USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= -2.29 (180deg=-2.31) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.14 (180deg=-0.545) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.4 K(o=-0.4,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -1.37 K(o=-1.4,f=-4.2) USER MOD Single : A 40 SER OG : rot -20:sc= 1.17 USER MOD Single : A 41 THR OG1 : rot -36:sc= -1.41! USER MOD Single : A 46 TYR OH : rot 30:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -7.29! C(o=-7.3!,f=-15!) USER MOD Single : A 48 GLN : amide:sc= -0.335 K(o=-0.33,f=0.99) USER MOD Single : A 49 GLN : amide:sc= -6.6! C(o=-6.6!,f=-7.5!) USER MOD Single : A 50 GLN : amide:sc= -1.32 K(o=-1.3,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.659 14.762 2.162 1.00 0.45 N ATOM 66 CA VAL A 6 -12.090 13.481 1.755 1.00 0.31 C ATOM 67 C VAL A 6 -12.865 12.325 2.386 1.00 0.33 C ATOM 68 O VAL A 6 -12.743 12.072 3.584 1.00 0.55 O ATOM 69 CB VAL A 6 -10.607 13.387 2.158 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.755 14.261 1.251 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.422 13.788 3.614 1.00 1.06 C ATOM 0 HA VAL A 6 -12.165 13.413 0.670 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.283 12.352 2.044 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.709 14.184 1.549 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.864 13.929 0.219 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.080 15.298 1.335 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.368 13.715 3.880 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.762 14.814 3.755 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -11.004 13.122 4.251 1.00 1.06 H new ATOM 81 N ILE A 7 -13.650 11.610 1.578 1.00 0.27 N ATOM 82 CA ILE A 7 -14.463 10.513 2.094 1.00 0.39 C ATOM 83 C ILE A 7 -14.708 9.446 1.033 1.00 0.46 C ATOM 84 O ILE A 7 -15.831 9.299 0.549 1.00 0.96 O ATOM 85 CB ILE A 7 -15.836 11.007 2.601 1.00 0.68 C ATOM 86 CG1 ILE A 7 -15.679 12.168 3.589 1.00 1.30 C ATOM 87 CG2 ILE A 7 -16.604 9.863 3.247 1.00 1.34 C ATOM 88 CD1 ILE A 7 -15.522 13.519 2.923 1.00 1.92 C ATOM 0 H ILE A 7 -13.738 11.770 0.575 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.897 10.086 2.922 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.400 11.371 1.742 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -16.549 12.195 4.245 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -14.810 11.981 4.220 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -17.569 10.226 3.599 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -16.760 9.070 2.515 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -16.034 9.472 4.090 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -15.416 14.291 3.686 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -14.635 13.511 2.289 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -16.401 13.729 2.314 1.00 1.92 H new ATOM 100 N GLY A 8 -13.673 8.699 0.672 1.00 0.32 N ATOM 101 CA GLY A 8 -13.847 7.669 -0.331 1.00 0.59 C ATOM 102 C GLY A 8 -12.994 6.440 -0.088 1.00 0.39 C ATOM 103 O GLY A 8 -11.770 6.520 0.025 1.00 0.45 O ATOM 0 H GLY A 8 -12.729 8.786 1.050 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.896 7.374 -0.360 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.605 8.082 -1.310 1.00 0.59 H new ATOM 107 N LYS A 9 -13.668 5.305 -0.010 1.00 0.38 N ATOM 108 CA LYS A 9 -13.056 4.017 0.214 1.00 0.33 C ATOM 109 C LYS A 9 -13.969 2.989 -0.432 1.00 0.38 C ATOM 110 O LYS A 9 -15.175 3.219 -0.523 1.00 0.47 O ATOM 111 CB LYS A 9 -12.909 3.756 1.721 1.00 0.47 C ATOM 112 CG LYS A 9 -11.628 3.051 2.107 1.00 0.90 C ATOM 113 CD LYS A 9 -10.774 3.896 3.046 1.00 0.62 C ATOM 114 CE