USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 MET CE :methyl 168:sc= -1.72 (180deg=-2.58) USER MOD Set 1.2: A 6 SER OG : rot -135:sc= 1.02 USER MOD Single : A 1 MET CE :methyl 156:sc= -1.6 (180deg=-2.82!) USER MOD Single : A 1 MET N :NH3+ 172:sc= 0.997 (180deg=0.679) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.32 USER MOD Single : A 9 ASN : amide:sc= -0.0441 K(o=-0.044,f=-2.8!) USER MOD Single : A 14 GLN : amide:sc= -2.78! K(o=-2.8!,f=-0.22) USER MOD Single : A 19 TYR OH : rot 150:sc= 1.22 USER MOD Single : A 20 MET CE :methyl -179:sc= -16.2! (180deg=-16.5!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.732! C(o=-0.73!,f=-10!) USER MOD Single : A 28 THR OG1 : rot 22:sc= 0.472! USER MOD Single : A 30 GLN : amide:sc= -0.322 K(o=-0.32,f=-1.7) USER MOD Single : A 31 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.06) USER MOD Single : A 32 HIS : no HE2:sc= -1.41 K(o=-1.4,f=-4.6!) USER MOD Single : A 33 ASN : amide:sc=-0.00661! X(o=-0.0066!,f=-0.45) USER MOD Single : A 34 GLN : amide:sc= -5.62! K(o=-5.6!,f=-3) USER MOD Single : A 35 SER OG : rot 93:sc= 0.786 USER MOD Single : A 43 SER OG : rot 110:sc= 1.29 USER MOD Single : A 44 GLN : amide:sc= -2.8! C(o=-2.8!,f=-16!) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.329 1.513 -2.425 1.00 0.00 N ATOM 2 CA MET A 1 1.168 1.187 -3.608 1.00 0.00 C ATOM 3 C MET A 1 1.594 -0.273 -3.536 1.00 0.00 C ATOM 4 O MET A 1 1.476 -0.917 -2.492 1.00 0.00 O ATOM 5 CB MET A 1 2.396 2.102 -3.660 1.00 0.00 C ATOM 6 CG MET A 1 3.058 2.188 -2.281 1.00 0.00 C ATOM 7 SD MET A 1 4.826 2.551 -2.473 1.00 0.00 S ATOM 8 CE MET A 1 4.731 3.490 -4.020 1.00 0.00 C ATOM 0 H1 MET A 1 0.149 2.537 -2.399 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.576 1.004 -2.490 1.00 0.00 H new ATOM 0 H3 MET A 1 0.826 1.226 -1.557 1.00 0.00 H new ATOM 0 HA MET A 1 0.588 1.347 -4.517 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.110 1.721 -4.390 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.102 3.098 -3.992 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.580 2.965 -1.685 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.926 1.249 -1.744 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.594 4.151 -4.098 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.725 2.801 -4.864 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.817 4.084 -4.030 1.00 0.00 H new ATOM 18 N LEU A 2 2.066 -0.791 -4.663 1.00 0.00 N ATOM 19 CA LEU A 2 2.480 -2.184 -4.750 1.00 0.00 C ATOM 20 C LEU A 2 3.922 -2.333 -5.197 1.00 0.00 C ATOM 21 O LEU A 2 4.458 -1.476 -5.898 1.00 0.00 O ATOM 22 CB LEU A 2 1.612 -2.899 -5.765 1.00 0.00 C ATOM 23 CG LEU A 2 1.330 -4.301 -5.286 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.018 -4.314 -4.575 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.319 -5.211 -6.506 1.00 0.00 C ATOM 0 H LEU A 2 2.171 -0.265 -5.531 1.00 0.00 H new ATOM 0 HA LEU A 2 2.377 -2.610 -3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.677 -2.357 -5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.113 -2.928 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 2 2.088 -4.649 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.234 -5.323 -4.223 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.012 -3.632 -3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.798 -3.996 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.117 -6.236 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.543 -4.883 -7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.289 -5.167 -7.001 1.00 0.00 H new ATOM 37 N MET A 3 4.522 -3.459 -4.829 1.00 0.00 N ATOM 38 CA MET A 3 5.884 -3.749 -5.238 1.00 0.00 C ATOM 39 C MET A 3 5.843 -4.690 -6.436 1.00 0.00 C ATOM 40 O MET A 3 5.254 -5.771 -6.362 1.00 0.00 O ATOM 41 CB MET A 3 6.668 -4.394 -4.090 1.00 0.00 C ATOM 42 CG MET A 3 8.169 -4.171 -4.312 1.00 0.00 C ATOM 43 SD MET A 3 8.715 -5.141 -5.738 1.00 0.00 S ATOM 44 CE MET A 3 10.310 -4.320 -5.973 1.00 0.00 C ATOM 0 H MET A 3 4.088 -4.179 -4.252 1.00 0.00 H new ATOM 0 HA MET A 3 6.386 -2.820 -5.509 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.362 -3.962 -3.137 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.451 -5.461 -4.041 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.370 -3.113 -4.479 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.727 -4.465 -3.423 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.917 -4.897 -6.671 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.149 -3.319 -6.374 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.827 -4.249 -5.016 1.00 0.00 H new ATOM 54 N ILE A 4 6.428 -4.263 -7.549 1.00 0.00 N ATOM 55 CA ILE A 4 6.406 -5.067 -8.768 1.00 0.00 C ATOM 56 C ILE A 4 7.746 -5.701 -9.064 1.00 0.00 C ATOM 57 O ILE A 4 7.858 -6.922 -9.161 1.00 0.00 O ATOM 58 CB ILE A 4 6.003 -4.174 -9.945 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.531 -3.804 -9.794 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.230 -4.889 -11.285 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.635 -5.007 -10.104 1.00 0.00 C ATOM 0 H ILE A 4 6.919 -3.373 -7.634 1.00 0.00 H new ATOM 0 HA ILE A 4 5.686 -5.872 -8.622 1.00 0.00 H new ATOM 0 HB ILE A 4 6.620 -3.276 -9.939 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.341 -3.455 -8.779 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.287 -2.980 -10.465 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.935 -4.231 -12.103 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.285 -5.145 -11.387 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.631 -5.799 -11.318 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.589 -4.721 -9.990 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.811 -5.338 -11.128 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.866 -5.820 -9.415 1.00 0.00 H new ATOM 73 N THR A 5 8.748 -4.872 -9.256 1.00 0.00 N ATOM 74 CA THR A 5 10.060 -5.374 -9.593 1.00 0.00 C ATOM 75 C THR A 5 11.098 -4.343 -9.258 1.00 0.00 C ATOM 76 O THR A 5 10.829 -3.368 -8.559 1.00 0.00 O ATOM 77 CB THR A 5 10.116 -5.691 -11.106 1.00 0.00 C ATOM 78 OG1 THR A 5 11.189 -6.586 -11.373 1.00 0.00 O ATOM 79 CG2 THR A 5 10.320 -4.395 -11.907 1.00 0.00 C ATOM 0 H THR A 5 8.681 -3.857 -9.185 1.00 0.00 H new ATOM 0 HA THR A 5 10.257 -6.281 -9.022 1.00 0.00 H new ATOM 0 HB THR A 5 9.175 -6.154 -11.404 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.218 -6.784 -12.332 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.358 -4.627 -12.971 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.491 -3.714 -11.714 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.255 -3.924 -11.605 1.00 0.00 H new ATOM 87 N SER A 6 12.269 -4.546 -9.795 1.00 0.00 N ATOM 88 CA SER A 6 13.342 -3.622 -9.602 1.00 0.00 C ATOM 89 C SER A 6 14.147 -3.574 -10.873 1.00 0.00 C ATOM 90 O SER A 6 14.389 -4.604 -11.511 1.00 0.00 O ATOM 91 CB SER A 6 14.202 -4.040 -8.427 1.00 0.00 C ATOM 92 OG SER A 6 13.437 -4.861 -7.545 1.00 0.00 O ATOM 0 H SER A 6 12.502 -5.352 -10.375 1.00 0.00 H new ATOM 0 HA SER A 6 12.950 -2.630 -9.375 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.078 -4.584 -8.779 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.566 -3.159 -7.897 1.00 0.00 H new ATOM 0 HG SER A 6 13.592 -4.580 -6.619 1.00 0.00 H new ATOM 98 N PHE A 7 14.523 -2.383 -11.265 1.00 0.00 N ATOM 99 CA PHE A 7 15.262 -2.211 -12.490 1.00 0.00 C ATOM 100 C PHE A 7 16.718 -1.903 -12.194 1.00 0.00 C ATOM 101 O PHE A 7 17.032 -1.064 -11.348 1.00 0.00 O ATOM 102 CB PHE A 7 14.606 -1.081 -13.279 1.00 0.00 C ATOM 103 CG PHE A 7 13.236 -1.526 -13.759 1.00 0.00 C ATOM 104 CD1 PHE A 7 13.075 -2.771 -14.376 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.124 -0.694 -13.597 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.814 -3.182 -14.822 