USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 620 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 27 LYS NZ :NH3+ -152:sc= 0.428 (180deg=0.0136) USER MOD Set 1.2: A 41 GLN : amide:sc= -4.02! C(o=-2.5!,f=-15!) USER MOD Set 1.3: A 69 SER OG : rot 56:sc= 1.08 USER MOD Set 2.1: A 19 SER OG : rot -125:sc= -0.933 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0.613 USER MOD Single : A 1 MET CE :methyl -116:sc= -1.4 (180deg=-3.84!) USER MOD Single : A 1 MET N :NH3+ -154:sc= 0.599 (180deg=-0.638!) USER MOD Single : A 2 GLN : amide:sc= -11.4! C(o=-11!,f=-13!) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0512 (180deg=-0.282) USER MOD Single : A 7 THR OG1 : rot -63:sc= 1.25 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.173 (180deg=-0.68) USER MOD Single : A 12 THR OG1 : rot -90:sc= -2.22! 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.302 F(o=-0.88,f=-0.3) USER MOD Single : A 28 SER OG : rot 26:sc= 1.25 USER MOD Single : A 29 LYS NZ :NH3+ -132:sc= -0.029 (180deg=-0.0663) USER MOD Single : A 31 GLN :FLIP amide:sc= -2.8! C(o=-5.7!,f=-2.8!) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= -0.0373 (180deg=-0.427) USER MOD Single : A 40 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc= -0.187 (180deg=-0.568) USER MOD Single : A 49 GLN : amide:sc= -6! C(o=-6!,f=-10!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.576 F(o=-2.7!,f=-0.58) USER MOD Single : A 62 GLN : amide:sc= -2.6 K(o=-2.6,f=-3.9) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 95:sc= 0.71 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.778 3.938 2.699 1.00 0.30 N ATOM 2 CA MET A 1 12.754 3.422 1.307 1.00 0.24 C ATOM 3 C MET A 1 11.852 4.393 0.459 1.00 0.24 C ATOM 4 O MET A 1 12.098 5.589 0.577 1.00 0.42 O ATOM 5 CB MET A 1 12.352 1.906 1.423 1.00 0.26 C ATOM 6 CG MET A 1 13.142 0.924 0.550 1.00 0.37 C ATOM 7 SD MET A 1 12.969 1.265 -1.208 1.00 0.64 S ATOM 8 CE MET A 1 11.271 0.758 -1.472 1.00 1.50 C ATOM 0 H1 MET A 1 13.654 3.631 3.168 1.00 0.30 H new ATOM 0 H2 MET A 1 12.739 4.977 2.685 1.00 0.30 H new ATOM 0 H3 MET A 1 11.958 3.568 3.221 1.00 0.30 H new ATOM 0 HA MET A 1 13.696 3.421 0.759 1.00 0.24 H new ATOM 0 HB2 MET A 1 12.461 1.602 2.464 1.00 0.26 H new ATOM 0 HB3 MET A 1 11.295 1.812 1.173 1.00 0.26 H new ATOM 0 HG2 MET A 1 14.196 0.969 0.823 1.00 0.37 H new ATOM 0 HG3 MET A 1 12.803 -0.092 0.754 1.00 0.37 H new ATOM 0 HE1 MET A 1 11.247 -0.091 -2.155 1.00 1.50 H new ATOM 0 HE2 MET A 1 10.825 0.471 -0.520 1.00 1.50 H new ATOM 0 HE3 MET A 1 10.707 1.586 -1.902 1.00 1.50 H new ATOM 20 N GLN A 2 10.793 4.012 -0.317 1.00 0.21 N ATOM 21 CA GLN A 2 10.034 5.022 -1.088 1.00 0.25 C ATOM 22 C GLN A 2 9.009 4.296 -1.996 1.00 0.19 C ATOM 23 O GLN A 2 9.414 3.474 -2.825 1.00 0.21 O ATOM 24 CB GLN A 2 11.042 5.850 -1.935 1.00 0.44 C ATOM 25 CG GLN A 2 10.448 6.673 -3.098 1.00 1.00 C ATOM 26 CD GLN A 2 8.975 6.968 -2.941 1.00 2.14 C ATOM 27 OE1 GLN A 2 8.137 6.315 -3.556 1.00 3.00 O ATOM 28 NE2 GLN A 2 8.650 7.950 -2.108 1.00 2.81 N ATOM 0 H GLN A 2 10.463 3.052 -0.418 1.00 0.21 H new ATOM 0 HA GLN A 2 9.490 5.695 -0.425 1.00 0.25 H new ATOM 0 HB2 GLN A 2 11.569 6.532 -1.268 1.00 0.44 H new ATOM 0 HB3 GLN A 2 11.786 5.167 -2.345 1.00 0.44 H new ATOM 0 HG2 GLN A 2 10.992 7.614 -3.180 1.00 1.00 H new ATOM 0 HG3 GLN A 2 10.604 6.132 -4.031 1.00 1.00 H new ATOM 0 HE21 GLN A 2 9.381 8.466 -1.618 1.00 2.81 H new ATOM 0 HE22 GLN A 2 7.670 8.188 -1.958 1.00 2.81 H new ATOM 37 N ILE A 3 7.695 4.604 -1.879 1.00 0.19 N ATOM 38 CA ILE A 3 6.683 3.938 -2.728 1.00 0.18 C ATOM 39 C ILE A 3 5.529 4.886 -3.091 1.00 0.18 C ATOM 40 O ILE A 3 5.219 5.788 -2.312 1.00 0.24 O ATOM 41 CB ILE A 3 6.100 2.690 -2.014 1.00 0.23 C ATOM 42 CG1 ILE A 3 7.193 1.620 -1.852 1.00 0.24 C ATOM 43 CG2 ILE A 3 4.917 2.130 -2.795 1.00 0.25 C ATOM 44 CD1 ILE A 3 7.696 1.049 -3.173 1.00 0.26 C ATOM 0 H ILE A 3 7.320 5.290 -1.224 1.00 0.19 H new ATOM 0 HA ILE A 3 7.191 3.636 -3.644 1.00 0.18 H new ATOM 0 HB ILE A 3 5.747 2.985 -1.026 1.00 0.23 H new ATOM 0 HG12 ILE A 3 8.034 2.052 -1.310 1.00 0.24 H new ATOM 0 HG13 ILE A 3 6.804 0.806 -1.240 1.00 0.24 H new ATOM 0 HG21 ILE A 3 4.522 1.255 -2.279 1.00 0.25 H new ATOM 0 HG22 ILE A 3 4.139 2.889 -2.871 1.00 0.25 H new ATOM 0 HG23 ILE A 3 5.244 1.844 -3.795 1.00 0.25 H new ATOM 0 HD11 ILE A 3 8.465 0.301 -2.977 1.00 0.26 H new ATOM 0 HD12 ILE A 3 6.867 0.586 -3.708 1.00 0.26 H new ATOM 0 HD13 ILE A 3 8.116 1.851 -3.780 1.00 0.26 H new ATOM 56 N PHE A 4 4.874 4.702 -4.267 1.00 0.16 N ATOM 57 CA PHE A 4 3.732 5.605 -4.598 1.00 0.17 C ATOM 58 C PHE A 4 2.445 4.800 -4.737 1.00 0.19 C ATOM 59 O PHE A 4 2.393 3.808 -5.464 1.00 0.24 O ATOM 60 CB PHE A 4 3.907 6.492 -5.931 1.00 0.28 C ATOM 61 CG PHE A 4 5.151 7.402 -6.038 1.00 0.43 C ATOM 62 CD1 PHE A 4 5.932 7.633 -4.918 1.00 0.77 C ATOM 63 CD2 PHE A 4 5.549 8.043 -7.267 1.00 0.50 C ATOM 64 CE1 PHE A 4 7.052 8.445 -4.978 1.00 1.00 C ATOM 65 CE2 PHE A 4 6.683 8.858 -7.302 1.00 0.63 C ATOM 66 CZ PHE A 4 7.425 9.051 -6.159 1.00 0.86 C ATOM 0 H PHE A 4 5.093 3.989 -4.962 1.00 0.16 H new ATOM 0 HA PHE A 4 3.697 6.303 -3.762 1.00 0.17 H new ATOM 0 HB2 PHE A 4 3.915 5.814 -6.785 1.00 0.28 H new ATOM 0 HB3 PHE A 4 3.023 7.122 -6.032 1.00 0.28 H new ATOM 0 HD1 PHE A 4 5.662 7.171 -3.980 1.00 0.77 H new ATOM 0 HD2 PHE A 4 4.968 7.892 -8.165 1.00 0.50 H new ATOM 0 HE1 PHE A 4 7.642 8.606 -4.087 1.00 1.00 H new ATOM 0 HE2 PHE A 4 6.977 9.336 -8.225 1.00 0.63 H new ATOM 0 HZ PHE A 4 8.303 9.680 -6.187 1.00 0.86 H new ATOM 76 N VAL A 5 1.396 5.247 -4.027 1.00 0.19 N ATOM 77 CA VAL A 5 0.104 4.604 -4.087 1.00 0.23 C ATOM 78 C VAL A 5 -0.930 5.583 -4.668 1.00 0.20 C ATOM 79 O VAL A 5 -1.097 6.692 -4.124 1.00 0.17 O ATOM 80 CB VAL A 5 -0.372 4.183 -2.661 1.00 0.27 C ATOM 81 CG1 VAL A 5 -1.115 2.861 -2.661 1.00 0.63 C ATOM 82 CG2 VAL A 5 0.786 4.104 -1.683 1.00 0.70 C ATOM 0 H VAL A 5 1.434 6.056 -3.407 1.00 0.19 H new ATOM 0 HA VAL A 5 0.194 3.719 -4.716 1.00 0.23 H new ATOM 0 HB VAL A 5 -1.062 4.964 -2.340 1.00 0.27 H new ATOM 0 HG11 VAL A 5 -1.423 2.617 -1.644 1.00 0.63 H new ATOM 0 HG12 VAL A 5 -1.996 2.939 -3.298 1.00 0.63 H new ATOM 0 HG13 VAL A 5 -0.461 2.076 -3.040 1.00 0.63 H new ATOM 0 HG21 VAL A 5 0.414 3.808 -0.702 1.00 0.70 H new ATOM 0 HG22 VAL A 5 1.509 3.368 -2.034 1.00 0.70 H new ATOM 0 HG23 VAL A 5 1.267 5.079 -1.610 1.00 0.70 H new ATOM 92 N LYS A 6 -1.572 5.231 -5.799 1.00 0.23 N ATOM 93 CA LYS A 6 -2.640 6.155 -6.337 1.00 0.21 C ATOM 94 C LYS A 6 -3.949 5.812 -5.628 1.00 0.21 C ATOM 95 O LYS A 6 -4.201 4.656 -5.292 1.00 0.25 O ATOM 96 CB LYS A 6 -2.907 6.120 -7.908 1.00 0.25 C ATOM 97 CG LYS A 6 -1.954 7.001 -8.797 1.00 0.54 C ATOM 98 CD LYS A 6 -0.465 6.608 -8.775 1.00 0.29 C ATOM 99 CE LYS A 6 0.367 7.567 -9.664 1.00 0.41 C ATOM 100 NZ LYS A 6 -0.088 7.527 -11.082 1.00 1.11 N ATOM 0 H LYS A 6 -1.403 4.382 -6.339 1.00 0.23 H new ATOM 0 HA LYS A 6 -2.268 7.161 -6.143 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -2.830 5.086 -8.245 1.00 0.25 H new ATOM 0 HB3 LYS A 6 -3.934 6.439 -8.088 1.00 0.25 H new ATOM 0 HG2 LYS A 6 -2.307 6.958 -9.827 1.00 0.54 H new ATOM 0 HG3 LYS A 6 -2.042 8.038 -8.473 1.00 0.54 H new ATOM 0 HD2 LYS A 6 -0.091 6.636 -7.752 1.00 0.29 H new ATOM 0 HD3 LYS A 6 -0.349 5.583 -9.128 1.00 0.29 H new ATOM 0 HE2 LYS A 6 0.283 8.584 -9.282 1.00 0.41 H new ATOM 0 HE3 LYS A 6 1.421 7.293 -9.611 1.00 0.41 H new ATOM 0 HZ1 LYS A 6 0.623 7.985 -11.688 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 -0.211 6.538 -11.379 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 -0.994 8.030 -11.170 1.00 1.11 H new ATOM 114 N THR A 7 -4.769 6.826 -5.407 1.00 0.17 N ATOM 115 CA THR A 7 -6.090 6.608 -4.730 1.00 0.18 C ATOM 116 C THR A 7 -7.259 6.618 -5.731 1.00 0.19 C ATOM 117 O THR A 7 -7.092 6.997 -6.890 1.00 0.19 O ATOM 118 CB THR A 7 -6.382 7.660 -3.623 1.00 0.18 C ATOM 119 OG1 THR A 7 -6.540 8.956 -4.215 1.00 0.17 O ATOM 120 CG2 THR A 7 -5.247 7.701 -2.607 1.00 0.19 C ATOM 0 H THR A 7 -4.575 7.793 -5.668 1.00 0.17 H new ATOM 0 HA THR A 7 -6.011 5.624 -4.267 1.00 0.18 H new ATOM 0 HB THR A 7 -7.301 7.376 -3.111 1.00 0.18 H new ATOM 0 HG1 THR A 7 -5.702 9.222 -4.649 1.00 0.17 H new ATOM 0 HG21 THR A 7 -5.471 8.443 -1.841 1.00 0.19 H new ATOM 0 HG22 THR A 7 -5.139 6.721 -2.142 1.00 0.19 H new ATOM 0 HG23 THR A 7 -4.318 7.968 -3.110 1.00 0.19 H new ATOM 128 N LEU A 8 -8.447 6.194 -5.263 1.00 0.21 N ATOM 129 CA LEU A 8 -9.644 6.128 -6.129 1.00 0.22 C ATOM 130 C LEU A 8 -10.133 7.501 -6.639 1.00 0.22 C ATOM 131 O LEU A 8 -10.961 7.545 -7.549 1.00 0.24 O ATOM 