USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 22 THR OG1 : rot 180:sc= 0.367 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.872 K(o=1.2,f=-4.7!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -169:sc= 1.24 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 148:sc= 0.732 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.015 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc=-0.00111 (180deg=-0.00111) USER MOD Single : A 1 MET N :NH3+ 178:sc= 1.3 (180deg=1.26) USER MOD Single : A 2 GLN : amide:sc= -0.0792 X(o=-0.079,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= 0.75 (180deg=-0.668!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 0.344 (180deg=-0.17) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= 1.24 (180deg=0.856) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.01 X(o=-0.01,f=-0.29) USER MOD Single : A 41 GLN : amide:sc= 0.826 K(o=0.83,f=-4.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -83:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.107 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -140:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.938 -7.317 -4.803 1.00 9.67 N ATOM 2 CA MET A 1 11.766 -7.859 -3.429 1.00 10.38 C ATOM 3 C MET A 1 10.347 -8.261 -3.096 1.00 9.62 C ATOM 4 O MET A 1 9.439 -7.925 -3.866 1.00 9.62 O ATOM 5 CB MET A 1 12.290 -6.786 -2.408 1.00 13.77 C ATOM 6 CG MET A 1 11.467 -5.554 -2.213 1.00 16.29 C ATOM 7 SD MET A 1 12.218 -4.297 -1.219 1.00 17.17 S ATOM 8 CE MET A 1 10.949 -3.101 -1.633 1.00 16.11 C ATOM 0 H1 MET A 1 12.929 -7.033 -4.943 1.00 9.67 H new ATOM 0 H2 MET A 1 11.685 -8.048 -5.499 1.00 9.67 H new ATOM 0 H3 MET A 1 11.320 -6.490 -4.930 1.00 9.67 H new ATOM 0 HA MET A 1 12.343 -8.781 -3.365 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.402 -7.272 -1.439 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.286 -6.477 -2.727 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.236 -5.132 -3.191 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.519 -5.838 -1.756 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.160 -2.158 -1.129 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.937 -2.942 -2.711 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.977 -3.475 -1.311 1.00 16.11 H new ATOM 20 N GLN A 2 10.080 -8.837 -1.931 1.00 9.27 N ATOM 21 CA GLN A 2 8.691 -9.001 -1.474 1.00 9.07 C ATOM 22 C GLN A 2 8.342 -7.965 -0.345 1.00 8.72 C ATOM 23 O GLN A 2 9.183 -7.480 0.430 1.00 8.22 O ATOM 24 CB GLN A 2 8.463 -10.452 -0.881 1.00 14.46 C ATOM 25 CG GLN A 2 8.492 -11.604 -1.959 1.00 17.01 C ATOM 26 CD GLN A 2 8.051 -12.907 -1.285 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.156 -13.606 -1.825 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.717 -13.286 -0.172 1.00 19.49 N ATOM 0 H GLN A 2 10.787 -9.195 -1.289 1.00 9.27 H new ATOM 0 HA GLN A 2 8.050 -8.840 -2.341 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.230 -10.651 -0.133 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.502 -10.475 -0.367 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.829 -11.363 -2.790 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.495 -11.711 -2.373 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.435 -12.679 0.224 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.502 -14.179 0.272 1.00 19.49 H new ATOM 37 N ILE A 3 6.997 -7.648 -0.174 1.00 5.87 N ATOM 38 CA ILE A 3 6.415 -6.946 1.010 1.00 5.07 C ATOM 39 C ILE A 3 5.138 -7.563 1.299 1.00 4.01 C ATOM 40 O ILE A 3 4.583 -8.305 0.490 1.00 4.61 O ATOM 41 CB ILE A 3 6.255 -5.400 0.799 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.347 -5.126 -0.386 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.773 -4.919 0.623 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.003 -3.709 -0.492 1.00 10.83 C ATOM 0 H ILE A 3 6.294 -7.884 -0.874 1.00 5.87 H new ATOM 0 HA ILE A 3 7.102 -7.050 1.850 1.00 5.07 H new ATOM 0 HB ILE A 3 5.770 -4.858 1.611 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.839 -5.450 -1.303 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.435 -5.715 -0.289 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.797 -3.841 0.466 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.340 -5.168 1.520 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.216 -5.421 -0.237 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.352 -3.556 -1.353 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.487 -3.391 0.414 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.913 -3.122 -0.616 1.00 10.83 H new ATOM 56 N PHE A 4 4.564 -7.243 2.481 1.00 4.55 N ATOM 57 CA PHE A 4 3.289 -7.712 2.993 1.00 4.68 C ATOM 58 C PHE A 4 2.330 -6.588 3.327 1.00 5.30 C ATOM 59 O PHE A 4 2.712 -5.502 3.781 1.00 5.58 O ATOM 60 CB PHE A 4 3.542 -8.546 4.269 1.00 4.83 C ATOM 61 CG PHE A 4 4.526 -9.622 4.070 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.209 -10.695 3.187 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.726 -9.722 4.713 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.034 -11.836 3.146 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.692 -10.728 4.527 1.00 10.61 C ATOM 66 CZ PHE A 4 6.356 -11.824 3.709 1.00 8.90 C ATOM 0 H PHE A 4 5.023 -6.607 3.134 1.00 4.55 H new ATOM 0 HA PHE A 4 2.825 -8.308 2.207 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.890 -7.886 5.064 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.600 -8.980 4.604 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.338 -10.633 2.551 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.957 -8.953 5.436 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.665 -12.739 2.682 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.662 -10.662 4.997 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.060 -12.619 3.514 1.00 8.90 H new ATOM 76 N VAL A 5 1.007 -6.770 3.097 1.00 4.44 N ATOM 77 CA VAL A 5 0.003 -5.710 3.305 1.00 3.87 C ATOM 78 C VAL A 5 -1.008 -6.176 4.314 1.00 4.93 C ATOM 79 O VAL A 5 -1.739 -7.137 4.086 1.00 6.84 O ATOM 80 CB VAL A 5 -0.632 -5.216 2.041 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.897 -4.323 2.241 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.434 -4.590 1.093 1.00 9.13 C ATOM 0 H VAL A 5 0.613 -7.650 2.765 1.00 4.44 H new ATOM 0 HA VAL A 5 0.523 -4.836 3.696 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.039 -6.097 1.544 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.283 -4.016 1.269 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.662 -4.889 2.773 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.631 -3.440 2.821 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.051 -4.239 0.182 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.918 -3.751 1.593 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.182 -5.342 0.839 1.00 9.13 H new ATOM 92 N LYS A 6 -1.064 -5.673 5.541 1.00 6.04 N ATOM 93 CA LYS A 6 -2.030 -6.166 6.547 1.00 6.12 C ATOM 94 C LYS A 6 -3.412 -5.411 6.523 1.00 6.57 C ATOM 95 O LYS A 6 -3.469 -4.211 6.287 1.00 5.76 O ATOM 96 CB LYS A 6 -1.380 -6.108 7.939 1.00 7.45 C ATOM 97 CG LYS A 6 -0.484 -7.322 8.221 1.00 11.12 C ATOM 98 CD LYS A 6 -1.259 -8.594 8.494 1.00 14.54 C ATOM 99 CE LYS A 6 -0.547 -9.621 9.496 1.00 18.84 C ATOM 100 NZ LYS A 6 0.601 -10.193 8.815 1.00 20.55 N ATOM 0 H LYS A 6 -0.457 -4.924 5.875 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.271 -7.198 6.292 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.788 -5.197 8.022 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.160 -6.052 8.698 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.175 -7.483 7.368 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.152 -7.103 9.078 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.233 -8.327 8.904 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.440 -9.101 7.546 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.234 -9.109 10.406 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.242 -10.406 9.794 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.969 -10.993 9.368 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.315 -10.526 7.872 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.342 -9.470 8.717 1.00 20.55 H new ATOM 114 N THR A 7 -4.509 -6.123 6.756 1.00 7.41 N ATOM 115 CA THR A 7 -5.819 -5.532 6.825 1.00 7.48 C ATOM 116 C THR A 7 -6.406 -5.513 8.244 1.00 8.75 C ATOM 117 O THR A 7 -5.955 -6.150 9.212 1.00 8.58 O ATOM 118 CB THR A 7 -6.926 -6.157 5.867 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.295 -7.521 6.174 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.468 -6.136 4.344 1.00 9.17 C ATOM 0 H THR A 7 -4.503 -7.133 6.902 1.00 7.41 H new ATOM 0 HA THR A 7 -5.606 -4.522 6.475 1.00 7.48 H new ATOM 0 HB THR A 7 -7.792 -5.518 6.038 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.979 -7.825 5.541 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.251 -6.571 3.723 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.287 -5.107 4.033 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.552 -6.715 4.232 1.00 9.17 H new ATOM 128 N LEU A 8 -7.436 -4.696 8.467 1.00 9.84 N ATOM 129 CA LEU A 8 -8.078 -4.559 9.750 1.00 14.15 C ATOM 130 C LEU A 8 -8.811 -5.777 10.251 1.00 17.37 C ATOM 131 O LEU A 8 -9.072 -6.014 11.454 1.00 17.01 O ATOM 132 CB LEU A 8 -9.185 -3.446 9.661 1.00 16.63 C ATOM 133 CG LEU A 8 -9.756 -3.004 11.056 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.635 -2.590 11.952 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.780 -1.911 10.880 1.00 18.59 C ATOM 0 H LEU A 8 -7.845 -4.107 7.742 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.254 -4.343 10.430 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.770 -2.574 9.156 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.005 -3.811 9.043 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.264 -3.845 11.529 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.036 -2.284 12.918 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.952 -3.428 12.091 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.098 -1.755 11.501 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.167 -1.615 11.855 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.315 -1.051 10.398 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.599 -2.276 10.260 1.00 18.59 H new ATOM 147 N THR A 9 -9.135 -6.699 9.330 1.00 18.33 N ATOM 148 CA THR A 9 -9.785 -7.973 9.657 1.00 19.24 C ATOM 149 C THR A 9 -8.719 -9.085 9.614 1.00 19.48 C ATOM 150 O THR A 9 -8.984 -10.235 9.904 1.00 23.14 O ATOM 151 CB THR A 9 -10.956 -8.395 8.763 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.595 -8.387 7.405 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.007 -7.294 8.903 1.00 19.70 C ATOM 0 H THR A 9 -8.951 -6.579 8.334 1.00 18.33 H new ATOM 0 HA THR A 9 -10.223 -7.821 10.643 1.00 19.24 H new ATOM 0 HB THR A 9 -11.288 -9.392 9.053 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.362 -8.662 6.861 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.872 -7.537 8.286 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.315 -7.215 9.946 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.584 -6.344 8.577 1.00 19.70 H new ATOM 161 N GLY A 10 -7.455 -8.647 9.452 1.00 19.43 N ATOM 162 CA GLY A 10 -6.312 -9.545 9.765 1.00 18.74 C ATOM 163 C GLY A 10 -5.855 -10.363 8.537 1.00 17.62 C ATOM 164 O GLY A 10 -5.170 -11.387 8.645 1.00 19.74 O ATOM 0 H GLY A 10 -7.199 -7.717 9.120 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.476 -8.950 10.134 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.597 -10.226 10.567 1.00 18.74 H new ATOM 168 N LYS A 11 -6.367 -10.015 7.346 1.00 13.56 N ATOM 169 CA LYS A 11 -5.757 -10.499 6.111 1.00 11.91 C ATOM 170 C LYS A 11 -4.261 -10.073 5.922 1.00 10.18 C ATOM 171 O LYS A 11 -3.859 -8.981 6.249 1.00 9.10 O ATOM 172 CB LYS A 11 -6.490 -10.063 4.848 1.00 13.43 C ATOM 173 CG LYS A 11 -6.357 -11.131 3.687 1.00 16.69 C ATOM 174 CD LYS A 11 -7.266 -10.747 2.492 1.00 17.92 C ATOM 175 CE LYS A 11 -7.394 -11.888 1.524 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.405 -11.634 0.513 1.00 21.93 N ATOM 0 H LYS A 11 -7.182 -9.415 7.219 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.825 -11.580 6.237 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.544 -9.905 5.077 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.091 -9.107 4.509 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.320 -11.192 3.358 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.632 -12.118 4.059 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.253 -10.463 2.858 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.853 -9.877 1.981 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.433 -12.062 1.040 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.646 -12.798 2.068 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.963 -12.498 0.355 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.033 -10.870 0.835 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.944 -11.352 -0.376 1.00 21.93 H new ATOM 190 N THR A 12 -3.354 -10.946 5.401 1.00 9.63 N ATOM 191 CA THR A 12 -2.036 -10.563 4.955 1.00 9.85 C ATOM 192 C THR A 12 -2.045 -10.760 3.432 1.00 11.66 C ATOM 193 O THR A 12 -2.326 -11.836 2.923 1.00 12.33 O ATOM 194 CB THR A 12 -0.856 -11.441 5.449 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.900 -11.312 6.838 1.00 10.91 O ATOM 196 CG2 THR A 12 0.531 -10.990 5.103 1.00 9.63 C ATOM 0 H THR A 12 -3.546 -11.942 5.289 1.00 9.63 H new ATOM 0 HA THR A 12 -1.870 -9.556 5.337 1.00 9.85 H new ATOM 0 HB THR A 12 -0.992 -12.422 4.993 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.591 -12.144 7.254 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.255 -11.695 5.510 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.639 -10.944 4.019 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.709 -10.002 5.527 1.00 9.63 H new ATOM 204 N ILE A 13 -1.765 -9.653 2.720 1.00 10.42 N ATOM 205 CA ILE A 13 -1.517 -9.766 1.324 1.00 11.84 C ATOM 206 C ILE A 13 0.042 -9.793 1.026 1.00 10.55 C ATOM 207 O ILE A 13 0.740 -9.073 1.731 1.00 11.92 O ATOM 208 CB ILE A 13 -2.183 -8.603 0.559 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.607 -8.271 1.054 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.187 -8.854 -0.980 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.063 -6.900 0.551 1.00 16.46 C ATOM 0 H ILE A 13 -1.712 -8.708 3.100 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.950 -10.706 0.981 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.567 -7.729 0.772 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.302 -9.037 0.710 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.629 -8.287 2.144 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.664 -8.014 -1.484 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.161 -8.955 -1.335 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.738 -9.769 -1.198 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.069 -6.695 0.916 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.381 -6.133 0.917 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.064 -6.894 -0.539 1.00 16.46 H new ATOM 223 N THR A 14 0.495 -10.669 0.077 1.00 9.39 N ATOM 224 CA THR A 14 1.904 -10.791 -0.293 1.00 9.63 C ATOM 225 C THR A 14 2.158 -10.167 -1.696 1.00 11.20 C ATOM 226 O THR A 14 1.669 -10.729 -2.691 1.00 11.63 O ATOM 227 CB THR A 14 2.521 -12.174 -0.258 1.00 10.38 C ATOM 228 OG1 THR A 14 2.210 -12.842 0.914 1.00 16.30 O ATOM 229 CG2 THR A 14 4.043 -12.108 -0.400 1.00 11.66 C ATOM 0 H THR A 14 -0.120 -11.299 -0.439 1.00 9.39 H new ATOM 0 HA THR A 14 2.406 -10.244 0.505 1.00 9.63 H new ATOM 0 HB THR A 14 2.102 -12.721 -1.102 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.622 -13.731 0.903 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.455 -13.117 -0.371 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.300 -11.638 -1.349 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.460 -11.522 0.419 1.00 11.66 H new ATOM 237 N LEU A 15 3.004 -9.141 -1.777 1.00 8.29 N ATOM 238 CA LEU A 15 3.255 -8.402 -2.995 1.00 9.03 C ATOM 239 C LEU A 15 4.722 -8.481 -3.416 1.00 8.59 C ATOM 240 O LEU A 15 5.631 -8.688 -2.647 1.00 7.79 O ATOM 241 CB LEU A 15 2.680 -6.938 -2.971 1.00 11.08 C ATOM 242 CG LEU A 15 1.180 -6.830 -2.723 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.777 -5.377 -2.476 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.407 -7.359 -3.970 1.00 15.27 C ATOM 0 H LEU A 15 3.540 -8.801 -0.979 1.00 8.29 H new ATOM 0 HA LEU A 15 2.686 -8.899 -3.781 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.201 -6.374 -2.197 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.909 -6.460 -3.923 1.00 11.08 H new ATOM 0 HG LEU A 15 0.933 -7.424 -1.843 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.297 -5.322 -2.301 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.307 -4.996 -1.603 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.034 -4.775 -3.348 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.666 -7.282 -3.793 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.674 -6.764 -4.843 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.671 -8.402 -4.147 1.00 15.27 H new ATOM 256 N GLU A 16 4.951 -8.387 -4.723 1.00 11.04 N ATOM 257 CA GLU A 16 6.264 -8.506 -5.297 1.00 11.50 C ATOM 258 C GLU A 16 6.531 -7.166 -5.914 1.00 10.13 C ATOM 259 O GLU A 16 5.836 -6.650 -6.758 1.00 9.83 O ATOM 260 CB GLU A 16 6.268 -9.546 -6.441 1.00 17.22 C ATOM 261 CG GLU A 16 7.689 -9.788 -7.044 1.00 23.33 C ATOM 262 CD GLU A 16 7.772 -11.102 -7.773 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.282 -11.221 -8.886 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.318 -12.029 -7.094 1.00 28.90 O ATOM 0 H GLU A 16 4.215 -8.224 -5.410 1.00 11.04 H new ATOM 0 HA GLU A 16 6.994 -8.809 -4.547 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.873 -10.490 -6.067 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.597 -9.210 -7.231 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.936 -8.977 -7.729 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.431 -9.768 -6.245 1.00 23.33 H new ATOM 271 N VAL A 17 7.621 -6.516 -5.486 1.00 8.99 N ATOM 272 CA VAL A 17 7.764 -5.071 -5.573 1.00 8.85 C ATOM 273 C VAL A 17 9.203 -4.756 -5.884 1.00 8.04 C ATOM 274 O VAL A 17 10.115 -5.549 -5.564 1.00 8.99 O ATOM 275 CB VAL