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.865 -1.101 -14.053 1.00 0.00 C ATOM 108 CZ PHE A 7 10.710 -2.347 -14.661 1.00 0.00 C ATOM 0 H PHE A 7 14.330 -1.521 -10.756 1.00 0.00 H new ATOM 0 HA PHE A 7 15.243 -3.128 -13.078 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.513 -0.193 -12.654 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.230 -0.808 -14.130 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.929 -3.419 -14.509 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.237 0.267 -13.118 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.696 -4.147 -15.292 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.012 -0.449 -13.934 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.737 -2.664 -15.006 1.00 0.00 H new ATOM 118 N ALA A 8 17.609 -2.592 -12.903 1.00 0.00 N ATOM 119 CA ALA A 8 19.036 -2.384 -12.722 1.00 0.00 C ATOM 120 C ALA A 8 19.325 -0.908 -12.884 1.00 0.00 C ATOM 121 O ALA A 8 20.212 -0.342 -12.237 1.00 0.00 O ATOM 122 CB ALA A 8 19.821 -3.171 -13.771 1.00 0.00 C ATOM 0 H ALA A 8 17.367 -3.294 -13.603 1.00 0.00 H new ATOM 0 HA ALA A 8 19.335 -2.727 -11.731 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.889 -3.007 -13.625 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.600 -4.233 -13.670 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.535 -2.834 -14.768 1.00 0.00 H new ATOM 128 N ASN A 9 18.547 -0.296 -13.763 1.00 0.00 N ATOM 129 CA ASN A 9 18.675 1.120 -14.039 1.00 0.00 C ATOM 130 C ASN A 9 17.396 1.837 -13.670 1.00 0.00 C ATOM 131 O ASN A 9 16.306 1.282 -13.774 1.00 0.00 O ATOM 132 CB ASN A 9 18.925 1.360 -15.529 1.00 0.00 C ATOM 133 CG ASN A 9 20.413 1.517 -15.805 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.072 2.363 -15.203 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.975 0.758 -16.696 1.00 0.00 N ATOM 0 H ASN A 9 17.817 -0.765 -14.299 1.00 0.00 H new ATOM 0 HA ASN A 9 19.513 1.497 -13.453 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.528 0.526 -16.108 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.393 2.255 -15.853 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.969 0.861 -16.900 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.423 0.058 -17.192 1.00 0.00 H new ATOM 142 N PRO A 10 17.505 3.067 -13.297 1.00 0.00 N ATOM 143 CA PRO A 10 16.332 3.911 -12.964 1.00 0.00 C ATOM 144 C PRO A 10 15.693 4.424 -14.246 1.00 0.00 C ATOM 145 O PRO A 10 14.498 4.700 -14.302 1.00 0.00 O ATOM 146 CB PRO A 10 16.955 5.050 -12.176 1.00 0.00 C ATOM 147 CG PRO A 10 18.286 5.213 -12.822 1.00 0.00 C ATOM 148 CD PRO A 10 18.764 3.804 -13.134 1.00 0.00 C ATOM 0 HA PRO A 10 15.548 3.391 -12.414 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.359 5.960 -12.243 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.047 4.806 -11.118 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.210 5.811 -13.730 1.00 0.00 H new ATOM 0 HG3 PRO A 10 18.983 5.726 -12.159 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.372 3.773 -14.038 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.372 3.394 -12.327 1.00 0.00 H new ATOM 156 N ARG A 11 16.515 4.538 -15.287 1.00 0.00 N ATOM 157 CA ARG A 11 16.026 5.006 -16.578 1.00 0.00 C ATOM 158 C ARG A 11 15.000 4.020 -17.092 1.00 0.00 C ATOM 159 O ARG A 11 13.840 4.369 -17.307 1.00 0.00 O ATOM 160 CB ARG A 11 17.174 5.125 -17.581 1.00 0.00 C ATOM 161 CG ARG A 11 18.421 5.670 -16.886 1.00 0.00 C ATOM 162 CD ARG A 11 19.210 6.515 -17.884 1.00 0.00 C ATOM 163 NE ARG A 11 20.590 6.672 -17.436 1.00 0.00 N ATOM 164 CZ ARG A 11 21.443 7.461 -18.086 1.00 0.00 C ATOM 165 NH1 ARG A 11 21.038 8.125 -19.136 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.676 7.573 -17.666 1.00 0.00 N ATOM 0 H ARG A 11 17.510 4.315 -15.262 1.00 0.00 H new ATOM 0 HA ARG A 11 15.577 5.992 -16.457 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.388 4.150 -18.018 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.886 5.785 -18.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.139 6.271 -16.022 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.036 4.850 -16.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.191 6.042 -18.866 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.742 7.494 -17.992 1.00 0.00 H new ATOM 0 HE ARG A 11 20.907 6.167 -16.608 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.073 8.037 -19.454 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.687 8.731 -19.638 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.983 7.056 -16.842 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.331 8.177 -18.163 1.00 0.00 H new ATOM 180 N VAL A 12 15.428 2.776 -17.240 1.00 0.00 N ATOM 181 CA VAL A 12 14.531 1.727 -17.684 1.00 0.00 C ATOM 182 C VAL A 12 13.315 1.731 -16.783 1.00 0.00 C ATOM 183 O VAL A 12 12.197 1.427 -17.198 1.00 0.00 O ATOM 184 CB VAL A 12 15.231 0.363 -17.609 1.00 0.00 C ATOM 185 CG1 VAL A 12 16.679 0.474 -18.091 1.00 0.00 C ATOM 186 CG2 VAL A 12 15.236 -0.156 -16.171 1.00 0.00 C ATOM 0 H VAL A 12 16.385 2.472 -17.060 1.00 0.00 H new ATOM 0 HA VAL A 12 14.236 1.904 -18.718 1.00 0.00 H new ATOM 0 HB VAL A 12 14.683 -0.328 -18.250 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.159 -0.503 -18.030 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.693 0.822 -19.124 1.00 0.00 H new ATOM 0 HG13 VAL A 12 17.218 1.183 -17.462 1.00 0.00 H new ATOM 0 HG21 VAL A 12 15.736 -1.124 -16.135 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.766 0.550 -15.531 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.210 -0.264 -15.820 1.00 0.00 H new ATOM 196 N ALA A 13 13.569 2.087 -15.534 1.00 0.00 N ATOM 197 CA ALA A 13 12.535 2.145 -14.533 1.00 0.00 C ATOM 198 C ALA A 13 11.617 3.310 -14.795 1.00 0.00 C ATOM 199 O ALA A 13 10.440 3.122 -15.101 1.00 0.00 O ATOM 200 CB ALA A 13 13.185 2.301 -13.156 1.00 0.00 C ATOM 0 H ALA A 13 14.496 2.342 -15.194 1.00 0.00 H new ATOM 0 HA ALA A 13 11.949 1.227 -14.567 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.410 2.346 -12.391 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.837 1.449 -12.963 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.772 3.219 -13.133 1.00 0.00 H new ATOM 206 N GLN A 14 12.159 4.508 -14.698 1.00 0.00 N ATOM 207 CA GLN A 14 11.366 5.686 -14.948 1.00 0.00 C ATOM 208 C GLN A 14 10.716 5.542 -16.312 1.00 0.00 C ATOM 209 O GLN A 14 9.538 5.820 -16.475 1.00 0.00 O ATOM 210 CB GLN A 14 12.232 6.941 -14.894 1.00 0.00 C ATOM 211 CG GLN A 14 12.859 7.079 -13.502 1.00 0.00 C ATOM 212 CD GLN A 14 14.174 7.842 -13.606 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.308 8.928 -13.045 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.153 7.346 -14.302 1.00 0.00 N ATOM 0 H GLN A 14 13.132 4.686 -14.451 1.00 0.00 H new ATOM 0 HA GLN A 14 10.599 5.785 -14.180 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.014 6.887 -15.652 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.629 7.820 -15.120 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.175 7.603 -12.834 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.032 6.093 -13.071 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.043 6.445 -14.768 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.032 7.857 -14.383 1.00 0.00 H new ATOM 223 N ALA A 15 11.489 5.061 -17.280 1.00 0.00 N ATOM 224 CA ALA A 15 10.962 4.848 -18.621 1.00 0.00 C ATOM 225 C ALA A 15 9.817 3.841 -18.570 1.00 0.00 C ATOM 226 O ALA A 15 8.760 4.066 -19.157 1.00 0.00 O ATOM 227 CB ALA A 15 12.066 4.333 -19.552 1.00 0.00 C ATOM 0 H ALA A 15 12.472 4.814 -17.163 1.00 0.00 H new ATOM 0 HA ALA A 15 10.592 5.797 -19.009 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.657 4.178 -20.551 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.873 5.065 -19.599 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.454 3.389 -19.169 