132 CB LEU A 8 -10.808 5.397 -5.428 1.00 0.25 C ATOM 133 CG LEU A 8 -11.248 4.100 -6.118 1.00 0.35 C ATOM 134 CD1 LEU A 8 -10.106 3.096 -6.167 1.00 0.50 C ATOM 135 CD2 LEU A 8 -12.448 3.494 -5.411 1.00 0.34 C ATOM 0 H LEU A 8 -8.606 5.894 -4.301 1.00 0.21 H new ATOM 0 HA LEU A 8 -9.322 5.562 -7.003 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.513 5.168 -4.404 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -11.662 6.071 -5.370 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.534 4.347 -7.140 1.00 0.35 H new ATOM 0 HD11 LEU A 8 -10.444 2.185 -6.661 1.00 0.50 H new ATOM 0 HD12 LEU A 8 -9.271 3.522 -6.723 1.00 0.50 H new ATOM 0 HD13 LEU A 8 -9.785 2.861 -5.152 1.00 0.50 H new ATOM 0 HD21 LEU A 8 -12.743 2.575 -5.918 1.00 0.34 H new ATOM 0 HD22 LEU A 8 -12.186 3.270 -4.377 1.00 0.34 H new ATOM 0 HD23 LEU A 8 -13.277 4.201 -5.431 1.00 0.34 H new ATOM 147 N THR A 9 -9.647 8.614 -6.080 1.00 0.21 N ATOM 148 CA THR A 9 -10.083 9.945 -6.559 1.00 0.23 C ATOM 149 C THR A 9 -9.077 10.559 -7.542 1.00 0.23 C ATOM 150 O THR A 9 -9.237 11.702 -7.968 1.00 0.25 O ATOM 151 CB THR A 9 -10.255 10.902 -5.371 1.00 0.25 C ATOM 152 OG1 THR A 9 -10.652 10.168 -4.207 1.00 1.14 O ATOM 153 CG2 THR A 9 -11.295 11.962 -5.673 1.00 1.31 C ATOM 0 H THR A 9 -8.971 8.631 -5.317 1.00 0.21 H new ATOM 0 HA THR A 9 -11.032 9.804 -7.076 1.00 0.23 H new ATOM 0 HB THR A 9 -9.298 11.392 -5.191 1.00 0.25 H new ATOM 0 HG1 THR A 9 -10.758 10.784 -3.452 1.00 1.14 H new ATOM 0 HG21 THR A 9 -11.397 12.626 -4.815 1.00 1.31 H new ATOM 0 HG22 THR A 9 -10.984 12.539 -6.544 1.00 1.31 H new ATOM 0 HG23 THR A 9 -12.253 11.484 -5.878 1.00 1.31 H new ATOM 161 N GLY A 10 -8.045 9.796 -7.896 1.00 0.20 N ATOM 162 CA GLY A 10 -7.029 10.285 -8.836 1.00 0.22 C ATOM 163 C GLY A 10 -5.943 11.095 -8.147 1.00 0.21 C ATOM 164 O GLY A 10 -5.331 11.965 -8.767 1.00 0.24 O ATOM 0 H GLY A 10 -7.888 8.848 -7.553 1.00 0.20 H new ATOM 0 HA2 GLY A 10 -6.575 9.437 -9.350 1.00 0.22 H new ATOM 0 HA3 GLY A 10 -7.509 10.900 -9.598 1.00 0.22 H new ATOM 168 N LYS A 11 -5.697 10.815 -6.866 1.00 0.18 N ATOM 169 CA LYS A 11 -4.639 11.504 -6.117 1.00 0.18 C ATOM 170 C LYS A 11 -3.596 10.469 -5.622 1.00 0.14 C ATOM 171 O LYS A 11 -3.973 9.493 -4.972 1.00 0.13 O ATOM 172 CB LYS A 11 -5.244 12.261 -4.894 1.00 0.22 C ATOM 173 CG LYS A 11 -6.494 13.126 -5.208 1.00 0.78 C ATOM 174 CD LYS A 11 -6.874 14.034 -4.033 1.00 1.39 C ATOM 175 CE LYS A 11 -7.962 15.053 -4.408 1.00 1.90 C ATOM 176 NZ LYS A 11 -7.782 15.567 -5.794 1.00 2.00 N ATOM 0 H LYS A 11 -6.212 10.120 -6.326 1.00 0.18 H new ATOM 0 HA LYS A 11 -4.156 12.227 -6.774 1.00 0.18 H new ATOM 0 HB2 LYS A 11 -5.509 11.531 -4.129 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -4.474 12.904 -4.467 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -6.300 13.736 -6.090 1.00 0.78 H new ATOM 0 HG3 LYS A 11 -7.334 12.475 -5.449 1.00 0.78 H new ATOM 0 HD2 LYS A 11 -7.225 13.421 -3.202 1.00 1.39 H new ATOM 0 HD3 LYS A 11 -5.987 14.564 -3.686 1.00 1.39 H new ATOM 0 HE2 LYS A 11 -8.943 14.587 -4.317 1.00 1.90 H new ATOM 0 HE3 LYS A 11 -7.938 15.886 -3.705 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 -8.322 16.448 -5.910 1.00 2.00 H new ATOM 0 HZ2 LYS A 11 -6.774 15.753 -5.967 1.00 2.00 H new ATOM 0 HZ3 LYS A 11 -8.125 14.859 -6.474 1.00 2.00 H new ATOM 190 N THR A 12 -2.299 10.669 -5.910 1.00 0.14 N ATOM 191 CA THR A 12 -1.258 9.721 -5.443 1.00 0.12 C ATOM 192 C THR A 12 -0.393 10.368 -4.360 1.00 0.13 C ATOM 193 O THR A 12 -0.152 11.576 -4.409 1.00 0.15 O ATOM 194 CB THR A 12 -0.350 9.237 -6.594 1.00 0.14 C ATOM 195 OG1 THR A 12 0.242 7.982 -6.239 1.00 0.14 O ATOM 196 CG2 THR A 12 0.758 10.238 -6.884 1.00 0.20 C ATOM 0 H THR A 12 -1.946 11.458 -6.451 1.00 0.14 H new ATOM 0 HA THR A 12 -1.780 8.855 -5.036 1.00 0.12 H new ATOM 0 HB THR A 12 -0.966 9.131 -7.487 1.00 0.14 H new ATOM 0 HG1 THR A 12 1.094 8.140 -5.782 1.00 0.14 H new ATOM 0 HG21 THR A 12 1.379 9.867 -7.699 1.00 0.20 H new ATOM 0 HG22 THR A 12 0.319 11.194 -7.168 1.00 0.20 H new ATOM 0 HG23 THR A 12 1.371 10.371 -5.992 1.00 0.20 H new ATOM 204 N ILE A 13 0.073 9.589 -3.373 1.00 0.13 N ATOM 205 CA ILE A 13 0.901 10.203 -2.289 1.00 0.16 C ATOM 206 C ILE A 13 2.325 9.617 -2.257 1.00 0.18 C ATOM 207 O ILE A 13 2.561 8.512 -2.745 1.00 0.18 O ATOM 208 CB ILE A 13 0.292 10.001 -0.864 1.00 0.18 C ATOM 209 CG1 ILE A 13 -1.217 10.301 -0.799 1.00 0.15 C ATOM 210 CG2 ILE A 13 1.015 10.865 0.160 1.00 0.26 C ATOM 211 CD1 ILE A 13 -1.854 9.566 0.350 1.00 0.16 C ATOM 0 H ILE A 13 -0.089 8.585 -3.289 1.00 0.13 H new ATOM 0 HA ILE A 13 0.923 11.266 -2.529 1.00 0.16 H new ATOM 0 HB ILE A 13 0.429 8.945 -0.631 1.00 0.18 H new ATOM 0 HG12 ILE A 13 -1.376 11.373 -0.685 1.00 0.15 H new ATOM 0 HG13 ILE A 13 -1.693 10.007 -1.735 1.00 0.15 H new ATOM 0 HG21 ILE A 13 0.574 10.708 1.145 1.00 0.26 H new ATOM 0 HG22 ILE A 13 2.070 10.592 0.187 1.00 0.26 H new ATOM 0 HG23 ILE A 13 0.919 11.915 -0.117 1.00 0.26 H new ATOM 0 HD11 ILE A 13 -2.920 9.791 0.379 1.00 0.16 H new ATOM 0 HD12 ILE A 13 -1.713 8.493 0.219 1.00 0.16 H new ATOM 0 HD13 ILE A 13 -1.391 9.881 1.285 1.00 0.16 H new ATOM 223 N THR A 14 3.272 10.375 -1.675 1.00 0.20 N ATOM 224 CA THR A 14 4.671 9.912 -1.547 1.00 0.24 C ATOM 225 C THR A 14 4.817 9.283 -0.155 1.00 0.25 C ATOM 226 O THR A 14 4.627 9.978 0.844 1.00 0.26 O ATOM 227 CB THR A 14 5.700 11.066 -1.701 1.00 0.29 C ATOM 228 OG1 THR A 14 5.694 11.543 -3.051 1.00 0.49 O ATOM 229 CG2 THR A 14 7.112 10.594 -1.345 1.00 0.63 C ATOM 0 H THR A 14 3.099 11.303 -1.288 1.00 0.20 H new ATOM 0 HA THR A 14 4.879 9.198 -2.344 1.00 0.24 H new ATOM 0 HB THR A 14 5.414 11.867 -1.019 1.00 0.29 H new ATOM 0 HG1 THR A 14 6.343 12.272 -3.143 1.00 0.49 H new ATOM 0 HG21 THR A 14 7.812 11.421 -1.461 1.00 0.63 H new ATOM 0 HG22 THR A 14 7.130 10.246 -0.312 1.00 0.63 H new ATOM 0 HG23 THR A 14 7.401 9.778 -2.008 1.00 0.63 H new ATOM 237 N LEU A 15 5.150 7.988 -0.058 1.00 0.26 N ATOM 238 CA LEU A 15 5.232 7.349 1.267 1.00 0.30 C ATOM 239 C LEU A 15 6.646 6.843 1.582 1.00 0.32 C ATOM 240 O LEU A 15 7.387 6.417 0.679 1.00 0.30 O ATOM 241 CB LEU A 15 4.232 6.167 1.377 1.00 0.30 C ATOM 242 CG LEU A 15 3.637 5.950 2.766 1.00 0.35 C ATOM 243 CD1 LEU A 15 2.887 7.176 3.224 1.00 0.67 C ATOM 244 CD2 LEU A 15 2.684 4.789 2.731 1.00 0.66 C ATOM 0 H LEU A 15 5.360 7.379 -0.849 1.00 0.26 H new ATOM 0 HA LEU A 15 4.973 8.117 1.995 1.00 0.30 H new ATOM 0 HB2 LEU A 15 3.418 6.333 0.672 1.00 0.30 H new ATOM 0 HB3 LEU A 15 4.739 5.253 1.069 1.00 0.30 H new ATOM 0 HG LEU A 15 4.454 5.749 3.459 1.00 0.35 H new ATOM 0 HD11 LEU A 15 2.471 6.999 4.216 1.00 0.67 H new ATOM 0 HD12 LEU A 15 3.568 8.026 3.262 1.00 0.67 H new ATOM 0 HD13 LEU A 15 2.079 7.390 2.525 1.00 0.67 H new ATOM 0 HD21 LEU A 15 2.260 4.636 3.724 1.00 0.66 H new ATOM 0 HD22 LEU A 15 1.882 4.998 2.023 1.00 0.66 H new ATOM 0 HD23 LEU A 15 3.217 3.890 2.421 1.00 0.66 H new ATOM 256 N GLU A 16 6.984 6.855 2.883 1.00 0.37 N ATOM 257 CA GLU A 16 8.299 6.416 3.364 1.00 0.40 C ATOM 258 C GLU A 16 8.139 4.968 3.856 1.00 0.39 C ATOM 259 O GLU A 16 7.442 4.730 4.842 1.00 0.42 O ATOM 260 CB GLU A 16 8.788 7.328 4.546 1.00 0.45 C ATOM 261 CG GLU A 16 10.279 7.073 4.981 1.00 0.48 C ATOM 262 CD GLU A 16 10.410 5.838 5.850 1.00 0.48 C ATOM 263 OE1 GLU A 16 10.156 5.938 7.068 1.00 0.51 O ATOM 264 OE2 GLU A 16 10.768 4.768 5.311 1.00 0.46 O ATOM 0 H GLU A 16 6.356 7.168 3.624 1.00 0.37 H new ATOM 0 HA GLU A 16 9.038 6.482 2.565 1.00 0.40 H new ATOM 0 HB2 GLU A 16 8.680 8.372 4.253 1.00 0.45 H new ATOM 0 HB3 GLU A 16 8.138 7.169 5.406 1.00 0.45 H new ATOM 0 HG2 GLU A 16 10.902 6.961 4.094 1.00 0.48 H new ATOM 0 HG3 GLU A 16 10.652 7.941 5.525 1.00 0.48 H new ATOM 271 N VAL A 17 8.775 4.005 3.189 1.00 0.37 N ATOM 272 CA VAL A 17 8.613 2.591 3.551 1.00 0.35 C ATOM 273 C VAL A 17 9.974 1.954 3.658 1.00 0.34 C ATOM 274 O VAL A 17 10.952 2.603 3.378 1.00 0.35 O ATOM 275 CB VAL A 17 7.827 1.802 2.451 1.00 0.35 C ATOM 276 CG1 VAL A 17 6.616 2.580 1.976 1.00 0.34 C ATOM 277 CG2 VAL A 17 8.746 1.509 1.273 1.00 0.39 C ATOM 0 H VAL A 17 9.402 4.172 2.402 1.00 0.37 H new ATOM 0 HA VAL A 17 8.065 2.552 4.492 1.00 0.35 H new ATOM 0 HB VAL A 17 7.479 0.866 2.887 1.00 0.35 H new ATOM 0 HG11 VAL A 17 6.091 2.006 1.212 1.00 0.34 H new ATOM 0 HG12 VAL A 17 5.947 2.761 2.817 1.00 0.34 H new ATOM 0 HG13 VAL A 17 6.938 3.533 1.556 1.00 0.34 H new ATOM 0 HG21 VAL A 17 8.195 0.960 0.510 1.00 0.39 H new ATOM 0 HG22 VAL A 17 9.110 2.447 0.854 1.00 0.39 H new ATOM 0 HG23 VAL A 17 9.592 0.910 1.611 1.00 0.39 H new ATOM 287 N GLU