USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 495 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 2 ASN :FLIP amide:sc= 0.93 F(o=-0.17,f=0.93) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 36:sc= 0.0583 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 18 SER OG : rot -58:sc= 1.27 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 22 GLN : amide:sc= -0.371 K(o=-0.37,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 162:sc= 1.74 USER MOD Single : A 45 SER OG : rot 38:sc= 0.109 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.539 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.454 USER MOD Single : A 62 SER OG : rot -160:sc= 0 USER MOD Single : A 66 MET CE :methyl 159:sc= -4.99! (180deg=-6.61!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -140:sc= -1.63! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 8.996 7.789 -5.542 1.00 0.45 N ATOM 9 CA ASN A 2 9.227 6.664 -6.440 1.00 0.32 C ATOM 10 C ASN A 2 8.410 5.466 -5.999 1.00 0.22 C ATOM 11 O ASN A 2 7.899 5.427 -4.877 1.00 0.22 O ATOM 12 CB ASN A 2 10.712 6.282 -6.472 1.00 0.41 C ATOM 13 CG ASN A 2 11.228 5.782 -5.133 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.160 4.843 -5.170 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 10.791 6.228 -4.075 1.00 1.83 N flip ATOM 0 HA ASN A 2 8.921 6.967 -7.441 1.00 0.32 H new ATOM 0 HB2 ASN A 2 10.866 5.510 -7.225 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.297 7.149 -6.780 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.072 6.952 -4.085 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.147 5.875 -3.187 1.00 1.83 H new ATOM 22 N ALA A 3 8.281 4.497 -6.889 1.00 0.18 N ATOM 23 CA ALA A 3 7.547 3.287 -6.582 1.00 0.14 C ATOM 24 C ALA A 3 8.421 2.348 -5.769 1.00 0.15 C ATOM 25 O ALA A 3 9.378 1.764 -6.276 1.00 0.24 O ATOM 26 CB ALA A 3 7.054 2.623 -7.854 1.00 0.17 C ATOM 0 H ALA A 3 8.676 4.527 -7.829 1.00 0.18 H new ATOM 0 HA ALA A 3 6.671 3.542 -5.986 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.505 1.716 -7.602 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.397 3.307 -8.391 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.905 2.368 -8.485 1.00 0.17 H new ATOM 32 N ILE A 4 8.071 2.213 -4.507 1.00 0.10 N ATOM 33 CA ILE A 4 8.889 1.504 -3.539 1.00 0.10 C ATOM 34 C ILE A 4 8.446 0.056 -3.386 1.00 0.09 C ATOM 35 O ILE A 4 9.135 -0.756 -2.771 1.00 0.11 O ATOM 36 CB ILE A 4 8.814 2.205 -2.176 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.384 2.175 -1.635 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.311 3.634 -2.304 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.228 2.789 -0.260 1.00 0.15 C ATOM 0 H ILE A 4 7.207 2.593 -4.120 1.00 0.10 H new ATOM 0 HA ILE A 4 9.916 1.511 -3.905 1.00 0.10 H new ATOM 0 HB ILE A 4 9.452 1.674 -1.469 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.733 2.702 -2.332 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.042 1.141 -1.600 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.255 4.127 -1.333 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.344 3.630 -2.650 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.690 4.172 -3.020 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.185 2.727 0.050 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.851 2.248 0.453 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.536 3.834 -0.291 1.00 0.15 H new ATOM 51 N GLY A 5 7.289 -0.258 -3.935 1.00 0.09 N ATOM 52 CA GLY A 5 6.781 -1.608 -3.871 1.00 0.09 C ATOM 53 C GLY A 5 5.603 -1.788 -4.778 1.00 0.08 C ATOM 54 O GLY A 5 5.146 -0.829 -5.394 1.00 0.10 O ATOM 0 H GLY A 5 6.688 0.402 -4.428 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.568 -2.309 -4.150 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.493 -1.843 -2.846 1.00 0.09 H new ATOM 58 N PHE A 6 5.110 -3.005 -4.871 1.00 0.08 N ATOM 59 CA PHE A 6 4.051 -3.320 -5.807 1.00 0.08 C ATOM 60 C PHE A 6 3.101 -4.344 -5.213 1.00 0.09 C ATOM 61 O PHE A 6 3.491 -5.160 -4.380 1.00 0.10 O ATOM 62 CB PHE A 6 4.656 -3.842 -7.103 1.00 0.09 C ATOM 63 CG PHE A 6 5.581 -2.850 -7.749 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.096 -1.878 -8.618 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.939 -2.898 -7.493 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.953 -0.974 -9.210 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.799 -1.995 -8.087 1.00 0.16 C ATOM 68 CZ PHE A 6 7.277 -1.004 -8.943 1.00 0.20 C ATOM 0 H PHE A 6 5.427 -3.795 -4.308 1.00 0.08 H new ATOM 0 HA PHE A 6 3.482 -2.415 -6.018 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.202 -4.763 -6.900 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.855 -4.093 -7.798 1.00 0.09 H new ATOM 0 HD1 PHE A 6 4.038 -1.831 -8.831 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.331 -3.648 -6.822 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.562 -0.235 -9.894 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.861 -2.048 -7.898 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.935 -0.270 -9.385 1.00 0.20 H new ATOM 78 N ILE A 7 1.854 -4.290 -5.639 1.00 0.09 N ATOM 79 CA ILE A 7 0.826 -5.175 -5.107 1.00 0.09 C ATOM 80 C ILE A 7 0.924 -6.568 -5.714 1.00 0.11 C ATOM 81 O ILE A 7 0.878 -6.723 -6.932 1.00 0.14 O ATOM 82 CB ILE A 7 -0.585 -4.631 -5.392 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.697 -3.154 -5.008 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.631 -5.455 -4.654 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.455 -2.865 -3.550 1.00 0.11 C ATOM 0 H ILE A 7 1.524 -3.642 -6.354 1.00 0.09 H new ATOM 0 HA ILE A 7 0.993 -5.227 -4.031 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.767 -4.713 -6.464 1.00 0.10 H new ATOM 0 HG12 ILE A 7 0.017 -2.583 -5.601 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.692 -2.797 -5.275 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.623 -5.057 -4.866 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.577 -6.492 -4.985 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.442 -5.406 -3.582 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.555 -1.795 -3.370 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.185 -3.404 -2.946 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.550 -3.187 -3.277 1.00 0.11 H new ATOM 97 N THR A 8 1.042 -7.576 -4.868 1.00 0.12 N ATOM 98 CA THR A 8 1.091 -8.955 -5.335 1.00 0.15 C ATOM 99 C THR A 8 -0.125 -9.730 -4.847 1.00 0.16 C ATOM 100 O THR A 8 -0.499 -10.756 -5.418 1.00 0.20 O ATOM 101 CB THR A 8 2.385 -9.631 -4.869 1.00 0.16 C ATOM 102 OG1 THR A 8 2.502 -9.531 -3.442 1.00 0.17 O ATOM 103 CG2 THR A 8 3.579 -8.962 -5.523 1.00 0.17 C ATOM 0 H THR A 8 1.106 -7.469 -3.856 1.00 0.12 H new ATOM 0 HA THR A 8 1.077 -8.951 -6.425 1.00 0.15 H new ATOM 0 HB THR A 8 2.358 -10.682 -5.155 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.330 -9.966 -3.150 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.496 -9.447 -5.188 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.497 -9.050 -6.606 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.603 -7.908 -5.245 1.00 0.17 H new ATOM 111 N LYS A 9 -0.739 -9.224 -3.792 1.00 0.15 N ATOM 112 CA LYS A 9 -2.001 -9.755 -3.311 1.00 0.17 C ATOM 113 C LYS A 9 -2.875 -8.596 -2.869 1.00 0.14 C ATOM 114 O LYS A 9 -2.371 -7.611 -2.336 1.00 0.17 O ATOM 115 CB LYS A 9 -1.791 -10.720 -2.147 1.00 0.22 C ATOM 116 CG LYS A 9 -3.045 -11.480 -1.761 1.00 0.33 C ATOM 117 CD LYS A 9 -2.840 -12.259 -0.481 1.00 1.11 C ATOM 118 CE LYS A 9 -4.067 -13.078 -0.118 1.00 1.47 C ATOM 119 NZ LYS A 9 -3.857 -13.871 1.121 1.00 2.36 N ATOM 0 H LYS A 9 -0.380 -8.439 -3.248 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.482 -10.310 -4.117 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.010 -11.433 -2.412 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.433 -10.162 -1.282 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.873 -10.782 -1.636 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.322 -12.162 -2.565 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -1.981 -12.921 -0.591 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.609 -11.570 0.331 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.920 -12.413 0.017 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.312 -13.749 -0.941 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.717 -14.416 1.335 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.059 -14.524 0.984 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.648 -13.230 1.913 1.00 2.36 H new ATOM 133 N LEU A 10 -4.167 -8.698 -3.099 1.00 0.13 N ATOM 134 CA LEU A 10 -5.077 -7.623 -2.769 1.00 0.13 C ATOM 135 C LEU A 10 -6.502 -8.129 -2.691 1.00 0.13 C ATOM 136 O LEU A 10 -6.921 -8.955 -3.503 1.00 0.17 O ATOM 137 CB LEU A 10 -4.967 -6.509 -3.804 1.00 0.13 C ATOM 138 CG LEU A 10 -5.921 -5.335 -3.605 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.237 -4.051 -4.008 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.200 -5.527 -4.410 1.00 0.18 C ATOM 0 H LEU A 10 -4.611 -9.517 -3.514 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.803 -7.227 -1.791 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -3.945 -6.130 -3.798 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.143 -6.935 -4.792 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.193 -5.284 -2.551 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -5.921 -3.214 -3.865 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.349 -3.903 -3.393 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -4.947 -4.107 -5.057 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -7.862 -4.676 -4.250 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -6.955 -5.602 -5.470 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.699 -6.441 -4.087 1.00 0.18 H new ATOM 152 N ASP A 11 -7.235 -7.614 -1.723 1.00 0.14 N ATOM 153 CA ASP A 11 -8.627 -7.990 -1.528 1.00 0.16 C ATOM 154 C ASP A 11 -9.391 -6.902 -0.795 1.00 0.16 C ATOM 155 O ASP A 11 -8.800 -6.068 -0.106 1.00 0.19 O ATOM 156 CB ASP A 11 -8.738 -9.297 -0.744 1.00 0.25 C ATOM 157 CG ASP A 11 -8.754 -10.525 -1.636 1.00 1.08 C ATOM 158 OD1 ASP A 11 -7.877 -11.398 -1.474 1.00 1.94 O ATOM 159 OD2 ASP A 11 -9.657 -10.629 -2.496 1.00 1.41 O ATOM 0 H ASP A 11 -6.888 -6.928 -1.053 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.064 -8.127 -2.517 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.901 -9.370 -0.050 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -9.648 -9.278 -0.145 1.00 0.25 H new ATOM 164 N GLY A 12 -10.709 -6.919 -0.947 1.00 0.23 N ATOM 165 CA GLY A 12 -11.559 -5.993 -0.233 1.00 0.23 C ATOM 166 C GLY A 12 -11.544 -4.601 -0.825 1.00 0.20 C ATOM 167 O GLY A 12 -11.113 -4.402 -1.961 1.00 0.27 O ATOM 0 H GLY A 12 -11.206 -7.566 -1.559 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.581 -6.372 -0.234 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.239 -5.943 0.808 1.00 0.23 H new ATOM 171 N SER A 13 -12.015 -3.636 -0.053 1.00 0.18 N ATOM 172 CA SER A 13 -12.101 -2.267 -0.503 1.00 0.18 C ATOM 173 C SER A 13 -10.840 -1.514 -0.104 1.00 0.15 C ATOM 174 O SER A 13 -10.545 -1.384 1.085 1.00 0.19 O ATOM 175 CB SER A 13 -13.335 -1.625 0.119 1.00 0.23 C ATOM 176 OG SER A 13 -14.474 -2.458 -0.054 1.00 1.16 O ATOM 0 H SER A 13 -12.346 -3.784 0.900 1.00 0.18 H new ATOM 0 HA SER A 13 -12.188 -2.231 -1.589 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.164 -1.450 1.181 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.516 -0.653 -0.339 1.00 0.23 H new ATOM 0 HG SER A 13 -15.257 -2.031 0.353 1.00 1.16 H new ATOM 182 N VAL A 14 -10.080 -1.049 -1.087 1.00 0.13 N ATOM 183 CA VAL A 14 -8.810 -0.393 -0.804 1.00 0.12 C ATOM 184 C VAL A 14 -8.639 0.896 -1.610 1.00 0.11 C ATOM 185 O VAL A 14 -9.194 1.057 -2.698 1.00 0.13 O ATOM 186 CB VAL A 14 -7.599 -1.314 -1.072 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.804 -2.692 -0.459 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.321 -1.412 -2.557 1.00 0.20 C ATOM 0 H VAL A 14 -10.317 -1.113 -2.077 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.839 -0.151 0.258 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.727 -0.870 -0.592 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.934 -3.315 -0.666 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.933 -2.595 0.619 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.692 -3.154 -0.891 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.465 -2.065 -2.725 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.194 -1.822 -3.064 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.104 -0.420 -2.953 1.00 0.20 H new ATOM 198 N THR A 15 -7.865 1.800 -1.041 1.00 0.10 N ATOM 199 CA THR A 15 -7.575 3.100 -1.630 1.00 0.10 C ATOM 200 C THR A 15 -6.201 3.557 -1.161 1.00 0.10 C ATOM 201 O THR A 15 -5.700 3.044 -0.169 1.00 0.10 O ATOM 202 CB THR A 15 -8.630 4.151 -1.216 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.470 3.625 -0.177 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.483 4.561 -2.404 1.00 0.17 C ATOM 0 H THR A 15 -7.410 1.652 -0.140 1.00 0.10 H new ATOM 0 HA THR A 15 -7.598 3.003 -2.715 1.00 0.10 H new ATOM 0 HB THR A 15 -8.104 5.031 -0.846 1.00 0.13 H new ATOM 0 HG1 THR A 15 -8.938 3.054 0.416 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.217 5.301 -2.086 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.847 4.990 -3.178 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.998 3.686 -2.801 1.00 0.17 H new ATOM 212 N VAL A 16 -5.571 4.471 -1.877 1.00 0.10 N ATOM 213 CA VAL A 16 -4.328 5.051 -1.390 1.00 0.11 C ATOM 214 C VAL A 16 -4.338 6.570 -1.544 1.00 0.11 C ATOM 215 O VAL A 16 -4.776 7.102 -2.561 1.00 0.12 O ATOM 216 CB VAL A 16 -3.081 4.443 -2.081 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.725 5.161 -3.365 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.893 4.434 -1.136 1.00 0.16 C ATOM 0 H VAL A 16 -5.889 4.823 -2.780 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.261 4.806 -0.330 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.335 3.416 -2.344 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.845 4.697 -3.810 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.561 5.096 -4.062 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.513 6.208 -3.149 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.029 4.003 -1.642 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.663 5.455 -0.831 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.133 3.838 -0.256 1.00 0.16 H new ATOM 228 N GLN A 17 -3.890 7.248 -0.501 1.00 0.12 N ATOM 229 CA GLN A 17 -3.777 8.696 -0.493 1.00 0.12 C ATOM 230 C GLN A 17 -2.331 9.102 -0.696 1.00 0.13 C ATOM 231 O GLN A 17 -1.533 9.053 0.234 1.00 0.13 O ATOM 232 CB GLN A 17 -4.296 9.259 0.833 1.00 0.14 C ATOM 233 CG GLN A 17 -5.589 10.033 0.689 1.00 0.21 C ATOM 234 CD GLN A 17 -6.087 10.594 2.006 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.303 10.901 2.901 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.397 10.731 2.131 1.00 0.51 N ATOM 0 H GLN A 17 -3.593 6.806 0.369 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.379 9.101 -1.307 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.448 8.438 1.534 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.537 9.911 1.265 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.441 10.851 -0.016 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.352 9.381 0.265 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.013 10.464 1.363 