1.00 0.00 H new ATOM 233 N PHE A 16 10.029 2.733 -17.856 1.00 0.00 N ATOM 234 CA PHE A 16 8.993 1.708 -17.732 1.00 0.00 C ATOM 235 C PHE A 16 7.783 2.277 -17.031 1.00 0.00 C ATOM 236 O PHE A 16 6.699 2.336 -17.596 1.00 0.00 O ATOM 237 CB PHE A 16 9.491 0.520 -16.915 1.00 0.00 C ATOM 238 CG PHE A 16 8.372 -0.479 -16.740 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.876 -1.184 -17.841 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.863 -0.735 -15.462 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.879 -2.150 -17.664 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.861 -1.694 -15.287 1.00 0.00 C ATOM 243 CZ PHE A 16 6.374 -2.407 -16.389 1.00 0.00 C ATOM 0 H PHE A 16 10.897 2.525 -17.362 1.00 0.00 H new ATOM 0 HA PHE A 16 8.736 1.379 -18.739 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.337 0.050 -17.417 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.846 0.858 -15.941 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.263 -0.983 -18.829 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.244 -0.191 -14.610 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.500 -2.697 -18.515 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.463 -1.885 -14.302 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.608 -3.156 -16.252 1.00 0.00 H new ATOM 253 N VAL A 17 7.971 2.693 -15.793 1.00 0.00 N ATOM 254 CA VAL A 17 6.874 3.252 -15.040 1.00 0.00 C ATOM 255 C VAL A 17 6.278 4.405 -15.826 1.00 0.00 C ATOM 256 O VAL A 17 5.066 4.545 -15.899 1.00 0.00 O ATOM 257 CB VAL A 17 7.363 3.714 -13.677 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.197 2.593 -13.057 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.226 4.956 -13.847 1.00 0.00 C ATOM 0 H VAL A 17 8.861 2.654 -15.296 1.00 0.00 H new ATOM 0 HA VAL A 17 6.105 2.497 -14.880 1.00 0.00 H new ATOM 0 HB VAL A 17 6.517 3.951 -13.032 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.557 2.907 -12.077 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.582 1.699 -12.949 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.047 2.372 -13.702 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.579 5.290 -12.871 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.081 4.721 -14.481 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.637 5.747 -14.311 1.00 0.00 H new ATOM 269 N ASP A 18 7.142 5.214 -16.446 1.00 0.00 N ATOM 270 CA ASP A 18 6.656 6.317 -17.257 1.00 0.00 C ATOM 271 C ASP A 18 5.823 5.720 -18.373 1.00 0.00 C ATOM 272 O ASP A 18 4.759 6.229 -18.730 1.00 0.00 O ATOM 273 CB ASP A 18 7.818 7.129 -17.845 1.00 0.00 C ATOM 274 CG ASP A 18 7.288 8.243 -18.732 1.00 0.00 C ATOM 275 OD1 ASP A 18 7.024 9.311 -18.208 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.165 8.018 -19.920 1.00 0.00 O ATOM 0 H ASP A 18 8.157 5.124 -16.400 1.00 0.00 H new ATOM 0 HA ASP A 18 6.065 6.998 -16.645 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.419 7.551 -17.040 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.472 6.475 -18.422 1.00 0.00 H new ATOM 281 N TYR A 19 6.308 4.593 -18.883 1.00 0.00 N ATOM 282 CA TYR A 19 5.599 3.871 -19.916 1.00 0.00 C ATOM 283 C TYR A 19 4.305 3.343 -19.305 1.00 0.00 C ATOM 284 O TYR A 19 3.208 3.668 -19.751 1.00 0.00 O ATOM 285 CB TYR A 19 6.456 2.704 -20.443 1.00 0.00 C ATOM 286 CG TYR A 19 5.557 1.525 -20.692 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.643 1.594 -21.735 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.604 0.395 -19.865 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.769 0.541 -21.969 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.727 -0.669 -20.101 1.00 0.00 C ATOM 291 CZ TYR A 19 3.804 -0.594 -21.157 1.00 0.00 C ATOM 292 OH TYR A 19 2.932 -1.634 -21.403 1.00 0.00 O ATOM 0 H TYR A 19 7.188 4.166 -18.594 1.00 0.00 H new ATOM 0 HA TYR A 19 5.383 4.529 -20.758 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.965 2.993 -21.363 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.229 2.445 -19.719 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.612 2.470 -22.366 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.312 0.346 -19.051 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.060 0.600 -22.782 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.760 -1.547 -19.472 1.00 0.00 H new ATOM 0 HH TYR A 19 3.345 -2.479 -21.129 1.00 0.00 H new ATOM 302 N MET A 20 4.450 2.549 -18.249 1.00 0.00 N ATOM 303 CA MET A 20 3.294 2.016 -17.553 1.00 0.00 C ATOM 304 C MET A 20 2.345 3.168 -17.285 1.00 0.00 C ATOM 305 O MET A 20 1.150 3.106 -17.573 1.00 0.00 O ATOM 306 CB MET A 20 3.724 1.372 -16.233 1.00 0.00 C ATOM 307 CG MET A 20 4.666 0.205 -16.523 1.00 0.00 C ATOM 308 SD MET A 20 4.119 -1.265 -15.624 1.00 0.00 S ATOM 309 CE MET A 20 2.492 -1.409 -16.373 1.00 0.00 C ATOM 0 H MET A 20 5.350 2.265 -17.862 1.00 0.00 H new ATOM 0 HA MET A 20 2.805 1.252 -18.158 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.222 2.108 -15.602 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.850 1.021 -15.685 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.687 0.001 -17.593 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.683 0.465 -16.228 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.966 -2.259 -15.939 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.924 -0.498 -16.187 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.598 -1.558 -17.448 1.00 0.00 H new ATOM 319 N ALA A 21 2.915 4.236 -16.751 1.00 0.00 N ATOM 320 CA ALA A 21 2.164 5.437 -16.450 1.00 0.00 C ATOM 321 C ALA A 21 1.497 5.945 -17.717 1.00 0.00 C ATOM 322 O ALA A 21 0.378 6.458 -17.681 1.00 0.00 O ATOM 323 CB ALA A 21 3.107 6.496 -15.887 1.00 0.00 C ATOM 0 H ALA A 21 3.906 4.292 -16.516 1.00 0.00 H new ATOM 0 HA ALA A 21 1.395 5.218 -15.709 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.544 7.401 -15.660 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.573 6.121 -14.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.879 6.724 -16.622 1.00 0.00 H new ATOM 329 N THR A 22 2.170 5.752 -18.844 1.00 0.00 N ATOM 330 CA THR A 22 1.622 6.143 -20.116 1.00 0.00 C ATOM 331 C THR A 22 0.392 5.280 -20.349 1.00 0.00 C ATOM 332 O THR A 22 -0.643 5.747 -20.823 1.00 0.00 O ATOM 333 CB THR A 22 2.697 5.939 -21.195 1.00 0.00 C ATOM 334 OG1 THR A 22 2.944 7.170 -21.867 1.00 0.00 O ATOM 335 CG2 THR A 22 2.259 4.879 -22.198 1.00 0.00 C ATOM 0 H THR A 22 3.096 5.326 -18.893 1.00 0.00 H new ATOM 0 HA THR A 22 1.329 7.192 -20.147 1.00 0.00 H new ATOM 0 HB THR A 22 3.614 5.599 -20.713 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.631 7.036 -22.553 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.034 4.750 -22.953 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.096 3.934 -21.680 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.333 5.194 -22.679 1.00 0.00 H new ATOM 343 N GLN A 23 0.506 4.017 -19.937 1.00 0.00 N ATOM 344 CA GLN A 23 -0.608 3.085 -20.029 1.00 0.00 C ATOM 345 C GLN A 23 -1.627 3.457 -18.967 1.00 0.00 C ATOM 346 O GLN A 23 -2.658 2.802 -18.808 1.00 0.00 O ATOM 347 CB GLN A 23 -0.139 1.652 -19.771 1.00 0.00 C ATOM 348 CG GLN A 23 0.943 1.254 -20.783 1.00 0.00 C ATOM 349 CD GLN A 23 0.356 0.357 -21.870 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.429 -0.550 -21.580 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.686 0.559 -23.113 1.00 0.00 N ATOM 0 H GLN A 23 1.357 3.621 -19.538 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.038 3.140 -21.029 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.253 1.568 -18.757 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.984 0.967 -19.844 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.373 2.148 -21.234 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.753 0.733 -20.272 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.335 