A 18 10.054 0.753 4.198 1.00 0.34 N ATOM 288 CA GLU A 18 11.330 0.053 4.224 1.00 0.37 C ATOM 289 C GLU A 18 11.078 -1.464 4.102 1.00 0.41 C ATOM 290 O GLU A 18 10.195 -1.991 4.777 1.00 0.38 O ATOM 291 CB GLU A 18 12.170 0.418 5.462 1.00 0.36 C ATOM 292 CG GLU A 18 11.398 0.434 6.815 1.00 0.36 C ATOM 293 CD GLU A 18 10.935 1.833 7.175 1.00 0.46 C ATOM 294 OE1 GLU A 18 11.707 2.561 7.836 1.00 0.59 O ATOM 295 OE2 GLU A 18 9.803 2.200 6.798 1.00 0.51 O ATOM 0 H GLU A 18 9.272 0.249 4.616 1.00 0.34 H new ATOM 0 HA GLU A 18 11.927 0.374 3.370 1.00 0.37 H new ATOM 0 HB2 GLU A 18 12.994 -0.291 5.542 1.00 0.36 H new ATOM 0 HB3 GLU A 18 12.611 1.402 5.303 1.00 0.36 H new ATOM 0 HG2 GLU A 18 10.536 -0.230 6.751 1.00 0.36 H new ATOM 0 HG3 GLU A 18 12.040 0.047 7.606 1.00 0.36 H new ATOM 302 N SER A 19 11.857 -2.165 3.259 1.00 0.48 N ATOM 303 CA SER A 19 11.666 -3.596 3.011 1.00 0.56 C ATOM 304 C SER A 19 11.422 -4.443 4.270 1.00 0.55 C ATOM 305 O SER A 19 10.876 -5.542 4.163 1.00 0.59 O ATOM 306 CB SER A 19 12.857 -4.153 2.224 1.00 0.68 C ATOM 307 OG SER A 19 12.513 -5.368 1.591 1.00 1.16 O ATOM 0 H SER A 19 12.630 -1.754 2.736 1.00 0.48 H new ATOM 0 HA SER A 19 10.748 -3.672 2.429 1.00 0.56 H new ATOM 0 HB2 SER A 19 13.178 -3.426 1.478 1.00 0.68 H new ATOM 0 HB3 SER A 19 13.700 -4.313 2.896 1.00 0.68 H new ATOM 0 HG SER A 19 13.151 -6.065 1.851 1.00 1.16 H new ATOM 313 N SER A 20 11.821 -3.964 5.450 1.00 0.52 N ATOM 314 CA SER A 20 11.643 -4.762 6.672 1.00 0.53 C ATOM 315 C SER A 20 10.370 -4.391 7.446 1.00 0.45 C ATOM 316 O SER A 20 9.850 -5.217 8.197 1.00 0.47 O ATOM 317 CB SER A 20 12.884 -4.649 7.602 1.00 0.60 C ATOM 318 OG SER A 20 12.787 -3.487 8.410 1.00 0.55 O ATOM 0 H SER A 20 12.258 -3.053 5.589 1.00 0.52 H new ATOM 0 HA SER A 20 11.534 -5.796 6.345 1.00 0.53 H new ATOM 0 HB2 SER A 20 12.956 -5.535 8.233 1.00 0.60 H new ATOM 0 HB3 SER A 20 13.794 -4.609 7.003 1.00 0.60 H new ATOM 0 HG SER A 20 13.573 -3.427 8.993 1.00 0.55 H new ATOM 324 N ASP A 21 9.858 -3.168 7.281 1.00 0.37 N ATOM 325 CA ASP A 21 8.629 -2.783 8.032 1.00 0.32 C ATOM 326 C ASP A 21 7.420 -3.535 7.470 1.00 0.26 C ATOM 327 O ASP A 21 7.358 -3.826 6.275 1.00 0.25 O ATOM 328 CB ASP A 21 8.329 -1.242 7.986 1.00 0.32 C ATOM 329 CG ASP A 21 7.726 -0.756 9.288 1.00 0.58 C ATOM 330 OD1 ASP A 21 8.467 -0.662 10.289 1.00 1.01 O ATOM 331 OD2 ASP A 21 6.511 -0.471 9.307 1.00 1.20 O ATOM 0 H ASP A 21 10.242 -2.448 6.669 1.00 0.37 H new ATOM 0 HA ASP A 21 8.810 -3.051 9.073 1.00 0.32 H new ATOM 0 HB2 ASP A 21 9.251 -0.696 7.784 1.00 0.32 H new ATOM 0 HB3 ASP A 21 7.645 -1.027 7.164 1.00 0.32 H new ATOM 336 N THR A 22 6.457 -3.852 8.345 1.00 0.24 N ATOM 337 CA THR A 22 5.254 -4.577 7.944 1.00 0.20 C ATOM 338 C THR A 22 4.315 -3.677 7.116 1.00 0.19 C ATOM 339 O THR A 22 4.186 -2.488 7.409 1.00 0.20 O ATOM 340 CB THR A 22 4.493 -5.087 9.182 1.00 0.20 C ATOM 341 OG1 THR A 22 5.413 -5.643 10.130 1.00 0.93 O ATOM 342 CG2 THR A 22 3.474 -6.142 8.791 1.00 0.90 C ATOM 0 H THR A 22 6.492 -3.615 9.337 1.00 0.24 H new ATOM 0 HA THR A 22 5.570 -5.423 7.333 1.00 0.20 H new ATOM 0 HB THR A 22 3.971 -4.242 9.631 1.00 0.20 H new ATOM 0 HG1 THR A 22 4.921 -5.963 10.915 1.00 0.93 H new ATOM 0 HG21 THR A 22 2.948 -6.488 9.681 1.00 0.90 H new ATOM 0 HG22 THR A 22 2.758 -5.714 8.090 1.00 0.90 H new ATOM 0 HG23 THR A 22 3.983 -6.983 8.321 1.00 0.90 H new ATOM 350 N ILE A 23 3.660 -4.240 6.085 1.00 0.20 N ATOM 351 CA ILE A 23 2.774 -3.464 5.221 1.00 0.22 C ATOM 352 C ILE A 23 1.638 -2.778 6.012 1.00 0.21 C ATOM 353 O ILE A 23 1.246 -1.674 5.646 1.00 0.22 O ATOM 354 CB ILE A 23 2.177 -4.338 4.084 1.00 0.26 C ATOM 355 CG1 ILE A 23 3.300 -4.863 3.185 1.00 0.40 C ATOM 356 CG2 ILE A 23 1.175 -3.537 3.264 1.00 0.42 C ATOM 357 CD1 ILE A 23 2.846 -5.931 2.214 1.00 1.40 C ATOM 0 H ILE A 23 3.732 -5.227 5.836 1.00 0.20 H new ATOM 0 HA ILE A 23 3.390 -2.683 4.775 1.00 0.22 H new ATOM 0 HB ILE A 23 1.656 -5.184 4.531 1.00 0.26 H new ATOM 0 HG12 ILE A 23 3.725 -4.030 2.624 1.00 0.40 H new ATOM 0 HG13 ILE A 23 4.097 -5.266 3.810 1.00 0.40 H new ATOM 0 HG21 ILE A 23 0.767 -4.166 2.472 1.00 0.42 H new ATOM 0 HG22 ILE A 23 0.366 -3.197 3.910 1.00 0.42 H new ATOM 0 HG23 ILE A 23 1.674 -2.674 2.822 1.00 0.42 H new ATOM 0 HD11 ILE A 23 3.692 -6.257 1.609 1.00 1.40 H new ATOM 0 HD12 ILE A 23 2.448 -6.781 2.768 1.00 1.40 H new ATOM 0 HD13 ILE A 23 2.070 -5.526 1.564 1.00 1.40 H new ATOM 369 N ASP A 24 1.103 -3.389 7.104 1.00 0.19 N ATOM 370 CA ASP A 24 0.008 -2.725 7.840 1.00 0.19 C ATOM 371 C ASP A 24 0.459 -1.364 8.381 1.00 0.17 C ATOM 372 O ASP A 24 -0.259 -0.364 8.255 1.00 0.17 O ATOM 373 CB ASP A 24 -0.459 -3.610 8.996 1.00 0.20 C ATOM 374 CG ASP A 24 -1.644 -3.020 9.735 1.00 0.99 C ATOM 375 OD1 ASP A 24 -1.423 -2.230 10.677 1.00 0.94 O ATOM 376 OD2 ASP A 24 -2.793 -3.351 9.373 1.00 1.80 O ATOM 0 H ASP A 24 1.397 -4.293 7.474 1.00 0.19 H new ATOM 0 HA ASP A 24 -0.819 -2.566 7.148 1.00 0.19 H new ATOM 0 HB2 ASP A 24 -0.728 -4.594 8.611 1.00 0.20 H new ATOM 0 HB3 ASP A 24 0.365 -3.755 9.694 1.00 0.20 H new ATOM 381 N ASN A 25 1.652 -1.324 8.970 1.00 0.17 N ATOM 382 CA ASN A 25 2.203 -0.069 9.493 1.00 0.18 C ATOM 383 C ASN A 25 2.180 1.022 8.415 1.00 0.18 C ATOM 384 O ASN A 25 1.806 2.172 8.700 1.00 0.18 O ATOM 385 CB ASN A 25 3.633 -0.268 10.079 1.00 0.20 C ATOM 386 CG ASN A 25 4.274 1.066 10.533 1.00 0.22 C ATOM 387 OD1 ASN A 25 4.746 1.920 9.584 1.00 0.24 O flip ATOM 388 ND2 ASN A 25 4.332 1.341 11.732 1.00 0.25 N flip ATOM 0 H ASN A 25 2.254 -2.137 9.098 1.00 0.17 H new ATOM 0 HA ASN A 25 1.568 0.259 10.316 1.00 0.18 H new ATOM 0 HB2 ASN A 25 3.584 -0.952 10.927 1.00 0.20 H new ATOM 0 HB3 ASN A 25 4.269 -0.737 9.328 1.00 0.20 H new ATOM 0 HD21 ASN A 25 3.971 0.684 12.424 1.00 0.25 H new ATOM 0 HD22 ASN A 25 4.741 2.226 12.033 1.00 0.25 H new ATOM 395 N VAL A 26 2.557 0.693 7.174 1.00 0.20 N ATOM 396 CA VAL A 26 2.574 1.712 6.146 1.00 0.22 C ATOM 397 C VAL A 26 1.151 2.124 5.786 1.00 0.20 C ATOM 398 O VAL A 26 0.881 3.301 5.499 1.00 0.20 O ATOM 399 CB VAL A 26 3.294 1.234 4.868 1.00 0.28 C ATOM 400 CG1 VAL A 26 4.391 2.206 4.503 1.00 0.37 C ATOM 401 CG2 VAL A 26 3.879 -0.159 5.045 1.00 0.24 C ATOM 0 H VAL A 26 2.843 -0.239 6.874 1.00 0.20 H new ATOM 0 HA VAL A 26 3.121 2.563 6.551 1.00 0.22 H new ATOM 0 HB VAL A 26 2.558 1.191 4.065 1.00 0.28 H new ATOM 0 HG11 VAL A 26 4.896 1.863 3.600 1.00 0.37 H new ATOM 0 HG12 VAL A 26 3.960 3.191 4.326 1.00 0.37 H new ATOM 0 HG13 VAL A 26 5.110 2.266 5.320 1.00 0.37 H new ATOM 0 HG21 VAL A 26 4.379 -0.463 4.125 1.00 0.24 H new ATOM 0 HG22 VAL A 26 4.599 -0.150 5.863 1.00 0.24 H new ATOM 0 HG23 VAL A 26 3.079 -0.863 5.274 1.00 0.24 H new ATOM 411 N LYS A 27 0.232 1.158 5.835 1.00 0.19 N ATOM 412 CA LYS A 27 -1.169 1.434 5.556 1.00 0.20 C ATOM 413 C LYS A 27 -1.691 2.469 6.538 1.00 0.18 C ATOM 414 O LYS A 27 -2.625 3.214 6.237 1.00 0.18 O ATOM 415 CB LYS A 27 -2.022 0.155 5.633 1.00 0.25 C ATOM 416 CG LYS A 27 -1.413 -1.010 4.871 1.00 0.60 C ATOM 417 CD LYS A 27 -2.076 -1.215 3.520 1.00 1.21 C ATOM 418 CE LYS A 27 -3.361 -2.015 3.646 1.00 2.13 C ATOM 419 NZ LYS A 27 -3.817 -2.536 2.329 1.00 2.91 N ATOM 0 H LYS A 27 0.436 0.185 6.064 1.00 0.19 H new ATOM 0 HA LYS A 27 -1.244 1.822 4.540 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -2.149 -0.128 6.678 1.00 0.25 H new ATOM 0 HB3 LYS A 27 -3.015 0.363 5.236 1.00 0.25 H new ATOM 0 HG2 LYS A 27 -0.347 -0.832 4.728 1.00 0.60 H new ATOM 0 HG3 LYS A 27 -1.508 -1.920 5.463 1.00 0.60 H new ATOM 0 HD2 LYS A 27 -2.292 -0.247 3.069 1.00 1.21 H new ATOM 0 HD3 LYS A 27 -1.388 -1.732 2.851 1.00 1.21 H new ATOM 0 HE2 LYS A 27 -3.206 -2.847 4.332 1.00 2.13 H new ATOM 0 HE3 LYS A 27 -4.140 -1.387 4.078 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 -4.851 -2.644 2.338 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -3.545 -1.869 1.579 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -3.374 -3.460 2.149 1.00 2.91 H new ATOM 433 N SER A 28 -1.110 2.494 7.738 1.00 0.17 N ATOM 434 CA SER A 28 -1.563 3.468 8.731 1.00 0.18 C ATOM 435 C SER A 28 -0.872 4.825 8.580 1.00 0.18 C ATOM 436 O SER A 28 -1.516 5.843 8.832 1.00 0.19 O ATOM 437 CB SER A 28 -1.418 2.950 10.185 1.00 0.21 C ATOM 438 OG SER A 28 -0.210 2.228 10.353 1.00 0.22 O ATOM 0 H SER A 28 -0.355 1.878 8.039 1.00 0.17 H new ATOM 0 HA SER A 28 -2.625 3.609 8.532 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.441 3.791 10.878 1.00 0.21 H new ATOM 0 HB3 SER A 28 -2.265 2.310 10.432 1.00 0.21 H new ATOM 0 HG SER A 28 0.451 2.539 9.699 1.00 0.22 H new ATOM 444 N LYS A 29 0.419 