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.791 11.104 2.995 1.00 0.51 H new ATOM 245 N SER A 18 -1.994 9.491 -1.910 1.00 0.16 N ATOM 246 CA SER A 18 -0.628 9.872 -2.240 1.00 0.21 C ATOM 247 C SER A 18 -0.195 11.099 -1.435 1.00 0.24 C ATOM 248 O SER A 18 -0.993 11.679 -0.704 1.00 0.25 O ATOM 249 CB SER A 18 -0.522 10.151 -3.736 1.00 0.28 C ATOM 250 OG SER A 18 -0.942 9.026 -4.486 1.00 1.25 O ATOM 0 H SER A 18 -2.648 9.553 -2.690 1.00 0.16 H new ATOM 0 HA SER A 18 0.038 9.049 -1.981 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.134 11.015 -3.994 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.507 10.401 -3.992 1.00 0.28 H new ATOM 0 HG SER A 18 -0.396 8.249 -4.244 1.00 1.25 H new ATOM 256 N ILE A 19 1.058 11.512 -1.590 1.00 0.29 N ATOM 257 CA ILE A 19 1.589 12.653 -0.836 1.00 0.33 C ATOM 258 C ILE A 19 0.919 13.969 -1.234 1.00 0.40 C ATOM 259 O ILE A 19 1.177 15.016 -0.638 1.00 0.59 O ATOM 260 CB ILE A 19 3.111 12.788 -1.000 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.497 12.803 -2.483 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.824 11.662 -0.262 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.991 12.817 -2.722 1.00 0.53 C ATOM 0 H ILE A 19 1.727 11.079 -2.227 1.00 0.29 H new ATOM 0 HA ILE A 19 1.363 12.450 0.211 1.00 0.33 H new ATOM 0 HB ILE A 19 3.425 13.736 -0.563 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.068 11.927 -2.970 1.00 0.44 H new ATOM 0 HG13 ILE A 19 3.054 13.679 -2.956 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.901 11.770 -0.387 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.575 11.707 0.798 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.506 10.702 -0.669 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.188 12.827 -3.794 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.424 13.707 -2.265 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.439 11.927 -2.279 1.00 0.53 H new ATOM 275 N ASN A 20 0.070 13.911 -2.248 1.00 0.40 N ATOM 276 CA ASN A 20 -0.728 15.063 -2.650 1.00 0.46 C ATOM 277 C ASN A 20 -2.070 15.029 -1.939 1.00 0.40 C ATOM 278 O ASN A 20 -2.858 15.967 -2.019 1.00 0.49 O ATOM 279 CB ASN A 20 -0.952 15.054 -4.163 1.00 0.56 C ATOM 280 CG ASN A 20 0.343 15.106 -4.945 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.317 15.725 -4.520 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.368 14.434 -6.083 1.00 0.83 N ATOM 0 H ASN A 20 -0.086 13.075 -2.811 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.192 15.972 -2.377 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.503 14.155 -4.439 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.573 15.906 -4.439 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.219 14.415 -6.646 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.463 13.934 -6.398 1.00 0.83 H new ATOM 289 N GLY A 21 -2.324 13.917 -1.261 1.00 0.31 N ATOM 290 CA GLY A 21 -3.583 13.720 -0.567 1.00 0.29 C ATOM 291 C GLY A 21 -4.626 13.144 -1.489 1.00 0.27 C ATOM 292 O GLY A 21 -5.795 13.008 -1.127 1.00 0.32 O ATOM 0 H GLY A 21 -1.671 13.138 -1.179 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.434 13.052 0.281 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.933 14.671 -0.166 1.00 0.29 H new ATOM 296 N GLN A 22 -4.190 12.802 -2.689 1.00 0.26 N ATOM 297 CA GLN A 22 -5.066 12.233 -3.691 1.00 0.25 C ATOM 298 C GLN A 22 -5.298 10.753 -3.433 1.00 0.19 C ATOM 299 O GLN A 22 -4.350 9.987 -3.275 1.00 0.18 O ATOM 300 CB GLN A 22 -4.478 12.439 -5.081 1.00 0.32 C ATOM 301 CG GLN A 22 -4.772 13.807 -5.672 1.00 0.48 C ATOM 302 CD GLN A 22 -6.259 14.103 -5.736 1.00 1.39 C ATOM 303 OE1 GLN A 22 -7.084 13.195 -5.853 1.00 2.21 O ATOM 304 NE2 GLN A 22 -6.612 15.374 -5.666 1.00 2.08 N ATOM 0 H GLN A 22 -3.222 12.911 -2.993 1.00 0.26 H new ATOM 0 HA GLN A 22 -6.027 12.743 -3.633 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.398 12.298 -5.034 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.871 11.672 -5.749 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -4.278 14.572 -5.073 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -4.349 13.865 -6.675 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.899 16.097 -5.569 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -7.598 15.633 -5.709 1.00 2.08 H new ATOM 313 N GLU A 23 -6.564 10.369 -3.392 1.00 0.21 N ATOM 314 CA GLU A 23 -6.949 8.996 -3.116 1.00 0.16 C ATOM 315 C GLU A 23 -7.327 8.271 -4.404 1.00 0.19 C ATOM 316 O GLU A 23 -8.265 8.668 -5.097 1.00 0.28 O ATOM 317 CB GLU A 23 -8.118 8.995 -2.129 1.00 0.19 C ATOM 318 CG GLU A 23 -8.792 7.663 -1.933 1.00 0.58 C ATOM 319 CD GLU A 23 -10.039 7.783 -1.080 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.154 7.601 -1.614 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.910 8.050 0.133 1.00 0.97 O ATOM 0 H GLU A 23 -7.351 10.999 -3.549 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.105 8.465 -2.676 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.757 9.347 -1.163 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.862 9.714 -2.472 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.055 7.242 -2.904 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.095 6.969 -1.463 1.00 0.58 H new ATOM 328 N ARG A 24 -6.580 7.226 -4.731 1.00 0.21 N ATOM 329 CA ARG A 24 -6.892 6.404 -5.892 1.00 0.30 C ATOM 330 C ARG A 24 -7.226 4.998 -5.444 1.00 0.27 C ATOM 331 O ARG A 24 -6.992 4.632 -4.291 1.00 0.33 O ATOM 332 CB ARG A 24 -5.716 6.345 -6.870 1.00 0.43 C ATOM 333 CG ARG A 24 -4.591 5.426 -6.429 1.00 0.45 C ATOM 334 CD ARG A 24 -3.422 5.486 -7.394 1.00 0.51 C ATOM 335 NE ARG A 24 -2.429 4.467 -7.090 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.295 4.691 -6.428 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.983 5.918 -6.027 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.476 3.683 -6.172 1.00 1.22 N ATOM 0 H ARG A 24 -5.755 6.928 -4.210 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.744 6.855 -6.400 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -6.082 6.014 -7.842 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.318 7.351 -7.005 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.257 5.709 -5.431 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.959 4.402 -6.363 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.783 5.352 -8.414 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.960 6.472 -7.347 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.614 3.515 -7.406 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.613 6.695 -6.226 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.113 6.083 -5.520 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.715 2.741 -6.481 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.394 3.849 -5.665 1.00 1.22 H new ATOM 352 N VAL A 25 -7.749 4.207 -6.361 1.00 0.26 N ATOM 353 CA VAL A 25 -8.050 2.818 -6.068 1.00 0.25 C ATOM 354 C VAL A 25 -6.821 1.969 -6.341 1.00 0.23 C ATOM 355 O VAL A 25 -6.077 2.216 -7.292 1.00 0.32 O ATOM 356 CB VAL A 25 -9.252 2.280 -6.884 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.918 2.158 -8.364 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.720 0.940 -6.331 1.00 0.32 C ATOM 0 H VAL A 25 -7.974 4.500 -7.312 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.329 2.759 -5.016 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.063 3.002 -6.787 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.786 1.778 -8.903 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.647 3.138 -8.758 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.081 1.471 -8.493 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.565 0.579 -6.918 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.905 0.219 -6.387 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.026 