1.309 -23.353 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.296 -0.032 -23.847 1.00 0.00 H new ATOM 360 N GLY A 24 -1.297 4.497 -18.216 1.00 0.00 N ATOM 361 CA GLY A 24 -2.142 4.947 -17.130 1.00 0.00 C ATOM 362 C GLY A 24 -1.842 4.105 -15.908 1.00 0.00 C ATOM 363 O GLY A 24 -2.499 4.208 -14.874 1.00 0.00 O ATOM 0 H GLY A 24 -0.446 5.044 -18.343 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.958 6.000 -16.919 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.193 4.855 -17.405 1.00 0.00 H new ATOM 367 N VAL A 25 -0.823 3.278 -16.062 1.00 0.00 N ATOM 368 CA VAL A 25 -0.362 2.387 -15.020 1.00 0.00 C ATOM 369 C VAL A 25 0.776 3.047 -14.290 1.00 0.00 C ATOM 370 O VAL A 25 1.894 3.128 -14.781 1.00 0.00 O ATOM 371 CB VAL A 25 0.094 1.094 -15.669 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.324 0.064 -14.591 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.966 0.593 -16.662 1.00 0.00 C ATOM 0 H VAL A 25 -0.287 3.208 -16.927 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.157 2.169 -14.306 1.00 0.00 H new ATOM 0 HB VAL A 25 1.020 1.267 -16.217 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.652 -0.871 -15.045 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.090 0.422 -13.903 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.604 -0.104 -14.045 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.625 -0.336 -17.120 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.903 0.415 -16.135 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.123 1.344 -17.437 1.00 0.00 H new ATOM 383 N ILE A 26 0.466 3.568 -13.137 1.00 0.00 N ATOM 384 CA ILE A 26 1.442 4.288 -12.376 1.00 0.00 C ATOM 385 C ILE A 26 2.379 3.409 -11.571 1.00 0.00 C ATOM 386 O ILE A 26 1.985 2.794 -10.578 1.00 0.00 O ATOM 387 CB ILE A 26 0.741 5.245 -11.428 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.508 5.835 -12.105 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.716 6.356 -11.080 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.722 4.949 -11.812 1.00 0.00 C ATOM 0 H ILE A 26 -0.456 3.507 -12.705 1.00 0.00 H new ATOM 0 HA ILE A 26 2.056 4.817 -13.105 1.00 0.00 H new ATOM 0 HB ILE A 26 0.426 4.721 -10.526 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.687 6.846 -11.740 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.350 5.908 -13.181 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.238 7.060 -10.399 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.598 5.930 -10.601 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.013 6.877 -11.990 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.605 5.370 -12.293 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.542 3.946 -12.198 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.885 4.899 -10.735 1.00 0.00 H new ATOM 402 N LEU A 27 3.647 3.444 -11.952 1.00 0.00 N ATOM 403 CA LEU A 27 4.685 2.754 -11.212 1.00 0.00 C ATOM 404 C LEU A 27 5.523 3.842 -10.582 1.00 0.00 C ATOM 405 O LEU A 27 5.098 4.995 -10.543 1.00 0.00 O ATOM 406 CB LEU A 27 5.584 1.891 -12.088 1.00 0.00 C ATOM 407 CG LEU A 27 5.079 0.465 -12.088 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.487 0.177 -13.449 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.242 -0.490 -11.816 1.00 0.00 C ATOM 0 H LEU A 27 3.980 3.947 -12.775 1.00 0.00 H new ATOM 0 HA LEU A 27 4.224 2.077 -10.493 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.600 2.281 -13.106 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.609 1.924 -11.718 1.00 0.00 H new ATOM 0 HG LEU A 27 4.325 0.328 -11.313 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.115 -0.847 -13.475 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.665 0.866 -13.642 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.254 0.304 -14.213 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.877 -1.517 -11.816 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.998 -0.373 -12.593 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.681 -0.261 -10.845 1.00 0.00 H new ATOM 421 N THR A 28 6.711 3.500 -10.139 1.00 0.00 N ATOM 422 CA THR A 28 7.615 4.472 -9.556 1.00 0.00 C ATOM 423 C THR A 28 8.861 3.745 -9.090 1.00 0.00 C ATOM 424 O THR A 28 8.815 2.540 -8.821 1.00 0.00 O ATOM 425 CB THR A 28 6.962 5.193 -8.360 1.00 0.00 C ATOM 426 OG1 THR A 28 5.998 6.138 -8.817 1.00 0.00 O ATOM 427 CG2 THR A 28 8.023 5.933 -7.539 1.00 0.00 C ATOM 0 H THR A 28 7.078 2.549 -10.171 1.00 0.00 H new ATOM 0 HA THR A 28 7.863 5.223 -10.306 1.00 0.00 H new ATOM 0 HB THR A 28 6.475 4.441 -7.739 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.701 5.892 -9.718 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.546 6.437 -6.698 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.757 5.219 -7.165 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.521 6.670 -8.169 1.00 0.00 H new ATOM 435 N ILE A 29 9.959 4.469 -8.986 1.00 0.00 N ATOM 436 CA ILE A 29 11.202 3.877 -8.535 1.00 0.00 C ATOM 437 C ILE A 29 11.364 4.125 -7.044 1.00 0.00 C ATOM 438 O ILE A 29 11.214 5.256 -6.578 1.00 0.00 O ATOM 439 CB ILE A 29 12.390 4.464 -9.309 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.901 5.145 -10.597 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.355 3.341 -9.683 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.230 4.117 -11.519 1.00 0.00 C ATOM 0 H ILE A 29 10.015 5.463 -9.207 1.00 0.00 H new ATOM 0 HA ILE A 29 11.176 2.803 -8.721 1.00 0.00 H new ATOM 0 HB ILE A 29 12.891 5.199 -8.679 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.196 5.939 -10.352 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.741 5.612 -11.111 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.200 3.755 -10.233 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.716 2.854 -8.777 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.839 2.611 -10.307 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.888 4.612 -12.428 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.947 3.338 -11.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.378 3.670 -11.007 1.00 0.00 H new ATOM 454 N GLN A 30 11.646 3.071 -6.295 1.00 0.00 N ATOM 455 CA GLN A 30 11.799 3.200 -4.852 1.00 0.00 C ATOM 456 C GLN A 30 13.266 3.373 -4.495 1.00 0.00 C ATOM 457 O GLN A 30 14.141 2.774 -5.124 1.00 0.00 O ATOM 458 CB GLN A 30 11.251 1.952 -4.148 1.00 0.00 C ATOM 459 CG GLN A 30 9.888 2.260 -3.533 1.00 0.00 C ATOM 460 CD GLN A 30 10.028 3.310 -2.435 1.00 0.00 C ATOM 461 OE1 GLN A 30 11.087 3.431 -1.821 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.019 4.079 -2.149 1.00 0.00 N ATOM 0 H GLN A 30 11.773 2.125 -6.656 1.00 0.00 H new ATOM 0 HA GLN A 30 11.240 4.076 -4.522 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.162 1.132 -4.860 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.945 1.627 -3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.206 2.619 -4.304 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.453 1.349 -3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.141 3.979 -2.658 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.106 4.783 -1.416 1.00 0.00 H new ATOM 471 N GLN A 31 13.537 4.192 -3.485 1.00 0.00 N ATOM 472 CA GLN A 31 14.912 4.415 -3.070 1.00 0.00 C ATOM 473 C GLN A 31 15.445 3.157 -2.406 1.00 0.00 C ATOM 474 O GLN A 31 15.134 2.876 -1.244 1.00 0.00 O ATOM 475 CB GLN A 31 14.997 5.590 -2.093 1.00 0.00 C ATOM 476 CG GLN A 31 16.463 5.963 -1.867 1.00 0.00 C ATOM 477 CD GLN A 31 16.858 7.089 -2.815 1.00 0.00 C ATOM 478 OE1 GLN A 31 17.830 6.959 -3.562 1.00 0.00 O ATOM 479 NE2 GLN A 31 16.149 8.183 -2.849 1.00 0.00 N ATOM 0 H GLN A 31 12.836 4.703 -2.949 1.00 0.00 H new ATOM 0 HA GLN A 31 15.512 4.653 -3.948 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.450 6.446 -2.489 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.529 5.323 -1.146 