USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 40 ASN : amide:sc= 0.527 K(o=1.1,f=0.14) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.587 K(o=1.1,f=0.14) USER MOD Single : A 1 LEU N :NH3+ -136:sc= 0.00332 (180deg=-0.212) USER MOD Single : A 4 MET CE :methyl -172:sc= 0 (180deg=-0.075) USER MOD Single : A 5 MET CE :methyl 173:sc= 0 (180deg=-0.0837) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc=-0.00579 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0242 X(o=-0.024,f=-0.083) USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0149) USER MOD Single : A 25 MET CE :methyl -168:sc= -0.0327 (180deg=-0.25) USER MOD Single : A 26 SER OG : rot 81:sc= 1.09 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 151:sc= 1.01 USER MOD Single : A 30 ASN : amide:sc= -0.471 X(o=-0.47,f=0) USER MOD Single : A 31 SER OG : rot 69:sc= 0.473 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0225 X(o=-0.022,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 160:sc= -0.0699 (180deg=-0.426) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -34.862 -6.287 2.184 1.00 0.00 N ATOM 2 CA LEU A 1 -33.960 -5.294 1.571 1.00 0.00 C ATOM 3 C LEU A 1 -32.516 -5.523 2.015 1.00 0.00 C ATOM 4 O LEU A 1 -32.279 -6.195 3.019 1.00 0.00 O ATOM 5 CB LEU A 1 -34.391 -3.858 1.911 1.00 0.00 C ATOM 6 CG LEU A 1 -35.841 -3.516 1.527 1.00 0.00 C ATOM 7 CD1 LEU A 1 -36.141 -2.072 1.946 1.00 0.00 C ATOM 8 CD2 LEU A 1 -36.091 -3.666 0.021 1.00 0.00 C ATOM 0 H1 LEU A 1 -35.526 -6.642 1.467 1.00 0.00 H new ATOM 0 H2 LEU A 1 -34.302 -7.079 2.560 1.00 0.00 H new ATOM 0 H3 LEU A 1 -35.395 -5.841 2.958 1.00 0.00 H new ATOM 0 HA LEU A 1 -34.022 -5.423 0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -34.266 -3.699 2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -33.721 -3.162 1.405 1.00 0.00 H new ATOM 0 HG LEU A 1 -36.498 -4.216 2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -37.167 -1.821 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -36.013 -1.972 3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -35.456 -1.395 1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -37.128 -3.414 -0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -35.428 -2.996 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -35.895 -4.695 -0.280 1.00 0.00 H new ATOM 21 N GLU A 2 -31.555 -4.956 1.274 1.00 0.00 N ATOM 22 CA GLU A 2 -30.136 -5.040 1.575 1.00 0.00 C ATOM 23 C GLU A 2 -29.789 -4.055 2.692 1.00 0.00 C ATOM 24 O GLU A 2 -29.070 -3.082 2.470 1.00 0.00 O ATOM 25 CB GLU A 2 -29.337 -4.741 0.299 1.00 0.00 C ATOM 26 CG GLU A 2 -29.567 -5.791 -0.794 1.00 0.00 C ATOM 27 CD GLU A 2 -28.730 -5.478 -2.031 1.00 0.00 C ATOM 28 OE1 GLU A 2 -29.288 -5.093 -3.056 1.00 0.00 O ATOM 29 OE2 GLU A 2 -27.384 -5.650 -1.900 1.00 0.00 O ATOM 0 H GLU A 2 -31.756 -4.416 0.432 1.00 0.00 H new ATOM 0 HA GLU A 2 -29.880 -6.042 1.919 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -29.618 -3.758 -0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -28.275 -4.698 0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -29.308 -6.780 -0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -30.623 -5.819 -1.062 1.00 0.00 H new ATOM 37 N GLU A 3 -30.272 -4.326 3.913 1.00 0.00 N ATOM 38 CA GLU A 3 -30.129 -3.442 5.066 1.00 0.00 C ATOM 39 C GLU A 3 -28.745 -3.336 5.707 1.00 0.00 C ATOM 40 O GLU A 3 -28.556 -2.716 6.751 1.00 0.00 O ATOM 41 CB GLU A 3 -31.232 -3.745 6.073 1.00 0.00 C ATOM 42 CG GLU A 3 -30.918 -5.102 6.685 1.00 0.00 C ATOM 43 CD GLU A 3 -31.975 -5.531 7.696 1.00 0.00 C ATOM 44 OE1 GLU A 3 -32.799 -6.387 7.381 1.00 0.00 O ATOM 45 OE2 GLU A 3 -31.926 -4.911 8.909 1.00 0.00 O ATOM 0 H GLU A 3 -30.782 -5.184 4.125 1.00 0.00 H new ATOM 0 HA GLU A 3 -30.244 -2.434 4.668 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -31.272 -2.975 6.843 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -32.206 -3.759 5.585 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -30.848 -5.849 5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -29.944 -5.063 7.173 1.00 0.00 H new ATOM 53 N MET A 4 -27.792 -3.934 5.019 1.00 0.00 N ATOM 54 CA MET A 4 -26.366 -3.925 5.286 1.00 0.00 C ATOM 55 C MET A 4 -25.805 -2.610 4.750 1.00 0.00 C ATOM 56 O MET A 4 -24.987 -1.963 5.399 1.00 0.00 O ATOM 57 CB MET A 4 -25.719 -5.143 4.615 1.00 0.00 C ATOM 58 CG MET A 4 -24.219 -5.236 4.923 1.00 0.00 C ATOM 59 SD MET A 4 -23.365 -6.647 4.168 1.00 0.00 S ATOM 60 CE MET A 4 -24.078 -8.015 5.117 1.00 0.00 C ATOM 0 H MET A 4 -28.014 -4.485 4.190 1.00 0.00 H new ATOM 0 HA MET A 4 -26.154 -3.992 6.353 1.00 0.00 H new ATOM 0 HB2 MET A 4 -26.216 -6.051 4.955 1.00 0.00 H new ATOM 0 HB3 MET A 4 -25.865 -5.084 3.536 1.00 0.00 H new ATOM 0 HG2 MET A 4 -23.737 -4.318 4.587 1.00 0.00 H new ATOM 0 HG3 MET A 4 -24.088 -5.288 6.004 1.00 0.00 H new ATOM 0 HE1 MET A 4 -23.554 -8.939 4.873 1.00 0.00 H new ATOM 0 HE2 MET A 4 -23.976 -7.810 6.183 1.00 0.00 H new ATOM 0 HE3 MET A 4 -25.134 -8.120 4.867 1.00 0.00 H new ATOM 70 N MET A 5 -26.285 -2.214 3.566 1.00 0.00 N ATOM 71 CA MET A 5 -25.976 -0.951 2.925 1.00 0.00 C ATOM 72 C MET A 5 -26.560 0.199 3.747 1.00 0.00 C ATOM 73 O MET A 5 -25.931 1.244 3.884 1.00 0.00 O ATOM 74 CB MET A 5 -26.558 -0.952 1.506 1.00 0.00 C ATOM 75 CG MET A 5 -25.973 -2.069 0.631 1.00 0.00 C ATOM 76 SD MET A 5 -26.718 -2.227 -1.017 1.00 0.00 S ATOM 77 CE MET A 5 -26.188 -0.668 -1.772 1.00 0.00 C ATOM 0 H MET A 5 -26.921 -2.792 3.016 1.00 0.00 H new ATOM 0 HA MET A 5 -24.896 -0.818 2.865 1.00 0.00 H new ATOM 0 HB2 MET A 5 -27.640 -1.067 