4.896 8.180 1.00 0.19 N ATOM 445 CA LYS A 29 1.008 6.238 8.040 1.00 0.21 C ATOM 446 C LYS A 29 0.235 6.978 6.954 1.00 0.19 C ATOM 447 O LYS A 29 0.038 8.199 7.015 1.00 0.20 O ATOM 448 CB LYS A 29 2.542 6.238 7.687 1.00 0.25 C ATOM 449 CG LYS A 29 3.250 7.621 7.954 1.00 0.30 C ATOM 450 CD LYS A 29 4.780 7.529 8.223 1.00 0.36 C ATOM 451 CE LYS A 29 5.165 6.274 8.995 1.00 0.56 C ATOM 452 NZ LYS A 29 4.498 6.215 10.325 1.00 1.71 N ATOM 0 H LYS A 29 1.028 4.107 7.965 1.00 0.19 H new ATOM 0 HA LYS A 29 0.930 6.729 9.010 1.00 0.21 H new ATOM 0 HB2 LYS A 29 3.041 5.465 8.271 1.00 0.25 H new ATOM 0 HB3 LYS A 29 2.665 5.973 6.637 1.00 0.25 H new ATOM 0 HG2 LYS A 29 3.085 8.270 7.094 1.00 0.30 H new ATOM 0 HG3 LYS A 29 2.773 8.098 8.810 1.00 0.30 H new ATOM 0 HD2 LYS A 29 5.314 7.544 7.273 1.00 0.36 H new ATOM 0 HD3 LYS A 29 5.100 8.408 8.783 1.00 0.36 H new ATOM 0 HE2 LYS A 29 4.894 5.393 8.414 1.00 0.56 H new ATOM 0 HE3 LYS A 29 6.246 6.248 9.129 1.00 0.56 H new ATOM 0 HZ1 LYS A 29 5.201 5.985 11.056 1.00 1.71 H new ATOM 0 HZ2 LYS A 29 4.066 7.137 10.538 1.00 1.71 H new ATOM 0 HZ3 LYS A 29 3.760 5.482 10.311 1.00 1.71 H new ATOM 466 N ILE A 30 -0.235 6.208 5.970 1.00 0.17 N ATOM 467 CA ILE A 30 -1.024 6.793 4.901 1.00 0.17 C ATOM 468 C ILE A 30 -2.410 7.158 5.453 1.00 0.16 C ATOM 469 O ILE A 30 -2.865 8.275 5.216 1.00 0.17 O ATOM 470 CB ILE A 30 -1.146 5.869 3.651 1.00 0.19 C ATOM 471 CG1 ILE A 30 -1.744 6.654 2.479 1.00 0.81 C ATOM 472 CG2 ILE A 30 -1.989 4.643 3.952 1.00 0.76 C ATOM 473 CD1 ILE A 30 -1.731 5.896 1.168 1.00 0.92 C ATOM 0 H ILE A 30 -0.084 5.202 5.897 1.00 0.17 H new ATOM 0 HA ILE A 30 -0.508 7.688 4.554 1.00 0.17 H new ATOM 0 HB ILE A 30 -0.147 5.527 3.380 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -2.772 6.925 2.722 1.00 0.81 H new ATOM 0 HG13 ILE A 30 -1.190 7.584 2.356 1.00 0.81 H new ATOM 0 HG21 ILE A 30 -2.055 4.019 3.061 1.00 0.76 H new ATOM 0 HG22 ILE A 30 -1.529 4.074 4.760 1.00 0.76 H new ATOM 0 HG23 ILE A 30 -2.990 4.954 4.252 1.00 0.76 H new ATOM 0 HD11 ILE A 30 -2.170 6.515 0.385 1.00 0.92 H new ATOM 0 HD12 ILE A 30 -0.704 5.648 0.901 1.00 0.92 H new ATOM 0 HD13 ILE A 30 -2.310 4.979 1.272 1.00 0.92 H new ATOM 485 N GLN A 31 -3.110 6.245 6.181 1.00 0.17 N ATOM 486 CA GLN A 31 -4.410 6.653 6.755 1.00 0.19 C ATOM 487 C GLN A 31 -4.263 8.032 7.485 1.00 0.20 C ATOM 488 O GLN A 31 -5.146 8.872 7.369 1.00 0.22 O ATOM 489 CB GLN A 31 -5.064 5.515 7.686 1.00 0.22 C ATOM 490 CG GLN A 31 -6.050 6.028 8.791 1.00 0.32 C ATOM 491 CD GLN A 31 -5.345 6.820 9.878 1.00 1.09 C ATOM 492 OE1 GLN A 31 -4.098 6.461 10.162 1.00 1.33 O flip ATOM 493 NE2 GLN A 31 -5.919 7.740 10.460 1.00 2.22 N flip ATOM 0 H GLN A 31 -2.818 5.287 6.372 1.00 0.17 H new ATOM 0 HA GLN A 31 -5.117 6.782 5.936 1.00 0.19 H new ATOM 0 HB2 GLN A 31 -5.597 4.810 7.048 1.00 0.22 H new ATOM 0 HB3 GLN A 31 -4.260 4.961 8.171 1.00 0.22 H new ATOM 0 HG2 GLN A 31 -6.815 6.652 8.329 1.00 0.32 H new ATOM 0 HG3 GLN A 31 -6.562 5.177 9.240 1.00 0.32 H new ATOM 0 HE21 GLN A 31 -6.878 7.982 10.210 1.00 2.22 H new ATOM 0 HE22 GLN A 31 -5.436 8.260 11.192 1.00 2.22 H new ATOM 502 N ASP A 32 -3.172 8.276 8.254 1.00 0.20 N ATOM 503 CA ASP A 32 -2.978 9.576 8.903 1.00 0.22 C ATOM 504 C ASP A 32 -2.866 10.695 7.872 1.00 0.21 C ATOM 505 O ASP A 32 -3.453 11.766 8.031 1.00 0.22 O ATOM 506 CB ASP A 32 -1.723 9.550 9.784 1.00 0.23 C ATOM 507 CG ASP A 32 -1.832 8.548 10.917 1.00 0.25 C ATOM 508 OD1 ASP A 32 -2.597 8.808 11.868 1.00 0.27 O ATOM 509 OD2 ASP A 32 -1.151 7.503 10.853 1.00 0.36 O ATOM 0 H ASP A 32 -2.432 7.597 8.431 1.00 0.20 H new ATOM 0 HA ASP A 32 -3.850 9.772 9.527 1.00 0.22 H new ATOM 0 HB2 ASP A 32 -0.856 9.307 9.170 1.00 0.23 H new ATOM 0 HB3 ASP A 32 -1.552 10.544 10.197 1.00 0.23 H new ATOM 514 N LYS A 33 -2.106 10.429 6.814 1.00 0.19 N ATOM 515 CA LYS A 33 -1.875 11.456 5.757 1.00 0.19 C ATOM 516 C LYS A 33 -3.136 11.729 4.917 1.00 0.18 C ATOM 517 O LYS A 33 -3.606 12.867 4.884 1.00 0.19 O ATOM 518 CB LYS A 33 -0.677 11.096 4.816 1.00 0.22 C ATOM 519 CG LYS A 33 0.335 12.249 4.557 1.00 0.31 C ATOM 520 CD LYS A 33 1.130 12.083 3.235 1.00 0.39 C ATOM 521 CE LYS A 33 2.327 13.053 3.135 1.00 0.81 C ATOM 522 NZ LYS A 33 2.134 14.260 3.987 1.00 1.81 N ATOM 0 H LYS A 33 -1.641 9.536 6.651 1.00 0.19 H new ATOM 0 HA LYS A 33 -1.618 12.368 6.296 1.00 0.19 H new ATOM 0 HB2 LYS A 33 -0.138 10.252 5.247 1.00 0.22 H new ATOM 0 HB3 LYS A 33 -1.076 10.763 3.858 1.00 0.22 H new ATOM 0 HG2 LYS A 33 -0.203 13.197 4.533 1.00 0.31 H new ATOM 0 HG3 LYS A 33 1.036 12.302 5.390 1.00 0.31 H new ATOM 0 HD2 LYS A 33 1.491 11.057 3.159 1.00 0.39 H new ATOM 0 HD3 LYS A 33 0.461 12.249 2.390 1.00 0.39 H new ATOM 0 HE2 LYS A 33 3.239 12.537 3.436 1.00 0.81 H new ATOM 0 HE3 LYS A 33 2.462 13.358 2.097 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 2.849 14.975 3.743 1.00 1.81 H new ATOM 0 HZ2 LYS A 33 1.184 14.651 3.825 1.00 1.81 H new ATOM 0 HZ3 LYS A 33 2.234 13.998 4.988 1.00 1.81 H new ATOM 536 N GLU A 34 -3.691 10.718 4.239 1.00 0.17 N ATOM 537 CA GLU A 34 -4.877 10.964 3.382 1.00 0.18 C ATOM 538 C GLU A 34 -6.166 10.380 4.003 1.00 0.21 C ATOM 539 O GLU A 34 -7.261 10.793 3.617 1.00 0.24 O ATOM 540 CB GLU A 34 -4.670 10.406 1.928 1.00 0.22 C ATOM 541 CG GLU A 34 -5.812 10.674 0.921 1.00 0.65 C ATOM 542 CD GLU A 34 -5.756 12.085 0.368 1.00 1.79 C ATOM 543 OE1 GLU A 34 -4.948 12.331 -0.553 1.00 2.29 O ATOM 544 OE2 GLU A 34 -6.519 12.945 0.857 1.00 2.37 O ATOM 0 H GLU A 34 -3.360 9.753 4.257 1.00 0.17 H new ATOM 0 HA GLU A 34 -4.994 12.046 3.317 1.00 0.18 H new ATOM 0 HB2 GLU A 34 -3.752 10.834 1.525 1.00 0.22 H new ATOM 0 HB3 GLU A 34 -4.518 9.329 1.994 1.00 0.22 H new ATOM 0 HG2 GLU A 34 -5.748 9.959 0.100 1.00 0.65 H new ATOM 0 HG3 GLU A 34 -6.773 10.513 1.410 1.00 0.65 H new ATOM 551 N GLY A 35 -6.070 9.429 4.962 1.00 0.22 N ATOM 552 CA GLY A 35 -7.282 8.909 5.592 1.00 0.26 C ATOM 553 C GLY A 35 -7.875 7.586 5.021 1.00 0.29 C ATOM 554 O GLY A 35 -9.007 7.274 5.391 1.00 0.35 O ATOM 0 H GLY A 35 -5.196 9.026 5.299 1.00 0.22 H new ATOM 0 HA2 GLY A 35 -7.072 8.755 6.650 1.00 0.26 H new ATOM 0 HA3 GLY A 35 -8.052 9.678 5.528 1.00 0.26 H new ATOM 558 N ILE A 36 -7.198 6.773 4.140 1.00 0.27 N ATOM 559 CA ILE A 36 -7.861 5.525 3.684 1.00 0.32 C ATOM 560 C ILE A 36 -7.768 4.456 4.786 1.00 0.31 C ATOM 561 O ILE A 36 -6.672 4.129 5.240 1.00 0.26 O ATOM 562 CB ILE A 36 -7.290 4.950 2.326 1.00 0.34 C ATOM 563 CG1 ILE A 36 -8.266 3.981 1.707 1.00 0.42 C ATOM 564 CG2 ILE A 36 -5.939 4.237 2.498 1.00 0.30 C ATOM 565 CD1 ILE A 36 -7.883 3.604 0.297 1.00 0.95 C ATOM 0 H ILE A 36 -6.267 6.949 3.763 1.00 0.27 H new ATOM 0 HA ILE A 36 -8.901 5.786 3.487 1.00 0.32 H new ATOM 0 HB ILE A 36 -7.140 5.812 1.676 1.00 0.34 H new ATOM 0 HG12 ILE A 36 -8.319 3.081 2.320 1.00 0.42 H new ATOM 0 HG13 ILE A 36 -9.262 4.424 1.704 1.00 0.42 H new ATOM 0 HG21 ILE A 36 -5.599 3.864 1.532 1.00 0.30 H new ATOM 0 HG22 ILE A 36 -5.205 4.938 2.895 1.00 0.30 H new ATOM 0 HG23 ILE A 36 -6.054 3.402 3.189 1.00 0.30 H new ATOM 0 HD11 ILE A 36 -8.616 2.905 -0.105 1.00 0.95 H new ATOM 0 HD12 ILE A 36 -7.857 4.499 -0.325 1.00 0.95 H new ATOM 0 HD13 ILE A 36 -6.899 3.135 0.300 1.00 0.95 H new ATOM 577 N PRO A 37 -8.909 3.922 5.276 1.00 0.37 N ATOM 578 CA PRO A 37 -8.888 2.878 6.319 1.00 0.39 C ATOM 579 C PRO A 37 -8.040 1.683 5.852 1.00 0.36 C ATOM 580 O PRO A 37 -8.319 1.116 4.793 1.00 0.35 O ATOM 581 CB PRO A 37 -10.396 2.471 6.417 1.00 0.45 C ATOM 582 CG PRO A 37 -11.112 3.710 6.012 1.00 0.49 C ATOM 583 CD PRO A 37 -10.286 4.299 4.901 1.00 0.45 C ATOM 0 HA PRO A 37 -8.462 3.208 7.266 1.00 0.39 H new ATOM 0 HB2 PRO A 37 -10.631 1.636 5.756 1.00 0.45 H new ATOM 0 HB3 PRO A 37 -10.665 2.163 7.428 1.00 0.45 H new ATOM 0 HG2 PRO A 37 -12.124 3.487 5.674 1.00 0.49 H new ATOM 0 HG3 PRO A 37 -11.200 4.404 6.847 1.00 0.49 H new ATOM 0 HD2 PRO A 37 -10.566 3.891 3.930 1.00 0.45 H new ATOM 0 HD3 PRO A 37 -10.406 5.381 4.839 1.00 0.45 H new ATOM 591 N PRO A 38 -7.018 1.246 6.633 1.00 0.35 N ATOM 592 CA PRO A 38 -6.161 0.134 6.209 1.00 0.33 C ATOM 593 C PRO A 38 -6.939 -1.150 5.843 1.00 0.32 C ATOM 594 O PRO A 38 -6.595 -1.795 4.854 1.00 0.32 O ATOM 595 CB PRO A 38 -5.149 -0.078 7.386 1.00 0.34 C ATOM 596 CG PRO A 38 -5.820 0.642 8.600 1.00 0.36 C ATOM 597 CD PRO A 38 -6.624 1.796 7.949 1.00 0.38 C ATOM 0 HA PRO A 38 -5.649 0.375 5.278 1.00 0.33 H new ATOM 0 HB2 PRO A 38 -4.990 -1.137 7.589 1.00 0.34 H new ATOM 0 HB3 PRO A 38 -4.174 0.353 7.156 1.00 0.34 H new ATOM 0 HG2 PRO A 38 -6.470 -0.034 9.156 1.00 0.36 H new ATOM 0 HG3 PRO