LYS A 9 -11.564 4.358 4.264 1.00 1.13 C ATOM 115 NZ LYS A 9 -12.399 3.265 4.835 1.00 1.60 N ATOM 0 H LYS A 9 -14.683 5.258 -0.104 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.056 3.968 -0.217 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -12.960 4.708 2.250 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -13.755 3.158 2.059 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.867 2.103 2.588 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -11.057 2.818 1.208 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -9.909 3.317 3.371 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -10.393 4.764 2.509 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -10.875 4.724 5.026 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -12.204 5.195 3.985 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -12.933 3.626 5.651 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.063 2.921 4.112 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -11.785 2.483 5.141 1.00 1.60 H new ATOM 129 N ARG A 10 -13.441 1.866 -0.886 1.00 0.41 N ATOM 130 CA ARG A 10 -14.311 0.887 -1.514 1.00 0.57 C ATOM 131 C ARG A 10 -14.922 -0.061 -0.486 1.00 0.63 C ATOM 132 O ARG A 10 -15.591 -1.034 -0.831 1.00 0.82 O ATOM 133 CB ARG A 10 -13.579 0.107 -2.585 1.00 0.61 C ATOM 134 CG ARG A 10 -14.500 -0.656 -3.525 1.00 1.08 C ATOM 135 CD ARG A 10 -15.595 0.241 -4.082 1.00 1.40 C ATOM 136 NE ARG A 10 -16.407 -0.443 -5.087 1.00 2.08 N ATOM 137 CZ ARG A 10 -16.113 -0.473 -6.386 1.00 2.76 C ATOM 138 NH1 ARG A 10 -15.005 0.102 -6.838 1.00 3.07 N ATOM 139 NH2 ARG A 10 -16.923 -1.090 -7.234 1.00 3.63 N ATOM 0 H ARG A 10 -12.454 1.614 -0.836 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.123 1.438 -1.988 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.968 0.795 -3.169 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -12.898 -0.597 -2.107 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.918 -1.074 -4.346 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -14.950 -1.495 -2.994 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -16.236 0.579 -3.267 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -15.145 1.130 -4.524 1.00 1.40 H new ATOM 0 HE ARG A 10 -17.249 -0.926 -4.775 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -14.372 0.571 -6.189 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -14.786 0.075 -7.834 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -17.771 -1.542 -6.892 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -16.698 -1.113 -8.229 1.00 3.63 H new ATOM 153 N VAL A 11 -14.683 0.248 0.781 1.00 0.56 N ATOM 154 CA VAL A 11 -15.194 -0.524 1.904 1.00 0.69 C ATOM 155 C VAL A 11 -15.197 0.352 3.160 1.00 0.70 C ATOM 156 O VAL A 11 -15.279 1.576 3.065 1.00 0.76 O ATOM 157 CB VAL A 11 -14.361 -1.799 2.158 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.259 -2.920 2.668 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.616 -2.252 0.911 1.00 1.06 C ATOM 0 H VAL A 11 -14.122 1.052 1.061 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.208 -0.840 1.661 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.616 -1.557 2.916 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.661 -3.814 2.844 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.732 -2.611 3.600 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.027 -3.137 1.926 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.043 -3.152 1.136 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.332 -2.466 0.117 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.938 -1.463 0.585 1.00 1.06 H new ATOM 169 N GLY A 12 -15.108 -0.267 4.330 1.00 0.78 N ATOM 170 CA GLY A 12 -15.107 0.489 5.570 