1.062 -5.292 1.00 0.32 H new ATOM 368 N LEU A 26 -6.585 0.995 -5.490 1.00 0.16 N ATOM 369 CA LEU A 26 -5.450 0.120 -5.674 1.00 0.15 C ATOM 370 C LEU A 26 -5.872 -1.200 -6.270 1.00 0.15 C ATOM 371 O LEU A 26 -7.008 -1.649 -6.087 1.00 0.28 O ATOM 372 CB LEU A 26 -4.695 -0.099 -4.369 1.00 0.15 C ATOM 373 CG LEU A 26 -3.914 1.111 -3.873 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.740 0.658 -3.039 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.440 1.956 -5.043 1.00 0.32 C ATOM 0 H LEU A 26 -7.158 0.790 -4.671 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.773 0.611 -6.373 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.407 -0.395 -3.599 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.004 -0.931 -4.501 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.570 1.723 -3.255 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.186 1.528 -2.688 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.100 0.087 -2.183 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.085 0.031 -3.643 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.884 2.816 -4.669 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.794 1.358 -5.686 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.301 2.302 -5.615 1.00 0.32 H new ATOM 387 N LYS A 27 -4.947 -1.814 -6.985 1.00 0.30 N ATOM 388 CA LYS A 27 -5.228 -3.034 -7.725 1.00 0.27 C ATOM 389 C LYS A 27 -4.032 -3.948 -7.620 1.00 0.21 C ATOM 390 O LYS A 27 -3.030 -3.583 -7.016 1.00 0.26 O ATOM 391 CB LYS A 27 -5.498 -2.730 -9.202 1.00 0.42 C ATOM 392 CG LYS A 27 -6.315 -1.491 -9.436 1.00 0.61 C ATOM 393 CD LYS A 27 -6.807 -1.428 -10.867 1.00 0.83 C ATOM 394 CE LYS A 27 -7.441 -0.089 -11.145 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.800 0.084 -12.576 1.00 1.65 N ATOM 0 H LYS A 27 -3.985 -1.485 -7.070 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.115 -3.507 -7.303 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.545 -2.626 -9.720 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.013 -3.581 -9.648 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -7.165 -1.478 -8.754 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.715 -0.608 -9.215 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -5.975 -1.593 -11.552 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -7.530 -2.224 -11.045 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -8.337 0.019 -10.533 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -6.754 0.703 -10.848 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.232 1.020 -12.715 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.943 0.008 -13.161 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.477 -0.655 -12.856 1.00 1.65 H new ATOM 409 N LEU A 28 -4.113 -5.122 -8.207 1.00 0.19 N ATOM 410 CA LEU A 28 -2.958 -5.996 -8.209 1.00 0.16 C ATOM 411 C LEU A 28 -1.940 -5.467 -9.189 1.00 0.18 C ATOM 412 O LEU A 28 -2.295 -5.018 -10.281 1.00 0.21 O ATOM 413 CB LEU A 28 -3.279 -7.430 -8.590 1.00 0.15 C ATOM 414 CG LEU A 28 -2.420 -8.451 -7.851 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.145 -8.953 -6.617 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.017 -9.602 -8.753 1.00 0.15 C ATOM 0 H LEU A 28 -4.941 -5.487 -8.677 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.578 -6.007 -7.187 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.330 -7.629 -8.381 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.138 -7.555 -9.664 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.502 -7.954 -7.537 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.521 -9.681 -6.099 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.354 -8.115 -5.952 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.083 -9.424 -6.912 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.406 -10.308 -8.191 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -2.911 -10.107 -9.120 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.444 -9.219 -9.598 1.00 0.15 H new ATOM 428 N GLY A 29 -0.683 -5.522 -8.808 1.00 0.19 N ATOM 429 CA GLY A 29 0.352 -5.033 -9.673 1.00 0.21 C ATOM 430 C GLY A 29 0.459 -3.523 -9.631 1.00 0.19 C ATOM 431 O GLY A 29 1.264 -2.930 -10.352 1.00 0.24 O ATOM 0 H GLY A 29 -0.362 -5.897 -7.915 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.306 -5.472 -9.382 1.00 0.21 H new ATOM 0 HA3 GLY A 29 0.152 -5.354 -10.695 1.00 0.21 H new ATOM 435 N ASP A 30 -0.360 -2.896 -8.788 1.00 0.19 N ATOM 436 CA ASP A 30 -0.313 -1.452 -8.622 1.00 0.16 C ATOM 437 C ASP A 30 0.906 -1.063 -7.803 1.00 0.13 C ATOM 438 O ASP A 30 1.320 -1.774 -6.885 1.00 0.16 O ATOM 439 CB ASP A 30 -1.623 -0.909 -8.014 1.00 0.21 C ATOM 440 CG ASP A 30 -1.446 0.112 -6.928 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.582 -0.273 -5.762 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.255 1.309 -7.246 1.00 1.48 O ATOM 0 H ASP A 30 -1.060 -3.366 -8.214 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.218 -0.990 -9.605 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.220 -0.468 -8.812 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.194 -1.747 -7.614 1.00 0.21 H new ATOM 447 N PRO A 31 1.523 0.044 -8.188 1.00 0.12 N ATOM 448 CA PRO A 31 2.772 0.516 -7.605 1.00 0.12 C ATOM 449 C PRO A 31 2.571 1.385 -6.364 1.00 0.13 C ATOM 450 O PRO A 31 1.843 2.370 -6.389 1.00 0.22 O ATOM 451 CB PRO A 31 3.333 1.339 -8.752 1.00 0.19 C ATOM 452 CG PRO A 31 2.120 1.983 -9.340 1.00 0.19 C ATOM 453 CD PRO A 31 1.040 0.943 -9.250 1.00 0.18 C ATOM 0 HA PRO A 31 3.410 -0.294 -7.252 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.052 2.080 -8.401 1.00 0.19 H new ATOM 0 HB3 PRO A 31 3.849 0.714 -9.480 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.846 2.884 -8.790 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.294 2.281 -10.374 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.076 1.385 -8.996 1.00 0.18 H new ATOM 0 HD3 PRO A 31 0.910 0.416 -10.195 1.00 0.18 H new ATOM 461 N ILE A 32 3.239 1.026 -5.290 1.00 0.10 N ATOM 462 CA ILE A 32 3.185 1.803 -4.072 1.00 0.11 C ATOM 463 C ILE A 32 4.329 2.793 -4.044 1.00 0.11 C ATOM 464 O ILE A 32 5.468 2.447 -4.344 1.00 0.12 O ATOM 465 CB ILE A 32 3.256 0.904 -2.826 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.998 0.045 -2.726 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.445 1.731 -1.567 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.727 0.842 -2.521 1.00 0.13 C ATOM 0 H ILE A 32 3.829 0.196 -5.236 1.00 0.10 H new ATOM 0 HA ILE A 32 2.233 2.333 -4.056 1.00 0.11 H new ATOM 0 HB ILE A 32 4.120 0.247 -2.924 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.901 -0.548 -3.636 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.113 -0.656 -1.899 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.492 1.070 -0.701 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.372 2.299 -1.641 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.607 2.418 -1.454 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.123 0.162 -2.460 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.801 1.414 -1.596 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.586 1.524 -3.359 1.00 0.13 H new ATOM 480 N PHE A 33 4.015 4.014 -3.688 1.00 0.12 N ATOM 481 CA PHE A 33 5.003 5.074 -3.638 1.00 0.13 C ATOM 482 C PHE A 33 5.238 5.492 -2.189 1.00 0.12 C ATOM 483 O PHE A 33 4.350 5.361 -1.342 1.00 0.14 O ATOM 484 CB PHE A 33 4.546 6.267 -4.487 1.00 0.15 C ATOM 485 CG PHE A 33 4.273 5.919 -5.928 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.273 6.031 -6.876 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.019 5.485 -6.334 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.035 5.717 -8.200 1.00 0.22 C ATOM 489 CE2 PHE A 33 2.775 5.169 -7.659 1.00 0.29 C ATOM 490 CZ PHE