A 17 7.315 -4.219 -4.385 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.894 -4.411 -4.089 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.136 -4.654 -3.191 1.00 10.54 C ATOM 0 H VAL A 17 8.426 -6.985 -5.070 1.00 8.99 H new ATOM 0 HA VAL A 17 7.062 -4.788 -6.357 1.00 8.85 H new ATOM 0 HB VAL A 17 7.460 -3.164 -4.617 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.612 -3.789 -3.239 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.300 -4.128 -4.958 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.711 -5.458 -3.849 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.847 -4.069 -2.318 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.960 -5.711 -2.994 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.194 -4.495 -3.400 1.00 10.54 H new ATOM 287 N GLU A 18 9.477 -3.551 -6.470 1.00 7.29 N ATOM 288 CA GLU A 18 10.816 -2.992 -6.615 1.00 7.08 C ATOM 289 C GLU A 18 10.871 -1.767 -5.784 1.00 6.45 C ATOM 290 O GLU A 18 9.806 -1.134 -5.722 1.00 5.28 O ATOM 291 CB GLU A 18 11.065 -2.782 -8.134 1.00 10.28 C ATOM 292 CG GLU A 18 10.930 -4.028 -8.988 1.00 12.65 C ATOM 293 CD GLU A 18 11.283 -3.721 -10.469 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.455 -3.433 -10.829 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.327 -3.779 -11.277 1.00 18.17 O ATOM 0 H GLU A 18 8.748 -2.949 -6.853 1.00 7.29 H new ATOM 0 HA GLU A 18 11.620 -3.637 -6.261 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.364 -2.032 -8.501 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.067 -2.375 -8.269 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.588 -4.809 -8.607 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.911 -4.410 -8.924 1.00 12.65 H new ATOM 302 N PRO A 19 11.979 -1.408 -5.082 1.00 7.24 N ATOM 303 CA PRO A 19 12.129 -0.232 -4.229 1.00 7.07 C ATOM 304 C PRO A 19 11.832 1.068 -4.910 1.00 6.65 C ATOM 305 O PRO A 19 11.457 2.013 -4.227 1.00 6.37 O ATOM 306 CB PRO A 19 13.597 -0.317 -3.797 1.00 7.61 C ATOM 307 CG PRO A 19 13.888 -1.736 -3.708 1.00 8.16 C ATOM 308 CD PRO A 19 13.065 -2.325 -4.880 1.00 7.49 C ATOM 0 HA PRO A 19 11.415 -0.240 -3.406 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.249 0.174 -4.520 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.754 0.178 -2.839 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.953 -1.939 -3.819 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.582 -2.153 -2.748 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.673 -2.418 -5.780 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.697 -3.323 -4.640 1.00 7.49 H new ATOM 316 N SER A 20 11.908 1.058 -6.264 1.00 6.80 N ATOM 317 CA SER A 20 11.557 2.202 -7.057 1.00 6.28 C ATOM 318 C SER A 20 10.066 2.192 -7.619 1.00 8.45 C ATOM 319 O SER A 20 9.711 3.081 -8.324 1.00 7.26 O ATOM 320 CB SER A 20 12.358 2.427 -8.378 1.00 8.57 C ATOM 321 OG SER A 20 13.750 2.437 -8.106 1.00 11.13 O ATOM 0 H SER A 20 12.215 0.251 -6.808 1.00 6.80 H new ATOM 0 HA SER A 20 11.764 2.966 -6.308 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.125 1.638 -9.093 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.062 3.371 -8.836 1.00 8.57 H new ATOM 0 HG SER A 20 14.245 2.577 -8.940 1.00 11.13 H new ATOM 327 N ASP A 21 9.308 1.204 -7.219 1.00 7.50 N ATOM 328 CA ASP A 21 7.873 1.240 -7.407 1.00 7.70 C ATOM 329 C ASP A 21 7.224 2.315 -6.547 1.00 7.08 C ATOM 330 O ASP A 21 7.668 2.579 -5.355 1.00 8.11 O ATOM 331 CB ASP A 21 7.128 -0.068 -7.105 1.00 11.00 C ATOM 332 CG ASP A 21 7.560 -1.155 -8.071 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.861 -0.881 -9.289 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.472 -2.310 -7.734 1.00 18.03 O ATOM 0 H ASP A 21 9.657 0.362 -6.760 1.00 7.50 H new ATOM 0 HA ASP A 21 7.778 1.444 -8.474 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.330 -0.381 -6.081 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.053 0.092 -7.184 1.00 11.00 H new ATOM 339 N THR A 22 6.150 2.995 -7.052 1.00 5.37 N ATOM 340 CA THR A 22 5.419 4.087 -6.454 1.00 6.01 C ATOM 341 C THR A 22 4.356 3.561 -5.518 1.00 8.01 C ATOM 342 O THR A 22 3.884 2.414 -5.705 1.00 8.11 O ATOM 343 CB THR A 22 4.918 5.203 -7.387 1.00 8.92 C ATOM 344 OG1 THR A 22 3.919 4.734 -8.271 1.00 10.22 O ATOM 345 CG2 THR A 22 6.055 5.700 -8.205 1.00 9.65 C ATOM 0 H THR A 22 5.765 2.750 -7.964 1.00 5.37 H new ATOM 0 HA THR A 22 6.169 4.631 -5.879 1.00 6.01 H new ATOM 0 HB THR A 22 4.498 5.993 -6.765 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.622 5.468 -8.848 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.707 6.491 -8.869 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.831 6.092 -7.548 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.461 4.881 -8.799 1.00 9.65 H new ATOM 353 N ILE A 23 3.886 4.395 -4.580 1.00 8.32 N ATOM 354 CA ILE A 23 2.774 4.053 -3.764 1.00 9.92 C ATOM 355 C ILE A 23 1.558 3.956 -4.638 1.00 10.01 C ATOM 356 O ILE A 23 0.681 3.145 -4.406 1.00 8.71 O ATOM 357 CB ILE A 23 2.563 5.183 -2.685 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.882 5.611 -1.931 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.480 4.759 -1.674 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.660 4.502 -1.243 1.00 12.30 C ATOM 0 H ILE A 23 4.282 5.315 -4.387 1.00 8.32 H new ATOM 0 HA ILE A 23 2.946 3.102 -3.261 1.00 9.92 H new ATOM 0 HB ILE A 23 2.236 6.065 -3.235 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.543 6.097 -2.649 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.620 6.359 -1.183 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.344 5.548 -0.934 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.540 4.587 -2.198 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.789 3.842 -1.173 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.543 4.922 -0.762 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.029 4.027 -0.492 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.967 3.761 -1.981 1.00 12.30 H new ATOM 372 N GLU A 24 1.408 4.761 -5.675 1.00 9.54 N ATOM 373 CA GLU A 24 0.436 4.550 -6.765 1.00 11.81 C ATOM 374 C GLU A 24 0.364 3.237 -7.494 1.00 11.14 C ATOM 375 O GLU A 24 -0.682 2.554 -7.629 1.00 10.62 O ATOM 376 CB GLU A 24 0.474 5.751 -7.709 1.00 19.24 C ATOM 377 CG GLU A 24 -0.444 5.721 -8.909 1.00 27.76 C ATOM 378 CD GLU A 24 -0.316 6.791 -9.945 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.685 6.763 -10.730 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.202 7.656 -10.092 1.00 36.51 O ATOM 0 H GLU A 24 1.967 5.605 -5.798 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.507 4.467 -6.225 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.240 6.643 -7.128 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.496 5.864 -8.070 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.303 4.762 -9.407 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.469 5.741 -8.540 1.00 27.76 H new ATOM 387 N ASN A 25 1.588 2.851 -7.893 1.00 9.43 N ATOM 388 CA ASN A 25 1.810 1.483 -8.405 1.00 10.96 C ATOM 389 C ASN A 25 1.355 0.375 -7.415 1.00 9.68 C ATOM 390 O ASN A 25 0.772 -0.599 -7.882 1.00 9.33 O ATOM 391 CB ASN A 25 3.274 1.152 -8.866 1.00 16.78 C ATOM 392 CG ASN A 25 3.959 2.165 -9.850 1.00 22.31 C ATOM 393 OD1 ASN A 25 5.106 2.461 -9.627 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.262 2.512 -10.940 1.00 24.70 N ATOM 0 H ASN A 25 2.417 3.444 -7.874 1.00 9.43 H new ATOM 0 HA ASN A 25 1.179 1.480 -9.294 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.898 1.069 -7.976 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.266 0.171 -9.342 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.701 3.075 -11.669 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.292 2.214 -11.041 1.00 24.70 H new ATOM 401 N VAL A 26 1.666 0.500 -6.099 1.00 6.52 N ATOM 402 CA VAL A 26 1.246 -0.450 -5.118 1.00 5.53 C ATOM 403 C VAL A 26 -0.217 -0.607 -5.056 1.00 4.42 C ATOM 404 O VAL A 26 -0.728 -1.741 -5.057 1.00 3.40 O ATOM 405 CB VAL A 26 1.879 -0.230 -3.781 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.351 -1.090 -2.644 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.387 -0.641 -4.031 1.00 8.12 C ATOM 0 H VAL A 26 2.215 1.272 -5.721 1.00 6.52 H new ATOM 0 HA VAL A 26 1.623 -1.414 -5.459 1.00 5.53 H new ATOM 0 HB VAL A 26 1.687 0.794 -3.461 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.883 -0.844 -1.725 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.286 -0.901 -2.509 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.505 -2.142 -2.882 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.955 -0.519 -3.109 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.432 -1.682 -4.350 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.814 -0.005 -4.807 1.00 8.12 H new ATOM 417 N LYS A 27 -1.015 0.491 -5.145 1.00 2.64 N ATOM 418 CA LYS A 27 -2.474 0.478 -5.264 1.00 4.14 C ATOM 419 C LYS A 27 -3.035 -0.324 -6.482 1.00 5.58 C ATOM 420 O LYS A 27 -4.055 -1.049 -6.419 1.00 4.11 O ATOM 421 CB LYS A 27 -3.005 1.972 -5.316 1.00 3.97 C ATOM 422 CG LYS A 27 -2.813 2.721 -4.027 1.00 7.45 C ATOM 423 CD LYS A 27 -3.508 4.065 -4.122 1.00 9.02 C ATOM 424 CE LYS A 27 -3.875 4.551 -2.725 