1.561 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.364 0.012 1.036 1.00 0.00 H new ATOM 0 HG2 MET A 5 -24.903 -1.895 0.514 1.00 0.00 H new ATOM 0 HG3 MET A 5 -26.086 -3.017 1.156 1.00 0.00 H new ATOM 0 HE1 MET A 5 -26.459 -0.664 -2.828 1.00 0.00 H new ATOM 0 HE2 MET A 5 -26.679 0.165 -1.269 1.00 0.00 H new ATOM 0 HE3 MET A 5 -25.107 -0.565 -1.674 1.00 0.00 H new ATOM 87 N THR A 6 -27.760 -0.010 4.299 1.00 0.00 N ATOM 88 CA THR A 6 -28.459 0.957 5.133 1.00 0.00 C ATOM 89 C THR A 6 -27.755 1.112 6.481 1.00 0.00 C ATOM 90 O THR A 6 -27.644 2.220 7.001 1.00 0.00 O ATOM 91 CB THR A 6 -29.922 0.525 5.310 1.00 0.00 C ATOM 92 OG1 THR A 6 -30.481 0.205 4.052 1.00 0.00 O ATOM 93 CG2 THR A 6 -30.753 1.639 5.954 1.00 0.00 C ATOM 0 H THR A 6 -28.279 -0.879 4.172 1.00 0.00 H new ATOM 0 HA THR A 6 -28.445 1.931 4.644 1.00 0.00 H new ATOM 0 HB THR A 6 -29.938 -0.348 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 6 -31.414 -0.072 4.169 1.00 0.00 H new ATOM 0 HG21 THR A 6 -31.784 1.305 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 6 -30.341 1.881 6.934 1.00 0.00 H new ATOM 0 HG23 THR A 6 -30.726 2.526 5.320 1.00 0.00 H new ATOM 101 N ALA A 7 -27.278 -0.005 7.040 1.00 0.00 N ATOM 102 CA ALA A 7 -26.510 -0.009 8.276 1.00 0.00 C ATOM 103 C ALA A 7 -25.191 0.736 8.078 1.00 0.00 C ATOM 104 O ALA A 7 -24.956 1.769 8.702 1.00 0.00 O ATOM 105 CB ALA A 7 -26.290 -1.446 8.762 1.00 0.00 C ATOM 0 H ALA A 7 -27.418 -0.933 6.641 1.00 0.00 H new ATOM 0 HA ALA A 7 -27.071 0.514 9.051 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -25.714 -1.433 9.687 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -27.254 -1.921 8.941 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -25.745 -2.007 8.003 1.00 0.00 H new ATOM 111 N CYS A 8 -24.347 0.214 7.185 1.00 0.00 N ATOM 112 CA CYS A 8 -23.064 0.799 6.823 1.00 0.00 C ATOM 113 C CYS A 8 -23.262 1.754 5.645 1.00 0.00 C ATOM 114 O CYS A 8 -22.711 1.557 4.561 1.00 0.00 O ATOM 115 CB CYS A 8 -22.056 -0.319 6.526 1.00 0.00 C ATOM 116 SG CYS A 8 -20.391 0.381 6.361 1.00 0.00 S ATOM 0 H CYS A 8 -24.547 -0.651 6.683 1.00 0.00 H new ATOM 0 HA CYS A 8 -22.656 1.383 7.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -22.072 -1.058 7.327 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -22.335 -0.838 5.609 1.00 0.00 H new ATOM 0 HG CYS A 8 -19.542 -0.572 6.112 1.00 0.00 H new ATOM 122 N GLN A 9 -24.059 2.804 5.873 1.00 0.00 N ATOM 123 CA GLN A 9 -24.369 3.823 4.878 1.00 0.00 C ATOM 124 C GLN A 9 -23.263 4.879 4.882 1.00 0.00 C ATOM 125 O GLN A 9 -23.485 6.039 5.225 1.00 0.00 O ATOM 126 CB GLN A 9 -25.772 4.376 5.158 1.00 0.00 C ATOM 127 CG GLN A 9 -26.307 5.269 4.034 1.00 0.00 C ATOM 128 CD GLN A 9 -27.822 5.435 4.143 1.00 0.00 C ATOM 129 OE1 GLN A 9 -28.555 5.096 3.217 1.00 0.00 O ATOM 130 NE2 GLN A 9 -28.301 5.941 5.281 1.00 0.00 N ATOM 0 H GLN A 9 -24.512 2.967 6.772 1.00 0.00 H new ATOM 0 HA GLN A 9 -24.394 3.413 3.868 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -26.459 3.544 5.310 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -25.752 4.946 6.087 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -25.826 6.246 4.080 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -26.053 4.834 3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -27.661 6.211 6.028 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -29.307 6.057 5.404 1.00 0.00 H new ATOM 139 N GLY A 10 -22.058 4.441 4.505 1.00 0.00 N ATOM 140 CA GLY A 10 -20.846 5.240 4.484 1.00 0.00 C ATOM 141 C GLY A 10 -19.634 4.316 4.578 1.00 0.00 C ATOM 142 O GLY A 10 -18.786 4.489 5.452 1.00 0.00 O ATOM 0 H GLY A 10 -21.902 3.482 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.800 5.828 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.846 5.945 5.315 1.00 0.00 H new ATOM 146 N VAL A 11 -19.565 3.327 3.679 1.00 0.00 N ATOM 147 CA VAL A 11 -18.506 2.327 3.657 1.00 0.00 C ATOM 148 C VAL A 11 -17.192 2.918 3.141 1.00 0.00 C ATOM 149 O VAL A 11 -16.117 2.560 3.621 1.00 0.00 O ATOM 150 CB VAL A 11 -18.968 1.073 2.910 1.00 0.00 C ATOM 151 CG1 VAL A 11 -19.078 1.349 1.420 1.00 0.00 C ATOM 152 CG2 VAL A 11 -18.024 -0.112 3.150 1.00 0.00 C ATOM 0 H VAL A 11 -20.256 3.202 2.939 1.00 0.00 H new ATOM 0 HA VAL A 11 -18.292 2.008 4.677 1.00 0.00 H new ATOM 0 HB VAL A 11 -19.950 0.808 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -19.408 0.446 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.800 2.147 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -18.105 1.652 1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -18.386 -0.982 2.603 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -17.023 0.144 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -17.991 -0.341 4.215 1.00 0.00 H new ATOM 162 N GLY A 12 -17.284 3.831 2.168 1.00 0.00 N ATOM 163 CA GLY A 12 -16.129 4.466 1.558 1.00 0.00 C ATOM 164 C GLY A 12 -16.475 5.045 0.190 1.00 0.00 C ATOM 165 O GLY A 12 -16.146 6.193 -0.103 1.00 0.00 O ATOM 0 H GLY A 12 -18.174 4.147 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.761 5.259 2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.323 3.739 1.455 1.00 0.00 H new ATOM 169 N GLY A 13 -17.123 4.237 -0.656 1.00 0.00 N ATOM 170 CA GLY A 13 -17.449 4.617 -2.020 1.00 0.00 C ATOM 171 C GLY A 13 -16.219 4.516 -2.927 1.00 0.00 C ATOM 172 O GLY A 13 -15.196 3.970 -2.518 1.00 0.00 O ATOM 0 H GLY A 13 -17.434 3.299 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -18.241 3.972 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.834 5.637 -2.035 1.00 0.00 H new ATOM 