1.00 0.98 C ATOM 171 C GLY A 12 -13.708 0.745 6.099 1.00 0.78 C ATOM 172 O GLY A 12 -12.729 0.226 5.563 1.00 1.06 O ATOM 0 H GLY A 12 -15.036 -1.278 4.444 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.610 1.442 5.410 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.682 -0.053 6.321 1.00 0.98 H new ATOM 176 N ASP A 13 -13.616 1.551 7.152 1.00 0.82 N ATOM 177 CA ASP A 13 -12.330 1.875 7.760 1.00 0.83 C ATOM 178 C ASP A 13 -12.022 0.927 8.913 1.00 0.82 C ATOM 179 O ASP A 13 -11.659 1.359 10.007 1.00 1.06 O ATOM 180 CB ASP A 13 -12.328 3.320 8.261 1.00 1.20 C ATOM 181 CG ASP A 13 -13.451 3.593 9.243 1.00 1.80 C ATOM 182 OD1 ASP A 13 -13.257 3.343 10.452 1.00 2.26 O ATOM 183 OD2 ASP A 13 -14.526 4.055 8.803 1.00 2.47 O ATOM 0 H ASP A 13 -14.418 1.992 7.603 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.557 1.760 7.000 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -11.372 3.535 8.738 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -12.420 3.996 7.411 1.00 1.20 H new ATOM 188 N ASP A 14 -12.170 -0.369 8.659 1.00 0.89 N ATOM 189 CA ASP A 14 -11.912 -1.378 9.676 1.00 1.16 C ATOM 190 C ASP A 14 -10.706 -2.243 9.302 1.00 0.89 C ATOM 191 O ASP A 14 -9.569 -1.910 9.636 1.00 1.09 O ATOM 192 CB ASP A 14 -13.155 -2.247 9.883 1.00 1.77 C ATOM 193 CG ASP A 14 -14.267 -1.510 10.603 1.00 2.51 C ATOM 194 OD1 ASP A 14 -15.099 -0.877 9.920 1.00 3.29 O ATOM 195 OD2 ASP A 14 -14.306 -1.566 11.851 1.00 2.64 O ATOM 0 H ASP A 14 -12.467 -0.744 7.758 1.00 0.89 H new ATOM 0 HA ASP A 14 -11.679 -0.869 10.611 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -13.519 -2.591 8.915 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -12.883 -3.134 10.454 1.00 1.77 H new ATOM 200 N GLY A 15 -10.956 -3.351 8.609 1.00 0.88 N ATOM 201 CA GLY A 15 -9.880 -4.235 8.206 1.00 1.20 C ATOM 202 C GLY A 15 -10.211 -4.982 6.932 1.00 1.08 C ATOM 203 O GLY A 15 -9.730 -6.092 6.710 1.00 1.44 O ATOM 0 H GLY A 15 -11.887 -3.651 8.320 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -8.969 -3.655 8.060 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -9.679 -4.950 9.004 1.00 1.20 H new ATOM 207 N LYS A 16 -11.034 -4.367 6.091 1.00 0.67 N ATOM 208 CA LYS A 16 -11.442 -4.980 4.838 1.00 0.55 C ATOM 209 C LYS A 16 -11.735 -3.920 3.784 1.00 0.43 C ATOM 210 O LYS A 16 -12.852 -3.818 3.287 1.00 0.44 O ATOM 211 CB LYS A 16 -12.678 -5.857 5.057 1.00 0.64 C ATOM 212 CG LYS A 16 -12.423 -7.054 5.959 1.00 1.62 C ATOM 213 CD LYS A 16 -13.663 -7.923 6.100 1.00 1.99 C ATOM 214 CE LYS A 16 -14.180 -8.378 4.745 1.00 2.62 C ATOM 215 NZ LYS A 16 -15.331 -9.316 4.875 1.00 3.40 N ATOM 0 H LYS A 16 -11.431 -3.442 6.257 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.621 -5.602 4.480 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.472 -5.249 5.490 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.038 -6.211 4.091 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -11.605 -7.649 5.552 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -12.107 -6.708 6.943 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -13.431 -8.794 6.713 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -14.442 -7.366 6.620 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -14.484 -7.509 4.162 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -13.375 -8.865 4.194 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -15.654 -9.603 3.929 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -15.034 -10.158 5.409 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -16.109 -8.843 5.378 1.00 3.40 H new ATOM 229 N THR A 17 -10.717 -3.143 3.442 1.00 0.36 N ATOM 230 CA THR A 17 -10.852 -2.096 2.439 1.00 0.27 C ATOM 231 C THR A 17 -10.625 -2.657 1.049 1.00 0.26 C ATOM 232 O THR A 17 -10.290 -3.831 0.895 1.00 0.33 O ATOM 233 CB THR A 17 -9.862 -0.954 2.680 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.147 0.126 1.792 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.423 -1.420 2.488 1.00 0.32 C ATOM 0 H THR A 17 -9.784 -3.219 3.847 1.00 0.36 H new ATOM 0 HA THR A 17 -11.866 -1.705 2.520 1.00 0.27 H new ATOM 0 HB THR A 17 -9.973 -0.618 3.711 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.512 0.856 1.950 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.744 -0.586 2.666 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.204 -2.223 3.191 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.291 -1.784 1.469 1.00 0.32 H new ATOM 243 N ILE A 18 -10.806 -1.823 0.032 1.00 0.22 N ATOM 244 CA ILE A 18 -10.644 -2.294 -1.328 1.00 0.26 C ATOM 245 C ILE A 18 -10.074 -1.242 -2.284 1.00 0.19 C ATOM 246 O ILE A 18 -9.107 -1.531 -2.987 1.00 0.20 O ATOM 247 CB ILE A 18 -11.988 -2.885 -1.844 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.150 -4.316 -1.331 1.00 0.50 C ATOM 249 CG2 ILE A 18 -12.105 -2.860 -3.367 1.00 0.46 C ATOM 250 CD1 ILE A 18 -13.404 -4.996 -1.833 1.00 1.17 C ATOM 0 H ILE A 18 -11.059 -0.839 0.124 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.892 -3.083 -1.307 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.787 -2.252 -1.457 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.282 -4.903 -1.632 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.164 -4.304 -0.241 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -13.063 -3.285 -3.665 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -12.039 -1.831 -3.720 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.296 -3.446 -3.804 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -13.455 -6.008 -1.430 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -14.278 -4.432 -1.509 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -13.383 -5.040 -2.922 1.00 1.17 H new ATOM 262 N GLU A 19 -10.634 -0.034 -2.334 1.00 0.17 N ATOM 263 CA GLU A 19 -10.106 0.938 -3.285 1.00 0.15 C ATOM 264 C GLU A 19 -10.290 2.393 -2.878 1.00 0.17 C ATOM 265 O GLU A 19 -11.182 2.756 -2.113 1.00 0.29 O ATOM 266 CB GLU A 19 -10.683 0.716 -4.677 1.00 0.23 C ATOM 267 CG GLU A 19 -10.239 -0.583 -5.336 1.00 0.78 C ATOM 268 CD GLU A 19 -8.751 -0.611 -5.627 1.00 1.29 C ATOM 269 OE1 GLU A 19 -8.262 0.315 -6.307 1.00 1.92 O ATOM 270 OE2 GLU A 19 -8.075 -1.561 -5.178 1.00 1.76 O ATOM 0 H GLU A 19 -11.414 0.283 -1.758 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.031 0.758 -3.292 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.771 0.725 -4.613 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -10.395 1.551 -5.315 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.494 -1.421 -4.687 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -10.790 -0.721 -6.266 1.00 0.78 H new ATOM 277 N TYR A 20 -9.416 3.198 -3.467 1.00 0.13 N ATOM 278 CA TYR A 20 -9.323 4.643 -3.244 1.00 0.13 C ATOM 279 C TYR A 20 -10.294 5.524 -4.044 1.00 0.13 C ATOM 280 O TYR A 20 -10.565 5.297 -5.222 1.00 0.17 O ATOM 281 CB TYR A 20 -7.881 5.092 -3.519 1.00 0.14 C ATOM 282 CG TYR A 20 -7.342 4.751 -4.914 1.00 0.17 C ATOM 283 CD1 TYR A 20 -8.119 4.098 -5.872 1.00 0.20 C ATOM 284 CD2 TYR A 20 -6.037 5.087 -5.267 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.614 3.800 -7.123 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.531 4.791 -6.518 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.323 4.147 -7.441 1.00 0.31 C ATOM 288 OH TYR A 20 -5.820 3.850 -8.686 1.00 0.38 O ATOM 0 H TYR A 20 -8.727 2.856 -4.137 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.620 