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.316 5.995 -2.830 1.00 15.47 N ATOM 0 H LYS A 27 -0.633 1.437 -5.134 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.839 -0.049 -4.383 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.491 2.504 -6.116 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.065 1.964 -5.568 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.219 2.146 -3.195 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.750 2.861 -3.829 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.856 4.789 -4.610 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.405 3.979 -4.735 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.674 3.939 -2.307 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.020 4.462 -2.054 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.988 6.209 -2.066 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.487 6.618 -2.747 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.776 6.152 -3.750 1.00 15.47 H new ATOM 439 N ALA A 28 -2.259 -0.276 -7.628 1.00 6.61 N ATOM 440 CA ALA A 28 -2.614 -0.999 -8.851 1.00 7.74 C ATOM 441 C ALA A 28 -2.531 -2.547 -8.597 1.00 9.17 C ATOM 442 O ALA A 28 -3.377 -3.386 -8.918 1.00 11.45 O ATOM 443 CB ALA A 28 -1.747 -0.573 -10.099 1.00 7.68 C ATOM 0 H ALA A 28 -1.395 0.261 -7.700 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.640 -0.730 -9.101 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.060 -1.146 -10.972 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.887 0.490 -10.293 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.694 -0.769 -9.895 1.00 7.68 H new ATOM 449 N LYS A 29 -1.430 -2.910 -7.900 1.00 8.96 N ATOM 450 CA LYS A 29 -1.266 -4.309 -7.481 1.00 7.90 C ATOM 451 C LYS A 29 -2.323 -4.814 -6.539 1.00 6.92 C ATOM 452 O LYS A 29 -2.913 -5.847 -6.711 1.00 6.87 O ATOM 453 CB LYS A 29 0.088 -4.577 -6.806 1.00 10.28 C ATOM 454 CG LYS A 29 1.256 -4.198 -7.678 1.00 14.94 C ATOM 455 CD LYS A 29 2.575 -4.204 -6.831 1.00 19.69 C ATOM 456 CE LYS A 29 3.847 -3.953 -7.591 1.00 22.63 C ATOM 457 NZ LYS A 29 4.304 -5.086 -8.430 1.00 24.98 N ATOM 0 H LYS A 29 -0.675 -2.280 -7.628 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.347 -4.844 -8.427 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.141 -4.018 -5.872 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.159 -5.634 -6.550 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.343 -4.898 -8.509 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.094 -3.210 -8.109 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.486 -3.448 -6.051 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.658 -5.169 -6.331 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.706 -3.080 -8.229 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.635 -3.704 -6.880 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.072 -4.768 -9.055 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.650 -5.853 -7.819 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.511 -5.434 -9.006 1.00 24.98 H new ATOM 471 N ILE A 30 -2.773 -3.990 -5.546 1.00 4.57 N ATOM 472 CA ILE A 30 -3.832 -4.305 -4.562 1.00 5.58 C ATOM 473 C ILE A 30 -5.140 -4.485 -5.254 1.00 7.26 C ATOM 474 O ILE A 30 -5.877 -5.399 -4.871 1.00 9.46 O ATOM 475 CB ILE A 30 -3.901 -3.381 -3.358 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.653 -3.556 -2.464 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.141 -3.744 -2.459 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.510 -2.483 -1.392 1.00 2.00 C ATOM 0 H ILE A 30 -2.388 -3.055 -5.412 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.551 -5.254 -4.106 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.971 -2.363 -3.740 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.696 -4.533 -1.983 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.763 -3.549 -3.093 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.177 -3.073 -1.601 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.056 -3.637 -3.041 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.050 -4.773 -2.112 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.611 -2.673 -0.805 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.434 -1.504 -1.865 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.382 -2.504 -0.738 1.00 2.00 H new ATOM 490 N GLN A 31 -5.435 -3.628 -6.216 1.00 7.06 N ATOM 491 CA GLN A 31 -6.588 -3.861 -7.049 1.00 8.67 C ATOM 492 C GLN A 31 -6.551 -5.179 -7.836 1.00 10.90 C ATOM 493 O GLN A 31 -7.571 -5.844 -7.930 1.00 9.63 O ATOM 494 CB GLN A 31 -6.743 -2.736 -8.116 1.00 9.12 C ATOM 495 CG GLN A 31 -8.050 -2.915 -8.903 1.00 10.76 C ATOM 496 CD GLN A 31 -8.139 -1.863 -10.085 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.891 -0.917 -9.934 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.396 -1.975 -11.189 1.00 14.76 N ATOM 0 H GLN A 31 -4.903 -2.785 -6.432 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.416 -3.890 -6.341 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.736 -1.761 -7.628 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.894 -2.756 -8.800 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.103 -3.927 -9.305 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.903 -2.792 -8.235 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.770 -2.772 -11.304 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.455 -1.263 -11.917 1.00 14.76 H new ATOM 507 N ASP A 32 -5.400 -5.590 -8.464 1.00 10.93 N ATOM 508 CA ASP A 32 -5.302 -6.918 -9.043 1.00 14.01 C ATOM 509 C ASP A 32 -5.516 -8.023 -8.030 1.00 14.04 C ATOM 510 O ASP A 32 -6.267 -8.936 -8.304 1.00 13.39 O ATOM 511 CB ASP A 32 -4.023 -7.061 -9.889 1.00 18.01 C ATOM 512 CG ASP A 32 -4.113 -6.245 -11.132 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.094 -6.492 -11.909 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.206 -5.455 -11.410 1.00 25.17 O ATOM 0 H ASP A 32 -4.563 -5.016 -8.566 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.134 -7.041 -9.737 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.159 -6.746 -9.304 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.869 -8.109 -10.147 1.00 18.01 H new ATOM 519 N LYS A 33 -4.876 -7.989 -6.856 1.00 14.22 N ATOM 520 CA LYS A 33 -5.126 -8.955 -5.831 1.00 14.00 C ATOM 521 C LYS A 33 -6.523 -9.002 -5.286 1.00 12.37 C ATOM 522 O LYS A 33 -7.122 -10.091 -5.196 1.00 12.17 O ATOM 523 CB LYS A 33 -4.105 -8.600 -4.671 1.00 18.62 C ATOM 524 CG LYS A 33 -2.665 -9.078 -4.865 1.00 24.00 C ATOM 525 CD LYS A 33 -2.583 -10.634 -4.670 1.00 27.61 C ATOM 526 CE LYS A 33 -1.138 -11.104 -4.809 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.079 -12.570 -4.817 1.00 30.06 N ATOM 0 H LYS A 33 -4.178 -7.287 -6.610 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.997 -9.947 -6.264 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.092 -7.517 -4.546 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.484 -9.024 -3.741 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.316 -8.810 -5.862 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.009 -8.579 -4.152 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.969 -10.906 -3.688 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.209 -11.134 -5.409 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.707 -10.711 -5.730 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.540 -10.713 -3.985 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.090 -12.877 -4.912 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.472 -12.938 -3.927 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.633 -12.935 -5.617 1.00 30.06 H new ATOM 541 N GLU A 34 -7.078 -7.840 -4.938 1.00 10.11 N ATOM 542 CA GLU A 34 -8.293 -7.872 -4.118 1.00 10.07 C ATOM 543 C GLU A 34 -9.548 -7.274 -4.674 1.00 9.32 C ATOM 544 O GLU A 34 -10.588 -7.267 -4.040 1.00 11.61 O ATOM 545 CB GLU A 34 -7.952 -7.150 -2.808 1.00 14.77 C ATOM 546 CG GLU A 34 -7.095 -7.878 -1.806 1.00 18.75 C ATOM 547 CD GLU A 34 -7.709 -9.134 -1.366 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.865 -9.184 -0.881 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.024 -10.214 -1.462 1.00 25.19 O ATOM 0 H GLU A 34 -6.732 -6.915 -5.192 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.545 -8.929 -4.027 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.450 -6.216 -3.061 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.889 -6.886 -2.318 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.120 -8.086 -2.247 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.924 -7.236 -0.942 1.00 18.75 H new ATOM 556 N GLY A 35 -9.500 -6.696 -5.880 1.00 7.22 N ATOM 557 CA GLY A 35 -10.619 -6.123 -6.510 1.00 6.29 C ATOM 558 C GLY A 35 -11.019 -4.795 -5.985 1.00 6.93 C ATOM 559 O GLY A 35 -11.983 -4.217 -6.405 1.00 7.41 O ATOM 0 H GLY A 35 -8.644 -6.630 -6.431 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.409 -6.028 -7.575 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.463 -6.806 -6.411 1.00 6.29 H new ATOM 563 N ILE A 36 -10.219 -4.241 -5.060 1.00 5.86 N ATOM 564 CA ILE A 36 -10.596 -2.949 -4.411 1.00 6.07 C ATOM 565 C ILE A 36 -10.072 -1.804 -5.279 1.00 6.36 C ATOM 566 O ILE A 36 -8.856 -1.769 -5.505 1.00 6.18 O ATOM 567 CB ILE A 36 -9.942 -2.943 -3.055 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.312 -4.171 -2.194 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.363 -1.675 -2.333 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.474 -4.327 -0.917 1.00 9.49 C ATOM 0 H ILE A 36 -9.335 -4.640 -4.745 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.674 -2.832 -4.305 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.863 -2.984 -3.205 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.364 -4.102 -1.917 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.200 -5.071 -2.799 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.901 -1.648 -1.346 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.043 -0.806 -2.908 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.448 -1.660 -2.226 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.801 -5.214 -0.374 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.422 -4.431 -1.183 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.604 -3.447 -0.287 1.00 9.49 H new ATOM 582 N PRO A 37 -10.771 -0.780 -5.794 1.00 8.65 N ATOM 583 CA PRO A 37 -10.203 0.311 -6.561 1.00 9.18 C ATOM 584 C PRO A 37 -9.266 1.151 -5.708 1.00 9.85 C ATOM 585 O PRO A 37 -9.522 1.246 -4.518 1.00 8.51 O ATOM 586 CB PRO A 37 -11.414 1.147 -6.988 1.00 11.42 C ATOM 587 CG PRO A 37 -12.646 0.291 -6.793 1.00 9.27 C ATOM 588 CD PRO A 37 -12.237 -0.723 -5.678 1.00 8.33 C ATOM 0 HA PRO A 37 -9.614 -0.048 -7.405 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.481 2.057 -6.393 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.321 1.454 -8.030 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.504 0.891 -6.490 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.925 -0.221 -7.714 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.550 -0.383 -4.691 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.692 -1.701 -5.837 1.00 8.33 H new ATOM 596 N PRO A 38 -8.225 1.771 -6.253 1.00 8.71 N ATOM 597 CA PRO A 38 -7.379 2.861 -5.662 1.00 9.08 C ATOM 598 C PRO A 38 -8.041 3.873 -4.789 1.00 9.28 C ATOM 599 O PRO A 38 -7.624 4.249 -3.688 1.00 6.50 O ATOM 600 CB PRO A 38 -6.742 3.419 -6.920 1.00 10.31 C ATOM 601 CG PRO A 38 -6.404 2.194 -7.782 1.00 10.81 C ATOM 602 CD PRO A 38 -7.744 1.482 -7.605 1.00 12.00 C ATOM 0 HA PRO A 38 -6.686 2.483 -4.910 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.424 4.090 -7.441 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.846 3.994 -6.685 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.182 2.444 -8.819 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.557 1.621 -7.404 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.462 1.828 -8.349 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.628 0.408 -7.749 1.00 12.00 H new ATOM 610 N ASP A 39 -9.183 4.307 -5.257 1.00 11.20 N ATOM 611 CA ASP A 39 -10.023 5.256 -4.568 1.00 14.96 C ATOM 612 C ASP A 39 -10.595 4.736 -3.230 1.00 13.99 C ATOM 613 O ASP A 39 -10.843 5.485 -2.282 1.00 13.75 O ATOM 614 CB ASP A 39 -11.265 5.764 -5.384 1.00 24.16 C ATOM 615 CG ASP A 39 -10.858 6.919 -6.257 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.115 6.686 -7.223 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.209 8.081 -5.917 1.00 35.55 O ATOM 0 H ASP A 39 -9.566 4.002 -6.152 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.319 6.072 -4.408 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.666 4.956 -5.996 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -12.059 6.072 -4.703 1.00 24.16 H new ATOM 622 N GLN A 40 -10.784 3.428 -3.080 1.00 11.60 N ATOM 623 CA GLN A 40 -11.285 2.758 -1.838 1.00 10.76 C ATOM 624 C GLN A 40 -10.115 2.222 -0.979 1.00 8.01 C ATOM 625 O GLN A 40 -10.315 1.705 0.137 1.00 8.96 O ATOM 626 CB GLN A 40 -12.156 1.505 -2.245 1.00 11.14 C ATOM 627 CG GLN A 40 -13.478 1.760 -3.084 1.00 14.85 C ATOM 628 CD GLN A 40 -14.349 2.651 -2.241 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.601 2.364 -1.067 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.855 3.769 -2.832 1.00 18.16 N ATOM 0 H GLN A 40 -10.593 2.766 -3.832 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.858 3.493 -1.273 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.522 0.829 -2.818 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.436 0.981 -1.331 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.247 2.233 -4.039 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.984 0.821 -3.307 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.628 3.979 -3.804 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.461 4.396 -2.302 1.00 18.16 H new ATOM 639 N GLN A 41 -8.859 2.526 -1.396 1.00 6.52 N ATOM 640 CA GLN A 41 -7.638 2.184 -0.620 1.00 3.87 C ATOM 641 C GLN A 41 -7.009 3.368 0.054 1.00 4.79 C ATOM 642 O GLN A 41 -6.657 4.324 -0.618 1.00 6.34 O ATOM 643 CB GLN A 41 -6.583 1.647 -1.624 1.00 4.20 C ATOM 644 CG GLN A 41 -7.059 0.401 -2.375 1.00 3.20 C ATOM 645 CD GLN A 41 -5.978 -0.151 -3.336 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.842 -0.121 -2.963 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.352 -0.653 -4.537 1.00 7.13 N ATOM 0 H GLN A 41 -8.665 3.011 -2.272 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.933 1.467 0.146 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.342 2.429 -2.344 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.664 1.413 -1.087 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.333 -0.372 -1.657 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.958 0.642 -2.942 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.336 -0.654 -4.805 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.650 -1.030 -5.173 1.00 7.13 H new ATOM 656 N ARG A 42 -6.617 3.215 1.370 1.00 5.73 N ATOM 657 CA ARG A 42 -5.827 4.188 2.085 1.00 6.97 C ATOM 658 C ARG A 42 -4.698 3.444 2.720 1.00 7.15 C ATOM 659 O ARG A 42 -4.916 2.437 3.384 1.00 7.33 O ATOM 660 CB ARG A 42 -6.689 4.955 3.095 1.00 13.23 C ATOM 661 CG ARG A 42 -5.700 5.718 4.065 1.00 21.27 C ATOM 662 CD ARG A 42 -6.421 6.749 4.866 1.00 26.14 C ATOM 663 NE ARG A 42 -6.755 8.026 4.074 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.894 8.715 4.218 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.965 8.213 4.817 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.945 9.952 3.789 1.00 36.39 N ATOM 0 H ARG A 42 -6.861 2.398 1.930 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.426 4.951 1.418 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.347 5.658 2.584 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.327 4.271 3.655 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.219 5.004 4.734 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.909 6.192 3.484 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.346 6.317 5.249 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.812 7.017 5.730 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.069 8.367 3.401 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.942 7.264 5.191 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.811 8.775 4.904 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.125 10.375 3.354 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.804 10.492 3.890 1.00 36.39 H new ATOM 680 N LEU A 43 -3.406 3.819 2.469 1.00 4.65 N ATOM 681 CA LEU A 43 -2.270 3.039 2.760 1.00 3.51 C ATOM 682 C LEU A 43 -1.409 3.616 3.826 1.00 5.56 C ATOM 683 O LEU A 43 -1.138 4.796 3.888 1.00 4.19 O ATOM 684 CB LEU A 43 -1.348 2.775 1.518 1.00 3.74 C ATOM 685 CG LEU A 43 -2.050 1.964 0.441 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.102 2.019 -0.821 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.397 0.519 0.823 1.00 6.41 C ATOM 0 H LEU A 43 -3.172 4.715 2.042 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.707 2.100 3.101 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.024 3.728 1.099 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.450 2.247 1.840 1.00 3.74 H new ATOM 0 HG LEU A 43 -3.031 2.402 0.255 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.550 1.452 -1.637 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.967 3.056 -1.130 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.134 1.587 -0.568 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.894 0.031 -0.015 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.483 -0.022 1.068 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.061 0.521 1.688 1.00 6.41 H new ATOM 699 N ILE A 44 -1.015 2.735 4.769 1.00 4.58 N ATOM 700 CA ILE A 44 -0.355 3.128 5.985 1.00 5.55 C ATOM 701 C ILE A 44 0.901 2.332 6.150 1.00 5.46 C ATOM 702 O ILE A 44 0.924 1.183 5.800 1.00 6.04 O ATOM 703 CB ILE A 44 -1.233 2.795 7.177 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.584 3.570 7.145 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.585 3.052 8.563 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.362 5.048 7.566 1.00 13.90 C ATOM 0 H ILE A 44 -1.157 1.728 4.687 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.148 4.197 5.932 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.390 1.722 7.071 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.012 3.530 6.143 