -7.272 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.687 -6.132 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.980 -7.623 0.368 1.00 0.00 H new ATOM 0 HG LEU A 50 4.169 -8.607 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.947 -7.006 4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.157 -6.472 3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.544 -5.719 3.257 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.002 -8.347 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.525 -7.113 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.794 -8.793 1.998 1.00 0.00 H new ATOM 740 N HIS A 51 6.026 -9.744 0.973 1.00 0.00 N ATOM 741 CA HIS A 51 6.198 -11.191 0.909 1.00 0.00 C ATOM 742 C HIS A 51 6.273 -11.665 -0.539 1.00 0.00 C ATOM 743 O HIS A 51 5.783 -12.742 -0.876 1.00 0.00 O ATOM 744 CB HIS A 51 5.047 -11.894 1.629 1.00 0.00 C ATOM 745 CG HIS A 51 4.950 -11.548 3.083 1.00 0.00 C ATOM 746 ND1 HIS A 51 5.856 -11.989 4.024 1.00 0.00 N ATOM 747 CD2 HIS A 51 4.047 -10.797 3.756 1.00 0.00 C ATOM 748 CE1 HIS A 51 5.513 -11.526 5.213 1.00 0.00 C ATOM 749 NE2 HIS A 51 4.419 -10.799 5.077 1.00 0.00 N ATOM 0 H HIS A 51 6.582 -9.285 1.695 1.00 0.00 H new ATOM 0 HA HIS A 51 7.135 -11.444 1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.109 -11.633 1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.171 -12.972 1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.193 -10.290 3.332 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.038 -11.711 6.139 1.00 0.00 H new ATOM 0 HE2 HIS A 51 3.930 -10.317 5.831 1.00 0.00 H new ATOM 758 N GLY A 52 6.891 -10.853 -1.392 1.00 0.00 N ATOM 759 CA GLY A 52 7.018 -11.207 -2.794 1.00 0.00 C ATOM 760 C GLY A 52 5.689 -11.174 -3.523 1.00 0.00 C ATOM 761 O GLY A 52 5.303 -12.149 -4.168 1.00 0.00 O ATOM 0 H GLY A 52 7.306 -9.957 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.711 -10.519 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.449 -12.205 -2.876 1.00 0.00 H new ATOM 765 N ARG A 53 4.987 -10.050 -3.419 1.00 0.00 N ATOM 766 CA ARG A 53 3.692 -9.896 -4.072 1.00 0.00 C ATOM 767 C ARG A 53 3.808 -9.005 -5.305 1.00 0.00 C ATOM 768 O ARG A 53 3.463 -9.415 -6.413 1.00 0.00 O ATOM 769 CB ARG A 53 2.673 -9.304 -3.096 1.00 0.00 C ATOM 770 CG ARG A 53 2.113 -10.318 -2.112 1.00 0.00 C ATOM 771 CD ARG A 53 1.152 -11.281 -2.790 1.00 0.00 C ATOM 772 NE ARG A 53 -0.025 -10.598 -3.319 1.00 0.00 N ATOM 773 CZ ARG A 53 -0.906 -11.173 -4.131 1.00 0.00 C ATOM 774 NH1 ARG A 53 -0.743 -12.435 -4.504 1.00 0.00 N ATOM 775 NH2 ARG A 53 -1.952 -10.486 -4.571 1.00 0.00 N ATOM 0 H ARG A 53 5.293 -9.234 -2.890 1.00 0.00 H new ATOM 0 HA ARG A 53 3.352 -10.882 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.143 -8.493 -2.541 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.851 -8.868 -3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 53 2.932 -10.878 -1.659 1.00 0.00 H new ATOM 0 HG3 ARG A 53 1.598 -9.797 -1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.667 -11.796 -3.601 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.839 -12.043 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.180 -9.626 -3.051 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.060 -12.967 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.421 -12.874 -5.127 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.081 -9.515 -4.286 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.627 -10.929 -5.194 1.00 0.00 H new ATOM 789 N GLN A 54 4.295 -7.785 -5.104 1.00 0.00 N ATOM 790 CA GLN A 54 4.455 -6.836 -6.200 1.00 0.00 C ATOM 791 C GLN A 54 3.119 -6.561 -6.881 1.00 0.00 C ATOM 792 O GLN A 54 2.997 -6.676 -8.100 1.00 0.00 