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.614 6.275 -0.834 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.099 5.094 -2.034 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.345 8.289 -2.230 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.398 8.933 -3.494 1.00 0.00 H new ATOM 488 N HIS A 32 16.243 2.406 -3.142 1.00 0.00 N ATOM 489 CA HIS A 32 16.813 1.174 -2.619 1.00 0.00 C ATOM 490 C HIS A 32 18.156 0.897 -3.274 1.00 0.00 C ATOM 491 O HIS A 32 18.686 1.731 -4.011 1.00 0.00 O ATOM 492 CB HIS A 32 15.868 0.001 -2.905 1.00 0.00 C ATOM 493 CG HIS A 32 14.804 -0.079 -1.847 1.00 0.00 C ATOM 494 ND1 HIS A 32 13.533 -0.545 -2.131 1.00 0.00 N ATOM 495 CD2 HIS A 32 14.795 0.244 -0.510 1.00 0.00 C ATOM 496 CE1 HIS A 32 12.815 -0.487 -0.995 1.00 0.00 C ATOM 497 NE2 HIS A 32 13.536 -0.012 0.024 1.00 0.00 N ATOM 0 H HIS A 32 16.512 2.625 -4.101 1.00 0.00 H new ATOM 0 HA HIS A 32 16.950 1.285 -1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.408 0.126 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.432 -0.931 -2.935 1.00 0.00 H new ATOM 0 HD1 HIS A 32 13.200 -0.873 -3.038 1.00 0.00 H new ATOM 0 HD2 HIS A 32 15.637 0.636 0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.781 -0.788 -0.916 1.00 0.00 H new ATOM 505 N ASN A 33 18.693 -0.290 -3.018 1.00 0.00 N ATOM 506 CA ASN A 33 19.966 -0.676 -3.601 1.00 0.00 C ATOM 507 C ASN A 33 19.839 -0.721 -5.118 1.00 0.00 C ATOM 508 O ASN A 33 20.829 -0.590 -5.837 1.00 0.00 O ATOM 509 CB ASN A 33 20.394 -2.045 -3.068 1.00 0.00 C ATOM 510 CG ASN A 33 21.905 -2.206 -3.194 1.00 0.00 C ATOM 511 OD1 ASN A 33 22.552 -2.703 -2.270 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.513 -1.808 -4.277 1.00 0.00 N ATOM 0 H ASN A 33 18.269 -0.995 -2.415 1.00 0.00 H new ATOM 0 HA ASN A 33 20.724 0.058 -3.327 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.095 -2.148 -2.025 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.888 -2.835 -3.624 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.525 -1.908 -4.360 1.00 0.00 H new ATOM 0 HD22 ASN A 33 21.977 -1.397 -5.041 1.00 0.00 H new ATOM 519 N GLN A 34 18.609 -0.889 -5.591 1.00 0.00 N ATOM 520 CA GLN A 34 18.336 -0.932 -7.025 1.00 0.00 C ATOM 521 C GLN A 34 17.031 -0.208 -7.325 1.00 0.00 C ATOM 522 O GLN A 34 16.253 0.085 -6.420 1.00 0.00 O ATOM 523 CB GLN A 34 18.248 -2.380 -7.528 1.00 0.00 C ATOM 524 CG GLN A 34 17.857 -3.324 -6.381 1.00 0.00 C ATOM 525 CD GLN A 34 19.102 -3.893 -5.705 1.00 0.00 C ATOM 526 OE1 GLN A 34 19.007 -4.841 -4.928 1.00 0.00 O ATOM 527 NE2 GLN A 34 20.272 -3.370 -5.946 1.00 0.00 N ATOM 0 H GLN A 34 17.783 -0.998 -5.002 1.00 0.00 H new ATOM 0 HA GLN A 34 19.158 -0.437 -7.542 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.513 -2.449 -8.330 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.207 -2.685 -7.947 1.00 0.00 H new ATOM 0 HG2 GLN A 34 17.253 -2.786 -5.650 1.00 0.00 H new ATOM 0 HG3 GLN A 34 17.242 -4.137 -6.766 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.356 -2.583 -6.590 1.00 0.00 H new ATOM 0 HE22 GLN A 34 21.103 -3.748 -5.491 1.00 0.00 H new ATOM 536 N SER A 35 16.800 0.073 -8.597 1.00 0.00 N ATOM 537 CA SER A 35 15.588 0.764 -9.012 1.00 0.00 C ATOM 538 C SER A 35 14.348 -0.080 -8.765 1.00 0.00 C ATOM 539 O SER A 35 13.702 -0.537 -9.710 1.00 0.00 O ATOM 540 CB SER A 35 15.697 1.122 -10.489 1.00 0.00 C ATOM 541 OG SER A 35 17.069 1.316 -10.817 1.00 0.00 O ATOM 0 H SER A 35 17.434 -0.166 -9.360 1.00 0.00 H new ATOM 0 HA SER A 35 15.487 1.671 -8.416 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.272 0.327 -11.102 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.127 2.027 -10.700 1.00 0.00 H new ATOM 0 HG SER A 35 17.449 0.474 -11.144 1.00 0.00 H new ATOM 547 N ASP A 36 13.996 -0.262 -7.493 1.00 0.00 N ATOM 548 CA ASP A 36 12.796 -1.018 -7.167 1.00 0.00 C ATOM 549 C ASP A 36 11.633 -0.301 -7.793 1.00 0.00 C ATOM 550 O ASP A 36 11.410 0.886 -7.544 1.00 0.00 O ATOM 551 CB ASP A 36 12.578 -1.131 -5.661 1.00 0.00 C ATOM 552 CG ASP A 36 13.388 -2.284 -5.090 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.279 -3.379 -5.609 1.00 0.00 O ATOM 554 OD2 ASP A 36 14.098 -2.065 -4.129 1.00 0.00 O ATOM 0 H ASP A 36 14.514 0.096 -6.690 1.00 0.00 H new ATOM 0 HA ASP A 36 12.897 -2.034 -7.549 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.868 -0.199 -5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.519 -1.284 -5.451 1.00 0.00 H new ATOM 559 N VAL A 37 10.919 -1.009 -8.626 1.00 0.00 N ATOM 560 CA VAL A 37 9.803 -0.433 -9.322 1.00 0.00 C ATOM 561 C VAL A 37 8.509 -0.834 -8.651 1.00 0.00 C ATOM 562 O VAL A 37 8.144 -2.014 -8.610 1.00 0.00 O ATOM 563 CB VAL A 37 9.817 -0.880 -10.782 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.610 0.340 -11.683 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.168 -1.526 -11.106 1.00 0.00 C ATOM 0 H VAL A 37 11.093 -1.991 -8.839 1.00 0.00 H new ATOM 0 HA VAL A 37 9.882 0.654 -9.291 1.00 0.00 H new ATOM 0 HB VAL A 37 9.019 -1.603 -10.951 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.619 0.027 -12.727 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.651 0.805 -11.452 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.412 1.058 -11.513 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.178 -1.845 -12.148 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.966 -0.803 -10.940 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.322 -2.391 -10.460 1.00 0.00 H new ATOM 575 N TRP A 38 7.832 0.159 -8.114 1.00 0.00 N ATOM 576 CA TRP A 38 6.584 -0.077 -7.428 1.00 0.00 C ATOM 577 C TRP A 38 5.413 0.271 -8.327 1.00 0.00 C ATOM 578 O TRP A 38 5.538 1.084 -9.240 1.00 0.00 O ATOM 579 CB TRP A 38 6.533 0.760 -6.154 1.00 0.00 C ATOM 580 CG TRP A 38 7.365 0.112 -5.102 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.667 -0.238 -5.203 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.940 -0.266 -3.787 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.060 -0.812 -4.004 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.020 -0.849 -3.096 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.716 -0.150 -3.144 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.878 -1.306 -1.787 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.558 -0.601 -1.846 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.636 -1.181 -1.153 1.00 0.00 C ATOM 0 H TRP A 38 8.126 1.135 -8.140 1.00 0.00 H new ATOM 0 HA TRP A 38 6.518 -1.133 -7.167 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.899 1.767 -6.353 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.503 0.857 -5.810 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.294 -0.095 -6.070 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.999 -1.163 -3.816 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.880 0.296 -3.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.715 -1.751 -1.