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.300 3.096 7.817 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.290 2.784 9.350 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.316 2.446 8.661 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.325 4.107 8.653 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.313 5.580 7.540 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.955 5.081 8.577 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.662 5.521 6.877 1.00 13.90 H new ATOM 718 N PHE A 45 1.930 2.885 6.797 1.00 6.75 N ATOM 719 CA PHE A 45 3.135 2.191 7.100 1.00 4.70 C ATOM 720 C PHE A 45 3.500 2.713 8.462 1.00 6.34 C ATOM 721 O PHE A 45 3.648 3.920 8.705 1.00 5.45 O ATOM 722 CB PHE A 45 4.294 2.566 6.079 1.00 5.51 C ATOM 723 CG PHE A 45 5.601 1.821 6.350 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.688 0.464 6.512 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.791 2.620 6.393 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.917 -0.140 6.661 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.988 2.027 6.441 1.00 6.64 C ATOM 728 CZ PHE A 45 8.108 0.625 6.656 1.00 6.84 C ATOM 0 H PHE A 45 1.925 3.852 7.122 1.00 6.75 H new ATOM 0 HA PHE A 45 3.009 1.110 7.049 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.961 2.345 5.065 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.479 3.639 6.127 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.789 -0.135 6.523 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.720 3.698 6.387 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.973 -1.212 6.783 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.880 2.622 6.314 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.072 0.162 6.810 1.00 6.84 H new ATOM 738 N ALA A 46 3.472 1.795 9.462 1.00 6.53 N ATOM 739 CA ALA A 46 3.789 2.076 10.864 1.00 7.15 C ATOM 740 C ALA A 46 3.153 3.344 11.505 1.00 9.00 C ATOM 741 O ALA A 46 3.854 4.039 12.262 1.00 11.15 O ATOM 742 CB ALA A 46 5.332 2.003 11.089 1.00 8.99 C ATOM 0 H ALA A 46 3.221 0.820 9.300 1.00 6.53 H new ATOM 0 HA ALA A 46 3.288 1.282 11.417 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.558 2.213 12.134 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.690 1.006 10.834 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.827 2.739 10.456 1.00 8.99 H new ATOM 748 N GLY A 47 1.844 3.479 11.290 1.00 9.35 N ATOM 749 CA GLY A 47 0.999 4.534 11.830 1.00 11.68 C ATOM 750 C GLY A 47 1.034 5.838 11.066 1.00 11.14 C ATOM 751 O GLY A 47 0.393 6.768 11.533 1.00 13.93 O ATOM 0 H GLY A 47 1.324 2.823 10.707 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.030 4.175 11.859 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.298 4.726 12.860 1.00 11.68 H new ATOM 755 N LYS A 48 1.751 5.924 9.924 1.00 10.47 N ATOM 756 CA LYS A 48 1.898 7.081 8.992 1.00 8.82 C ATOM 757 C LYS A 48 1.306 6.676 7.602 1.00 7.68 C ATOM 758 O LYS A 48 1.517 5.541 7.138 1.00 6.47 O ATOM 759 CB LYS A 48 3.378 7.349 8.836 1.00 9.74 C ATOM 760 CG LYS A 48 3.735 8.479 7.823 1.00 14.14 C ATOM 761 CD LYS A 48 3.712 9.882 8.453 1.00 16.32 C ATOM 762 CE LYS A 48 4.067 11.061 7.452 1.00 20.04 C ATOM 763 NZ LYS A 48 3.711 12.329 8.067 1.00 23.92 N ATOM 0 H LYS A 48 2.290 5.122 9.596 1.00 10.47 H new ATOM 0 HA LYS A 48 1.381 7.963 9.370 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.790 7.611 9.811 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.868 6.428 8.519 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.725 8.289 7.410 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.031 8.449 6.991 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.721 10.063 8.870 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.416 9.904 9.284 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.130 11.044 7.213 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.527 10.933 6.514 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 3.941 13.107 7.416 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 2.692 12.340 8.274 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.245 12.448 8.951 1.00 23.92 H new ATOM 777 N GLN A 49 0.497 7.567 6.934 1.00 8.89 N ATOM 778 CA GLN A 49 0.080 7.402 5.556 1.00 7.18 C ATOM 779 C GLN A 49 1.223 7.540 4.459 1.00 8.23 C ATOM 780 O GLN A 49 2.174 8.264 4.568 1.00 9.70 O ATOM 781 CB GLN A 49 -0.990 8.367 5.205 1.00 11.67 C ATOM 782 CG GLN A 49 -2.290 8.256 6.014 1.00 15.82 C ATOM 783 CD GLN A 49 -3.204 9.447 5.793 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.420 9.922 4.657 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.768 9.959 6.888 1.00 20.67 N ATOM 0 H GLN A 49 0.131 8.414 7.368 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.266 6.369 5.526 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.596 9.376 5.326 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.231 8.243 4.149 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.813 7.341 5.735 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.051 8.175 7.074 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.572 9.549 7.801 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.395 10.760 6.812 1.00 20.67 H new ATOM 794 N LEU A 50 1.056 6.870 3.267 1.00 6.51 N ATOM 795 CA LEU A 50 2.089 6.845 2.285 1.00 7.41 C ATOM 796 C LEU A 50 1.549 7.597 1.079 1.00 8.27 C ATOM 797 O LEU A 50 0.468 7.361 0.583 1.00 8.34 O ATOM 798 CB LEU A 50 2.277 5.347 1.859 1.00 7.13 C ATOM 799 CG LEU A 50 2.911 4.427 2.928 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.183 3.053 2.394 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.280 4.991 3.422 1.00 9.11 C ATOM 0 H LEU A 50 0.211 6.361 3.009 1.00 6.51 H new ATOM 0 HA LEU A 50 3.022 7.275 2.650 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.304 4.940 1.585 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.898 5.317 0.964 1.00 7.13 H new ATOM 0 HG LEU A 50 2.188 4.383 3.743 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.628 2.440 3.177 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.248 2.599 2.065 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.871 3.120 1.551 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.700 4.321 4.173 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.967 5.068 2.579 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.130 5.978 3.859 1.00 9.11 H new ATOM 813 N GLU A 51 2.304 8.570 0.582 1.00 9.43 N ATOM 814 CA GLU A 51 1.815 9.455 -0.436 1.00 11.90 C ATOM 815 C GLU A 51 2.036 8.848 -1.843 1.00 11.49 C ATOM 816 O GLU A 51 3.141 8.521 -2.279 1.00 9.88 O ATOM 817 CB GLU A 51 2.472 10.884 -0.439 1.00 16.56 C ATOM 818 CG GLU A 51 1.911 11.827 -1.456 1.00 26.06 C ATOM 819 CD GLU A 51 2.617 13.123 -1.325 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.289 13.941 -0.402 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.624 13.353 -2.112 1.00 32.13 O ATOM 0 H GLU A 51 3.262 8.756 0.878 1.00 9.43 H new ATOM 0 HA GLU A 51 0.757 9.573 -0.200 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.354 11.326 0.550 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.542 10.777 -0.614 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.040 11.424 -2.460 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.840 11.960 -1.301 1.00 26.06 H new ATOM 828 N ASP A 52 0.960 8.786 -2.662 1.00 12.71 N ATOM 829 CA ASP A 52 0.845 8.258 -4.001 1.00 16.56 C ATOM 830 C ASP A 52 1.989 8.417 -4.958 1.00 15.83 C ATOM 831 O ASP A 52 2.311 7.522 -5.717 1.00 17.21 O ATOM 832 CB ASP A 52 -0.561 8.764 -4.590 1.00 21.05 C ATOM 833 CG ASP A 52 -1.768 8.136 -3.930 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.647 7.534 -2.852 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.880 8.339 -4.505 1.00 28.37 O ATOM 0 H ASP A 52 0.062 9.151 -2.344 1.00 12.71 H new ATOM 0 HA ASP A 52 0.891 7.174 -3.894 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.621 9.847 -4.478 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.593 8.552 -5.659 1.00 21.05 H new ATOM 840 N GLY A 53 2.548 9.657 -5.141 1.00 15.00 N ATOM 841 CA GLY A 53 3.533 10.021 -6.130 1.00 11.77 C ATOM 842 C GLY A 53 5.030 9.672 -5.774 1.00 11.10 C ATOM 843 O GLY A 53 5.890 9.943 -6.554 1.00 11.25 O ATOM 0 H GLY A 53 2.286 10.449 -4.553 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.278 9.526 -7.067 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.463 11.094 -6.307 1.00 11.77 H new ATOM 847 N ARG A 54 5.286 9.044 -4.651 1.00 8.53 N ATOM 848 CA ARG A 54 6.600 8.740 -4.121 1.00 9.05 C ATOM 849 C ARG A 54 6.775 7.274 -4.252 1.00 8.96 C ATOM 850 O ARG A 54 5.907 6.469 -4.474 1.00 11.60 O ATOM 851 CB ARG A 54 6.670 9.147 -2.611 1.00 7.97 C ATOM 852 CG ARG A 54 6.043 10.520 -2.333 1.00 9.62 C ATOM 853 CD ARG A 54 6.676 11.142 -1.068 1.00 12.20 C ATOM 854 NE ARG A 54 5.931 12.415 -0.919 1.00 18.23 N ATOM 855 CZ ARG A 54 6.117 13.241 0.136 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.086 13.149 1.000 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.270 14.247 0.237 1.00 23.38 N ATOM 0 H ARG A 54 4.538 8.710 -4.043 1.00 8.53 H new ATOM 0 HA ARG A 54 7.379 9.284 -4.655 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.160 8.392 -2.012 