176 N PRO A 14 -16.309 5.033 -4.163 1.00 0.00 N ATOM 177 CA PRO A 14 -15.253 4.966 -5.171 1.00 0.00 C ATOM 178 C PRO A 14 -13.972 5.621 -4.685 1.00 0.00 C ATOM 179 O PRO A 14 -12.878 5.072 -4.784 1.00 0.00 O ATOM 180 CB PRO A 14 -15.780 5.763 -6.372 1.00 0.00 C ATOM 181 CG PRO A 14 -17.288 5.705 -6.192 1.00 0.00 C ATOM 182 CD PRO A 14 -17.471 5.731 -4.682 1.00 0.00 C ATOM 0 HA PRO A 14 -15.021 3.928 -5.408 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.413 6.789 -6.367 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.470 5.319 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.781 6.551 -6.670 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.709 4.801 -6.631 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -17.521 6.753 -4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -18.396 5.237 -4.386 1.00 0.00 H new ATOM 190 N GLY A 15 -14.158 6.839 -4.187 1.00 0.00 N ATOM 191 CA GLY A 15 -13.095 7.685 -3.678 1.00 0.00 C ATOM 192 C GLY A 15 -12.285 6.940 -2.621 1.00 0.00 C ATOM 193 O GLY A 15 -11.086 6.747 -2.803 1.00 0.00 O ATOM 0 H GLY A 15 -15.079 7.273 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.443 7.993 -4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -13.518 8.593 -3.249 1.00 0.00 H new ATOM 197 N HIS A 16 -12.941 6.478 -1.548 1.00 0.00 N ATOM 198 CA HIS A 16 -12.284 5.670 -0.522 1.00 0.00 C ATOM 199 C HIS A 16 -12.445 4.185 -0.852 1.00 0.00 C ATOM 200 O HIS A 16 -13.117 3.410 -0.175 1.00 0.00 O ATOM 201 CB HIS A 16 -12.782 6.058 0.874 1.00 0.00 C ATOM 202 CG HIS A 16 -12.042 5.367 1.993 1.00 0.00 C ATOM 203 ND1 HIS A 16 -10.751 5.713 2.355 1.00 0.00 N ATOM 204 CD2 HIS A 16 -12.448 4.343 2.810 1.00 0.00 C ATOM 205 CE1 HIS A 16 -10.417 4.907 3.376 1.00 0.00 C ATOM 206 NE2 HIS A 16 -11.413 4.059 3.679 1.00 0.00 N ATOM 0 H HIS A 16 -13.930 6.653 -1.371 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.213 5.871 -0.514 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.686 7.137 0.998 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.843 5.821 0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.407 3.847 2.779 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.467 4.937 3.889 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.406 3.345 4.408 1.00 0.00 H new ATOM 215 N LYS A 17 -11.750 3.849 -1.931 1.00 0.00 N ATOM 216 CA LYS A 17 -11.510 2.557 -2.556 1.00 0.00 C ATOM 217 C LYS A 17 -10.249 2.793 -3.381 1.00 0.00 C ATOM 218 O LYS A 17 -9.278 2.049 -3.280 1.00 0.00 O ATOM 219 CB LYS A 17 -12.698 2.064 -3.389 1.00 0.00 C ATOM 220 CG LYS A 17 -12.497 0.648 -3.949 1.00 0.00 C ATOM 221 CD LYS A 17 -12.271 -0.441 -2.887 1.00 0.00 C ATOM 222 CE LYS A 17 -13.323 -0.457 -1.769 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.694 -0.587 -2.294 1.00 0.00 N ATOM 0 H LYS A 17 -11.276 4.581 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.384 1.756 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.597 2.080 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.866 2.754 -4.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.371 0.380 -4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.643 0.658 -4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.263 -1.415 -3.377 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.286 -0.300 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.116 -1.284 -1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.245 0.461 -1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.365 -0.644 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.921 0.241 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.765 -1.450 -2.871 1.00 0.00 H new ATOM 237 N ALA A 18 -10.275 3.881 -4.160 1.00 0.00 N ATOM 238 CA ALA A 18 -9.163 4.396 -4.925 1.00 0.00 C ATOM 239 C ALA A 18 -8.106 4.893 -3.932 1.00 0.00 C ATOM 240 O ALA A 18 -6.914 4.722 -4.178 1.00 0.00 O ATOM 241 CB ALA A 18 -9.666 5.548 -5.804 1.00 0.00 C ATOM 0 H ALA A 18 -11.118 4.444 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.728 3.631 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.838 5.948 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.441 5.181 -6.477 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.078 6.335 -5.172 1.00 0.00 H new ATOM 247 N ARG A 19 -8.533 5.478 -2.797 1.00 0.00 N ATOM 248 CA ARG A 19 -7.610 5.947 -1.768 1.00 0.00 C ATOM 249 C ARG A 19 -6.965 4.765 -1.053 1.00 0.00 C ATOM 250 O ARG A 19 -5.767 4.764 -0.780 1.00 0.00 O ATOM 251 CB ARG A 19 -8.354 6.818 -0.749 1.00 0.00 C ATOM 252 CG ARG A 19 -7.371 7.788 -0.084 1.00 0.00 C ATOM 253 CD ARG A 19 -8.045 8.657 0.982 1.00 0.00 C ATOM 254 NE ARG A 19 -8.193 7.940 2.256 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.747 8.463 3.363 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.326 9.672 3.334 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.718 7.771 4.510 1.00 0.00 N ATOM 0 H ARG A 19 -9.517 5.634 -2.577 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.831 6.539 -2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.150 7.374 -1.244 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.826 6.189 0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.558 7.223 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.926 8.429 -0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.457 9.561 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.026 8.973 0.627 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.852 6.980 2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.349 10.206 2.465 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.743 