A 38 -5.076 1.019 9.302 1.00 0.36 H new ATOM 0 HD2 PRO A 38 -7.494 2.066 8.548 1.00 0.38 H new ATOM 0 HD3 PRO A 38 -6.019 2.696 7.842 1.00 0.38 H new ATOM 605 N ASP A 39 -7.970 -1.545 6.613 1.00 0.32 N ATOM 606 CA ASP A 39 -8.707 -2.772 6.282 1.00 0.35 C ATOM 607 C ASP A 39 -9.617 -2.596 5.065 1.00 0.37 C ATOM 608 O ASP A 39 -10.014 -3.580 4.440 1.00 0.40 O ATOM 609 CB ASP A 39 -9.537 -3.268 7.480 1.00 0.39 C ATOM 610 CG ASP A 39 -10.158 -4.626 7.219 1.00 0.45 C ATOM 611 OD1 ASP A 39 -11.291 -4.670 6.697 1.00 0.49 O ATOM 612 OD2 ASP A 39 -9.511 -5.646 7.539 1.00 0.47 O ATOM 0 H ASP A 39 -8.301 -1.050 7.441 1.00 0.32 H new ATOM 0 HA ASP A 39 -7.954 -3.520 6.034 1.00 0.35 H new ATOM 0 HB2 ASP A 39 -8.901 -3.324 8.363 1.00 0.39 H new ATOM 0 HB3 ASP A 39 -10.324 -2.546 7.699 1.00 0.39 H new ATOM 617 N GLN A 40 -9.949 -1.353 4.726 1.00 0.37 N ATOM 618 CA GLN A 40 -10.824 -1.093 3.577 1.00 0.40 C ATOM 619 C GLN A 40 -9.987 -0.650 2.369 1.00 0.37 C ATOM 620 O GLN A 40 -10.511 -0.143 1.378 1.00 0.37 O ATOM 621 CB GLN A 40 -11.879 -0.009 3.999 1.00 0.44 C ATOM 622 CG GLN A 40 -12.533 0.836 2.882 1.00 0.91 C ATOM 623 CD GLN A 40 -13.429 0.011 1.977 1.00 1.46 C ATOM 624 OE1 GLN A 40 -12.992 -0.508 0.953 1.00 1.94 O ATOM 625 NE2 GLN A 40 -14.696 -0.113 2.357 1.00 2.07 N ATOM 0 H GLN A 40 -9.633 -0.518 5.220 1.00 0.37 H new ATOM 0 HA GLN A 40 -11.354 -1.997 3.278 1.00 0.40 H new ATOM 0 HB2 GLN A 40 -12.675 -0.513 4.547 1.00 0.44 H new ATOM 0 HB3 GLN A 40 -11.395 0.675 4.696 1.00 0.44 H new ATOM 0 HG2 GLN A 40 -13.117 1.638 3.333 1.00 0.91 H new ATOM 0 HG3 GLN A 40 -11.753 1.307 2.284 1.00 0.91 H new ATOM 0 HE21 GLN A 40 -15.017 0.335 3.215 1.00 2.07 H new ATOM 0 HE22 GLN A 40 -15.348 -0.656 1.790 1.00 2.07 H new ATOM 634 N GLN A 41 -8.678 -0.880 2.441 1.00 0.35 N ATOM 635 CA GLN A 41 -7.785 -0.469 1.337 1.00 0.32 C ATOM 636 C GLN A 41 -6.904 -1.657 0.891 1.00 0.28 C ATOM 637 O GLN A 41 -6.357 -2.355 1.742 1.00 0.30 O ATOM 638 CB GLN A 41 -6.955 0.790 1.727 1.00 0.40 C ATOM 639 CG GLN A 41 -5.513 0.552 2.363 1.00 0.40 C ATOM 640 CD GLN A 41 -4.403 0.545 1.312 1.00 0.67 C ATOM 641 OE1 GLN A 41 -4.595 0.019 0.217 1.00 1.17 O ATOM 642 NE2 GLN A 41 -3.228 1.138 1.623 1.00 0.82 N ATOM 0 H GLN A 41 -8.212 -1.336 3.226 1.00 0.35 H new ATOM 0 HA GLN A 41 -8.390 -0.179 0.478 1.00 0.32 H new ATOM 0 HB2 GLN A 41 -6.832 1.402 0.833 1.00 0.40 H new ATOM 0 HB3 GLN A 41 -7.543 1.374 2.435 1.00 0.40 H new ATOM 0 HG2 GLN A 41 -5.310 1.332 3.096 1.00 0.40 H new ATOM 0 HG3 GLN A 41 -5.508 -0.397 2.898 1.00 0.40 H new ATOM 0 HE21 GLN A 41 -3.100 1.566 2.540 1.00 0.82 H new ATOM 0 HE22 GLN A 41 -2.470 1.158 0.940 1.00 0.82 H new ATOM 651 N ARG A 42 -6.765 -1.909 -0.429 1.00 0.24 N ATOM 652 CA ARG A 42 -5.996 -3.074 -0.886 1.00 0.22 C ATOM 653 C ARG A 42 -4.827 -2.688 -1.804 1.00 0.20 C ATOM 654 O ARG A 42 -4.995 -2.137 -2.884 1.00 0.21 O ATOM 655 CB ARG A 42 -6.939 -4.123 -1.598 1.00 0.23 C ATOM 656 CG ARG A 42 -6.198 -5.183 -2.487 1.00 0.26 C ATOM 657 CD ARG A 42 -5.814 -6.459 -1.715 1.00 0.53 C ATOM 658 NE ARG A 42 -6.989 -7.149 -1.189 1.00 0.74 N ATOM 659 CZ ARG A 42 -7.561 -8.192 -1.781 1.00 1.39 C ATOM 660 NH1 ARG A 42 -7.077 -8.661 -2.923 1.00 2.22 N ATOM 661 NH2 ARG A 42 -8.622 -8.768 -1.231 1.00 1.56 N ATOM 0 H ARG A 42 -7.164 -1.337 -1.173 1.00 0.24 H new ATOM 0 HA ARG A 42 -5.563 -3.533 0.003 1.00 0.22 H new ATOM 0 HB2 ARG A 42 -7.514 -4.648 -0.836 1.00 0.23 H new ATOM 0 HB3 ARG A 42 -7.653 -3.584 -2.221 1.00 0.23 H new ATOM 0 HG2 ARG A 42 -6.837 -5.453 -3.328 1.00 0.26 H new ATOM 0 HG3 ARG A 42 -5.297 -4.733 -2.903 1.00 0.26 H new ATOM 0 HD2 ARG A 42 -5.263 -7.130 -2.374 1.00 0.53 H new ATOM 0 HD3 ARG A 42 -5.147 -6.200 -0.893 1.00 0.53 H new ATOM 0 HE ARG A 42 -7.394 -6.810 -0.316 1.00 0.74 H new ATOM 0 HH11 ARG A 42 -6.262 -8.221 -3.351 1.00 2.22 H new ATOM 0 HH12 ARG A 42 -7.519 -9.462 -3.374 1.00 2.22 H new ATOM 0 HH21 ARG A 42 -8.999 -8.410 -0.353 1.00 1.56 H new ATOM 0 HH22 ARG A 42 -9.061 -9.569 -1.686 1.00 1.56 H new ATOM 675 N LEU A 43 -3.651 -3.057 -1.352 1.00 0.19 N ATOM 676 CA LEU A 43 -2.384 -2.806 -2.087 1.00 0.18 C ATOM 677 C LEU A 43 -2.032 -4.033 -2.930 1.00 0.18 C ATOM 678 O LEU A 43 -2.007 -5.153 -2.416 1.00 0.19 O ATOM 679 CB LEU A 43 -1.193 -2.464 -1.148 1.00 0.19 C ATOM 680 CG LEU A 43 -1.362 -1.203 -0.322 1.00 0.21 C ATOM 681 CD1 LEU A 43 -0.034 -0.839 0.298 1.00 0.26 C ATOM 682 CD2 LEU A 43 -1.881 -0.066 -1.180 1.00 0.19 C ATOM 0 H LEU A 43 -3.521 -3.542 -0.464 1.00 0.19 H new ATOM 0 HA LEU A 43 -2.550 -1.936 -2.722 1.00 0.18 H new ATOM 0 HB2 LEU A 43 -1.032 -3.303 -0.471 1.00 0.19 H new ATOM 0 HB3 LEU A 43 -0.292 -2.365 -1.753 1.00 0.19 H new ATOM 0 HG LEU A 43 -2.093 -1.383 0.467 1.00 0.21 H new ATOM 0 HD11 LEU A 43 -0.147 0.067 0.894 1.00 0.26 H new ATOM 0 HD12 LEU A 43 0.305 -1.654 0.938 1.00 0.26 H new ATOM 0 HD13 LEU A 43 0.700 -0.667 -0.489 1.00 0.26 H new ATOM 0 HD21 LEU A 43 -1.995 0.829 -0.568 1.00 0.19 H new ATOM 0 HD22 LEU A 43 -1.175 0.133 -1.986 1.00 0.19 H new ATOM 0 HD23 LEU A 43 -2.847 -0.341 -1.604 1.00 0.19 H new ATOM 694 N ILE A 44 -1.835 -3.820 -4.233 1.00 0.19 N ATOM 695 CA ILE A 44 -1.535 -4.916 -5.170 1.00 0.21 C ATOM 696 C ILE A 44 -0.230 -4.733 -5.991 1.00 0.25 C ATOM 697 O ILE A 44 0.145 -3.614 -6.336 1.00 0.26 O ATOM 698 CB ILE A 44 -2.741 -5.097 -6.134 1.00 0.23 C ATOM 699 CG1 ILE A 44 -2.435 -6.085 -7.273 1.00 0.47 C ATOM 700 CG2 ILE A 44 -3.181 -3.756 -6.707 1.00 0.39 C ATOM 701 CD1 ILE A 44 -3.198 -7.356 -7.087 1.00 0.63 C ATOM 0 H ILE A 44 -1.877 -2.898 -4.668 1.00 0.19 H new ATOM 0 HA ILE A 44 -1.370 -5.804 -4.560 1.00 0.21 H new ATOM 0 HB ILE A 44 -3.555 -5.518 -5.545 1.00 0.23 H new ATOM 0 HG12 ILE A 44 -2.695 -5.635 -8.231 1.00 0.47 H new ATOM 0 HG13 ILE A 44 -1.366 -6.297 -7.300 1.00 0.47 H new ATOM 0 HG21 ILE A 44 -4.026 -3.907 -7.379 1.00 0.39 H new ATOM 0 HG22 ILE A 44 -3.477 -3.093 -5.894 1.00 0.39 H new ATOM 0 HG23 ILE A 44 -2.355 -3.307 -7.259 1.00 0.39 H new ATOM 0 HD11 ILE A 44 -2.968 -8.041 -7.903 1.00 0.63 H new ATOM 0 HD12 ILE A 44 -2.917 -7.814 -6.138 1.00 0.63 H new ATOM 0 HD13 ILE A 44 -4.267 -7.142 -7.084 1.00 0.63 H new ATOM 713 N PHE A 45 0.446 -5.866 -6.299 1.00 0.28 N ATOM 714 CA PHE A 45 1.723 -5.861 -7.121 1.00 0.35 C ATOM 715 C PHE A 45 1.655 -6.982 -8.199 1.00 0.38 C ATOM 716 O PHE A 45 1.564 -8.159 -7.850 1.00 0.38 O ATOM 717 CB PHE A 45 3.041 -6.119 -6.249 1.00 0.40 C ATOM 718 CG PHE A 45 4.271 -6.602 -7.094 1.00 0.57 C ATOM 719 CD1 PHE A 45 5.049 -5.710 -7.873 1.00 0.64 C ATOM 720 CD2 PHE A 45 4.662 -7.950 -7.117 1.00 0.90 C ATOM 721 CE1 PHE A 45 6.141 -6.163 -8.612 1.00 0.76 C ATOM 722 CE2 PHE A 45 5.752 -8.384 -7.854 1.00 1.08 C ATOM 723 CZ PHE A 45 6.478 -7.450 -8.631 1.00 0.96 C ATOM 0 H PHE A 45 0.148 -6.796 -6.003 1.00 0.28 H new ATOM 0 HA PHE A 45 1.792 -4.867 -7.563 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.308 -5.199 -5.729 1.00 0.40 H new ATOM 0 HB3 PHE A 45 2.821 -6.865 -5.485 1.00 0.40 H new ATOM 0 HD1 PHE A 45 4.792 -4.661 -7.895 1.00 0.64 H new ATOM 0 HD2 PHE A 45 4.097 -8.670 -6.544 1.00 0.90 H new ATOM 0 HE1 PHE A 45 6.725 -5.455 -9.181 1.00 0.76 H new ATOM 0 HE2 PHE A 45 6.044 -9.423 -7.836 1.00 1.08 H new ATOM 0 HZ PHE A 45 7.306 -7.782 -9.240 1.00 0.96 H new ATOM 733 N ALA A 46 1.706 -6.621 -9.503 1.00 0.43 N ATOM 734 CA ALA A 46 1.664 -7.603 -10.601 1.00 0.47 C ATOM 735 C ALA A 46 0.597 -8.689 -10.415 1.00 0.43 C ATOM 736 O ALA A 46 0.906 -9.880 -10.462 1.00 0.45 O ATOM 737 CB ALA A 46 3.043 -8.243 -10.814 1.00 0.54 C ATOM 0 H ALA A 46 1.776 -5.653 -9.816 1.00 0.43 H new ATOM 0 HA ALA A 46 1.381 -7.042 -11.492 1.00 0.47 H new ATOM 0 HB1 ALA A 46 2.987 -8.964 -11.629 1.00 0.54 H new ATOM 0 HB2 ALA A 46 3.769 -7.469 -11.063 1.00 0.54 H new ATOM 0 HB3 ALA A 46 3.353 -8.751 -9.901 1.00 0.54 H new ATOM 743 N GLY A 47 -0.652 -8.280 -10.203 1.00 0.39 N ATOM 744 CA GLY A 47 -1.744 -9.260 -10.061 1.00 0.36 C ATOM 745 C GLY A 47 -1.694 -10.080 -8.768 1.00 0.31 C ATOM 746 O GLY A 47 -2.334 -11.130 -8.700 1.00 0.31 O ATOM 0 H GLY A 47 -0.936 -7.303 -10.126 1.00 0.39 H new ATOM 0 HA2 GLY A 47 -2.697 -8.733 -10.106 1.00 0.36 H new ATOM 0 HA3 GLY A 47 -1.717 -9.942 -10.911 1.00 0.36 H new ATOM 750 N LYS A 48 -0.956 -9.637 -7.733 1.00 0.30 N ATOM 751 CA LYS A 48 -0.938 -10.390 -6.452 1.00 0.27 C ATOM 752 C LYS A 48 -1.368 -9.454 -5.320 1.00 0.24 C ATOM 753 O LYS A 48 -1.048 -8.266 -5.329 1.00 0.23 O ATOM 754 CB LYS A 48 0.459 -11.009 -6.155 1.00 0.30 C ATOM 755 CG LYS A 48 0.907 -12.125 -7.145 1.00 0.35 C ATOM 756 CD LYS A 48 2.416 -12.392 -7.071 1.00 0.98 