O ATOM 793 CB GLN A 54 5.462 -7.369 -7.221 1.00 0.00 C ATOM 794 CG GLN A 54 6.896 -6.955 -6.935 1.00 0.00 C ATOM 795 CD GLN A 54 7.771 -6.990 -8.172 1.00 0.00 C ATOM 796 OE1 GLN A 54 8.372 -8.015 -8.493 1.00 0.00 O ATOM 797 NE2 GLN A 54 7.847 -5.865 -8.875 1.00 0.00 N ATOM 0 H GLN A 54 4.586 -7.430 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 54 4.830 -5.900 -5.785 1.00 0.00 H new ATOM 0 HB2 GLN A 54 5.404 -8.457 -7.242 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.182 -7.016 -8.213 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.903 -5.948 -6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.317 -7.617 -6.178 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.332 -5.039 -8.572 1.00 0.00 H new ATOM 0 HE22 GLN A 54 8.421 -5.828 -9.718 1.00 0.00 H new ATOM 806 N GLY A 55 2.118 -6.198 -6.085 1.00 0.00 N ATOM 807 CA GLY A 55 0.803 -5.912 -6.629 1.00 0.00 C ATOM 808 C GLY A 55 0.319 -4.520 -6.276 1.00 0.00 C ATOM 809 O GLY A 55 0.993 -3.784 -5.554 1.00 0.00 O ATOM 0 H GLY A 55 2.194 -6.097 -5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.831 -6.019 -7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.091 -6.647 -6.254 1.00 0.00 H new ATOM 813 N LEU A 56 -0.852 -4.155 -6.787 1.00 0.00 N ATOM 814 CA LEU A 56 -1.426 -2.840 -6.523 1.00 0.00 C ATOM 815 C LEU A 56 -2.098 -2.805 -5.154 1.00 0.00 C ATOM 816 O LEU A 56 -2.408 -3.846 -4.576 1.00 0.00 O ATOM 817 CB LEU A 56 -2.437 -2.476 -7.611 1.00 0.00 C ATOM 818 CG LEU A 56 -1.896 -2.423 -9.040 1.00 0.00 C ATOM 819 CD1 LEU A 56 -3.029 -2.214 -10.032 1.00 0.00 C ATOM 820 CD2 LEU A 56 -0.855 -1.322 -9.176 1.00 0.00 C ATOM 0 H LEU A 56 -1.423 -4.751 -7.387 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.618 -2.109 -6.529 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.251 -3.200 -7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.865 -1.503 -7.370 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.417 -3.377 -9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.625 -2.179 -11.044 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.738 -3.038 -9.953 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.537 -1.275 -9.811 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.481 -1.299 -10.200 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.308 -0.361 -8.934 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.029 -1.516 -8.492 1.00 0.00 H new ATOM 832 N ALA A 57 -2.323 -1.599 -4.643 1.00 0.00 N ATOM 833 CA ALA A 57 -2.963 -1.427 -3.344 1.00 0.00 C ATOM 834 C ALA A 57 -3.804 -0.155 -3.311 1.00 0.00 C ATOM 835 O ALA A 57 -3.442 0.873 -3.883 1.00 0.00 O ATOM 836 CB ALA A 57 -1.917 -1.400 -2.240 1.00 0.00 C ATOM 0 H ALA A 57 -2.072 -0.727 -5.108 1.00 0.00 H new ATOM 0 HA ALA A 57 -3.628 -2.275 -3.178 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.409 -1.271 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.362 -2.338 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.230 -0.571 -2.410 1.00 0.00 H new ATOM 842 N PRO A 58 -4.956 -0.224 -2.626 1.00 0.00 N ATOM 843 CA PRO A 58 -5.872 0.913 -2.502 1.00 0.00 C ATOM 844 C PRO A 58 -5.303 2.023 -1.625 1.00 0.00 C ATOM 845 O PRO A 58 -5.309 1.923 -0.398 1.00 0.00 O ATOM 846 CB PRO A 58 -7.113 0.299 -1.849 1.00 0.00 C ATOM 847 CG PRO A 58 -6.603 -0.890 -1.110 1.00 0.00 C ATOM 848 CD PRO A 58 -5.451 -1.418 -1.919 1.00 0.00 C ATOM 0 HA PRO A 58 -6.069 1.384 -3.465 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.597 1.006 -1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -7.853 0.013 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -6.281 -0.616 -0.105 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -7.382 -1.645 -1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -4.682 -1.857 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -5.771 -2.194 -2.615 1.00 0.00 H new ATOM 856 N ALA A 59 -4.813 3.081 -2.262 1.00 0.00 N ATOM 857 CA ALA A 59 -4.242 4.211 -1.539 1.00 0.00 C ATOM 858 C ALA A 59 -5.222 4.751 -0.502 1.00 0.00 C ATOM 859 O ALA A 59 -4.821 5.386 0.472 1.00 0.00 O ATOM 860 CB ALA A 59 -3.840 5.311 -2.511 1.00 0.00 C ATOM 0 H ALA A 59 -4.800 3.179 -3.277 1.00 0.00 H new ATOM 0 HA ALA A 59 -3.353 3.863 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -3.415 6.148 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.099 4.925 -3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -4.718 5.648 -3.062 1.00 0.00 H new ATOM 866 N ASN A 60 -6.507 4.494 -0.720 1.00 0.00 N ATOM 867 CA ASN A 60 -7.545 4.956 0.195 1.00 0.00 C ATOM 868 C ASN A 60 -7.439 4.244 1.541 1.00 0.00 C ATOM 869 O ASN A 60 -7.870 4.769 2.568 1.00 0.00 O ATOM 870 CB ASN A 60 -8.930 4.722 -0.410 1.00 0.00 C ATOM 871 CG ASN A 60 -9.376 5.870 -1.295 1.00 0.00 C ATOM 872 OD1 ASN A 60 -9.484 7.010 -0.843 1.00 0.00 O ATOM 873 ND2 ASN A 60 -9.638 5.573 -2.562 1.00 0.00 N ATOM 0 H ASN A 60 -6.855 3.968 -1.522 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.403 6.025 0.356 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.918 3.801 -0.993 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.655 4.582 0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.943 6.304 -3.205 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.535 4.614 -2.893 1.00 0.00 H new ATOM 880 N ARG A 61 -6.861 3.048 1.527 1.00 0.00 N ATOM 881 CA ARG A 61 -6.699 2.263 2.745 1.00 0.00 C ATOM 882 C ARG A 61 -5.248 2.286 3.217 1.00 0.00 C ATOM 883 O ARG A 61 -4.882 1.592 4.167 1.00 0.00 O ATOM 884 CB ARG A 61 -7.148 0.820 2.512 1.00 0.00 C ATOM 885 CG ARG A 61 -8.571 0.702 1.989 1.00 0.00 C ATOM 886 CD ARG A 61 -9.149 -0.679 2.254 1.00 0.00 C ATOM 887 NE ARG A 61 -10.609 -0.672 2.244 1.00 0.00 N ATOM 888 CZ ARG A 61 -11.348 -1.754 2.020 1.00 0.00 C ATOM 889 NH1 ARG A 61 -10.765 -2.922 1.790 1.00 0.00 N ATOM 890 NH2 ARG A 61 -12.672 -1.668 2.027 1.00 0.00 N ATOM 0 H ARG A 61 -6.497 2.601 0.686 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.323 2.709 3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.469 0.347 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.067 0.267 3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.198 1.457 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -8.584 0.904 0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.785 -1.376 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.795 -1.041 3.219 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.088 0.211 2.418 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.747 -2.992 1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.334 -3.751 1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -13.124 -0.771 2.204 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -13.238 -2.499 1.855 1.00 0.00 H new ATOM 904 N LEU A 62 -4.426 3.086 2.547 1.00 0.00 N ATOM 905 CA LEU A 62 -3.014 3.199 2.897 1.00 0.00 C ATOM 906 C LEU A 62 -2.734 4.515 3.615 1.00 0.00 C ATOM 907 O LEU A 62 -3.287 5.556 3.260 1.00 0.00 O ATOM 908 CB LEU A 62 -2.147 3.095 1.640 1.00 0.00 C ATOM 909 CG LEU A 62 -1.753 1.682 1.211 1.00 0.00 C ATOM 910 CD1 LEU A 62 -0.961 0.991 2.310 1.00 0.00 C ATOM 911 CD2 LEU A 62 -2.989 0.870 0.852 1.00 0.00 C ATOM 0 H LEU A 62 -4.713 3.666 1.758 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.765 2.379 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.680 3.568 0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.236 3.671 