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.598 -0.507 -1.360 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.506 -1.528 -0.138 1.00 0.00 H new ATOM 599 N LEU A 39 4.284 -0.347 -8.042 1.00 0.00 N ATOM 600 CA LEU A 39 3.055 -0.126 -8.791 1.00 0.00 C ATOM 601 C LEU A 39 2.120 0.692 -7.914 1.00 0.00 C ATOM 602 O LEU A 39 1.748 0.257 -6.824 1.00 0.00 O ATOM 603 CB LEU A 39 2.430 -1.493 -9.094 1.00 0.00 C ATOM 604 CG LEU A 39 1.584 -1.554 -10.369 1.00 0.00 C ATOM 605 CD1 LEU A 39 0.153 -1.850 -9.973 1.00 0.00 C ATOM 606 CD2 LEU A 39 1.619 -0.261 -11.167 1.00 0.00 C ATOM 0 H LEU A 39 4.189 -1.020 -7.282 1.00 0.00 H new ATOM 0 HA LEU A 39 3.242 0.403 -9.726 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.229 -2.231 -9.171 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.807 -1.785 -8.249 1.00 0.00 H new ATOM 0 HG LEU A 39 1.999 -2.334 -11.008 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.469 -1.898 -10.867 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.111 -2.805 -9.449 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.214 -1.060 -9.318 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.001 -0.367 -12.058 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.236 0.555 -10.554 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.646 -0.043 -11.461 1.00 0.00 H new ATOM 618 N ALA A 40 1.750 1.867 -8.377 1.00 0.00 N ATOM 619 CA ALA A 40 0.861 2.723 -7.607 1.00 0.00 C ATOM 620 C ALA A 40 -0.565 2.372 -7.964 1.00 0.00 C ATOM 621 O ALA A 40 -1.472 2.423 -7.132 1.00 0.00 O ATOM 622 CB ALA A 40 1.150 4.191 -7.913 1.00 0.00 C ATOM 0 H ALA A 40 2.045 2.252 -9.274 1.00 0.00 H new ATOM 0 HA ALA A 40 1.019 2.568 -6.540 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.479 4.823 -7.331 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.183 4.421 -7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.995 4.379 -8.975 1.00 0.00 H new ATOM 628 N ASP A 41 -0.738 1.969 -9.211 1.00 0.00 N ATOM 629 CA ASP A 41 -2.037 1.549 -9.701 1.00 0.00 C ATOM 630 C ASP A 41 -2.209 0.080 -9.390 1.00 0.00 C ATOM 631 O ASP A 41 -2.342 -0.717 -10.294 1.00 0.00 O ATOM 632 CB ASP A 41 -2.124 1.737 -11.222 1.00 0.00 C ATOM 633 CG ASP A 41 -3.577 1.922 -11.645 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.448 1.358 -11.002 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.808 2.620 -12.610 1.00 0.00 O ATOM 0 H ASP A 41 0.009 1.924 -9.904 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.812 2.148 -9.223 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.536 2.604 -11.523 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.697 0.871 -11.728 1.00 0.00 H new ATOM 640 N GLU A 42 -2.146 -0.288 -8.120 1.00 0.00 N ATOM 641 CA GLU A 42 -2.253 -1.694 -7.733 1.00 0.00 C ATOM 642 C GLU A 42 -3.264 -2.451 -8.576 1.00 0.00 C ATOM 643 O GLU A 42 -3.109 -3.650 -8.800 1.00 0.00 O ATOM 644 CB GLU A 42 -2.573 -1.791 -6.253 1.00 0.00 C ATOM 645 CG GLU A 42 -1.326 -1.340 -5.488 1.00 0.00 C ATOM 646 CD GLU A 42 -1.662 -0.212 -4.521 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.323 0.721 -4.932 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.245 -0.288 -3.383 1.00 0.00 O ATOM 0 H GLU A 42 -2.022 0.359 -7.341 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.291 -2.172 -7.919 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.427 -1.161 -6.002 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.841 -2.813 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.906 -2.183 -4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.563 -1.007 -6.192 1.00 0.00 H new ATOM 655 N SER A 43 -4.255 -1.752 -9.087 1.00 0.00 N ATOM 656 CA SER A 43 -5.227 -2.381 -9.961 1.00 0.00 C ATOM 657 C SER A 43 -4.480 -2.982 -11.143 1.00 0.00 C ATOM 658 O SER A 43 -4.886 -3.977 -11.745 1.00 0.00 O ATOM 659 CB SER A 43 -6.178 -1.314 -10.476 1.00 0.00 C ATOM 660 OG SER A 43 -5.991 -0.116 -9.728 1.00 0.00 O ATOM 0 H SER A 43 -4.410 -0.758 -8.916 1.00 0.00 H new ATOM 0 HA SER A 43 -5.783 -3.152 -9.427 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.995 -1.128 -11.534 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.209 -1.655 -10.386 1.00 0.00 H new ATOM 0 HG SER A 43 -5.574 0.564 -10.298 1.00 0.00 H new ATOM 666 N GLN A 44 -3.381 -2.321 -11.449 1.00 0.00 N ATOM 667 CA GLN A 44 -2.499 -2.673 -12.536 1.00 0.00 C ATOM 668 C GLN A 44 -1.438 -3.663 -12.083 1.00 0.00 C ATOM 669 O GLN A 44 -0.703 -4.202 -12.896 1.00 0.00 O ATOM 670 CB GLN A 44 -1.815 -1.405 -13.024 1.00 0.00 C ATOM 671 CG GLN A 44 -2.812 -0.495 -13.749 1.00 0.00 C ATOM 672 CD GLN A 44 -3.574 -1.257 -14.833 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.008 -2.103 -15.523 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.831 -1.000 -15.034 1.00 0.00 N ATOM 0 H GLN A 44 -3.071 -1.500 -10.930 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.083 -3.137 -13.331 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.378 -0.873 -12.179 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.996 -1.663 -13.696 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.518 -0.079 -13.030 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.281 0.345 -14.197 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.306 -0.299 -14.465 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.344 -1.499 -15.761 1.00 0.00 H new ATOM 683 N ALA A 45 -1.337 -3.872 -10.783 1.00 0.00 N ATOM 684 CA ALA A 45 -0.342 -4.787 -10.237 1.00 0.00 C ATOM 685 C ALA A 45 -0.191 -5.981 -11.136 1.00 0.00 C ATOM 686 O ALA A 45 0.846 -6.193 -11.760 1.00 0.00 O ATOM 687 CB ALA A 45 -0.806 -5.274 -8.877 1.00 0.00 C ATOM 0 H ALA A 45 -1.929 -3.423 -10.084 1.00 0.00 H new ATOM 0 HA ALA A 45 0.610 -4.263 -10.155 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.066 -5.959 -8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.926 -4.423 -8.207 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.760 -5.791 -8.982 1.00 0.00 H new ATOM 693 N GLU A 46 -1.255 -6.735 -11.194 1.00 0.00 N ATOM 694 CA GLU A 46 -1.316 -7.918 -12.019 1.00 0.00 C ATOM 695 C GLU A 46 -0.830 -7.595 -13.420 1.00 0.00 C ATOM 696 O GLU A 46 -0.118 -8.371 -14.052 1.00 0.00 O ATOM 697 CB GLU A 46 -2.765 -8.354 -12.074 1.00 0.00 C ATOM 698 CG GLU A 46 -3.586 -7.236 -12.732 1.00 0.00 C ATOM 699 CD GLU A 46 -5.050 -7.628 -12.773 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.644 -7.731 -11.716 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.555 -7.825 -13.858 1.00 0.00 O ATOM 0 H GLU A 46 -2.109 -6.548 -10.669 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.686 -8.707 -11.608 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.861 -9.279 -12.643 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.138 -8.557 -11.070 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.465 -6.307 -12.175 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.221 -7.051 -13.742 1.00 0.00 H new ATOM 708 N ARG A 47 -1.230 -6.422 -13.876 1.00 0.00 N ATOM 709 CA ARG A 47 -0.863 -5.931 -15.186 1.00 0.00 C ATOM 710 C ARG A 47 0.619 -5.697 -15.223 1.00 0.00 C ATOM 711 O ARG A 47 1.360 -6.361 -15.931 1.00 0.00 O ATOM 712 CB ARG A 47 -1.586 -4.607 -15.442 1.00 0.00 C ATOM 713 CG ARG A 47 -1.590 -4.284 -16.927 1.00 0.00 C ATOM 714 CD ARG A 47 -0.748 -3.033 -17.116 1.00 0.00 C ATOM 715 NE ARG A 47 -0.904 -2.476 -18.451 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.000 -1.807 -18.794 1.00 0.00 C ATOM 717 NH1 ARG A 47 -2.983 -1.700 -17.943 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.089 -1.243 -19.968 1.00 0.00 N ATOM 0 H ARG A 47 -1.821 -5.783 -13.344 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.142 -6.659 -15.948 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.610 -4.667 -15.074 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.096 -3.805 -14.890 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.181 -5.114 -17.503 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.607 -4.121 -17.283 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.034 -2.287 -16.375 1.00 0.00 H new ATOM 0 HD3 ARG A 47 0.301 -3.271 -16.941 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.159 -2.601 -19.136 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.908 -2.128 -17.020 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.827 -1.188 -18.200 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.315 -1.314 -20.628 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.933 -0.731 -20.225 1.00 0.00 H new ATOM 732 N VAL A 48 1.016 -4.755 -14.419 1.00 0.00 N ATOM 733 CA VAL A 48 2.390 -4.371 -14.275 1.00 0.00 C ATOM 734 C VAL A 48 3.254 -5.577 -13.989 1.00 0.00 C ATOM 735 O VAL A 48 4.206 -5.875 -14.716 1.00 0.00 O ATOM 736 CB VAL A 48 2.420 -3.386 -13.131 