A 33 3.785 5.286 -8.591 1.00 0.25 C ATOM 0 H PHE A 33 3.073 4.305 -3.425 1.00 0.12 H new ATOM 0 HA PHE A 33 5.944 4.709 -4.050 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.642 6.689 -4.047 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.311 7.042 -4.449 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.254 6.369 -6.577 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.225 5.393 -5.608 1.00 0.25 H new ATOM 0 HE1 PHE A 33 5.827 5.809 -8.928 1.00 0.22 H new ATOM 0 HE2 PHE A 33 1.795 4.831 -7.963 1.00 0.29 H new ATOM 0 HZ PHE A 33 3.597 5.040 -9.626 1.00 0.25 H new ATOM 500 N PHE A 34 6.441 5.971 -1.903 1.00 0.11 N ATOM 501 CA PHE A 34 6.823 6.315 -0.538 1.00 0.11 C ATOM 502 C PHE A 34 6.064 7.541 -0.058 1.00 0.11 C ATOM 503 O PHE A 34 6.250 8.642 -0.580 1.00 0.18 O ATOM 504 CB PHE A 34 8.330 6.578 -0.454 1.00 0.11 C ATOM 505 CG PHE A 34 8.946 6.189 0.864 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.801 6.993 1.982 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.679 5.017 0.981 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.375 6.635 3.189 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.252 4.652 2.176 1.00 0.16 C ATOM 510 CZ PHE A 34 10.102 5.462 3.285 1.00 0.16 C ATOM 0 H PHE A 34 7.170 6.131 -2.598 1.00 0.11 H new ATOM 0 HA PHE A 34 6.570 5.471 0.104 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.829 6.030 -1.253 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.514 7.638 -0.631 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.234 7.909 1.911 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.802 4.380 0.118 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.256 7.270 4.054 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.818 3.735 2.248 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.552 5.180 4.226 1.00 0.16 H new ATOM 520 N GLY A 35 5.209 7.346 0.932 1.00 0.10 N ATOM 521 CA GLY A 35 4.482 8.455 1.502 1.00 0.12 C ATOM 522 C GLY A 35 2.986 8.371 1.281 1.00 0.10 C ATOM 523 O GLY A 35 2.250 9.257 1.714 1.00 0.17 O ATOM 0 H GLY A 35 5.006 6.438 1.350 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.682 8.499 2.573 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.854 9.384 1.070 1.00 0.12 H new ATOM 527 N GLU A 36 2.511 7.319 0.620 1.00 0.12 N ATOM 528 CA GLU A 36 1.083 7.215 0.351 1.00 0.11 C ATOM 529 C GLU A 36 0.360 6.554 1.516 1.00 0.11 C ATOM 530 O GLU A 36 0.896 5.674 2.182 1.00 0.16 O ATOM 531 CB GLU A 36 0.794 6.467 -0.954 1.00 0.14 C ATOM 532 CG GLU A 36 1.617 6.958 -2.119 1.00 0.17 C ATOM 533 CD GLU A 36 1.237 6.314 -3.434 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.377 5.082 -3.562 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.817 7.052 -4.355 1.00 0.52 O ATOM 0 H GLU A 36 3.077 6.546 0.269 1.00 0.12 H new ATOM 0 HA GLU A 36 0.705 8.231 0.234 1.00 0.11 H new ATOM 0 HB2 GLU A 36 0.985 5.404 -0.805 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.264 6.569 -1.197 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.503 8.039 -2.205 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.671 6.763 -1.918 1.00 0.17 H new ATOM 542 N THR A 37 -0.845 7.012 1.758 1.00 0.11 N ATOM 543 CA THR A 37 -1.652 6.542 2.865 1.00 0.12 C ATOM 544 C THR A 37 -2.701 5.547 2.388 1.00 0.11 C ATOM 545 O THR A 37 -3.680 5.926 1.753 1.00 0.12 O ATOM 546 CB THR A 37 -2.353 7.731 3.537 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.395 8.758 3.832 1.00 0.16 O ATOM 548 CG2 THR A 37 -3.042 7.298 4.811 1.00 0.14 C ATOM 0 H THR A 37 -1.299 7.727 1.189 1.00 0.11 H new ATOM 0 HA THR A 37 -0.995 6.045 3.579 1.00 0.12 H new ATOM 0 HB THR A 37 -3.105 8.119 2.850 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.848 9.515 4.259 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.532 8.157 5.270 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.786 6.536 4.581 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.305 6.889 5.502 1.00 0.14 H new ATOM 556 N VAL A 38 -2.511 4.282 2.703 1.00 0.12 N ATOM 557 CA VAL A 38 -3.416 3.255 2.222 1.00 0.12 C ATOM 558 C VAL A 38 -4.651 3.180 3.106 1.00 0.13 C ATOM 559 O VAL A 38 -4.554 3.123 4.330 1.00 0.16 O ATOM 560 CB VAL A 38 -2.750 1.870 2.155 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.578 0.935 1.283 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.329 1.979 1.631 1.00 0.16 C ATOM 0 H VAL A 38 -1.746 3.941 3.285 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.701 3.537 1.208 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.703 1.457 3.163 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.099 -0.043 1.241 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.577 0.832 1.707 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.651 1.346 0.276 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.878 0.987 1.592 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.342 2.411 0.630 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.745 2.617 2.294 1.00 0.16 H new ATOM 572 N LEU A 39 -5.802 3.193 2.461 1.00 0.15 N ATOM 573 CA LEU A 39 -7.084 3.185 3.136 1.00 0.15 C ATOM 574 C LEU A 39 -7.867 1.949 2.744 1.00 0.17 C ATOM 575 O LEU A 39 -8.405 1.872 1.640 1.00 0.27 O ATOM 576 CB LEU A 39 -7.879 4.431 2.736 1.00 0.16 C ATOM 577 CG LEU A 39 -7.155 5.761 2.923 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.955 6.446 1.579 1.00 0.20 C ATOM 579 CD2 LEU A 39 -7.929 6.662 3.870 1.00 0.27 C ATOM 0 H LEU A 39 -5.873 3.210 1.444 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.919 3.181 4.213 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.165 4.337 1.688 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.801 4.454 3.317 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.177 5.564 3.362 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.437 7.394 1.727 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.360 5.805 0.929 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.925 6.631 1.117 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.397 7.606 3.991 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.921 6.854 3.460 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.026 6.173 4.840 1.00 0.27 H new ATOM 591 N THR A 40 -7.917 0.970 3.624 1.00 0.14 N ATOM 592 CA THR A 40 -8.718 -0.206 3.368 1.00 0.16 C ATOM 593 C THR A 40 -10.025 -0.099 4.136 1.00 0.18 C ATOM 594 O THR A 40 -10.134 0.670 5.091 1.00 0.22 O ATOM 595 CB THR A 40 -7.993 -1.512 3.755 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.942 -1.653 5.174 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.579 -1.537 3.200 1.00 0.22 C ATOM 0 H THR A 40 -7.418 0.966 4.513 1.00 0.14 H new ATOM 0 HA THR A 40 -8.906 -0.249 2.295 1.00 0.16 H new ATOM 0 HB THR A 40 -8.556 -2.341 3.326 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.745 -2.585 5.403 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.092 -2.468 3.488 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.614 -1.466 2.113 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.016 -0.694 3.601 1.00 0.22 H new ATOM 605 N GLY A 41 -11.019 -0.844 3.705 1.00 0.22 N ATOM 606 CA GLY A 41 -12.288 -0.843 4.388 1.00 0.27 C ATOM 607 C GLY A 41 -12.876 -2.227 4.496 1.00 0.43 C ATOM 608 O GLY A 41 -12.806 -3.008 3.544 1.00 0.90 O ATOM 0 H GLY A 41 -10.971 -1.454 2.889 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.161 -0.425 5.387 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.984 -0.194 3.857 1.00 0.27 H new ATOM 637 N SER A 45 -7.684 -6.284 2.458 1.00 0.22 N ATOM 638 CA SER A 45 -6.406 -6.920 2.756 1.00 0.25 C ATOM 639 C SER A 45 -5.488 -6.774 1.553 1.00 0.27 C ATOM 640 O SER A 45 -5.903 -7.005 0.425 1.00 0.49 O ATOM 641 CB SER A 45 -6.588 -8.400 3.084 1.00 0.30 C ATOM 642 OG SER A 45 -7.546 -8.592 