10.058 4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.277 6.852 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.137 8.163 5.353 1.00 0.00 H new ATOM 271 N VAL A 20 -7.793 3.767 -0.741 1.00 0.00 N ATOM 272 CA VAL A 20 -7.387 2.549 -0.057 1.00 0.00 C ATOM 273 C VAL A 20 -6.388 1.796 -0.925 1.00 0.00 C ATOM 274 O VAL A 20 -5.380 1.300 -0.424 1.00 0.00 O ATOM 275 CB VAL A 20 -8.616 1.691 0.286 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.211 0.402 1.012 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.599 2.466 1.172 1.00 0.00 C ATOM 0 H VAL A 20 -8.788 3.789 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.900 2.797 0.886 1.00 0.00 H new ATOM 0 HB VAL A 20 -9.098 1.437 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.102 -0.182 1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.548 -0.182 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.694 0.653 1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.459 1.836 1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.104 2.753 2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.934 3.361 0.647 1.00 0.00 H new ATOM 287 N LEU A 21 -6.655 1.747 -2.232 1.00 0.00 N ATOM 288 CA LEU A 21 -5.734 1.160 -3.177 1.00 0.00 C ATOM 289 C LEU A 21 -4.442 1.958 -3.157 1.00 0.00 C ATOM 290 O LEU A 21 -3.397 1.362 -2.963 1.00 0.00 O ATOM 291 CB LEU A 21 -6.331 1.134 -4.581 1.00 0.00 C ATOM 292 CG LEU A 21 -5.328 0.568 -5.602 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.131 -0.945 -5.440 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.882 0.871 -6.986 1.00 0.00 C ATOM 0 H LEU A 21 -7.510 2.112 -2.651 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.533 0.127 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.237 0.528 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.622 2.143 -4.874 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.352 1.029 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.415 -1.300 -6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.753 -1.158 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.084 -1.453 -5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.200 0.486 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.856 0.396 -7.100 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.988 1.949 -7.108 1.00 0.00 H new ATOM 306 N ALA A 22 -4.498 3.283 -3.344 1.00 0.00 N ATOM 307 CA ALA A 22 -3.314 4.135 -3.348 1.00 0.00 C ATOM 308 C ALA A 22 -2.438 3.898 -2.113 1.00 0.00 C ATOM 309 O ALA A 22 -1.216 3.869 -2.227 1.00 0.00 O ATOM 310 CB ALA A 22 -3.725 5.605 -3.463 1.00 0.00 C ATOM 0 H ALA A 22 -5.370 3.790 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.711 3.872 -4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.834 6.233 -3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.278 5.757 -4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.356 5.874 -2.616 1.00 0.00 H new ATOM 316 N GLU A 23 -3.062 3.687 -0.948 1.00 0.00 N ATOM 317 CA GLU A 23 -2.387 3.383 0.305 1.00 0.00 C ATOM 318 C GLU A 23 -1.660 2.048 0.207 1.00 0.00 C ATOM 319 O GLU A 23 -0.497 1.933 0.586 1.00 0.00 O ATOM 320 CB GLU A 23 -3.430 3.343 1.428 1.00 0.00 C ATOM 321 CG GLU A 23 -2.789 3.527 2.806 1.00 0.00 C ATOM 322 CD GLU A 23 -3.846 3.511 3.906 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.922 2.544 4.659 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.655 4.608 3.968 1.00 0.00 O ATOM 0 H GLU A 23 -4.077 3.726 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.646 4.153 0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.171 4.126 1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.960 2.391 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.063 2.733 2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.243 4.470 2.834 1.00 0.00 H new ATOM 332 N ALA A 24 -2.363 1.039 -0.309 1.00 0.00 N ATOM 333 CA ALA A 24 -1.828 -0.306 -0.434 1.00 0.00 C ATOM 334 C ALA A 24 -0.722 -0.356 -1.483 1.00 0.00 C ATOM 335 O ALA A 24 0.261 -1.056 -1.299 1.00 0.00 O ATOM 336 CB ALA A 24 -2.945 -1.299 -0.760 1.00 0.00 C ATOM 0 H ALA A 24 -3.319 1.137 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.390 -0.592 0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.526 -2.301 -0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.687 -1.286 0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.419 -1.018 -1.701 1.00 0.00 H new ATOM 342 N MET A 25 -0.849 0.418 -2.559 1.00 0.00 N ATOM 343 CA MET A 25 0.155 0.560 -3.594 1.00 0.00 C ATOM 344 C MET A 25 1.302 1.473 -3.144 1.00 0.00 C ATOM 345 O MET A 25 2.249 1.678 -3.897 1.00 0.00 O ATOM 346 CB MET A 25 -0.536 1.101 -4.847 1.00 0.00 C ATOM 347 CG MET A 25 -1.601 0.149 -5.402 1.00 0.00 C ATOM 348 SD MET A 25 -1.027 -1.476 -5.973 1.00 0.00 S ATOM 349 CE MET A 25 0.169 -0.990 -7.242 1.00 0.00 C ATOM 0 H MET A 25 -1.683 0.979 -2.734 1.00 0.00 H new ATOM 0 HA MET A 25 0.606 -0.409 -3.809 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.999 2.060 -4.614 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.213 1.287 -5.616 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.352 -0.009 -4.628 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.100 0.645 -6.235 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.450 -1.863 -7.830 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.278 -0.241 -7.895 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.056 -0.573 -6.765 1.00 0.00 H new ATOM 359 N SER A 26 1.209 2.042 -1.937 1.00 0.00 N ATOM 360 CA SER A 26 2.272 2.819 -1.314 1.00 0.00 C ATOM 361 C SER A 26 2.941 1.948 -0.243 1.00 0.00 C ATOM 362 O SER A 26 4.065 2.243 0.150 1.00 0.00 O ATOM 363 CB SER A 26 1.740 4.127 -0.722 1.00 0.00 C ATOM 364 OG SER A 26 1.291 4.980 -1.752 1.00 0.00 O ATOM 0 H SER A 26 0.372 1.970 -1.358 1.00 0.00 H new ATOM 0 HA SER A 26 3.007 3.102 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.923 3.917 -0.