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.833 -2.884 -12.929 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.485 -2.251 -13.513 1.00 0.00 C ATOM 0 H VAL A 48 0.378 -4.219 -13.831 1.00 0.00 H new ATOM 0 HA VAL A 48 2.785 -3.925 -15.188 1.00 0.00 H new ATOM 0 HB VAL A 48 2.100 -3.842 -12.194 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.852 -2.173 -12.103 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.488 -3.724 -12.700 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.178 -2.392 -13.839 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.470 -1.508 -12.716 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.834 -1.787 -14.435 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.479 -2.643 -13.662 1.00 0.00 H new ATOM 748 N ARG A 49 2.907 -6.274 -12.930 1.00 0.00 N ATOM 749 CA ARG A 49 3.643 -7.462 -12.553 1.00 0.00 C ATOM 750 C ARG A 49 3.735 -8.397 -13.757 1.00 0.00 C ATOM 751 O ARG A 49 4.760 -9.053 -13.976 1.00 0.00 O ATOM 752 CB ARG A 49 2.953 -8.177 -11.383 1.00 0.00 C ATOM 753 CG ARG A 49 3.703 -9.470 -11.059 1.00 0.00 C ATOM 754 CD ARG A 49 3.789 -9.636 -9.543 1.00 0.00 C ATOM 755 NE ARG A 49 4.662 -10.752 -9.206 1.00 0.00 N ATOM 756 CZ ARG A 49 5.058 -10.963 -7.952 1.00 0.00 C ATOM 757 NH1 ARG A 49 4.671 -10.161 -6.998 1.00 0.00 N ATOM 758 NH2 ARG A 49 5.831 -11.971 -7.677 1.00 0.00 N ATOM 0 H ARG A 49 2.125 -6.042 -12.318 1.00 0.00 H new ATOM 0 HA ARG A 49 4.645 -7.175 -12.233 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.932 -7.528 -10.508 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.917 -8.400 -11.639 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.189 -10.323 -11.501 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.703 -9.442 -11.491 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.168 -8.719 -9.091 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.794 -9.807 -9.132 1.00 0.00 H new ATOM 0 HE ARG A 49 4.976 -11.383 -9.943 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.064 -9.370 -7.212 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.976 -10.325 -6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.134 -12.599 -8.421 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.135 -12.134 -6.717 1.00 0.00 H new ATOM 772 N ALA A 50 2.662 -8.432 -14.541 1.00 0.00 N ATOM 773 CA ALA A 50 2.625 -9.260 -15.738 1.00 0.00 C ATOM 774 C ALA A 50 3.429 -8.584 -16.837 1.00 0.00 C ATOM 775 O ALA A 50 4.280 -9.205 -17.476 1.00 0.00 O ATOM 776 CB ALA A 50 1.180 -9.442 -16.204 1.00 0.00 C ATOM 0 H ALA A 50 1.810 -7.898 -14.369 1.00 0.00 H new ATOM 0 HA ALA A 50 3.052 -10.237 -15.513 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.162 -10.063 -17.100 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.602 -9.925 -15.416 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.745 -8.468 -16.428 1.00 0.00 H new ATOM 782 N GLU A 51 3.153 -7.296 -17.031 1.00 0.00 N ATOM 783 CA GLU A 51 3.844 -6.492 -18.026 1.00 0.00 C ATOM 784 C GLU A 51 5.290 -6.881 -18.090 1.00 0.00 C ATOM 785 O GLU A 51 5.741 -7.414 -19.075 1.00 0.00 O ATOM 786 CB GLU A 51 3.747 -5.012 -17.652 1.00 0.00 C ATOM 787 CG GLU A 51 2.332 -4.504 -17.934 1.00 0.00 C ATOM 788 CD GLU A 51 2.352 -3.492 -19.078 1.00 0.00 C ATOM 789 OE1 GLU A 51 3.250 -3.566 -19.897 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.470 -2.657 -19.121 1.00 0.00 O ATOM 0 H GLU A 51 2.446 -6.785 -16.503 1.00 0.00 H new ATOM 0 HA GLU A 51 3.377 -6.662 -18.996 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.990 -4.876 -16.598 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.473 -4.434 -18.224 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.682 -5.341 -18.190 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.918 -4.042 -17.038 1.00 0.00 H new ATOM 797 N LEU A 52 6.006 -6.590 -17.035 1.00 0.00 N ATOM 798 CA LEU A 52 7.428 -6.876 -16.972 1.00 0.00 C ATOM 799 C LEU A 52 7.841 -8.114 -17.735 1.00 0.00 C ATOM 800 O LEU A 52 8.480 -7.996 -18.772 1.00 0.00 O ATOM 801 CB LEU A 52 7.859 -6.966 -15.533 1.00 0.00 C ATOM 802 CG LEU A 52 7.545 -5.622 -14.881 1.00 0.00 C ATOM 803 CD1 LEU A 52 8.196 -5.559 -13.527 1.00 0.00 C ATOM 804 CD2 LEU A 52 8.094 -4.483 -15.742 1.00 0.00 C ATOM 0 H LEU A 52 5.628 -6.150 -16.196 1.00 0.00 H new ATOM 0 HA LEU A 52 7.937 -6.049 -17.467 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.332 -7.773 -15.024 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.924 -7.187 -15.464 1.00 0.00 H new ATOM 0 HG LEU A 52 6.464 -5.520 -14.784 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.973 -4.600 -13.060 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.813 -6.365 -12.901 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.275 -5.667 -13.637 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.866 -3.527 -15.270 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.174 -4.590 -15.841 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.634 -4.519 -16.729 1.00 0.00 H new ATOM 816 N ALA A 53 7.503 -9.294 -17.245 1.00 0.00 N ATOM 817 CA ALA A 53 7.899 -10.504 -17.959 1.00 0.00 C ATOM 818 C ALA A 53 7.615 -10.332 -19.439 1.00 0.00 C ATOM 819 O ALA A 53 8.234 -10.980 -20.274 1.00 0.00 O ATOM 820 CB ALA A 53 7.154 -11.718 -17.439 1.00 0.00 C ATOM 0 H ALA A 53 6.974 -9.444 -16.386 1.00 0.00 H new ATOM 0 HA ALA A 53 8.965 -10.663 -17.798 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.471 -12.603 -17.991 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.373 -11.853 -16.380 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.082 -11.572 -17.572 1.00 0.00 H new ATOM 826 N ARG A 54 6.715 -9.409 -19.746 1.00 0.00 N ATOM 827 CA ARG A 54 6.389 -9.089 -21.130 1.00 0.00 C ATOM 828 C ARG A 54 7.230 -7.888 -21.525 1.00 0.00 C ATOM 829 O ARG A 54 8.012 -7.939 -22.445 1.00 0.00 O ATOM 830 CB ARG A 54 4.899 -8.762 -21.300 1.00 0.00 C ATOM 831 CG ARG A 54 4.046 -9.762 -20.517 1.00 0.00 C ATOM 832 CD ARG A 54 2.706 -9.116 -20.151 1.00 0.00 C ATOM 833 NE ARG A 54 1.672 -9.513 -21.102 1.00 0.00 N ATOM 834 CZ ARG A 54 0.984 -10.643 -20.956 1.00 0.00 C ATOM 835 NH1 ARG A 54 1.307 -11.494 -20.021 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.013 -10.911 -21.780 1.00 0.00 N ATOM 0 H ARG A 54 6.196 -8.867 -19.055 1.00 0.00 H new ATOM 0 HA ARG A 54 6.601 -9.949 -21.765 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.699 -7.749 -20.949 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.631 -8.792 -22.356 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.878 -10.659 -21.114 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.570 -10.074 -19.614 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.415 -9.413 -19.143 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.808 -8.031 -20.147 1.00 0.00 H new ATOM 0 HE ARG A 54 1.472 -8.909 -21.899 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.090 -11.295 -19.398 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.777 -12.359 -19.913 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.215 -10.258 -22.529 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.520 -11.774 -21.676 1.00 0.00 H new ATOM 850 N PHE A 55 7.074 -6.817 -20.776 1.00 0.00 N ATOM 851 CA PHE A 55 7.821 -5.595 -20.992 1.00 0.00 C ATOM 852 C PHE A 55 9.306 -5.903 -21.145 1.00 0.00 C ATOM 853 O PHE A 55 10.054 -5.170 -21.791 1.00 0.00 O ATOM 854 CB PHE A 55 7.554 -4.691 -19.796 1.00 0.00 C ATOM 855 CG PHE A 55 8.754 -3.868 -19.425 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.095 -2.760 -20.180 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.493 -4.203 -18.299 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.193 -1.977 -19.805 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.585 -3.438 -17.920 1.00 0.00 C ATOM 860 CZ PHE A 55 10.941 -2.316 -18.672 1.00 