4.114 1.00 0.85 O ATOM 0 HA SER A 45 -5.969 -6.432 3.627 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.903 -8.936 2.189 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.633 -8.826 3.391 1.00 0.30 H new ATOM 0 HG SER A 45 -8.281 -7.954 4.000 1.00 0.85 H new ATOM 648 N VAL A 46 -4.252 -6.372 1.778 1.00 0.15 N ATOM 649 CA VAL A 46 -3.330 -6.124 0.672 1.00 0.13 C ATOM 650 C VAL A 46 -1.933 -6.623 1.012 1.00 0.14 C ATOM 651 O VAL A 46 -1.519 -6.582 2.164 1.00 0.25 O ATOM 652 CB VAL A 46 -3.241 -4.621 0.332 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.527 -4.397 -0.990 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.610 -3.968 0.320 1.00 0.21 C ATOM 0 H VAL A 46 -3.860 -6.210 2.706 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.721 -6.664 -0.190 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.654 -4.147 1.119 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.480 -3.329 -1.202 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.516 -4.800 -0.930 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.072 -4.902 -1.788 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.507 -2.911 0.077 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.238 -4.453 -0.428 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.071 -4.071 1.302 1.00 0.21 H new ATOM 664 N THR A 47 -1.225 -7.102 0.004 1.00 0.14 N ATOM 665 CA THR A 47 0.160 -7.497 0.145 1.00 0.14 C ATOM 666 C THR A 47 1.027 -6.663 -0.779 1.00 0.12 C ATOM 667 O THR A 47 0.945 -6.778 -2.007 1.00 0.12 O ATOM 668 CB THR A 47 0.364 -8.982 -0.186 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.421 -9.784 0.706 1.00 0.19 O ATOM 670 CG2 THR A 47 1.834 -9.370 -0.088 1.00 0.17 C ATOM 0 H THR A 47 -1.598 -7.227 -0.937 1.00 0.14 H new ATOM 0 HA THR A 47 0.445 -7.334 1.184 1.00 0.14 H new ATOM 0 HB THR A 47 0.041 -9.156 -1.212 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.292 -10.732 0.493 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.948 -10.427 -0.328 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.415 -8.774 -0.791 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.192 -9.187 0.925 1.00 0.17 H new ATOM 678 N ILE A 48 1.833 -5.809 -0.188 1.00 0.10 N ATOM 679 CA ILE A 48 2.715 -4.957 -0.948 1.00 0.10 C ATOM 680 C ILE A 48 4.123 -5.516 -0.937 1.00 0.10 C ATOM 681 O ILE A 48 4.832 -5.441 0.069 1.00 0.13 O ATOM 682 CB ILE A 48 2.698 -3.525 -0.397 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.283 -2.971 -0.531 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.703 -2.648 -1.141 1.00 0.13 C ATOM 685 CD1 ILE A 48 1.000 -1.786 0.356 1.00 0.15 C ATOM 0 H ILE A 48 1.894 -5.687 0.823 1.00 0.10 H new ATOM 0 HA ILE A 48 2.361 -4.927 -1.978 1.00 0.10 H new ATOM 0 HB ILE A 48 2.989 -3.530 0.654 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.114 -2.683 -1.569 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.571 -3.763 -0.299 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.675 -1.637 -0.735 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.705 -3.060 -1.020 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.448 -2.620 -2.200 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.026 -1.452 0.201 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.135 -2.072 1.399 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.686 -0.976 0.110 1.00 0.15 H new ATOM 697 N ALA A 49 4.504 -6.109 -2.049 1.00 0.09 N ATOM 698 CA ALA A 49 5.843 -6.620 -2.209 1.00 0.10 C ATOM 699 C ALA A 49 6.779 -5.465 -2.521 1.00 0.09 C ATOM 700 O ALA A 49 6.773 -4.932 -3.631 1.00 0.11 O ATOM 701 CB ALA A 49 5.895 -7.664 -3.312 1.00 0.14 C ATOM 0 H ALA A 49 3.899 -6.248 -2.858 1.00 0.09 H new ATOM 0 HA ALA A 49 6.157 -7.103 -1.283 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.915 -8.035 -3.414 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.231 -8.492 -3.061 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.576 -7.215 -4.253 1.00 0.14 H new ATOM 707 N PHE A 50 7.555 -5.061 -1.534 1.00 0.09 N ATOM 708 CA PHE A 50 8.454 -3.936 -1.689 1.00 0.10 C ATOM 709 C PHE A 50 9.589 -4.284 -2.629 1.00 0.12 C ATOM 710 O PHE A 50 10.022 -5.436 -2.711 1.00 0.16 O ATOM 711 CB PHE A 50 8.978 -3.480 -0.329 1.00 0.11 C ATOM 712 CG PHE A 50 7.949 -2.710 0.441 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.289 -3.306 1.502 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.658 -1.393 0.129 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.356 -2.606 2.237 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.722 -0.688 0.860 1.00 0.28 C ATOM 717 CZ PHE A 50 6.020 -1.274 1.820 1.00 0.28 C ATOM 0 H PHE A 50 7.580 -5.498 -0.613 1.00 0.09 H new ATOM 0 HA PHE A 50 7.901 -3.107 -2.130 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.288 -4.350 0.250 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.863 -2.860 -0.471 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.508 -4.332 1.757 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.167 -0.913 -0.693 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.890 -3.049 3.105 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.559 0.358 0.646 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.198 -0.751 2.287 1.00 0.28 H new ATOM 727 N VAL A 51 10.058 -3.270 -3.333 1.00 0.11 N ATOM 728 CA VAL A 51 11.020 -3.439 -4.405 1.00 0.14 C ATOM 729 C VAL A 51 12.397 -3.824 -3.853 1.00 0.16 C ATOM 730 O VAL A 51 13.327 -4.120 -4.607 1.00 0.25 O ATOM 731 CB VAL A 51 11.100 -2.149 -5.250 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.869 -1.058 -4.530 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.682 -2.428 -6.620 1.00 0.19 C ATOM 0 H VAL A 51 9.780 -2.301 -3.176 1.00 0.11 H new ATOM 0 HA VAL A 51 10.686 -4.254 -5.047 1.00 0.14 H new ATOM 0 HB VAL A 51 10.082 -1.785 -5.392 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.905 -0.165 -5.155 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.372 -0.823 -3.589 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.884 -1.401 -4.328 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.726 -1.501 -7.192 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.687 -2.836 -6.512 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.052 -3.148 -7.143 1.00 0.19 H new ATOM 743 N ASP A 52 12.514 -3.825 -2.531 1.00 0.17 N ATOM 744 CA ASP A 52 13.728 -4.278 -1.864 1.00 0.21 C ATOM 745 C ASP A 52 13.743 -5.801 -1.762 1.00 0.24 C ATOM 746 O ASP A 52 14.798 -6.425 -1.631 1.00 0.33 O ATOM 747 CB ASP A 52 13.815 -3.671 -0.462 1.00 0.28 C ATOM 748 CG ASP A 52 15.094 -4.040 0.256 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.051 -4.921 1.136 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.153 -3.458 -0.064 1.00 0.72 O ATOM 0 H ASP A 52 11.778 -3.515 -1.896 1.00 0.17 H new ATOM 0 HA ASP A 52 14.586 -3.953 -2.452 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.745 -2.586 -0.536 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.962 -4.006 0.128 1.00 0.28 H new ATOM 755 N GLY A 53 12.564 -6.400 -1.854 1.00 0.21 N ATOM 756 CA GLY A 53 12.450 -7.838 -1.716 1.00 0.26 C ATOM 757 C GLY A 53 11.611 -8.235 -0.520 1.00 0.24 C ATOM 758 O GLY A 53 11.313 -9.413 -0.323 1.00 0.27 O ATOM 0 H GLY A 53 11.683 -5.915 -2.022 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.008 -8.254 -2.621 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.445 -8.272 -1.619 1.00 0.26 H new ATOM 762 N THR A 54 11.238 -7.251 0.286 1.00 0.22 N ATOM 763 CA THR A 54 10.388 -7.487 1.442 1.00 0.22 C ATOM 764 C THR A 54 8.914 -7.436 1.040 1.00 0.19 C ATOM 765 O THR A 54 8.591 -7.150 -0.114 1.00 0.25 O ATOM 766 CB THR A 54 10.671 -6.449 2.544 1.00 0.26 C ATOM 767 OG1 THR A 54 10.651 -5.126 1.989 1.00 0.29 O ATOM 768 CG2 THR A 54 12.021 -6.706 