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.524 4.620 -0.147 1.00 0.00 H new ATOM 0 HG SER A 26 0.394 4.706 -2.036 1.00 0.00 H new ATOM 370 N GLN A 27 2.263 0.883 0.216 1.00 0.00 N ATOM 371 CA GLN A 27 2.714 -0.031 1.260 1.00 0.00 C ATOM 372 C GLN A 27 3.364 -1.302 0.695 1.00 0.00 C ATOM 373 O GLN A 27 4.427 -1.706 1.158 1.00 0.00 O ATOM 374 CB GLN A 27 1.489 -0.411 2.108 1.00 0.00 C ATOM 375 CG GLN A 27 1.894 -1.044 3.443 1.00 0.00 C ATOM 376 CD GLN A 27 0.667 -1.448 4.257 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.400 -2.633 4.436 1.00 0.00 O ATOM 378 NE2 GLN A 27 -0.086 -0.462 4.750 1.00 0.00 N ATOM 0 H GLN A 27 1.346 0.631 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 27 3.477 0.471 1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.887 0.478 2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.863 -1.108 1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.516 -1.920 3.259 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.497 -0.339 4.015 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.171 0.510 4.578 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.918 -0.681 5.298 1.00 0.00 H new ATOM 387 N VAL A 28 2.702 -1.962 -0.261 1.00 0.00 N ATOM 388 CA VAL A 28 3.099 -3.239 -0.842 1.00 0.00 C ATOM 389 C VAL A 28 4.384 -3.017 -1.618 1.00 0.00 C ATOM 390 O VAL A 28 5.372 -3.728 -1.460 1.00 0.00 O ATOM 391 CB VAL A 28 1.970 -3.743 -1.757 1.00 0.00 C ATOM 392 CG1 VAL A 28 2.398 -4.969 -2.576 1.00 0.00 C ATOM 393 CG2 VAL A 28 0.737 -4.119 -0.928 1.00 0.00 C ATOM 0 H VAL A 28 1.838 -1.601 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 28 3.272 -3.993 -0.074 1.00 0.00 H new ATOM 0 HB VAL A 28 1.733 -2.929 -2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.570 -5.291 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.252 -4.709 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.676 -5.779 -1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.053 -4.474 -1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.000 -4.907 -0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.386 -3.244 -0.381 1.00 0.00 H new ATOM 403 N THR A 29 4.346 -1.984 -2.450 1.00 0.00 N ATOM 404 CA THR A 29 5.405 -1.455 -3.235 1.00 0.00 C ATOM 405 C THR A 29 6.611 -1.078 -2.368 1.00 0.00 C ATOM 406 O THR A 29 7.744 -1.242 -2.807 1.00 0.00 O ATOM 407 CB THR A 29 4.700 -0.280 -3.912 1.00 0.00 C ATOM 408 OG1 THR A 29 3.459 -0.716 -4.447 1.00 0.00 O ATOM 409 CG2 THR A 29 5.497 0.240 -5.063 1.00 0.00 C ATOM 0 H THR A 29 3.482 -1.461 -2.590 1.00 0.00 H new ATOM 0 HA THR A 29 5.853 -2.140 -3.955 1.00 0.00 H new ATOM 0 HB THR A 29 4.571 0.498 -3.159 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.826 0.032 -4.456 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.969 1.075 -5.523 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.471 0.578 -4.708 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.634 -0.553 -5.799 1.00 0.00 H new ATOM 417 N ASN A 30 6.374 -0.628 -1.127 1.00 0.00 N ATOM 418 CA ASN A 30 7.425 -0.338 -0.153 1.00 0.00 C ATOM 419 C ASN A 30 8.019 -1.629 0.395 1.00 0.00 C ATOM 420 O ASN A 30 9.230 -1.747 0.550 1.00 0.00 O ATOM 421 CB ASN A 30 6.884 0.496 1.009 1.00 0.00 C ATOM 422 CG ASN A 30 7.967 1.345 1.678 1.00 0.00 C ATOM 423 OD1 ASN A 30 7.860 2.568 1.715 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.012 0.709 2.212 1.00 0.00 N ATOM 0 H ASN A 30 5.434 -0.455 -0.772 1.00 0.00 H new ATOM 0 HA ASN A 30 8.200 0.230 -0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.090 1.148 0.645 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.438 -0.167 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.753 1.240 2.669 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.069 -0.308 2.163 1.00 0.00 H new ATOM 431 N SER A 31 7.153 -2.595 0.703 1.00 0.00 N ATOM 432 CA SER A 31 7.567 -3.910 1.174 1.00 0.00 C ATOM 433 C SER A 31 8.456 -4.571 0.121 1.00 0.00 C ATOM 434 O SER A 31 9.404 -5.265 0.472 1.00 0.00 O ATOM 435 CB SER A 31 6.350 -4.774 1.523 1.00 0.00 C ATOM 436 OG SER A 31 5.566 -4.130 2.504 1.00 0.00 O ATOM 0 H SER A 31 6.142 -2.483 0.631 1.00 0.00 H new ATOM 0 HA SER A 31 8.147 -3.801 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.753 -4.954 0.629 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.677 -5.747 1.889 1.00 0.00 H new ATOM 0 HG SER A 31 5.138 -3.339 2.114 1.00 0.00 H new ATOM 442 N ALA A 32 8.168 -4.316 -1.161 1.00 0.00 N ATOM 443 CA ALA A 32 8.980 -4.774 -2.282 1.00 0.00 C ATOM 444 C ALA A 32 10.208 -3.881 -2.496 1.00 0.00 C ATOM 445 O ALA A 32 11.232 -4.365 -2.971 1.00 0.00 O ATOM 446 CB ALA A 32 8.130 -4.892 -3.539 1.00 0.00 C ATOM 0 H ALA A 32 7.351 -3.777 -1.447 1.00 0.00 H new ATOM 0 HA ALA A 32 9.361 -5.767 -2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.750 -5.235 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.325 -5.607 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.705 -3.919 -3.783 1.00 0.00 H new ATOM 452 N THR A 33 10.143 -2.590 -2.145 1.00 0.00 N ATOM 453 CA THR A 33 11.313 -1.718 -2.208 1.00 0.00 C ATOM 454 C THR A 33 12.333 -2.213 -1.194 1.00 0.00 C ATOM 455 O THR A 33 13.531 -2.125 -1.434 1.00 0.00 O ATOM 456 CB