C ATOM 757 CE LYS A 48 2.841 -13.623 -7.891 1.00 1.07 C ATOM 758 NZ LYS A 48 1.826 -14.711 -7.821 1.00 1.14 N ATOM 0 H LYS A 48 -0.382 -8.794 -7.748 1.00 0.30 H new ATOM 0 HA LYS A 48 -1.637 -11.223 -6.531 1.00 0.27 H new ATOM 0 HB2 LYS A 48 1.203 -10.213 -6.168 1.00 0.30 H new ATOM 0 HB3 LYS A 48 0.450 -11.421 -5.146 1.00 0.30 H new ATOM 0 HG2 LYS A 48 0.366 -13.045 -6.923 1.00 0.35 H new ATOM 0 HG3 LYS A 48 0.640 -11.836 -8.161 1.00 0.35 H new ATOM 0 HD2 LYS A 48 2.954 -11.516 -7.433 1.00 0.98 H new ATOM 0 HD3 LYS A 48 2.705 -12.536 -6.030 1.00 0.98 H new ATOM 0 HE2 LYS A 48 2.992 -13.333 -8.931 1.00 1.07 H new ATOM 0 HE3 LYS A 48 3.797 -13.994 -7.522 1.00 1.07 H new ATOM 0 HZ1 LYS A 48 2.240 -15.596 -8.178 1.00 1.14 H new ATOM 0 HZ2 LYS A 48 1.525 -14.842 -6.834 1.00 1.14 H new ATOM 0 HZ3 LYS A 48 1.002 -14.455 -8.402 1.00 1.14 H new ATOM 772 N GLN A 49 -2.078 -10.003 -4.335 1.00 0.23 N ATOM 773 CA GLN A 49 -2.624 -9.211 -3.234 1.00 0.22 C ATOM 774 C GLN A 49 -1.688 -9.191 -2.026 1.00 0.21 C ATOM 775 O GLN A 49 -1.158 -10.215 -1.595 1.00 0.24 O ATOM 776 CB GLN A 49 -4.049 -9.727 -2.886 1.00 0.27 C ATOM 777 CG GLN A 49 -4.474 -9.650 -1.411 1.00 0.84 C ATOM 778 CD GLN A 49 -3.702 -10.605 -0.521 1.00 1.79 C ATOM 779 OE1 GLN A 49 -3.448 -10.311 0.646 1.00 2.45 O ATOM 780 NE2 GLN A 49 -3.330 -11.758 -1.066 1.00 2.51 N ATOM 0 H GLN A 49 -2.289 -10.999 -4.277 1.00 0.23 H new ATOM 0 HA GLN A 49 -2.708 -8.171 -3.550 1.00 0.22 H new ATOM 0 HB2 GLN A 49 -4.769 -9.160 -3.477 1.00 0.27 H new ATOM 0 HB3 GLN A 49 -4.121 -10.766 -3.206 1.00 0.27 H new ATOM 0 HG2 GLN A 49 -4.332 -8.631 -1.051 1.00 0.84 H new ATOM 0 HG3 GLN A 49 -5.539 -9.870 -1.333 1.00 0.84 H new ATOM 0 HE21 GLN A 49 -3.562 -11.961 -2.038 1.00 2.51 H new ATOM 0 HE22 GLN A 49 -2.812 -12.440 -0.512 1.00 2.51 H new ATOM 789 N LEU A 50 -1.491 -7.977 -1.514 1.00 0.18 N ATOM 790 CA LEU A 50 -0.570 -7.712 -0.401 1.00 0.18 C ATOM 791 C LEU A 50 -1.280 -7.940 0.934 1.00 0.18 C ATOM 792 O LEU A 50 -2.380 -7.435 1.154 1.00 0.18 O ATOM 793 CB LEU A 50 -0.016 -6.235 -0.478 1.00 0.20 C ATOM 794 CG LEU A 50 0.898 -5.882 -1.700 1.00 0.29 C ATOM 795 CD1 LEU A 50 2.304 -6.355 -1.466 1.00 0.84 C ATOM 796 CD2 LEU A 50 0.399 -6.529 -2.965 1.00 0.77 C ATOM 0 H LEU A 50 -1.966 -7.143 -1.859 1.00 0.18 H new ATOM 0 HA LEU A 50 0.272 -8.400 -0.477 1.00 0.18 H new ATOM 0 HB2 LEU A 50 -0.867 -5.554 -0.483 1.00 0.20 H new ATOM 0 HB3 LEU A 50 0.546 -6.036 0.434 1.00 0.20 H new ATOM 0 HG LEU A 50 0.874 -4.798 -1.807 1.00 0.29 H new ATOM 0 HD11 LEU A 50 2.922 -6.100 -2.327 1.00 0.84 H new ATOM 0 HD12 LEU A 50 2.706 -5.873 -0.575 1.00 0.84 H new ATOM 0 HD13 LEU A 50 2.306 -7.436 -1.326 1.00 0.84 H new ATOM 0 HD21 LEU A 50 1.056 -6.263 -3.793 1.00 0.77 H new ATOM 0 HD22 LEU A 50 0.391 -7.612 -2.841 1.00 0.77 H new ATOM 0 HD23 LEU A 50 -0.612 -6.181 -3.178 1.00 0.77 H new ATOM 808 N GLU A 51 -0.644 -8.703 1.822 1.00 0.17 N ATOM 809 CA GLU A 51 -1.217 -8.997 3.120 1.00 0.17 C ATOM 810 C GLU A 51 -0.545 -8.134 4.169 1.00 0.17 C ATOM 811 O GLU A 51 0.675 -8.127 4.313 1.00 0.18 O ATOM 812 CB GLU A 51 -1.029 -10.486 3.530 1.00 0.17 C ATOM 813 CG GLU A 51 -2.190 -11.430 3.206 1.00 0.67 C ATOM 814 CD GLU A 51 -3.501 -10.965 3.811 1.00 1.19 C ATOM 815 OE1 GLU A 51 -3.674 -11.106 5.039 1.00 1.45 O ATOM 816 OE2 GLU A 51 -4.356 -10.458 3.055 1.00 1.49 O ATOM 0 H GLU A 51 0.270 -9.126 1.659 1.00 0.17 H new ATOM 0 HA GLU A 51 -2.285 -8.791 3.053 1.00 0.17 H new ATOM 0 HB2 GLU A 51 -0.132 -10.865 3.040 1.00 0.17 H new ATOM 0 HB3 GLU A 51 -0.846 -10.525 4.604 1.00 0.17 H new ATOM 0 HG2 GLU A 51 -2.300 -11.508 2.124 1.00 0.67 H new ATOM 0 HG3 GLU A 51 -1.957 -12.428 3.576 1.00 0.67 H new ATOM 823 N ASP A 52 -1.374 -7.386 4.859 1.00 0.19 N ATOM 824 CA ASP A 52 -0.947 -6.485 5.920 1.00 0.23 C ATOM 825 C ASP A 52 0.133 -7.103 6.809 1.00 0.24 C ATOM 826 O ASP A 52 0.918 -6.383 7.418 1.00 0.30 O ATOM 827 CB ASP A 52 -2.157 -6.086 6.779 1.00 0.26 C ATOM 828 CG ASP A 52 -3.201 -5.326 5.985 1.00 0.29 C ATOM 829 OD1 ASP A 52 -3.932 -5.967 5.201 1.00 0.72 O ATOM 830 OD2 ASP A 52 -3.288 -4.091 6.148 1.00 0.84 O ATOM 0 H ASP A 52 -2.382 -7.382 4.701 1.00 0.19 H new ATOM 0 HA ASP A 52 -0.515 -5.604 5.445 1.00 0.23 H new ATOM 0 HB2 ASP A 52 -2.609 -6.982 7.205 1.00 0.26 H new ATOM 0 HB3 ASP A 52 -1.820 -5.471 7.614 1.00 0.26 H new ATOM 835 N GLY A 53 0.162 -8.435 6.890 1.00 0.20 N ATOM 836 CA GLY A 53 1.146 -9.097 7.752 1.00 0.22 C ATOM 837 C GLY A 53 2.460 -9.567 7.061 1.00 0.25 C ATOM 838 O GLY A 53 3.391 -9.922 7.786 1.00 0.28 O ATOM 0 H GLY A 53 -0.465 -9.062 6.386 1.00 0.20 H new ATOM 0 HA2 GLY A 53 1.409 -8.413 8.559 1.00 0.22 H new ATOM 0 HA3 GLY A 53 0.671 -9.964 8.211 1.00 0.22 H new ATOM 842 N ARG A 54 2.601 -9.593 5.696 1.00 0.27 N ATOM 843 CA ARG A 54 3.904 -10.065 5.121 1.00 0.32 C ATOM 844 C ARG A 54 4.749 -8.803 4.859 1.00 0.32 C ATOM 845 O ARG A 54 4.176 -7.727 4.688 1.00 0.31 O ATOM 846 CB ARG A 54 3.697 -10.870 3.724 1.00 0.37 C ATOM 847 CG ARG A 54 4.239 -12.420 3.608 1.00 0.96 C ATOM 848 CD ARG A 54 5.804 -12.623 3.401 1.00 1.95 C ATOM 849 NE ARG A 54 6.574 -11.790 4.318 1.00 2.48 N ATOM 850 CZ ARG A 54 7.648 -12.215 4.979 1.00 3.39 C ATOM 851 NH1 ARG A 54 8.074 -13.463 4.832 1.00 3.81 N ATOM 852 NH2 ARG A 54 8.298 -11.391 5.790 1.00 3.98 N ATOM 0 H ARG A 54 1.889 -9.316 5.020 1.00 0.27 H new ATOM 0 HA ARG A 54 4.386 -10.752 5.817 1.00 0.32 H new ATOM 0 HB2 ARG A 54 2.630 -10.877 3.504 1.00 0.37 H new ATOM 0 HB3 ARG A 54 4.181 -10.292 2.937 1.00 0.37 H new ATOM 0 HG2 ARG A 54 3.945 -12.951 4.514 1.00 0.96 H new ATOM 0 HG3 ARG A 54 3.722 -12.899 2.776 1.00 0.96 H new ATOM 0 HD2 ARG A 54 6.060 -13.671 3.556 1.00 1.95 H new ATOM 0 HD3 ARG A 54 6.071 -12.379 2.373 1.00 1.95 H new ATOM 0 HE ARG A 54 6.272 -10.826 4.461 1.00 2.48 H new ATOM 0 HH11 ARG A 54 7.578 -14.101 4.210 1.00 3.81 H new ATOM 0 HH12 ARG A 54 8.898 -13.784 5.341 1.00 3.81 H new ATOM 0 HH21 ARG A 54 7.975 -10.431 5.907 1.00 3.98 H new ATOM 0 HH22 ARG A 54 9.121 -11.718 6.296 1.00 3.98 H new ATOM 866 N THR A 55 6.091 -8.893 4.822 1.00 0.35 N ATOM 867 CA THR A 55 6.872 -7.652 4.561 1.00 0.38 C ATOM 868 C THR A 55 7.140 -7.457 3.060 1.00 0.42 C ATOM 869 O THR A 55 7.178 -8.417 2.291 1.00 0.44 O ATOM 870 CB THR A 55 8.210 -7.558 5.348 1.00 0.44 C ATOM 871 OG1 THR A 55 9.114 -8.573 4.921 1.00 0.81 O ATOM 872 CG2 THR A 55 7.963 -7.712 6.836 1.00 0.65 C ATOM 0 H THR A 55 6.635 -9.745 4.958 1.00 0.35 H new ATOM 0 HA THR A 55 6.236 -6.847 4.929 1.00 0.38 H new ATOM 0 HB THR A 55 8.646 -6.578 5.151 1.00 0.44 H new ATOM 0 HG1 THR A 55 9.951 -8.498 5.425 1.00 0.81 H new ATOM 0 HG21 THR A 55 8.910 -7.644 7.371 1.00 0.65 H new ATOM 0 HG22 THR A 55 7.295 -6.921 7.178 1.00 0.65 H new ATOM 0 HG23 THR A 55 7.506 -8.682 7.030 1.00 0.65 H new ATOM 880 N LEU A 56 7.327 -6.190 2.667 1.00 0.43 N ATOM 881 CA LEU A 56 7.552 -5.852 1.249 1.00 0.49 C ATOM 882 C LEU A 56 8.805 -6.548 0.691 1.00 0.53 C ATOM 883 O LEU A 56 8.976 -6.603 -0.528 1.00 0.59 O ATOM 884 CB LEU A 56 7.564 -4.304 0.960 1.00 0.51 C ATOM 885 CG LEU A 56 7.062 -3.367 2.095 1.00 0.51 C ATOM 886 CD1 LEU A 56 8.208 -2.885 2.987 1.00 0.50 C ATOM 887 CD2 LEU A 56 6.350 -2.106 1.559 1.00 0.79 C ATOM 0 H LEU A 56 7.328 -5.389 3.299 1.00 0.43 H new ATOM 0 HA LEU A 56 6.687 -6.241 0.713 1.00 0.49 H new ATOM 0 HB2 LEU A 56 8.585 -4.015 0.709 1.00 0.51 H new ATOM 0 HB3 LEU A 56 6.954 -4.120 0.075 1.00 0.51 H new ATOM 0 HG LEU A 56 6.359 -3.976 2.664 1.00 0.51 H new ATOM 0 HD11 LEU A 56 7.813 -2.233 3.766 1.00 0.50 H new ATOM 0 HD12 LEU A 56 8.698 -3.744 3.446 1.00 0.50 H new ATOM 0 HD13 LEU A 56 8.931 -2.334 2.385 1.00 0.50 H new ATOM 0 HD21 LEU A 56 6.022 -1.490 2.396 1.00 0.79 H new ATOM 0 HD22 LEU A 56 7.040 -1.535 0.937 1.00 0.79 H new ATOM 0 HD23 LEU A 56 5.485 -2.401 0.965 1.00 0.79 H new ATOM 899 N SER A 57 9.688 -7.077 1.556 1.00 0.54 N ATOM 900 CA SER A 57 10.893 -7.753 1.063 1.00 0.63 C ATOM 901 C SER A 57 10.509 -9.012 0.282 1.00 0.73 C ATOM 902 O SER A 57 11.031 -9.263 -0.814 1.00 0.79 O ATOM 903 CB SER A 57 11.918 -8.080 2.190 1.00 0.71 C ATOM 904 OG SER A 57 13.241 -7.971 1.693 1.00 1.71 O ATOM 0 H SER A 57 9.593 -7.050 2.571 1.00 0.54 H new ATOM 0 HA SER A 57 11.398 -7.056 0.394 1.00 0.63 H new ATOM 0 HB2 SER A 57 11.779 -7.397 3.028 1.00 0.71 H new ATOM 0 HB3 SER A 57 11.745 -9.088 2.568 1.00 0.71 H new ATOM 0 HG SER A 57 13.877 -8.177 2.409 1.00 1.71 H new ATOM 910 N ASP A 58 9.539 -9.769 0.806 1.00 0.77 N ATOM 911 CA ASP A 58 9.159 -11.024 0.162 1.00 0.87 C ATOM 912 C ASP A 58 8.571 -10.741 -1.206 1.00 0.87 