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.712 9.157 -2.291 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.196 11.179 -3.188 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.966 10.417 -2.198 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.555 10.498 -0.197 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.745 11.312 -1.193 1.00 12.20 H new ATOM 0 HE ARG A 54 5.255 12.677 -1.637 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.782 12.408 0.909 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.150 13.817 1.768 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.532 14.364 -0.457 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.353 14.908 1.009 1.00 23.38 H new ATOM 871 N THR A 55 8.034 6.859 -4.028 1.00 9.05 N ATOM 872 CA THR A 55 8.446 5.517 -4.075 1.00 9.03 C ATOM 873 C THR A 55 8.453 4.858 -2.725 1.00 8.15 C ATOM 874 O THR A 55 8.453 5.523 -1.677 1.00 5.91 O ATOM 875 CB THR A 55 9.815 5.257 -4.798 1.00 11.15 C ATOM 876 OG1 THR A 55 10.965 5.538 -3.994 1.00 11.95 O ATOM 877 CG2 THR A 55 9.974 5.976 -6.154 1.00 11.71 C ATOM 0 H THR A 55 8.792 7.503 -3.804 1.00 9.05 H new ATOM 0 HA THR A 55 7.678 5.055 -4.696 1.00 9.03 H new ATOM 0 HB THR A 55 9.770 4.184 -4.984 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.165 6.497 -4.033 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.949 5.738 -6.580 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.190 5.645 -6.835 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.895 7.053 -6.006 1.00 11.71 H new ATOM 885 N LEU A 56 8.502 3.484 -2.721 1.00 6.91 N ATOM 886 CA LEU A 56 8.713 2.706 -1.561 1.00 8.29 C ATOM 887 C LEU A 56 10.048 2.978 -0.778 1.00 8.05 C ATOM 888 O LEU A 56 10.143 2.929 0.472 1.00 10.17 O ATOM 889 CB LEU A 56 8.637 1.191 -1.908 1.00 6.60 C ATOM 890 CG LEU A 56 7.324 0.648 -2.457 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.548 -0.774 -2.935 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.176 0.691 -1.412 1.00 8.64 C ATOM 0 H LEU A 56 8.388 2.925 -3.567 1.00 6.91 H new ATOM 0 HA LEU A 56 7.911 3.013 -0.889 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.418 0.976 -2.637 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.879 0.629 -1.006 1.00 6.60 H new ATOM 0 HG LEU A 56 7.012 1.285 -3.284 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.615 -1.176 -3.331 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.307 -0.780 -3.717 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.883 -1.390 -2.100 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.264 0.292 -1.857 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.450 0.089 -0.545 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.007 1.721 -1.100 1.00 8.64 H new ATOM 904 N SER A 57 11.099 3.187 -1.483 1.00 8.92 N ATOM 905 CA SER A 57 12.365 3.626 -0.887 1.00 9.00 C ATOM 906 C SER A 57 12.394 4.966 -0.222 1.00 9.44 C ATOM 907 O SER A 57 13.054 5.202 0.743 1.00 10.91 O ATOM 908 CB SER A 57 13.542 3.578 -1.919 1.00 10.32 C ATOM 909 OG SER A 57 14.828 3.729 -1.358 1.00 13.59 O ATOM 0 H SER A 57 11.134 3.066 -2.495 1.00 8.92 H new ATOM 0 HA SER A 57 12.484 2.896 -0.086 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.502 2.627 -2.450 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.390 4.363 -2.659 1.00 10.32 H new ATOM 0 HG SER A 57 15.502 3.686 -2.068 1.00 13.59 H new ATOM 915 N ASP A 58 11.606 5.913 -0.692 1.00 9.11 N ATOM 916 CA ASP A 58 11.374 7.224 -0.071 1.00 7.91 C ATOM 917 C ASP A 58 10.790 7.259 1.360 1.00 9.12 C ATOM 918 O ASP A 58 11.025 8.201 2.074 1.00 8.61 O ATOM 919 CB ASP A 58 10.491 8.148 -0.995 1.00 8.41 C ATOM 920 CG ASP A 58 11.165 8.385 -2.340 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.278 9.001 -2.288 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.663 8.058 -3.405 1.00 10.05 O ATOM 0 H ASP A 58 11.080 5.794 -1.558 1.00 9.11 H new ATOM 0 HA ASP A 58 12.393 7.595 0.037 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.516 7.687 -1.150 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.317 9.103 -0.499 1.00 8.41 H new ATOM 927 N TYR A 59 10.088 6.129 1.699 1.00 7.97 N ATOM 928 CA TYR A 59 9.488 5.977 2.991 1.00 8.45 C ATOM 929 C TYR A 59 10.237 4.931 3.829 1.00 10.98 C ATOM 930 O TYR A 59 9.884 4.549 4.951 1.00 12.95 O ATOM 931 CB TYR A 59 7.976 5.565 2.761 1.00 7.94 C ATOM 932 CG TYR A 59 7.146 6.769 2.483 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.982 7.752 3.462 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.422 6.972 1.298 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.215 8.881 3.259 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.613 8.065 1.068 1.00 6.52 C ATOM 937 CZ TYR A 59 5.503 9.050 2.034 1.00 6.76 C ATOM 938 OH TYR A 59 4.771 10.135 1.729 1.00 7.63 O ATOM 0 H TYR A 59 9.946 5.337 1.072 1.00 7.97 H new ATOM 0 HA TYR A 59 9.542 6.910 3.551 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.906 4.867 1.927 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.595 5.049 3.642 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.475 7.623 4.415 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.503 6.228 0.520 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.154 9.637 4.028 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.068 8.152 0.139 1.00 6.52 H new ATOM 0 HH TYR A 59 5.151 10.921 2.174 1.00 7.63 H new ATOM 948 N ASN A 60 11.346 4.444 3.228 1.00 12.38 N ATOM 949 CA ASN A 60 12.213 3.444 3.744 1.00 13.94 C ATOM 950 C ASN A 60 11.532 2.114 3.920 1.00 14.16 C ATOM 951 O ASN A 60 11.736 1.400 4.886 1.00 14.26 O ATOM 952 CB ASN A 60 12.981 3.838 4.973 1.00 19.23 C ATOM 953 CG ASN A 60 13.596 5.195 4.944 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.274 6.123 5.679 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.615 5.374 4.066 1.00 24.09 N ATOM 0 H ASN A 60 11.649 4.782 2.314 1.00 12.38 H new ATOM 0 HA ASN A 60 12.966 3.332 2.964 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.311 3.781 5.831 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.771 3.105 5.136 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.101 6.270 4.024 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.895 4.613 3.448 1.00 24.09 H new ATOM 962 N ILE A 61 10.668 1.689 2.911 1.00 11.08 N ATOM 963 CA ILE A 61 9.970 0.429 2.891 1.00 11.78 C ATOM 964 C ILE A 61 10.882 -0.692 2.312 1.00 13.74 C ATOM 965 O ILE A 61 11.102 -0.752 1.121 1.00 14.60 O ATOM 966 CB ILE A 61 8.648 0.575 2.131 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.581 1.358 2.938 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.077 -0.812 1.710 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.415 1.789 2.049 1.00 11.42 C ATOM 0 H ILE A 61 10.467 2.263 2.092 1.00 11.08 H new ATOM 0 HA ILE A 61 9.723 0.131 3.910 1.00 11.78 H new ATOM 0 HB ILE A 61 8.878 1.152 1.235 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.209 0.736 3.752 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.039 2.237 3.392 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.139 -0.671 1.173 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.793 -1.319 1.063 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.899 -1.417 2.599 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.685 2.335 2.646 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.785 2.432 1.250 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.943 0.907 1.616 1.00 11.42 H new ATOM 981 N GLN A 62 11.544 -1.498 3.182 1.00 13.97 N ATOM 982 CA GLN A 62 12.508 -2.511 2.825 1.00 15.52 C ATOM 983 C GLN A 62 11.922 -3.831 2.380 1.00 13.94 C ATOM 984 O GLN A 62 10.718 -4.096 2.368 1.00 12.15 O ATOM 985 CB GLN A 62 13.454 -2.693 4.064 1.00 19.53 C ATOM 986 CG GLN A 62 13.992 -1.423 4.812 1.00 26.38 C ATOM 987 CD GLN A 62 14.813 -1.797 6.068 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.391 -2.711 6.816 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.818 -1.036 6.304 1.00 32.71 N ATOM 0 H GLN A 62 11.397 -1.438 4.190 1.00 13.97 H new ATOM 0 HA GLN A 62 13.047 -2.169 1.942 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.923 -3.303 4.795 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.318 -3.270 3.735 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.613 -0.838 4.133 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.153 -0.790 5.102 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.084 -0.318 5.630 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.352 -1.149 7.166 1.00 32.71 H new ATOM 998 N LYS A 63 12.847 -4.769 2.006 1.00 11.73 N ATOM 999 CA LYS A 63 12.423 -6.195 1.884 1.00 11.97 C ATOM 1000 C LYS A 63 11.756 -6.806 3.104 1.00 10.41 C ATOM 1001 O LYS A 63 12.223 -6.658 4.242 1.00 9.59 O ATOM 1002 CB LYS A 63 13.668 -7.122 1.659 1.00 13.73 C ATOM 1003 CG LYS A 63 14.853 -6.946 2.602 1.00 16.98 C ATOM 1004 CD LYS A 63 15.730 -8.265 2.732 1.00 20.19 C ATOM 1005 CE LYS A 63 14.941 -9.402 3.412 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.873 -10.454 3.840 1.00 25.97 N ATOM 0 H LYS A 63 13.827 -4.580 1.797 1.00 11.73 H new ATOM 0 HA LYS A 63 11.712 -6.153 1.059 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.334 -8.157 1.727 