THR A 33 10.942 -0.237 -1.989 1.00 0.00 C ATOM 457 OG1 THR A 33 11.471 0.537 -3.045 1.00 0.00 O ATOM 458 CG2 THR A 33 11.412 0.385 -0.661 1.00 0.00 C ATOM 0 H THR A 33 9.293 -2.132 -1.816 1.00 0.00 H new ATOM 0 HA THR A 33 11.748 -1.762 -3.206 1.00 0.00 H new ATOM 0 HB THR A 33 9.853 -0.227 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.236 1.479 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.096 1.427 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.974 -0.164 0.173 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.499 0.332 -0.599 1.00 0.00 H new ATOM 466 N ILE A 34 11.864 -2.755 -0.066 1.00 0.00 N ATOM 467 CA ILE A 34 12.757 -3.359 0.896 1.00 0.00 C ATOM 468 C ILE A 34 13.459 -4.528 0.226 1.00 0.00 C ATOM 469 O ILE A 34 14.624 -4.734 0.513 1.00 0.00 O ATOM 470 CB ILE A 34 12.030 -3.766 2.186 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.887 -2.507 3.051 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.800 -4.866 2.936 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.129 -2.789 4.344 1.00 0.00 C ATOM 0 H ILE A 34 10.877 -2.782 0.192 1.00 0.00 H new ATOM 0 HA ILE A 34 13.502 -2.629 1.212 1.00 0.00 H new ATOM 0 HB ILE A 34 11.049 -4.179 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.876 -2.115 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.365 -1.735 2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.260 -5.133 3.845 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.893 -5.745 2.298 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.793 -4.501 3.198 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.050 -1.871 4.927 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.130 -3.156 4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.664 -3.542 4.923 1.00 0.00 H new ATOM 485 N MET A 35 12.791 -5.277 -0.657 1.00 0.00 N ATOM 486 CA MET A 35 13.404 -6.418 -1.329 1.00 0.00 C ATOM 487 C MET A 35 14.521 -5.943 -2.252 1.00 0.00 C ATOM 488 O MET A 35 15.596 -6.539 -2.278 1.00 0.00 O ATOM 489 CB MET A 35 12.375 -7.226 -2.114 1.00 0.00 C ATOM 490 CG MET A 35 11.233 -7.665 -1.209 1.00 0.00 C ATOM 491 SD MET A 35 11.658 -8.814 0.128 1.00 0.00 S ATOM 492 CE MET A 35 10.040 -8.950 0.928 1.00 0.00 C ATOM 0 H MET A 35 11.820 -5.109 -0.921 1.00 0.00 H new ATOM 0 HA MET A 35 13.824 -7.072 -0.565 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.984 -6.626 -2.936 1.00 0.00 H new ATOM 0 HB3 MET A 35 12.852 -8.101 -2.556 1.00 0.00 H new ATOM 0 HG2 MET A 35 10.787 -6.775 -0.765 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.466 -8.130 -1.828 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.112 -9.624 1.781 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.719 -7.966 1.269 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.314 -9.342 0.216 1.00 0.00 H new ATOM 502 N MET A 36 14.262 -4.859 -2.995 1.00 0.00 N ATOM 503 CA MET A 36 15.210 -4.301 -3.949 1.00 0.00 C ATOM 504 C MET A 36 16.432 -3.728 -3.216 1.00 0.00 C ATOM 505 O MET A 36 17.551 -3.769 -3.722 1.00 0.00 O ATOM 506 CB MET A 36 14.460 -3.301 -4.850 1.00 0.00 C ATOM 507 CG MET A 36 14.602 -1.822 -4.485 1.00 0.00 C ATOM 508 SD MET A 36 16.007 -0.967 -5.246 1.00 0.00 S ATOM 509 CE MET A 36 15.831 0.651 -4.453 1.00 0.00 C ATOM 0 H MET A 36 13.381 -4.347 -2.946 1.00 0.00 H new ATOM 0 HA MET A 36 15.621 -5.068 -4.606 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.808 -3.436 -5.874 1.00 0.00 H new ATOM 0 HB3 MET A 36 13.400 -3.557 -4.837 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.686 -1.305 -4.770 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.691 -1.739 -3.402 1.00 0.00 H new ATOM 0 HE1 MET A 36 16.619 1.316 -4.805 1.00 0.00 H new ATOM 0 HE2 MET A 36 14.859 1.075 -4.704 1.00 0.00 H new ATOM 0 HE3 MET A 36 15.909 0.537 -3.372 1.00 0.00 H new ATOM 519 N GLN A 37 16.194 -3.219 -2.003 1.00 0.00 N ATOM 520 CA GLN A 37 17.141 -2.613 -1.096 1.00 0.00 C ATOM 521 C GLN A 37 17.887 -3.656 -0.270 1.00 0.00 C ATOM 522 O GLN A 37 19.024 -3.410 0.122 1.00 0.00 O ATOM 523 CB GLN A 37 16.300 -1.684 -0.210 1.00 0.00 C ATOM 524 CG GLN A 37 17.088 -1.117 0.954 1.00 0.00 C ATOM 525 CD GLN A 37 16.339 0.001 1.673 1.00 0.00 C ATOM 526 OE1 GLN A 37 16.813 1.133 1.728 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.169 -0.312 2.234 1.00 0.00 N ATOM 0 H GLN A 37 15.253 -3.227 -1.610 1.00 0.00 H new ATOM 0 HA GLN A 37 17.920 -2.070 -1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.912 -0.864 -0.815 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.439 -2.233 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.311 -1.915 1.662 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.043 -0.737 0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.809 -1.264 2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.635 0.401 2.731 1.00 0.00 H new ATOM 536 N ARG A 38 17.254 -4.793 0.029 1.00 0.00 N ATOM 537 CA ARG A 38 17.836 -5.823 0.869 1.00 0.00 C ATOM 538 C ARG A 38 19.044 -6.389 0.146 1.00 0.00 C ATOM 539 O ARG A 38 18.970 -6.826 -1.000 1.00 0.00 O ATOM 540 CB ARG A 38 16.814 -6.883 1.276 1.00 0.00 C ATOM 541 CG ARG A 38 17.093 -7.559 2.628 1.00 0.00 C ATOM 542 CD ARG A 38 16.346 -6.852 3.782 1.00 0.00 C ATOM 543 NE ARG A 38 16.877 -5.509 4.057 1.00 0.00 N ATOM 544 CZ ARG A 38 16.267 -4.538 4.761 1.00 0.00 C ATOM 545 NH1 ARG A 38 15.048 -4.720 5.293 1.00 0.00 N ATOM 546 NH2 ARG A 38 16.897 -3.368 4.937 1.00 0.00 N ATOM 0 H ARG A 38 16.319 -5.019 -0.310 1.00 0.00 H new ATOM 0 HA ARG A 38 18.165 -5.395 1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 