C ATOM 913 O ASP A 58 8.647 -11.582 -2.104 1.00 0.92 O ATOM 914 CB ASP A 58 8.139 -11.830 1.013 1.00 0.93 C ATOM 915 CG ASP A 58 8.690 -13.182 1.425 1.00 1.06 C ATOM 916 OD1 ASP A 58 9.421 -13.242 2.436 1.00 1.11 O ATOM 917 OD2 ASP A 58 8.393 -14.179 0.734 1.00 1.15 O ATOM 0 H ASP A 58 9.017 -9.541 1.652 1.00 0.77 H new ATOM 0 HA ASP A 58 10.060 -11.629 0.063 1.00 0.87 H new ATOM 0 HB2 ASP A 58 7.877 -11.258 1.903 1.00 0.93 H new ATOM 0 HB3 ASP A 58 7.221 -11.971 0.442 1.00 0.93 H new ATOM 922 N TYR A 59 7.984 -9.564 -1.375 1.00 0.84 N ATOM 923 CA TYR A 59 7.441 -9.200 -2.666 1.00 0.84 C ATOM 924 C TYR A 59 8.446 -8.348 -3.455 1.00 0.82 C ATOM 925 O TYR A 59 8.046 -7.368 -4.062 1.00 0.80 O ATOM 926 CB TYR A 59 6.079 -8.473 -2.543 1.00 0.88 C ATOM 927 CG TYR A 59 4.930 -9.412 -2.624 1.00 0.80 C ATOM 928 CD1 TYR A 59 4.788 -10.317 -3.672 1.00 1.19 C ATOM 929 CD2 TYR A 59 3.977 -9.369 -1.660 1.00 0.66 C ATOM 930 CE1 TYR A 59 3.697 -11.158 -3.733 1.00 1.47 C ATOM 931 CE2 TYR A 59 2.894 -10.195 -1.705 1.00 0.95 C ATOM 932 CZ TYR A 59 2.747 -11.092 -2.741 1.00 1.36 C ATOM 933 OH TYR A 59 1.650 -11.922 -2.783 1.00 1.77 O ATOM 0 H TYR A 59 7.875 -8.859 -0.646 1.00 0.84 H new ATOM 0 HA TYR A 59 7.261 -10.125 -3.214 1.00 0.84 H new ATOM 0 HB2 TYR A 59 6.040 -7.936 -1.595 1.00 0.88 H new ATOM 0 HB3 TYR A 59 5.994 -7.729 -3.335 1.00 0.88 H new ATOM 0 HD1 TYR A 59 5.540 -10.361 -4.446 1.00 1.19 H new ATOM 0 HD2 TYR A 59 4.078 -8.669 -0.844 1.00 0.66 H new ATOM 0 HE1 TYR A 59 3.590 -11.858 -4.548 1.00 1.47 H new ATOM 0 HE2 TYR A 59 2.148 -10.146 -0.926 1.00 0.95 H new ATOM 0 HH TYR A 59 1.078 -11.748 -2.007 1.00 1.77 H new ATOM 943 N ASN A 60 9.710 -8.837 -3.529 1.00 0.84 N ATOM 944 CA ASN A 60 10.854 -8.189 -4.285 1.00 0.84 C ATOM 945 C ASN A 60 10.670 -6.739 -4.817 1.00 0.76 C ATOM 946 O ASN A 60 11.466 -6.303 -5.643 1.00 0.80 O ATOM 947 CB ASN A 60 11.172 -9.028 -5.551 1.00 0.95 C ATOM 948 CG ASN A 60 9.925 -9.211 -6.459 1.00 1.01 C ATOM 949 OD1 ASN A 60 9.088 -8.152 -6.716 1.00 1.12 O flip ATOM 950 ND2 ASN A 60 9.708 -10.316 -6.957 1.00 0.96 N flip ATOM 0 H ASN A 60 9.985 -9.703 -3.065 1.00 0.84 H new ATOM 0 HA ASN A 60 11.629 -8.148 -3.520 1.00 0.84 H new ATOM 0 HB2 ASN A 60 11.965 -8.541 -6.119 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.549 -10.006 -5.252 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.335 -11.096 -6.760 1.00 0.96 H new ATOM 0 HD22 ASN A 60 8.901 -10.451 -7.566 1.00 0.96 H new ATOM 957 N ILE A 61 9.661 -6.006 -4.387 1.00 0.68 N ATOM 958 CA ILE A 61 9.451 -4.643 -4.895 1.00 0.63 C ATOM 959 C ILE A 61 10.654 -3.766 -4.530 1.00 0.50 C ATOM 960 O ILE A 61 11.047 -3.711 -3.364 1.00 0.42 O ATOM 961 CB ILE A 61 8.159 -4.016 -4.289 1.00 0.59 C ATOM 962 CG1 ILE A 61 6.906 -4.663 -4.909 1.00 0.84 C ATOM 963 CG2 ILE A 61 8.115 -2.525 -4.532 1.00 0.61 C ATOM 964 CD1 ILE A 61 5.583 -4.039 -4.476 1.00 0.92 C ATOM 0 H ILE A 61 8.977 -6.316 -3.697 1.00 0.68 H new ATOM 0 HA ILE A 61 9.341 -4.695 -5.978 1.00 0.63 H new ATOM 0 HB ILE A 61 8.174 -4.201 -3.215 1.00 0.59 H new ATOM 0 HG12 ILE A 61 6.982 -4.602 -5.995 1.00 0.84 H new ATOM 0 HG13 ILE A 61 6.895 -5.722 -4.649 1.00 0.84 H new ATOM 0 HG21 ILE A 61 7.204 -2.113 -4.099 1.00 0.61 H new ATOM 0 HG22 ILE A 61 8.982 -2.055 -4.068 1.00 0.61 H new ATOM 0 HG23 ILE A 61 8.128 -2.331 -5.604 1.00 0.61 H new ATOM 0 HD11 ILE A 61 4.758 -4.560 -4.963 1.00 0.92 H new ATOM 0 HD12 ILE A 61 5.477 -4.124 -3.394 1.00 0.92 H new ATOM 0 HD13 ILE A 61 5.566 -2.987 -4.761 1.00 0.92 H new ATOM 976 N GLN A 62 11.245 -3.077 -5.519 1.00 0.51 N ATOM 977 CA GLN A 62 12.427 -2.224 -5.241 1.00 0.44 C ATOM 978 C GLN A 62 12.018 -0.754 -5.055 1.00 0.31 C ATOM 979 O GLN A 62 10.853 -0.389 -5.182 1.00 0.29 O ATOM 980 CB GLN A 62 13.510 -2.298 -6.393 1.00 0.56 C ATOM 981 CG GLN A 62 14.328 -3.619 -6.501 1.00 1.16 C ATOM 982 CD GLN A 62 13.464 -4.813 -6.841 1.00 1.77 C ATOM 983 OE1 GLN A 62 12.427 -4.680 -7.492 1.00 2.24 O ATOM 984 NE2 GLN A 62 13.894 -5.993 -6.409 1.00 2.50 N ATOM 0 H GLN A 62 10.941 -3.087 -6.493 1.00 0.51 H new ATOM 0 HA GLN A 62 12.865 -2.612 -4.321 1.00 0.44 H new ATOM 0 HB2 GLN A 62 13.006 -2.131 -7.345 1.00 0.56 H new ATOM 0 HB3 GLN A 62 14.211 -1.474 -6.255 1.00 0.56 H new ATOM 0 HG2 GLN A 62 15.098 -3.504 -7.264 1.00 1.16 H new ATOM 0 HG3 GLN A 62 14.840 -3.803 -5.556 1.00 1.16 H new ATOM 0 HE21 GLN A 62 14.759 -6.055 -5.873 1.00 2.50 H new ATOM 0 HE22 GLN A 62 13.359 -6.837 -6.614 1.00 2.50 H new ATOM 993 N LYS A 63 13.011 0.063 -4.720 1.00 0.30 N ATOM 994 CA LYS A 63 12.834 1.509 -4.516 1.00 0.24 C ATOM 995 C LYS A 63 12.087 2.209 -5.665 1.00 0.21 C ATOM 996 O LYS A 63 12.337 1.946 -6.841 1.00 0.24 O ATOM 997 CB LYS A 63 14.206 2.193 -4.326 1.00 0.34 C ATOM 998 CG LYS A 63 15.290 1.270 -3.791 1.00 1.31 C ATOM 999 CD LYS A 63 16.609 2.006 -3.609 1.00 1.67 C ATOM 1000 CE LYS A 63 17.734 1.053 -3.236 1.00 2.63 C ATOM 1001 NZ LYS A 63 19.022 1.769 -3.024 1.00 2.96 N ATOM 0 H LYS A 63 13.970 -0.255 -4.580 1.00 0.30 H new ATOM 0 HA LYS A 63 12.220 1.609 -3.621 1.00 0.24 H new ATOM 0 HB2 LYS A 63 14.532 2.602 -5.282 1.00 0.34 H new ATOM 0 HB3 LYS A 63 14.089 3.034 -3.642 1.00 0.34 H new ATOM 0 HG2 LYS A 63 14.973 0.849 -2.837 1.00 1.31 H new ATOM 0 HG3 LYS A 63 15.430 0.435 -4.477 1.00 1.31 H new ATOM 0 HD2 LYS A 63 16.865 2.529 -4.530 1.00 1.67 H new ATOM 0 HD3 LYS A 63 16.500 2.763 -2.832 1.00 1.67 H new ATOM 0 HE2 LYS A 63 17.466 0.512 -2.328 1.00 2.63 H new ATOM 0 HE3 LYS A 63 17.857 0.311 -4.025 1.00 2.63 H new ATOM 0 HZ1 LYS A 63 19.763 1.084 -2.772 1.00 2.96 H new ATOM 0 HZ2 LYS A 63 19.292 2.264 -3.898 1.00 2.96 H new ATOM 0 HZ3 LYS A 63 18.913 2.460 -2.254 1.00 2.96 H new ATOM 1015 N GLU A 64 11.158 3.097 -5.286 1.00 0.19 N ATOM 1016 CA GLU A 64 10.394 3.931 -6.243 1.00 0.21 C ATOM 1017 C GLU A 64 9.341 3.149 -7.056 1.00 0.24 C ATOM 1018 O GLU A 64 9.028 3.530 -8.184 1.00 0.31 O ATOM 1019 CB GLU A 64 11.356 4.706 -7.206 1.00 0.25 C ATOM 1020 CG GLU A 64 10.681 5.851 -7.988 1.00 0.30 C ATOM 1021 CD GLU A 64 9.818 6.729 -7.103 1.00 1.40 C ATOM 1022 OE1 GLU A 64 8.635 6.386 -6.899 1.00 2.25 O ATOM 1023 OE2 GLU A 64 10.328 7.759 -6.613 1.00 1.59 O ATOM 0 H GLU A 64 10.910 3.262 -4.310 1.00 0.19 H new ATOM 0 HA GLU A 64 9.840 4.642 -5.630 1.00 0.21 H new ATOM 0 HB2 GLU A 64 12.181 5.116 -6.624 1.00 0.25 H new ATOM 0 HB3 GLU A 64 11.786 4.000 -7.917 1.00 0.25 H new ATOM 0 HG2 GLU A 64 11.447 6.463 -8.464 1.00 0.30 H new ATOM 0 HG3 GLU A 64 10.068 5.430 -8.785 1.00 0.30 H new ATOM 1030 N SER A 65 8.790 2.061 -6.506 1.00 0.24 N ATOM 1031 CA SER A 65 7.760 1.283 -7.253 1.00 0.28 C ATOM 1032 C SER A 65 6.348 1.835 -6.964 1.00 0.20 C ATOM 1033 O SER A 65 6.096 2.322 -5.854 1.00 0.17 O ATOM 1034 CB SER A 65 7.832 -0.224 -6.851 1.00 0.41 C ATOM 1035 OG SER A 65 9.173 -0.672 -6.852 1.00 1.30 O ATOM 0 H SER A 65 9.020 1.698 -5.581 1.00 0.24 H new ATOM 0 HA SER A 65 7.961 1.380 -8.320 1.00 0.28 H new ATOM 0 HB2 SER A 65 7.396 -0.364 -5.862 1.00 0.41 H new ATOM 0 HB3 SER A 65 7.242 -0.821 -7.547 1.00 0.41 H new ATOM 0 HG SER A 65 9.538 -0.613 -5.945 1.00 1.30 H new ATOM 1041 N THR A 66 5.422 1.794 -7.946 1.00 0.23 N ATOM 1042 CA THR A 66 4.046 2.246 -7.685 1.00 0.19 C ATOM 1043 C THR A 66 3.058 1.062 -7.575 1.00 0.18 C ATOM 1044 O THR A 66 2.923 0.261 -8.500 1.00 0.23 O ATOM 1045 CB THR A 66 3.543 3.215 -8.789 1.00 0.25 C ATOM 1046 OG1 THR A 66 4.308 4.424 -8.763 1.00 0.25 O ATOM 1047 CG2 THR A 66 2.072 3.554 -8.580 1.00 0.33 C ATOM 0 H THR A 66 5.596 1.464 -8.895 1.00 0.23 H new ATOM 0 HA THR A 66 4.079 2.771 -6.730 1.00 0.19 H new ATOM 0 HB THR A 66 3.662 2.721 -9.754 1.00 0.25 H new ATOM 0 HG1 THR A 66 3.986 5.030 -9.463 1.00 0.25 H new ATOM 0 HG21 THR A 66 1.740 4.234 -9.365 1.00 0.33 H new ATOM 0 HG22 THR A 66 1.479 2.640 -8.617 1.00 0.33 H new ATOM 0 HG23 THR A 66 1.943 4.031 -7.608 1.00 0.33 H new ATOM 1055 N LEU A 67 2.374 0.973 -6.424 1.00 0.17 N ATOM 1056 CA LEU A 67 1.359 -0.065 -6.163 1.00 0.20 C ATOM 1057 C LEU A 67 -0.060 0.518 -6.314 1.00 0.20 C ATOM 1058 O LEU A 67 -0.261 1.719 -6.134 1.00 0.19 O ATOM 1059 CB LEU A 67 1.580 -0.601 -4.727 1.00 0.22 C ATOM 1060 CG LEU A 67 2.755 -1.576 -4.635 1.00 0.24 C ATOM 1061 CD1 LEU A 67 3.773 -1.113 -3.600 1.00 0.30 C ATOM 1062 CD2 LEU A 67 2.300 -2.992 -4.307 1.00 0.31 C ATOM 0 H LEU A 67 2.508 1.619 -5.646 1.00 0.17 H new ATOM 0 HA LEU A 67 1.458 -0.877 -6.883 1.00 0.20 H new ATOM 0 HB2 LEU A 67 1.756 0.238 -4.054 1.00 0.22 H new ATOM 0 HB3 LEU A 67 0.672 -1.099 -4.386 1.00 0.22 H new ATOM 0 HG LEU A 67 3.225 -1.590 -5.618 1.00 0.24 H new