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.023 -6.968 0.640 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.481 -6.130 2.243 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.489 -6.657 3.588 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.054 -8.587 1.742 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.630 -8.050 3.308 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.392 -9.016 4.271 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.204 -9.812 2.721 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.343 -11.222 4.299 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.378 -10.829 3.011 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.559 -10.057 4.513 1.00 25.97 H new ATOM 1020 N GLU A 64 10.615 -7.454 2.858 1.00 10.04 N ATOM 1021 CA GLU A 64 9.885 -8.262 3.827 1.00 10.94 C ATOM 1022 C GLU A 64 9.116 -7.375 4.789 1.00 9.74 C ATOM 1023 O GLU A 64 8.537 -7.847 5.780 1.00 9.42 O ATOM 1024 CB GLU A 64 10.643 -9.388 4.586 1.00 18.31 C ATOM 1025 CG GLU A 64 11.230 -10.431 3.530 1.00 24.16 C ATOM 1026 CD GLU A 64 11.925 -11.648 4.045 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.206 -11.850 5.282 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.144 -12.530 3.184 1.00 32.61 O ATOM 0 H GLU A 64 10.161 -7.427 1.945 1.00 10.04 H new ATOM 0 HA GLU A 64 9.214 -8.839 3.191 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.451 -8.962 5.181 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.969 -9.893 5.278 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.406 -10.762 2.897 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.930 -9.896 2.888 1.00 24.16 H new ATOM 1035 N SER A 65 8.965 -6.104 4.413 1.00 6.85 N ATOM 1036 CA SER A 65 8.229 -5.102 5.204 1.00 6.90 C ATOM 1037 C SER A 65 6.717 -5.223 5.219 1.00 4.72 C ATOM 1038 O SER A 65 6.115 -5.656 4.224 1.00 3.91 O ATOM 1039 CB SER A 65 8.698 -3.619 4.963 1.00 7.28 C ATOM 1040 OG SER A 65 10.108 -3.517 5.053 1.00 10.56 O ATOM 0 H SER A 65 9.351 -5.733 3.545 1.00 6.85 H new ATOM 0 HA SER A 65 8.526 -5.374 6.217 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.366 -3.283 3.981 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.234 -2.962 5.698 1.00 7.28 H new ATOM 0 HG SER A 65 10.347 -2.690 5.521 1.00 10.56 H new ATOM 1046 N THR A 66 6.140 -4.886 6.380 1.00 4.48 N ATOM 1047 CA THR A 66 4.706 -4.900 6.595 1.00 3.80 C ATOM 1048 C THR A 66 4.186 -3.491 6.459 1.00 4.60 C ATOM 1049 O THR A 66 4.566 -2.578 7.189 1.00 5.33 O ATOM 1050 CB THR A 66 4.306 -5.452 7.931 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.789 -6.751 8.078 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.721 -5.381 8.190 1.00 3.40 C ATOM 0 H THR A 66 6.672 -4.594 7.200 1.00 4.48 H new ATOM 0 HA THR A 66 4.272 -5.562 5.845 1.00 3.80 H new ATOM 0 HB THR A 66 4.761 -4.818 8.692 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.524 -7.101 8.954 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.494 -5.795 9.172 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.392 -4.343 8.149 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.201 -5.957 7.425 1.00 3.40 H new ATOM 1060 N LEU A 67 3.239 -3.315 5.508 1.00 4.17 N ATOM 1061 CA LEU A 67 2.484 -2.178 5.167 1.00 3.85 C ATOM 1062 C LEU A 67 1.086 -2.495 5.672 1.00 3.80 C ATOM 1063 O LEU A 67 0.694 -3.615 5.997 1.00 5.54 O ATOM 1064 CB LEU A 67 2.364 -2.028 3.606 1.00 7.18 C ATOM 1065 CG LEU A 67 3.464 -1.092 3.118 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.877 -1.751 3.161 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.041 -0.773 1.585 1.00 11.66 C ATOM 0 H LEU A 67 2.985 -4.098 4.906 1.00 4.17 H new ATOM 0 HA LEU A 67 2.935 -1.274 5.577 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.456 -3.002 3.125 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.384 -1.631 3.339 1.00 7.18 H new ATOM 0 HG LEU A 67 3.545 -0.206 3.748 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.621 -1.040 2.803 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.113 -2.038 4.186 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.885 -2.636 2.525 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.774 -0.101 1.138 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.006 -1.702 1.016 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.059 -0.301 1.569 1.00 11.66 H new ATOM 1079 N HIS A 68 0.186 -1.465 5.875 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.165 -1.756 6.360 1.00 4.17 C ATOM 1081 C HIS A 68 -2.081 -1.121 5.340 1.00 5.32 C ATOM 1082 O HIS A 68 -1.689 -0.138 4.762 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.335 -1.161 7.685 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.985 -2.143 8.794 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.312 -2.464 9.062 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.770 -2.785 9.731 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.280 -3.259 10.139 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.944 -3.476 10.583 1.00 16.30 N ATOM 0 H HIS A 68 0.385 -0.478 5.711 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.373 -2.821 6.464 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.704 -0.276 7.770 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.366 -0.829 7.805 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.848 -2.750 9.785 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.164 -3.679 10.597 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.218 -4.038 11.389 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.252 -1.808 4.991 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.220 -1.288 4.020 1.00 3.97 C ATOM 1098 C LEU A 69 -5.463 -1.167 4.865 1.00 5.07 C ATOM 1099 O LEU A 69 -6.026 -2.184 5.398 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.446 -2.214 2.831 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.720 -1.968 2.015 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.673 -0.668 1.151 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.007 -3.176 1.182 1.00 9.96 C ATOM 0 H LEU A 69 -3.510 -2.712 5.386 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.891 -0.359 3.554 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.589 -2.129 2.163 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.465 -3.241 3.195 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.535 -1.802 2.719 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.609 -0.562 0.602 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.533 0.196 1.801 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.844 -0.730 0.446 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.912 -3.009 0.598 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.170 -3.361 0.509 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.148 -4.040 1.831 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.906 0.097 4.860 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.096 0.456 5.488 1.00 6.26 C ATOM 1117 C VAL A 70 -8.124 0.910 4.457 1.00 9.22 C ATOM 1118 O VAL A 70 -7.732 1.417 3.381 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.108 1.472 6.616 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.457 0.767 7.828 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.344 2.797 6.309 1.00 8.54 C ATOM 0 H VAL A 70 -5.418 0.870 4.408 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.324 -0.481 5.996 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.138 1.781 6.791 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.435 1.450 8.678 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.037 -0.118 8.089 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.439 0.472 7.574 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.407 3.461 7.171 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.298 2.574 6.098 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.793 3.283 5.443 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.391 0.678 4.632 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.420 0.963 3.667 1.00 16.06 C ATOM 1133 C LEU A 71 -10.943 2.365 3.793 1.00 18.09 C ATOM 1134 O LEU A 71 -10.982 2.902 4.872 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.546 -0.042 3.815 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.108 -1.489 3.537 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.246 -2.514 3.761 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.360 -1.802 2.226 1.00 19.57 C ATOM 0 H LEU A 71 -9.756 0.266 5.491 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.981 0.878 2.673 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.949 0.021 4.826 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.353 0.224 3.132 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.334 -1.599 4.297 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.878 -3.518 3.550 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.584 -2.462 4.796 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.078 -2.285 3.095 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.124 -2.865 2.187 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.989 -1.538 1.376 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.437 -1.224 2.187 1.00 19.57 H new