0.00 C ATOM 0 H PHE A 55 6.421 -6.769 -19.994 1.00 0.00 H new ATOM 0 HA PHE A 55 7.509 -5.097 -21.910 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.718 -4.029 -20.023 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.256 -5.300 -18.943 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.517 -2.500 -21.054 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.215 -5.067 -17.713 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.463 -1.111 -20.391 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.159 -3.709 -17.046 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.789 -1.714 -18.381 1.00 0.00 H new ATOM 870 N LEU A 56 9.716 -6.995 -20.536 1.00 0.00 N ATOM 871 CA LEU A 56 11.101 -7.418 -20.589 1.00 0.00 C ATOM 872 C LEU A 56 11.437 -8.022 -21.944 1.00 0.00 C ATOM 873 O LEU A 56 12.329 -7.543 -22.647 1.00 0.00 O ATOM 874 CB LEU A 56 11.358 -8.469 -19.509 1.00 0.00 C ATOM 875 CG LEU A 56 11.640 -7.822 -18.157 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.083 -6.411 -18.132 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.955 -8.652 -17.077 1.00 0.00 C ATOM 0 H LEU A 56 9.107 -7.609 -19.996 1.00 0.00 H new ATOM 0 HA LEU A 56 11.728 -6.541 -20.426 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.492 -9.126 -19.426 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.204 -9.092 -19.799 1.00 0.00 H new ATOM 0 HG LEU A 56 12.715 -7.781 -17.983 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.288 -5.956 -17.163 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.554 -5.820 -18.918 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.006 -6.442 -18.297 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.144 -8.206 -16.101 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.881 -8.676 -17.263 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.349 -9.668 -17.094 1.00 0.00 H new ATOM 889 N GLU A 57 10.736 -9.092 -22.290 1.00 0.00 N ATOM 890 CA GLU A 57 10.988 -9.779 -23.551 1.00 0.00 C ATOM 891 C GLU A 57 10.006 -9.349 -24.630 1.00 0.00 C ATOM 892 O GLU A 57 10.106 -9.795 -25.775 1.00 0.00 O ATOM 893 CB GLU A 57 10.870 -11.304 -23.371 1.00 0.00 C ATOM 894 CG GLU A 57 10.419 -11.682 -21.944 1.00 0.00 C ATOM 895 CD GLU A 57 10.940 -13.070 -21.605 1.00 0.00 C ATOM 896 OE1 GLU A 57 10.414 -14.026 -22.145 1.00 0.00 O ATOM 897 OE2 GLU A 57 11.858 -13.160 -20.813 1.00 0.00 O ATOM 0 H GLU A 57 9.994 -9.501 -21.722 1.00 0.00 H new ATOM 0 HA GLU A 57 11.999 -9.512 -23.859 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.157 -11.701 -24.094 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.832 -11.770 -23.583 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.796 -10.954 -21.226 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.331 -11.662 -21.877 1.00 0.00 H new ATOM 904 N ASN A 58 9.039 -8.526 -24.269 1.00 0.00 N ATOM 905 CA ASN A 58 8.024 -8.109 -25.235 1.00 0.00 C ATOM 906 C ASN A 58 7.413 -6.746 -24.926 1.00 0.00 C ATOM 907 O ASN A 58 6.189 -6.597 -24.936 1.00 0.00 O ATOM 908 CB ASN A 58 6.902 -9.144 -25.241 1.00 0.00 C ATOM 909 CG ASN A 58 6.584 -9.580 -26.667 1.00 0.00 C ATOM 910 OD1 ASN A 58 5.701 -9.013 -27.309 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.255 -10.556 -27.210 1.00 0.00 N ATOM 0 H ASN A 58 8.930 -8.136 -23.333 1.00 0.00 H new ATOM 0 HA ASN A 58 8.521 -8.031 -26.202 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.195 -10.010 -24.647 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.010 -8.725 -24.775 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.048 -10.848 -28.165 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.988 -11.028 -26.680 1.00 0.00 H new ATOM 918 N PRO A 59 8.210 -5.745 -24.687 1.00 0.00 N ATOM 919 CA PRO A 59 7.684 -4.384 -24.433 1.00 0.00 C ATOM 920 C PRO A 59 7.025 -3.843 -25.691 1.00 0.00 C ATOM 921 O PRO A 59 6.681 -4.609 -26.596 1.00 0.00 O ATOM 922 CB PRO A 59 8.920 -3.558 -24.061 1.00 0.00 C ATOM 923 CG PRO A 59 10.093 -4.329 -24.570 1.00 0.00 C ATOM 924 CD PRO A 59 9.672 -5.796 -24.632 1.00 0.00 C ATOM 0 HA PRO A 59 6.928 -4.359 -23.648 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.878 -2.567 -24.512 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.984 -3.415 -22.982 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.391 -3.972 -25.556 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.953 -4.202 -23.912 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.087 -6.293 -25.509 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.019 -6.348 -23.758 1.00 0.00 H new ATOM 932 N ALA A 60 6.861 -2.531 -25.765 1.00 0.00 N ATOM 933 CA ALA A 60 6.254 -1.932 -26.943 1.00 0.00 C ATOM 934 C ALA A 60 4.761 -2.262 -26.993 1.00 0.00 C ATOM 935 O ALA A 60 3.921 -1.360 -27.056 1.00 0.00 O ATOM 936 CB ALA A 60 6.957 -2.473 -28.193 1.00 0.00 C ATOM 0 H ALA A 60 7.134 -1.871 -25.037 1.00 0.00 H new ATOM 0 HA ALA A 60 6.364 -0.848 -26.901 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.509 -2.030 -29.083 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.016 -2.218 -28.154 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.846 -3.557 -28.232 1.00 0.00 H new ATOM 942 N ASP A 61 4.439 -3.552 -26.944 1.00 0.00 N ATOM 943 CA ASP A 61 3.044 -3.985 -26.966 1.00 0.00 C ATOM 944 C ASP A 61 2.562 -4.236 -25.547 1.00 0.00 C ATOM 945 O ASP A 61 3.315 -4.061 -24.590 1.00 0.00 O ATOM 946 CB ASP A 61 2.879 -5.264 -27.792 1.00 0.00 C ATOM 947 CG ASP A 61 1.467 -5.338 -28.359 1.00 0.00 C ATOM 948 OD1 ASP A 61 0.553 -5.627 -27.605 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.314 -5.099 -29.539 1.00 0.00 O ATOM 0 H ASP A 61 5.119 -4.311 -26.889 1.00 0.00 H new ATOM 0 HA ASP A 61 2.449 -3.195 -27.425 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.607 -5.280 -28.603 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.076 -6.137 -27.170 1.00 0.00 H new ATOM 954 N LEU A 62 1.316 -4.654 -25.417 1.00 0.00 N ATOM 955 CA LEU A 62 0.739 -4.933 -24.111 1.00 0.00 C ATOM 956 C LEU A 62 -0.561 -5.710 -24.286 1.00 0.00 C ATOM 957 O LEU A 62 -1.569 -5.150 -24.734 1.00 0.00 O ATOM 958 CB LEU A 62 0.471 -3.616 -23.375 1.00 0.00 C ATOM 959 CG LEU A 62 0.323 -3.846 -21.859 1.00 0.00 C ATOM 960 CD1 LEU A 62 -1.157 -3.919 -21.489 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.003 -5.147 -21.412 1.00 0.00 C ATOM 0 H LEU A 62 0.682 -4.809 -26.201 1.00 0.00 H new ATOM 0 HA LEU A 62 1.436 -5.531 -23.523 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.288 -2.919 -23.562 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.436 -3.156 -23.766 1.00 0.00 H new ATOM 0 HG LEU A 62 0.805 -3.009 -21.354 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.256 -4.082 -20.416 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.647 -2.984 -21.761 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.626 -4.744 -22.026 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.876 -5.273 -20.337 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.551 -5.991 -21.932 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.066 -5.102 -21.649 1.00 0.00 H new ATOM 973 N ASP A 63 -0.530 -6.995 -23.959 1.00 0.00 N ATOM 974 CA ASP A 63 -1.705 -7.846 -24.105 1.00 0.00 C ATOM 975 C ASP A 63 -2.324 -8.163 -22.748 1.00 0.00 C ATOM 976 O ASP A 63 -1.632 -8.704 -21.910 1.00 0.00 O ATOM 977 CB ASP A 63 -1.334 -9.160 -24.811 1.00 0.00 C ATOM 978 CG ASP A 63 0.121 -9.539 -24.543 1.00 0.00 C ATOM 979 OD1 ASP A 63 0.636 -9.180 -23.501 1.00 0.00 O ATOM 980 OD2 ASP A 63 0.700 -10.199 -25.383 1.00 0.00 O ATOM 0 H ASP A 63 0.294 -7.471 -23.592 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.433 -7.302 -24.707 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.990 -9.959 -24.466 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.494 -9.057 -25.884 1.00 0.00 H new TER 985 ASP A 63