38 15.827 -6.421 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 38 16.779 -7.650 0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 38 16.788 -8.604 2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 38 18.165 -7.548 2.827 1.00 0.00 H new ATOM 0 HD2 ARG A 38 15.287 -6.777 3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 38 16.419 -7.460 4.684 1.00 0.00 H new ATOM 0 HE ARG A 38 17.798 -5.292 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.564 -5.609 5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.606 -3.969 5.823 1.00 0.00 H new ATOM 0 HH21 ARG A 38 17.825 -3.224 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.448 -2.622 5.468 1.00 0.00 H new ATOM 560 N GLY A 39 20.167 -6.298 0.846 1.00 0.00 N ATOM 561 CA GLY A 39 21.486 -6.646 0.352 1.00 0.00 C ATOM 562 C GLY A 39 22.216 -5.397 -0.153 1.00 0.00 C ATOM 563 O GLY A 39 23.435 -5.315 -0.005 1.00 0.00 O ATOM 0 H GLY A 39 20.181 -5.967 1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.066 -7.117 1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.399 -7.374 -0.454 1.00 0.00 H new ATOM 567 N ASN A 40 21.497 -4.419 -0.735 1.00 0.00 N ATOM 568 CA ASN A 40 22.112 -3.195 -1.226 1.00 0.00 C ATOM 569 C ASN A 40 22.477 -2.284 -0.055 1.00 0.00 C ATOM 570 O ASN A 40 23.618 -1.847 0.026 1.00 0.00 O ATOM 571 CB ASN A 40 21.191 -2.493 -2.233 1.00 0.00 C ATOM 572 CG ASN A 40 21.831 -1.230 -2.808 1.00 0.00 C ATOM 573 OD1 ASN A 40 21.332 -0.127 -2.600 1.00 0.00 O ATOM 574 ND2 ASN A 40 22.941 -1.383 -3.533 1.00 0.00 N ATOM 0 H ASN A 40 20.487 -4.464 -0.872 1.00 0.00 H new ATOM 0 HA ASN A 40 23.033 -3.445 -1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 40 20.951 -3.180 -3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.251 -2.234 -1.746 1.00 0.00 H new ATOM 0 HD21 ASN A 40 23.404 -0.568 -3.935 1.00 0.00 H new ATOM 0 HD22 ASN A 40 23.327 -2.315 -3.685 1.00 0.00 H new ATOM 581 N PHE A 41 21.528 -2.014 0.853 1.00 0.00 N ATOM 582 CA PHE A 41 21.710 -1.140 2.013 1.00 0.00 C ATOM 583 C PHE A 41 22.999 -1.445 2.780 1.00 0.00 C ATOM 584 O PHE A 41 23.798 -0.561 3.079 1.00 0.00 O ATOM 585 CB PHE A 41 20.480 -1.229 2.931 1.00 0.00 C ATOM 586 CG PHE A 41 20.343 -2.427 3.862 1.00 0.00 C ATOM 587 CD1 PHE A 41 20.166 -3.726 3.350 1.00 0.00 C ATOM 588 CD2 PHE A 41 20.413 -2.238 5.257 1.00 0.00 C ATOM 589 CE1 PHE A 41 20.111 -4.829 4.220 1.00 0.00 C ATOM 590 CE2 PHE A 41 20.319 -3.337 6.127 1.00 0.00 C ATOM 591 CZ PHE A 41 20.172 -4.634 5.609 1.00 0.00 C ATOM 0 H PHE A 41 20.590 -2.409 0.796 1.00 0.00 H new ATOM 0 HA PHE A 41 21.808 -0.118 1.647 1.00 0.00 H new ATOM 0 HB2 PHE A 41 20.462 -0.329 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 41 19.593 -1.200 2.298 1.00 0.00 H new ATOM 0 HD1 PHE A 41 20.072 -3.876 2.285 1.00 0.00 H new ATOM 0 HD2 PHE A 41 20.539 -1.244 5.659 1.00 0.00 H new ATOM 0 HE1 PHE A 41 20.022 -5.828 3.819 1.00 0.00 H new ATOM 0 HE2 PHE A 41 20.360 -3.184 7.195 1.00 0.00 H new ATOM 0 HZ PHE A 41 20.106 -5.480 6.278 1.00 0.00 H new ATOM 601 N ARG A 42 23.173 -2.734 3.060 1.00 0.00 N ATOM 602 CA ARG A 42 24.327 -3.365 3.680 1.00 0.00 C ATOM 603 C ARG A 42 25.624 -2.938 2.999 1.00 0.00 C ATOM 604 O ARG A 42 26.565 -2.494 3.652 1.00 0.00 O ATOM 605 CB ARG A 42 24.115 -4.878 3.570 1.00 0.00 C ATOM 606 CG ARG A 42 25.112 -5.758 4.342 1.00 0.00 C ATOM 607 CD ARG A 42 26.474 -5.952 3.654 1.00 0.00 C ATOM 608 NE ARG A 42 26.341 -6.259 2.222 1.00 0.00 N ATOM 609 CZ ARG A 42 25.906 -7.420 1.702 1.00 0.00 C ATOM 610 NH1 ARG A 42 25.656 -8.477 2.488 1.00 0.00 N ATOM 611 NH2 ARG A 42 25.715 -7.520 0.380 1.00 0.00 N ATOM 0 H ARG A 42 22.449 -3.417 2.839 1.00 0.00 H new ATOM 0 HA ARG A 42 24.418 -3.062 4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 42 23.109 -5.110 3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 42 24.157 -5.155 2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 42 25.278 -5.317 5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 42 24.661 -6.737 4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 42 27.071 -5.048 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 42 27.015 -6.760 4.147 1.00 0.00 H new ATOM 0 HE ARG A 42 26.602 -5.525 1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 42 25.795 -8.407 3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 42 25.326 -9.351 2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 42 25.899 -6.719 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 42 25.385 -8.397 -0.023 1.00 0.00 H new ATOM 625 N ASN A 43 25.659 -3.114 1.678 1.00 0.00 N ATOM 626 CA ASN A 43 26.826 -2.877 0.843 1.00 0.00 C ATOM 627 C ASN A 43 27.159 -1.390 0.752 1.00 0.00 C ATOM 628 O ASN A 43 28.330 -1.017 0.773 1.00 0.00 O ATOM 629 CB ASN A 43 26.577 -3.463 -0.550 1.00 0.00 C ATOM 630 CG ASN A 43 27.806 -3.316 -1.444 1.00 0.00 C ATOM 631 OD1 ASN A 43 27.851 -2.440 -2.304 1.00 0.00 O ATOM 632 ND2 ASN A 43 28.811 -4.171 -1.241 1.00 0.00 N ATOM 0 H ASN A 43 24.849 -3.435 1.148 1.00 0.00 H new ATOM 0 HA ASN A 43 27.685 -3.370 1.297 1.00 0.00 H new ATOM 0 HB2 ASN A 43 26.314 -4.517 -0.461 1.00 0.00 H new ATOM 0 HB3 ASN A 43 25.727 -2.960 -1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 43 29.655 -4.110 -1.811 1.00 0.00 H new ATOM 0 HD22 ASN A 43 28.735 -4.885 -0.516 1.00 0.00 H new ATOM 639 N GLN A 44 26.116 -0.565 0.627 1.00 0.00 N ATOM 640 CA GLN A 44 26.160 0.865 0.418 1.00 0.00 C ATOM 641 C GLN A 44 26.939 1.633 1.487 1.00 0.00 C ATOM 642 O GLN A 44 27.395 1.071 2.481 1.00 0.00 O ATOM 643 CB GLN A 44 24.730 1.390 0.293 1.00 0.00 C