4.789 -2.206 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.821 6.171 -3.378 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.228 4.637 -2.774 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -9.134 3.820 -5.631 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.408 5.590 -4.548 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.233 3.295 -7.850 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.517 5.064 -6.771 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.894 4.164 -8.748 1.00 0.38 H new ATOM 298 N LEU A 21 -10.820 6.545 -3.354 1.00 0.13 N ATOM 299 CA LEU A 21 -11.706 7.531 -3.945 1.00 0.15 C ATOM 300 C LEU A 21 -11.569 8.856 -3.187 1.00 0.18 C ATOM 301 O LEU A 21 -11.826 8.914 -1.988 1.00 0.25 O ATOM 302 CB LEU A 21 -13.157 7.046 -3.904 1.00 0.20 C ATOM 303 CG LEU A 21 -13.861 7.000 -5.260 1.00 0.80 C ATOM 304 CD1 LEU A 21 -13.783 8.355 -5.947 1.00 1.67 C ATOM 305 CD2 LEU A 21 -13.250 5.921 -6.140 1.00 1.26 C ATOM 0 H LEU A 21 -10.635 6.702 -2.363 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.427 7.679 -4.988 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.179 6.048 -3.466 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.724 7.698 -3.239 1.00 0.20 H new ATOM 0 HG LEU A 21 -14.911 6.757 -5.095 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.289 8.304 -6.911 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.265 9.108 -5.323 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -12.738 8.626 -6.100 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.763 5.902 -7.102 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -12.193 6.135 -6.297 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -13.356 4.951 -5.653 1.00 1.26 H new ATOM 317 N VAL A 22 -11.127 9.916 -3.859 1.00 0.18 N ATOM 318 CA VAL A 22 -11.000 11.211 -3.197 1.00 0.23 C ATOM 319 C VAL A 22 -12.119 12.141 -3.678 1.00 0.27 C ATOM 320 O VAL A 22 -12.542 12.067 -4.832 1.00 0.51 O ATOM 321 CB VAL A 22 -9.595 11.859 -3.422 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.643 13.388 -3.497 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.652 11.442 -2.307 1.00 0.55 C ATOM 0 H VAL A 22 -10.856 9.906 -4.842 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.096 11.053 -2.123 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.236 11.499 -4.386 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.637 13.776 -3.654 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.283 13.692 -4.326 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.044 13.786 -2.565 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.674 11.896 -2.468 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.052 11.773 -1.349 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.552 10.357 -2.302 1.00 0.55 H new ATOM 333 N LYS A 23 -12.593 13.010 -2.795 1.00 0.37 N ATOM 334 CA LYS A 23 -13.650 13.947 -3.149 1.00 0.43 C ATOM 335 C LYS A 23 -13.513 15.239 -2.359 1.00 0.50 C ATOM 336 O LYS A 23 -14.050 15.373 -1.260 1.00 0.69 O ATOM 337 CB LYS A 23 -15.030 13.329 -2.910 1.00 0.52 C ATOM 338 CG LYS A 23 -15.338 12.154 -3.825 1.00 0.58 C ATOM 339 CD LYS A 23 -15.020 10.824 -3.162 1.00 1.00 C ATOM 340 CE LYS A 23 -15.924 10.566 -1.967 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.363 10.706 -2.319 1.00 1.88 N ATOM 0 H LYS A 23 -12.264 13.085 -1.833 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.551 14.175 -4.210 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.096 12.999 -1.873 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -15.791 14.096 -3.049 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.391 12.178 -4.105 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -14.761 