ATOM 0 HD11 LEU A 67 4.597 -1.825 -3.556 1.00 0.30 H new ATOM 0 HD12 LEU A 67 4.156 -0.132 -3.880 1.00 0.30 H new ATOM 0 HD13 LEU A 67 3.295 -1.050 -2.622 1.00 0.30 H new ATOM 0 HD21 LEU A 67 3.168 -3.649 -4.252 1.00 0.31 H new ATOM 0 HD22 LEU A 67 1.781 -2.995 -3.348 1.00 0.31 H new ATOM 0 HD23 LEU A 67 1.625 -3.347 -5.086 1.00 0.31 H new ATOM 1074 N HIS A 68 -1.039 -0.339 -6.646 1.00 0.21 N ATOM 1075 CA HIS A 68 -2.439 0.127 -6.852 1.00 0.21 C ATOM 1076 C HIS A 68 -3.291 -0.150 -5.594 1.00 0.20 C ATOM 1077 O HIS A 68 -3.412 -1.300 -5.171 1.00 0.20 O ATOM 1078 CB HIS A 68 -3.111 -0.533 -8.118 1.00 0.22 C ATOM 1079 CG HIS A 68 -3.563 0.485 -9.121 1.00 0.24 C ATOM 1080 ND1 HIS A 68 -4.890 0.795 -9.332 1.00 0.86 N ATOM 1081 CD2 HIS A 68 -2.857 1.263 -9.975 1.00 0.92 C ATOM 1082 CE1 HIS A 68 -4.981 1.717 -10.274 1.00 0.62 C ATOM 1083 NE2 HIS A 68 -3.761 2.019 -10.680 1.00 0.56 N ATOM 0 H HIS A 68 -0.902 -1.341 -6.778 1.00 0.21 H new ATOM 0 HA HIS A 68 -2.394 1.201 -7.030 1.00 0.21 H new ATOM 0 HB2 HIS A 68 -2.402 -1.213 -8.589 1.00 0.22 H new ATOM 0 HB3 HIS A 68 -3.965 -1.132 -7.802 1.00 0.22 H new ATOM 0 HD2 HIS A 68 -1.783 1.285 -10.082 1.00 0.92 H new ATOM 0 HE1 HIS A 68 -5.897 2.150 -10.648 1.00 0.62 H new ATOM 0 HE2 HIS A 68 -3.528 2.703 -11.400 1.00 0.56 H new ATOM 1092 N SER A 69 -3.845 0.901 -4.971 1.00 0.21 N ATOM 1093 CA SER A 69 -4.699 0.712 -3.763 1.00 0.21 C ATOM 1094 C SER A 69 -6.152 0.545 -4.200 1.00 0.22 C ATOM 1095 O SER A 69 -6.680 1.398 -4.914 1.00 0.24 O ATOM 1096 CB SER A 69 -4.597 1.908 -2.780 1.00 0.23 C ATOM 1097 OG SER A 69 -5.239 1.597 -1.558 1.00 0.26 O ATOM 0 H SER A 69 -3.729 1.871 -5.265 1.00 0.21 H new ATOM 0 HA SER A 69 -4.345 -0.177 -3.241 1.00 0.21 H new ATOM 0 HB2 SER A 69 -3.550 2.149 -2.597 1.00 0.23 H new ATOM 0 HB3 SER A 69 -5.054 2.792 -3.224 1.00 0.23 H new ATOM 0 HG SER A 69 -4.854 0.776 -1.186 1.00 0.26 H new ATOM 1103 N VAL A 70 -6.809 -0.545 -3.783 1.00 0.23 N ATOM 1104 CA VAL A 70 -8.212 -0.752 -4.213 1.00 0.27 C ATOM 1105 C VAL A 70 -9.146 -0.966 -3.015 1.00 0.29 C ATOM 1106 O VAL A 70 -8.737 -1.474 -1.975 1.00 0.27 O ATOM 1107 CB VAL A 70 -8.341 -1.949 -5.220 1.00 0.32 C ATOM 1108 CG1 VAL A 70 -7.502 -3.126 -4.762 1.00 0.89 C ATOM 1109 CG2 VAL A 70 -9.795 -2.374 -5.381 1.00 0.99 C ATOM 0 H VAL A 70 -6.422 -1.269 -3.178 1.00 0.23 H new ATOM 0 HA VAL A 70 -8.518 0.160 -4.727 1.00 0.27 H new ATOM 0 HB VAL A 70 -7.972 -1.611 -6.188 1.00 0.32 H new ATOM 0 HG11 VAL A 70 -7.605 -3.945 -5.474 1.00 0.89 H new ATOM 0 HG12 VAL A 70 -6.456 -2.826 -4.703 1.00 0.89 H new ATOM 0 HG13 VAL A 70 -7.841 -3.454 -3.779 1.00 0.89 H new ATOM 0 HG21 VAL A 70 -9.856 -3.205 -6.084 1.00 0.99 H new ATOM 0 HG22 VAL A 70 -10.192 -2.686 -4.415 1.00 0.99 H new ATOM 0 HG23 VAL A 70 -10.379 -1.535 -5.759 1.00 0.99 H new ATOM 1119 N LEU A 71 -10.415 -0.581 -3.184 1.00 0.36 N ATOM 1120 CA LEU A 71 -11.415 -0.713 -2.089 1.00 0.41 C ATOM 1121 C LEU A 71 -12.182 -2.032 -2.191 1.00 0.48 C ATOM 1122 O LEU A 71 -12.404 -2.556 -3.283 1.00 0.52 O ATOM 1123 CB LEU A 71 -12.419 0.480 -2.046 1.00 0.49 C ATOM 1124 CG LEU A 71 -11.939 1.683 -1.232 1.00 0.55 C ATOM 1125 CD1 LEU A 71 -11.141 2.641 -2.100 1.00 0.91 C ATOM 1126 CD2 LEU A 71 -13.120 2.394 -0.586 1.00 0.86 C ATOM 0 H LEU A 71 -10.782 -0.181 -4.048 1.00 0.36 H new ATOM 0 HA LEU A 71 -10.847 -0.702 -1.159 1.00 0.41 H new ATOM 0 HB2 LEU A 71 -12.622 0.805 -3.066 1.00 0.49 H new ATOM 0 HB3 LEU A 71 -13.363 0.129 -1.630 1.00 0.49 H new ATOM 0 HG LEU A 71 -11.282 1.321 -0.441 1.00 0.55 H new ATOM 0 HD11 LEU A 71 -10.811 3.488 -1.499 1.00 0.91 H new ATOM 0 HD12 LEU A 71 -10.272 2.125 -2.508 1.00 0.91 H new ATOM 0 HD13 LEU A 71 -11.767 2.999 -2.918 1.00 0.91 H new ATOM 0 HD21 LEU A 71 -12.761 3.247 -0.011 1.00 0.86 H new ATOM 0 HD22 LEU A 71 -13.804 2.741 -1.361 1.00 0.86 H new ATOM 0 HD23 LEU A 71 -13.642 1.704 0.077 1.00 0.86 H new ATOM 1138 N ARG A 72 -12.582 -2.556 -1.031 1.00 0.51 N ATOM 1139 CA ARG A 72 -13.335 -3.829 -0.977 1.00 0.61 C ATOM 1140 C ARG A 72 -14.668 -3.529 -0.264 1.00 0.76 C ATOM 1141 O ARG A 72 -14.719 -2.637 0.584 1.00 0.78 O ATOM 1142 CB ARG A 72 -12.526 -4.984 -0.207 1.00 0.62 C ATOM 1143 CG ARG A 72 -11.310 -5.718 -0.969 1.00 1.41 C ATOM 1144 CD ARG A 72 -11.299 -7.246 -0.723 1.00 1.65 C ATOM 1145 NE ARG A 72 -12.647 -7.809 -0.708 1.00 1.91 N ATOM 1146 CZ ARG A 72 -12.906 -9.096 -0.499 1.00 2.46 C ATOM 1147 NH1 ARG A 72 -11.912 -9.951 -0.296 1.00 2.45 N ATOM 1148 NH2 ARG A 72 -14.158 -9.531 -0.492 1.00 3.21 N ATOM 0 H ARG A 72 -12.404 -2.131 -0.121 1.00 0.51 H new ATOM 0 HA ARG A 72 -13.499 -4.204 -1.987 1.00 0.61 H new ATOM 0 HB2 ARG A 72 -12.128 -4.552 0.711 1.00 0.62 H new ATOM 0 HB3 ARG A 72 -13.243 -5.751 0.086 1.00 0.62 H new ATOM 0 HG2 ARG A 72 -11.386 -5.525 -2.039 1.00 1.41 H new ATOM 0 HG3 ARG A 72 -10.364 -5.292 -0.634 1.00 1.41 H new ATOM 0 HD2 ARG A 72 -10.711 -7.734 -1.501 1.00 1.65 H new ATOM 0 HD3 ARG A 72 -10.808 -7.456 0.227 1.00 1.65 H new ATOM 0 HE ARG A 72 -13.434 -7.179 -0.867 1.00 1.91 H new ATOM 0 HH11 ARG A 72 -10.947 -9.621 -0.300 1.00 2.45 H new ATOM 0 HH12 ARG A 72 -12.113 -10.938 -0.136 1.00 2.45 H new ATOM 0 HH21 ARG A 72 -14.926 -8.878 -0.647 1.00 3.21 H new ATOM 0 HH22 ARG A 72 -14.354 -10.519 -0.331 1.00 3.21 H new ATOM 1162 N LEU A 73 -15.743 -4.258 -0.591 1.00 0.90 N ATOM 1163 CA LEU A 73 -17.042 -4.019 0.066 1.00 1.10 C ATOM 1164 C LEU A 73 -17.114 -4.784 1.384 1.00 1.66 C ATOM 1165 O LEU A 73 -16.650 -5.921 1.478 1.00 2.24 O ATOM 1166 CB LEU A 73 -18.229 -4.426 -0.838 1.00 1.82 C ATOM 1167 CG LEU A 73 -18.726 -3.380 -1.903 1.00 2.89 C ATOM 1168 CD1 LEU A 73 -18.280 -1.959 -1.644 1.00 3.45 C ATOM 1169 CD2 LEU A 73 -18.364 -3.728 -3.338 1.00 3.71 C ATOM 0 H LEU A 73 -15.745 -5.002 -1.289 1.00 0.90 H new ATOM 0 HA LEU A 73 -17.118 -2.949 0.258 1.00 1.10 H new ATOM 0 HB2 LEU A 73 -17.951 -5.338 -1.367 1.00 1.82 H new ATOM 0 HB3 LEU A 73 -19.072 -4.676 -0.194 1.00 1.82 H new ATOM 0 HG LEU A 73 -19.808 -3.439 -1.781 1.00 2.89 H new ATOM 0 HD11 LEU A 73 -18.668 -1.307 -2.427 1.00 3.45 H new ATOM 0 HD12 LEU A 73 -18.659 -1.629 -0.677 1.00 3.45 H new ATOM 0 HD13 LEU A 73 -17.191 -1.914 -1.641 1.00 3.45 H new ATOM 0 HD21 LEU A 73 -18.744 -2.956 -4.007 1.00 3.71 H new ATOM 0 HD22 LEU A 73 -17.280 -3.791 -3.435 1.00 3.71 H new ATOM 0 HD23 LEU A 73 -18.808 -4.688 -3.603 1.00 3.71 H new ATOM 1181 N ARG A 74 -17.717 -4.148 2.390 1.00 2.42 N ATOM 1182 CA ARG A 74 -17.844 -4.753 3.738 1.00 3.38 C ATOM 1183 C ARG A 74 -18.411 -3.711 4.698 1.00 4.37 C ATOM 1184 O ARG A 74 -18.735 -4.010 5.848 1.00 5.32 O ATOM 1185 CB ARG A 74 -16.445 -5.264 4.234 1.00 3.74 C ATOM 1186 CG ARG A 74 -16.027 -4.892 5.696 1.00 4.81 C ATOM 1187 CD ARG A 74 -14.810 -5.708 6.155 1.00 5.51 C ATOM 1188 NE ARG A 74 -14.973 -7.132 5.877 1.00 5.57 N ATOM 1189 CZ ARG A 74 -14.181 -8.078 6.374 1.00 6.43 C ATOM 1190 NH1 ARG A 74 -13.176 -7.752 7.175 1.00 7.15 N ATOM 1191 NH2 ARG A 74 -14.396 -9.351 6.072 1.00 6.82 N ATOM 0 H ARG A 74 -18.127 -3.218 2.308 1.00 2.42 H new ATOM 0 HA ARG A 74 -18.520 -5.607 3.698 1.00 3.38 H new ATOM 0 HB2 ARG A 74 -16.430 -6.350 4.144 1.00 3.74 H new ATOM 0 HB3 ARG A 74 -15.684 -4.878 3.556 1.00 3.74 H new ATOM 0 HG2 ARG A 74 -15.795 -3.828 5.750 1.00 4.81 H new ATOM 0 HG3 ARG A 74 -16.863 -5.071 6.372 1.00 4.81 H new ATOM 0 HD2 ARG A 74 -13.916 -5.340 5.652 1.00 5.51 H new ATOM 0 HD3 ARG A 74 -14.657 -5.562 7.224 1.00 5.51 H new ATOM 0 HE ARG A 74 -15.738 -7.418 5.266 1.00 5.57 H new ATOM 0 HH11 ARG A 74 -13.009 -6.774 7.411 1.00 7.15 H new ATOM 0 HH12 ARG A 74 -12.570 -8.479 7.555 1.00 7.15 H new ATOM 0 HH21 ARG A 74 -15.169 -9.606 5.458 1.00 6.82 H new ATOM 0 HH22 ARG A 74 -13.788 -10.075 6.454 1.00 6.82 H new ATOM 1205 N GLY A 75 -18.549 -2.485 4.195 1.00 4.50 N ATOM 1206 CA GLY A 75 -19.065 -1.403 5.007 1.00 5.71 C ATOM 1207 C GLY A 75 -17.968 -0.469 5.480 1.00 6.36 C ATOM 1208 O GLY A 75 -18.218 0.703 5.762 1.00 6.83 O ATOM 0 H GLY A 75 -18.311 -2.225 3.238 1.00 4.50 H new ATOM 0 HA2 GLY A 75 -19.799 -0.838 4.432 1.00 5.71 H new ATOM 0 HA3 GLY A 75 -19.586 -1.816 5.871 1.00 5.71 H new ATOM 1212 N GLY A 76 -16.751 -0.995 5.566 1.00 6.69 N ATOM 1213 CA GLY A 76 -15.613 -0.177 6.010 1.00 7.53 C ATOM 1214 C GLY A 76 -14.580 -0.989 6.763 1.00 7.98 C ATOM 1215 O GLY A 76 -13.919 -0.425 7.660 1.00 8.34 O ATOM 1216 OXT GLY A 76 -14.430 -2.191 6.456 1.00 8.24 O ATOM 0 H GLY A 76 -16.523 -1.963 5.341 1.00 6.69 H new ATOM 0 HA2 GLY A 76 -15.144 0.290 5.144 1.00 7.53 H new ATOM 0 HA3 GLY A 76 -15.975 0.628 6.649 1.00 7.53 H new TER 1220 GLY A 76