ATOM 644 CG GLN A 44 24.137 0.939 -1.043 1.00 0.00 C ATOM 645 CD GLN A 44 24.302 1.973 -2.154 1.00 0.00 C ATOM 646 OE1 GLN A 44 25.283 2.713 -2.185 1.00 0.00 O ATOM 647 NE2 GLN A 44 23.338 2.022 -3.075 1.00 0.00 N ATOM 0 H GLN A 44 25.158 -0.913 0.674 1.00 0.00 H new ATOM 0 HA GLN A 44 26.713 1.039 -0.505 1.00 0.00 H new ATOM 0 HB2 GLN A 44 24.121 1.018 1.117 1.00 0.00 H new ATOM 0 HB3 GLN A 44 24.724 2.478 0.357 1.00 0.00 H new ATOM 0 HG2 GLN A 44 24.614 0.008 -1.349 1.00 0.00 H new ATOM 0 HG3 GLN A 44 23.077 0.725 -0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 44 22.540 1.390 -3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 44 23.399 2.692 -3.842 1.00 0.00 H new ATOM 656 N ARG A 45 27.074 2.943 1.250 1.00 0.00 N ATOM 657 CA ARG A 45 27.854 3.875 2.052 1.00 0.00 C ATOM 658 C ARG A 45 29.332 3.503 1.946 1.00 0.00 C ATOM 659 O ARG A 45 29.937 3.006 2.893 1.00 0.00 O ATOM 660 CB ARG A 45 27.351 3.957 3.505 1.00 0.00 C ATOM 661 CG ARG A 45 25.837 4.197 3.628 1.00 0.00 C ATOM 662 CD ARG A 45 25.334 5.424 2.854 1.00 0.00 C ATOM 663 NE ARG A 45 26.084 6.644 3.184 1.00 0.00 N ATOM 664 CZ ARG A 45 25.923 7.389 4.292 1.00 0.00 C ATOM 665 NH1 ARG A 45 25.037 7.040 5.235 1.00 0.00 N ATOM 666 NH2 ARG A 45 26.659 8.496 4.453 1.00 0.00 N ATOM 0 H ARG A 45 26.620 3.396 0.457 1.00 0.00 H new ATOM 0 HA ARG A 45 27.726 4.884 1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 45 27.605 3.030 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 45 27.879 4.761 4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 45 25.309 3.313 3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 45 25.583 4.315 4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 45 25.412 5.232 1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 45 24.278 5.580 3.074 1.00 0.00 H new ATOM 0 HE ARG A 45 26.788 6.953 2.514 1.00 0.00 H new ATOM 0 HH11 ARG A 45 24.473 6.198 5.118 1.00 0.00 H new ATOM 0 HH12 ARG A 45 24.927 7.616 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 45 27.335 8.768 3.739 1.00 0.00 H new ATOM 0 HH22 ARG A 45 26.544 9.068 5.290 1.00 0.00 H new ATOM 680 N LYS A 46 29.899 3.734 0.758 1.00 0.00 N ATOM 681 CA LYS A 46 31.189 3.439 0.295 1.00 0.00 C ATOM 682 C LYS A 46 32.125 4.517 0.819 1.00 0.00 C ATOM 683 O LYS A 46 32.265 4.750 2.019 1.00 0.00 O ATOM 684 CB LYS A 46 30.904 3.375 -1.220 1.00 0.00 C ATOM 685 CG LYS A 46 29.811 2.382 -1.668 1.00 0.00 C ATOM 686 CD LYS A 46 29.898 0.960 -1.091 1.00 0.00 C ATOM 687 CE LYS A 46 31.049 0.105 -1.642 1.00 0.00 C ATOM 688 NZ LYS A 46 32.345 0.409 -1.011 1.00 0.00 N ATOM 0 H LYS A 46 29.359 4.196 0.027 1.00 0.00 H new ATOM 0 HA LYS A 46 31.697 2.529 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 46 30.620 4.372 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 46 31.831 3.117 -1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 46 28.840 2.800 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 46 29.839 2.311 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 46 30.003 1.029 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 46 28.957 0.446 -1.288 1.00 0.00 H new ATOM 0 HE2 LYS A 46 30.816 -0.949 -1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 46 31.129 0.263 -2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 32.996 -0.389 -1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 32.748 1.266 -1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 32.207 0.565 0.008 1.00 0.00 H new ATOM 702 N ILE A 47 32.751 5.155 -0.140 1.00 0.00 N ATOM 703 CA ILE A 47 33.634 6.302 -0.004 1.00 0.00 C ATOM 704 C ILE A 47 32.767 7.538 0.257 1.00 0.00 C ATOM 705 O ILE A 47 32.526 8.343 -0.642 1.00 0.00 O ATOM 706 CB ILE A 47 34.534 6.436 -1.250 1.00 0.00 C ATOM 707 CG1 ILE A 47 35.228 5.113 -1.637 1.00 0.00 C ATOM 708 CG2 ILE A 47 35.581 7.543 -1.047 1.00 0.00 C ATOM 709 CD1 ILE A 47 36.069 4.483 -0.521 1.00 0.00 C ATOM 0 H ILE A 47 32.653 4.868 -1.114 1.00 0.00 H new ATOM 0 HA ILE A 47 34.314 6.181 0.839 1.00 0.00 H new ATOM 0 HB ILE A 47 33.877 6.705 -2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 47 34.468 4.397 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 47 35.869 5.293 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 47 36.205 7.621 -1.937 1.00 0.00 H new ATOM 0 HG22 ILE A 47 35.077 8.493 -0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 47 36.205 7.301 -0.187 1.00 0.00 H new ATOM 0 HD11 ILE A 47 36.519 3.558 -0.882 1.00 0.00 H new ATOM 0 HD12 ILE A 47 36.855 5.176 -0.222 1.00 0.00 H new ATOM 0 HD13 ILE A 47 35.432 4.266 0.336 1.00 0.00 H new ATOM 721 N VAL A 48 32.277 7.661 1.496 1.00 0.00 N ATOM 722 CA VAL A 48 31.480 8.789 1.953 1.00 0.00 C ATOM 723 C VAL A 48 32.405 9.987 2.177 1.00 0.00 C ATOM 724 O VAL A 48 33.416 9.803 2.889 1.00 0.00 O ATOM 725 CB VAL A 48 30.718 8.405 3.235 1.00 0.00 C ATOM 726 CG1 VAL A 48 29.946 9.601 3.809 1.00 0.00 C ATOM 727 CG2 VAL A 48 29.723 7.268 2.960 1.00 0.00 C ATOM 728 OXT VAL A 48 32.079 11.068 1.639 1.00 0.00 O ATOM 0 H VAL A 48 32.431 6.959 2.220 1.00 0.00 H new ATOM 0 HA VAL A 48 30.738 9.062 1.203 1.00 0.00 H new ATOM 0 HB VAL A 48 31.464 8.077 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 48 29.420 9.294 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 48 30.644 10.403 4.050 1.00 0.00 H new ATOM 0 HG13 VAL A 48 29.225 9.956 3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 48 29.197 7.014 3.880 1.00 0.00 H new ATOM 0 HG22 VAL A 48 29.003 7.589 2.207 1.00 0.00 H new ATOM 0 HG23 VAL A 48 30.262 6.393 2.597 1.00 0.00 H new TER 738 VAL A 48