12.249 -4.745 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.135 10.018 -3.887 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -13.979 10.817 -2.840 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.740 9.563 -1.583 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -15.676 11.264 -1.167 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -17.945 10.253 -1.586 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.608 11.715 -2.382 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.542 10.248 -3.235 1.00 1.88 H new ATOM 355 N TRP A 24 -12.787 16.188 -2.935 1.00 0.52 N ATOM 356 CA TRP A 24 -12.566 17.477 -2.302 1.00 0.60 C ATOM 357 C TRP A 24 -13.883 18.205 -2.074 1.00 0.73 C ATOM 358 O TRP A 24 -14.950 17.700 -2.427 1.00 1.03 O ATOM 359 CB TRP A 24 -11.636 18.317 -3.170 1.00 0.74 C ATOM 360 CG TRP A 24 -10.304 17.671 -3.319 1.00 0.73 C ATOM 361 CD1 TRP A 24 -9.646 17.376 -4.475 1.00 0.80 C ATOM 362 CD2 TRP A 24 -9.487 17.199 -2.254 1.00 0.75 C ATOM 363 NE1 TRP A 24 -8.454 16.755 -4.189 1.00 0.88 N ATOM 364 CE2 TRP A 24 -8.336 16.635 -2.827 1.00 0.86 C ATOM 365 CE3 TRP A 24 -9.620 17.205 -0.864 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.323 16.079 -2.054 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -8.618 16.655 -0.101 1.00 0.84 C ATOM 368 CH2 TRP A 24 -7.485 16.098 -0.696 1.00 0.98 C ATOM 0 H TRP A 24 -12.339 16.086 -3.846 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.102 17.315 -1.329 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -12.084 18.461 -4.153 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -11.515 19.305 -2.727 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -10.007 17.597 -5.468 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -7.770 16.436 -4.875 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -10.494 17.634 -0.397 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -6.443 15.649 -2.508 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -8.709 16.654 0.975 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -6.717 15.671 -0.068 1.00 0.98 H new ATOM 433 N ASP A 29 -14.719 13.942 -7.001 1.00 0.58 N ATOM 434 CA ASP A 29 -13.966 13.122 -7.943 1.00 0.43 C ATOM 435 C ASP A 29 -12.693 13.829 -8.392 1.00 0.38 C ATOM 436 O ASP A 29 -12.591 14.285 -9.531 1.00 0.52 O ATOM 437 CB ASP A 29 -14.826 12.776 -9.158 1.00 0.61 C ATOM 438 CG ASP A 29 -14.096 11.889 -10.148 1.00 1.33 C ATOM 439 OD1 ASP A 29 -13.399 12.433 -11.032 1.00 2.22 O ATOM 440 OD2 ASP A 29 -14.222 10.651 -10.042 1.00 1.36 O ATOM 0 HA ASP A 29 -13.685 12.201 -7.432 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.735 12.274 -8.826 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -15.134 13.696 -9.656 1.00 0.61 H new ATOM 445 N ALA A 30 -11.726 13.917 -7.486 1.00 0.32 N ATOM 446 CA ALA A 30 -10.453 14.564 -7.781 1.00 0.35 C ATOM 447 C ALA A 30 -9.384 13.538 -8.086 1.00 0.37 C ATOM 448 O ALA A 30 -8.899 13.420 -9.212 1.00 0.71 O ATOM 449 CB ALA A 30 -10.033 15.448 -6.621 1.00 0.40 C ATOM 0 H ALA A 30 -11.800 13.547 -6.538 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.581 15.188 -8.666 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.081 15.925 -6.853 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.791 16.213 -6.453 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.925 14.841 -5.722 1.00 0.40 H new ATOM 455 N THR A 31 -9.030 12.810 -7.060 1.00 0.31 N ATOM 456 CA THR A 31 -8.025 11.760 -7.153 1.00 0.29 C ATOM 457 C THR A 31 -8.497 10.512 -6.389 1.00 0.20 C ATOM 458 O THR A 31 -9.552 9.966 -6.716 1.00 0.19 O ATOM 459 CB THR A 31 -6.653 12.255 -6.642 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.370 