3.200 1.00 0.36 C ATOM 0 H THR A 54 11.513 -6.277 0.159 1.00 0.22 H new ATOM 0 HA THR A 54 10.612 -8.480 1.833 1.00 0.22 H new ATOM 0 HB THR A 54 9.893 -6.539 3.302 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.830 -4.472 2.696 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.197 -5.960 3.975 1.00 0.36 H new ATOM 0 HG22 THR A 54 12.025 -7.700 3.647 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.808 -6.642 2.449 1.00 0.36 H new ATOM 776 N ASP A 55 8.019 -7.731 1.973 1.00 0.21 N ATOM 777 CA ASP A 55 6.586 -7.666 1.697 1.00 0.19 C ATOM 778 C ASP A 55 5.821 -7.304 2.959 1.00 0.25 C ATOM 779 O ASP A 55 6.264 -7.600 4.070 1.00 0.44 O ATOM 780 CB ASP A 55 6.066 -8.996 1.137 1.00 0.24 C ATOM 781 CG ASP A 55 5.919 -10.074 2.195 1.00 0.80 C ATOM 782 OD1 ASP A 55 4.772 -10.368 2.596 1.00 1.51 O ATOM 783 OD2 ASP A 55 6.945 -10.643 2.623 1.00 0.80 O ATOM 0 H ASP A 55 8.256 -8.016 2.923 1.00 0.21 H new ATOM 0 HA ASP A 55 6.427 -6.893 0.945 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.100 -8.829 0.661 1.00 0.24 H new ATOM 0 HB3 ASP A 55 6.747 -9.347 0.362 1.00 0.24 H new ATOM 788 N VAL A 56 4.691 -6.640 2.781 1.00 0.16 N ATOM 789 CA VAL A 56 3.847 -6.244 3.889 1.00 0.21 C ATOM 790 C VAL A 56 2.406 -6.630 3.638 1.00 0.22 C ATOM 791 O VAL A 56 2.027 -6.960 2.515 1.00 0.30 O ATOM 792 CB VAL A 56 3.915 -4.732 4.118 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.226 -4.346 4.769 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.679 -4.002 2.815 1.00 1.29 C ATOM 0 H VAL A 56 4.336 -6.362 1.866 1.00 0.16 H new ATOM 0 HA VAL A 56 4.215 -6.764 4.774 1.00 0.21 H new ATOM 0 HB VAL A 56 3.125 -4.435 4.808 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.252 -3.267 4.922 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.318 -4.851 5.730 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.053 -4.641 4.124 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.729 -2.927 2.986 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.443 -4.290 2.093 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.695 -4.262 2.425 1.00 1.29 H new ATOM 804 N VAL A 57 1.605 -6.563 4.682 1.00 0.17 N ATOM 805 CA VAL A 57 0.196 -6.890 4.576 1.00 0.20 C ATOM 806 C VAL A 57 -0.657 -5.854 5.301 1.00 0.21 C ATOM 807 O VAL A 57 -0.364 -5.461 6.432 1.00 0.30 O ATOM 808 CB VAL A 57 -0.110 -8.314 5.104 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.215 -8.441 6.586 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.564 -8.692 4.830 1.00 0.78 C ATOM 0 H VAL A 57 1.906 -6.284 5.616 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.060 -6.873 3.517 1.00 0.20 H new ATOM 0 HB VAL A 57 0.532 -9.012 4.566 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -0.012 -9.453 6.923 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.273 -8.234 6.745 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.384 -7.727 7.152 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.757 -9.696 5.209 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.225 -7.983 5.329 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.750 -8.668 3.756 1.00 0.78 H new ATOM 820 N ILE A 58 -1.691 -5.392 4.624 1.00 0.18 N ATOM 821 CA ILE A 58 -2.585 -4.398 5.182 1.00 0.22 C ATOM 822 C ILE A 58 -3.908 -5.049 5.564 1.00 0.29 C ATOM 823 O ILE A 58 -4.468 -5.818 4.780 1.00 0.32 O ATOM 824 CB ILE A 58 -2.842 -3.262 4.178 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.520 -2.791 3.568 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.555 -2.105 4.867 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.677 -1.650 2.597 1.00 0.25 C ATOM 0 H ILE A 58 -1.933 -5.693 3.680 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.113 -3.976 6.069 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.481 -3.634 3.377 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.848 -2.485 4.370 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.046 -3.629 3.057 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.732 -1.306 4.147 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.508 -2.451 5.267 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.935 -1.729 5.681 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.700 -1.369 2.205 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.323 -1.958 1.775 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.122 -0.796 3.108 1.00 0.25 H new ATOM 839 N GLY A 59 -4.388 -4.752 6.766 1.00 0.35 N ATOM 840 CA GLY A 59 -5.624 -5.344 7.244 1.00 0.43 C ATOM 841 C GLY A 59 -6.854 -4.624 6.725 1.00 0.50 C ATOM 842 O GLY A 59 -6.778 -3.885 5.743 1.00 1.02 O ATOM 0 H GLY A 59 -3.942 -4.109 7.420 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.664 -6.390 6.939 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.632 -5.330 8.334 1.00 0.43 H new ATOM 846 N GLY A 60 -7.979 -4.818 7.399 1.00 0.35 N ATOM 847 CA GLY A 60 -9.233 -4.250 6.945 1.00 0.36 C ATOM 848 C GLY A 60 -9.629 -3.050 7.768 1.00 0.33 C ATOM 849 O GLY A 60 -9.431 -3.040 8.987 1.00 0.40 O ATOM 0 H GLY A 60 -8.046 -5.363 8.259 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -9.144 -3.960 5.898 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -10.017 -5.005 7.001 1.00 0.36 H new ATOM 853 N ASP A 61 -10.190 -2.040 7.103 1.00 0.28 N ATOM 854 CA ASP A 61 -10.451 -0.741 7.727 1.00 0.31 C ATOM 855 C ASP A 61 -9.136 -0.158 8.252 1.00 0.29 C ATOM 856 O ASP A 61 -9.100 0.634 9.191 1.00 0.43 O ATOM 857 CB ASP A 61 -11.500 -0.858 8.840 1.00 0.41 C ATOM 858 CG ASP A 61 -12.004 0.494 9.309 1.00 0.87 C ATOM 859 OD1 ASP A 61 -11.922 0.784 10.522 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.486 1.275 8.463 1.00 1.26 O ATOM 0 H ASP A 61 -10.475 -2.097 6.125 1.00 0.28 H new ATOM 0 HA ASP A 61 -10.862 -0.063 6.979 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.341 -1.451 8.481 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.070 -1.395 9.685 1.00 0.41 H new ATOM 865 N SER A 62 -8.056 -0.581 7.615 1.00 0.22 N ATOM 866 CA SER A 62 -6.722 -0.180 7.958 1.00 0.26 C ATOM 867 C SER A 62 -6.306 1.053 7.173 1.00 0.22 C ATOM 868 O SER A 62 -6.481 1.118 5.956 1.00 0.23 O ATOM 869 CB SER A 62 -5.794 -1.343 7.642 1.00 0.32 C ATOM 870 OG SER A 62 -5.810 -2.315 8.676 1.00 1.19 O ATOM 0 H SER A 62 -8.095 -1.228 6.828 1.00 0.22 H new ATOM 0 HA SER A 62 -6.671 0.076 9.016 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.095 -1.805 6.702 1.00 0.32 H new ATOM 0 HB3 SER A 62 -4.778 -0.973 7.505 1.00 0.32 H new ATOM 0 HG SER A 62 -5.004 -2.870 8.616 1.00 1.19 H new ATOM 876 N ILE A 63 -5.767 2.028 7.878 1.00 0.20 N ATOM 877 CA ILE A 63 -5.284 3.246 7.259 1.00 0.19 C ATOM 878 C ILE A 63 -3.862 3.515 7.732 1.00 0.24 C ATOM 879 O ILE A 63 -3.640 3.900 8.879 1.00 0.38 O ATOM 880 CB ILE A 63 -6.196 4.446 7.593 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.614 4.187 7.072 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.634 5.730 6.997 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.625 5.226 7.503 1.00 0.25 C ATOM 0 H ILE A 63 -5.652 1.999 8.891 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.295 3.117 6.177 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.236 4.564 8.676 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.589 4.149 5.983 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.944 3.208 7.418 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -6.291 6.564 7.244 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.641 5.917 7.406 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.567 5.629 5.914 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.603 4.973 7.095 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.681 5.250 8.591 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -8.320 6.205 7.134 1.00 0.25 