1.803 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.120 1.755 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.690 -0.014 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.056 1.561 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.569 0.929 3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.690 -0.133 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.647 0.806 1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.517 1.355 0.031 1.00 0.00 H new ATOM 923 N GLN A 63 -1.871 4.461 4.624 1.00 0.00 N ATOM 924 CA GLN A 63 -1.517 5.650 5.390 1.00 0.00 C ATOM 925 C GLN A 63 -0.073 6.061 5.121 1.00 0.00 C ATOM 926 O GLN A 63 0.863 5.342 5.473 1.00 0.00 O ATOM 927 CB GLN A 63 -1.718 5.397 6.885 1.00 0.00 C ATOM 928 CG GLN A 63 -1.222 6.533 7.766 1.00 0.00 C ATOM 929 CD GLN A 63 -1.577 6.336 9.227 1.00 0.00 C ATOM 930 OE1 GLN A 63 -1.618 5.209 9.722 1.00 0.00 O ATOM 931 NE2 GLN A 63 -1.837 7.434 9.926 1.00 0.00 N ATOM 0 H GLN A 63 -1.404 3.607 4.930 1.00 0.00 H new ATOM 0 HA GLN A 63 -2.171 6.463 5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -2.778 5.235 7.078 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -1.199 4.480 7.163 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -0.140 6.618 7.667 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -1.649 7.473 7.416 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -1.791 8.348 9.476 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.082 7.364 10.914 1.00 0.00 H new ATOM 940 N ILE A 64 0.100 7.220 4.495 1.00 0.00 N ATOM 941 CA ILE A 64 1.430 7.726 4.180 1.00 0.00 C ATOM 942 C ILE A 64 2.086 8.349 5.407 1.00 0.00 C ATOM 943 O ILE A 64 1.713 9.441 5.837 1.00 0.00 O ATOM 944 CB ILE A 64 1.381 8.773 3.051 1.00 0.00 C ATOM 945 CG1 ILE A 64 0.780 8.161 1.784 1.00 0.00 C ATOM 946 CG2 ILE A 64 2.774 9.318 2.774 1.00 0.00 C ATOM 947 CD1 ILE A 64 1.508 6.924 1.307 1.00 0.00 C ATOM 0 H ILE A 64 -0.664 7.826 4.196 1.00 0.00 H new ATOM 0 HA ILE A 64 2.022 6.873 3.848 1.00 0.00 H new ATOM 0 HB ILE A 64 0.745 9.600 3.369 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -0.264 7.909 1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.790 8.907 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.723 10.057 1.974 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.167 9.787 3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.431 8.502 2.473 1.00 0.00 H new ATOM 0 HD11 ILE A 64 1.028 6.544 0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.546 7.175 1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.476 6.161 2.084 1.00 0.00 H new ATOM 959 N LEU A 65 3.066 7.649 5.967 1.00 0.00 N ATOM 960 CA LEU A 65 3.778 8.133 7.144 1.00 0.00 C ATOM 961 C LEU A 65 4.955 9.016 6.745 1.00 0.00 C ATOM 962 O LEU A 65 5.973 8.526 6.256 1.00 0.00 O ATOM 963 CB LEU A 65 4.271 6.956 7.987 1.00 0.00 C ATOM 964 CG LEU A 65 3.201 5.968 8.452 1.00 0.00 C ATOM 965 CD1 LEU A 65 3.844 4.705 9.005 1.00 0.00 C ATOM 966 CD2 LEU A 65 2.299 6.610 9.495 1.00 0.00 C ATOM 0 H LEU A 65 3.386 6.743 5.624 1.00 0.00 H new ATOM 0 HA LEU A 65 3.085 8.730 7.736 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.016 6.409 7.410 1.00 0.00 H new ATOM 0 HB3 LEU A 65 4.778 7.352 8.867 1.00 0.00 H new ATOM 0 HG LEU A 65 2.590 5.693 7.592 1.00 0.00 H new ATOM 0 HD11 LEU A 65 3.067 4.014 9.331 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.447 4.234 8.229 1.00 0.00 H new ATOM 0 HD13 LEU A 65 4.480 4.961 9.852 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.544 5.892 9.814 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.896 6.915 10.354 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.810 7.484 9.065 1.00 0.00 H new