13.550 -7.187 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.545 11.290 -7.038 1.00 1.25 C ATOM 0 H THR A 31 -9.427 12.922 -6.127 1.00 0.31 H new ATOM 0 HA THR A 31 -7.896 11.490 -8.201 1.00 0.29 H new ATOM 0 HB THR A 31 -6.695 12.312 -5.554 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.500 13.860 -6.859 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.590 11.661 -6.667 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.746 10.309 -6.607 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.505 11.208 -8.124 1.00 1.25 H new ATOM 469 N TRP A 32 -7.748 10.045 -5.379 1.00 0.18 N ATOM 470 CA TRP A 32 -8.169 8.871 -4.625 1.00 0.16 C ATOM 471 C TRP A 32 -7.611 8.889 -3.199 1.00 0.21 C ATOM 472 O TRP A 32 -6.540 9.442 -2.953 1.00 0.29 O ATOM 473 CB TRP A 32 -7.717 7.607 -5.332 1.00 0.17 C ATOM 474 CG TRP A 32 -7.607 7.737 -6.823 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.470 7.960 -7.545 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.677 7.655 -7.772 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.766 8.019 -8.885 1.00 0.35 N ATOM 478 CE2 TRP A 32 -8.115 7.836 -9.050 1.00 0.34 C ATOM 479 CE3 TRP A 32 -10.055 7.445 -7.665 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.884 7.813 -10.211 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.816 7.424 -8.818 1.00 0.40 C ATOM 482 CH2 TRP A 32 -10.229 7.605 -10.077 1.00 0.44 C ATOM 0 H TRP A 32 -6.866 10.457 -5.075 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.257 8.889 -4.565 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.748 7.309 -4.933 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.418 6.805 -5.100 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.482 8.073 -7.124 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -6.092 8.174 -9.635 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.516 7.302 -6.699 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -8.434 7.954 -11.183 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.882 7.265 -8.747 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.851 7.580 -10.959 1.00 0.44 H new ATOM 493 N GLU A 33 -8.344 8.284 -2.257 1.00 0.20 N ATOM 494 CA GLU A 33 -7.906 8.231 -0.864 1.00 0.26 C ATOM 495 C GLU A 33 -7.096 6.937 -0.581 1.00 0.26 C ATOM 496 O GLU A 33 -5.869 6.963 -0.670 1.00 0.30 O ATOM 497 CB GLU A 33 -9.095 8.399 0.089 1.00 0.30 C ATOM 498 CG GLU A 33 -9.464 9.842 0.375 1.00 0.47 C ATOM 499 CD GLU A 33 -10.224 9.991 1.676 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.441 9.709 1.685 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.605 10.386 2.685 1.00 1.06 O ATOM 0 H GLU A 33 -9.238 7.827 -2.436 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.232 9.068 -0.682 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.961 7.892 -0.336 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.864 7.901 1.031 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.558 10.446 0.415 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.070 10.230 -0.444 1.00 0.47 H new ATOM 508 N PRO A 34 -7.751 5.793 -0.229 1.00 0.25 N ATOM 509 CA PRO A 34 -7.090 4.505 0.039 1.00 0.28 C ATOM 510 C PRO A 34 -5.723 4.308 -0.646 1.00 0.30 C ATOM 511 O PRO A 34 -4.730 4.845 -0.176 1.00 0.60 O ATOM 512 CB PRO A 34 -8.157 3.541 -0.453 1.00 0.30 C ATOM 513 CG PRO A 34 -9.397 4.152 0.059 1.00 0.28 C ATOM 514 CD PRO A 34 -9.202 5.642 -0.008 1.00 0.24 C ATOM 0 HA PRO A 34 -6.800 4.381 1.082 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.162 3.461 -1.540 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.008 2.535 -0.060 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.255 3.846 -0.539 