H new ATOM 895 N VAL A 64 -2.902 3.284 6.851 1.00 0.15 N ATOM 896 CA VAL A 64 -1.498 3.392 7.209 1.00 0.18 C ATOM 897 C VAL A 64 -0.719 4.103 6.110 1.00 0.15 C ATOM 898 O VAL A 64 -1.023 3.955 4.926 1.00 0.13 O ATOM 899 CB VAL A 64 -0.885 1.995 7.481 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.910 1.128 6.230 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.530 2.114 8.028 1.00 1.00 C ATOM 0 H VAL A 64 -3.071 3.020 5.880 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.429 3.980 8.124 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.500 1.508 8.238 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.473 0.155 6.453 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.940 0.996 5.899 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.334 1.612 5.441 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.935 1.118 8.209 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.157 2.634 7.304 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.513 2.675 8.963 1.00 1.00 H new ATOM 911 N GLU A 65 0.267 4.890 6.503 1.00 0.18 N ATOM 912 CA GLU A 65 1.073 5.626 5.550 1.00 0.16 C ATOM 913 C GLU A 65 2.365 4.878 5.263 1.00 0.13 C ATOM 914 O GLU A 65 3.055 4.436 6.184 1.00 0.15 O ATOM 915 CB GLU A 65 1.361 7.027 6.081 1.00 0.22 C ATOM 916 CG GLU A 65 2.060 7.931 5.084 1.00 0.33 C ATOM 917 CD GLU A 65 2.181 9.349 5.593 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.235 9.684 6.169 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.234 10.139 5.405 1.00 0.45 O ATOM 0 H GLU A 65 0.528 5.035 7.478 1.00 0.18 H new ATOM 0 HA GLU A 65 0.521 5.720 4.615 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.422 7.491 6.381 1.00 0.22 H new ATOM 0 HB3 GLU A 65 1.977 6.946 6.977 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.053 7.536 4.871 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.508 7.929 4.144 1.00 0.33 H new ATOM 926 N MET A 66 2.670 4.726 3.982 1.00 0.12 N ATOM 927 CA MET A 66 3.859 3.999 3.541 1.00 0.14 C ATOM 928 C MET A 66 5.127 4.763 3.911 1.00 0.13 C ATOM 929 O MET A 66 5.622 5.578 3.132 1.00 0.17 O ATOM 930 CB MET A 66 3.813 3.766 2.025 1.00 0.19 C ATOM 931 CG MET A 66 2.494 3.191 1.530 1.00 0.30 C ATOM 932 SD MET A 66 1.862 1.867 2.578 1.00 0.88 S ATOM 933 CE MET A 66 2.939 0.524 2.110 1.00 0.31 C ATOM 0 H MET A 66 2.105 5.100 3.220 1.00 0.12 H new ATOM 0 HA MET A 66 3.873 3.034 4.047 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.000 4.712 1.516 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.621 3.089 1.747 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.754 3.989 1.477 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.627 2.812 0.517 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.941 -0.231 2.896 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.583 0.079 1.180 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.951 0.902 1.967 1.00 0.31 H new ATOM 943 N THR A 67 5.644 4.493 5.101 1.00 0.13 N ATOM 944 CA THR A 67 6.806 5.193 5.615 1.00 0.14 C ATOM 945 C THR A 67 8.016 4.268 5.715 1.00 0.15 C ATOM 946 O THR A 67 8.023 3.178 5.141 1.00 0.16 O ATOM 947 CB THR A 67 6.504 5.777 7.004 1.00 0.19 C ATOM 948 OG1 THR A 67 6.048 4.731 7.874 1.00 0.29 O ATOM 949 CG2 THR A 67 5.451 6.872 6.913 1.00 0.29 C ATOM 0 H THR A 67 5.270 3.785 5.733 1.00 0.13 H new ATOM 0 HA THR A 67 7.038 5.997 4.917 1.00 0.14 H new ATOM 0 HB THR A 67 7.418 6.215 7.406 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.857 5.103 8.760 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.253 7.270 7.908 1.00 0.29 H new ATOM 0 HG22 THR A 67 5.813 7.672 6.267 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.531 6.459 6.499 1.00 0.29 H new ATOM 957 N ASP A 68 9.029 4.700 6.454 1.00 0.18 N ATOM 958 CA ASP A 68 10.240 3.906 6.654 1.00 0.23 C ATOM 959 C ASP A 68 9.968 2.725 7.579 1.00 0.25 C ATOM 960 O ASP A 68 10.655 1.705 7.522 1.00 0.34 O ATOM 961 CB ASP A 68 11.359 4.774 7.235 1.00 0.32 C ATOM 962 CG ASP A 68 11.060 5.250 8.644 1.00 1.10 C ATOM 963 OD1 ASP A 68 10.278 6.213 8.799 1.00 2.13 O ATOM 964 OD2 ASP A 68 11.612 4.667 9.601 1.00 0.96 O ATOM 0 H ASP A 68 9.038 5.602 6.929 1.00 0.18 H new ATOM 0 HA ASP A 68 10.555 3.523 5.684 1.00 0.23 H new ATOM 0 HB2 ASP A 68 12.289 4.206 7.238 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.515 5.638 6.589 1.00 0.32 H new ATOM 969 N GLU A 69 8.958 2.872 8.431 1.00 0.29 N ATOM 970 CA GLU A 69 8.539 1.794 9.310 1.00 0.39 C ATOM 971 C GLU A 69 7.865 0.714 8.489 1.00 0.35 C ATOM 972 O GLU A 69 7.919 -0.475 8.802 1.00 0.49 O ATOM 973 CB GLU A 69 7.567 2.313 10.362 1.00 0.49 C ATOM 974 CG GLU A 69 8.141 3.377 11.274 1.00 0.96 C ATOM 975 CD GLU A 69 7.110 3.887 12.256 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.396 4.854 11.928 1.00 2.51 O ATOM 977 OE2 GLU A 69 6.992 3.299 13.350 1.00 1.93 O ATOM 0 H GLU A 69 8.416 3.730 8.529 1.00 0.29 H new ATOM 0 HA GLU A 69 9.415 1.386 9.814 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.689 2.718 9.859 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.228 1.475 10.970 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.992 2.969 11.819 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.515 4.207 10.675 1.00 0.96 H new ATOM 984 N ILE A 70 7.233 1.168 7.431 1.00 0.21 N ATOM 985 CA ILE A 70 6.548 0.311 6.490 1.00 0.18 C ATOM 986 C ILE A 70 7.538 -0.347 5.536 1.00 0.18 C ATOM 987 O ILE A 70 7.492 -1.554 5.293 1.00 0.24 O ATOM 988 CB ILE A 70 5.518 1.144 5.706 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.189 1.202 6.457 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.319 0.602 4.313 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.289 0.006 6.213 1.00 0.23 C ATOM 0 H ILE A 70 7.179 2.159 7.196 1.00 0.21 H new ATOM 0 HA ILE A 70 6.036 -0.481 7.036 1.00 0.18 H new ATOM 0 HB ILE A 70 5.909 2.157 5.615 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.390 1.280 7.525 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.658 2.108 6.166 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.586 1.213 3.786 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.266 0.627 3.774 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.961 -0.426 4.370 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.366 0.123 6.781 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.055 -0.062 5.151 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.798 -0.904 6.531 1.00 0.23 H new ATOM 1003 N TYR A 71 8.432 0.463 5.006 1.00 0.16 N ATOM 1004 CA TYR A 71 9.418 0.000 4.049 1.00 0.17 C ATOM 1005 C TYR A 71 10.805 0.020 4.677 1.00 0.27 C ATOM 1006 O TYR A 71 11.592 0.935 4.445 1.00 0.31 O ATOM 1007 CB TYR A 71 9.375 0.880 2.793 1.00 0.15 C ATOM 1008 CG TYR A 71 10.235 0.390 1.649 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.862 -0.835 1.735 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.421 1.141 0.495 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.651 -1.309 0.709 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.209 0.678 -0.534 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.802 -0.467 -0.472 1.00 0.15 C ATOM 1014 OH TYR A 71 12.603 -1.016 -1.448 1.00 0.21 O ATOM 0 H TYR A 71 8.496 1.457 5.225 1.00 0.16 H new ATOM 0 HA TYR A 71 9.188 -1.026 3.762 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.343 0.950 2.450 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.691 1.888 3.061 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.732 -1.435 2.624 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.940 2.103 0.404 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.140 -2.270 0.777 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.334 1.288 -1.416 1.00 0.14 H new ATOM 0 HH TYR A 71 13.166 -0.317 -1.841 1.00 0.21 H new