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.592 3.833 1.083 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.779 6.086 -0.819 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.520 6.130 0.913 1.00 0.24 H new ATOM 522 N GLN A 35 -5.629 3.537 -1.732 1.00 0.28 N ATOM 523 CA GLN A 35 -4.328 3.339 -2.379 1.00 0.26 C ATOM 524 C GLN A 35 -3.807 4.612 -3.067 1.00 0.23 C ATOM 525 O GLN A 35 -3.481 4.596 -4.254 1.00 0.26 O ATOM 526 CB GLN A 35 -4.340 2.155 -3.363 1.00 0.40 C ATOM 527 CG GLN A 35 -5.676 1.890 -4.040 1.00 0.84 C ATOM 528 CD GLN A 35 -5.590 0.781 -5.071 1.00 1.32 C ATOM 529 OE1 GLN A 35 -5.800 -0.391 -4.759 1.00 2.07 O ATOM 530 NE2 GLN A 35 -5.279 1.148 -6.309 1.00 1.84 N ATOM 0 H GLN A 35 -6.411 3.052 -2.172 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.634 3.097 -1.574 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -3.590 2.335 -4.133 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -4.037 1.255 -2.828 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -6.417 1.625 -3.286 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -6.024 2.804 -4.521 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -5.113 2.131 -6.523 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -5.206 0.446 -7.046 1.00 1.84 H new ATOM 539 N ASP A 36 -3.733 5.709 -2.306 1.00 0.25 N ATOM 540 CA ASP A 36 -3.253 6.993 -2.805 1.00 0.29 C ATOM 541 C ASP A 36 -2.696 7.820 -1.648 1.00 0.34 C ATOM 542 O ASP A 36 -3.335 8.763 -1.202 1.00 0.51 O ATOM 543 CB ASP A 36 -4.390 7.758 -3.492 1.00 0.34 C ATOM 544 CG ASP A 36 -4.182 7.882 -4.988 1.00 0.53 C ATOM 545 OD1 ASP A 36 -4.003 6.840 -5.652 1.00 0.83 O ATOM 546 OD2 ASP A 36 -4.208 9.021 -5.498 1.00 0.83 O ATOM 0 H ASP A 36 -4.006 5.727 -1.323 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.463 6.814 -3.534 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.335 7.249 -3.300 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.470 8.754 -3.055 1.00 0.34 H new ATOM 551 N ASN A 37 -1.489 7.507 -1.189 1.00 0.29 N ATOM 552 CA ASN A 37 -0.900 8.221 -0.054 1.00 0.34 C ATOM 553 C ASN A 37 -0.129 9.464 -0.490 1.00 0.48 C ATOM 554 O ASN A 37 0.907 9.796 0.086 1.00 0.58 O ATOM 555 CB ASN A 37 0.023 7.290 0.734 1.00 0.34 C ATOM 556 CG ASN A 37 0.554 7.936 1.999 1.00 0.67 C ATOM 557 OD1 ASN A 37 -0.121 8.758 2.619 1.00 1.41 O ATOM 558 ND2 ASN A 37 1.771 7.572 2.385 1.00 1.45 N ATOM 0 H ASN A 37 -0.901 6.771 -1.579 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.723 8.549 0.581 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.519 6.381 0.994 1.00 0.34 H new ATOM 0 HB3 ASN A 37 0.860 6.993 0.102 1.00 0.34 H new ATOM 0 HD21 ASN A 37 2.182 7.977 3.226 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.295 6.887 1.841 1.00 1.45 H new ATOM 565 N VAL A 38 -0.642 10.145 -1.507 1.00 0.54 N ATOM 566 CA VAL A 38 -0.021 11.369 -2.003 1.00 0.71 C ATOM 567 C VAL A 38 -0.516 12.591 -1.221 1.00 0.76 C ATOM 568 O VAL A 38 -0.923 13.596 -1.804 1.00 1.43 O ATOM 569 CB VAL A 38 -0.305 11.567 -3.508 1.00 0.94 C ATOM 570 CG1 VAL A 38 -1.799 11.691 -3.763 1.00 1.55 C ATOM 571 CG2 VAL A 38 0.440 12.784 -4.041 1.00 1.64 C ATOM 0 H VAL A 38 -1.488 9.871 -2.006 1.00 0.54 H new ATOM 0 HA VAL A 38 1.055 11.269 -1.859 1.00 0.71 H new ATOM 0 HB VAL A 38 0.057 10.688 -4.042 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -1.976 11.830 -4.830 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -2.302 10.784 -3.427 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -2.192 12.548 -3.216 1.00 1.55 H new ATOM 0 HG21 VAL A 38 0.226 12.905 -5.103 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.116 13.674 -3.502 1.00 1.64 H new ATOM 0 HG23 VAL A 38 1.512 12.645 -3.900 1.00 1.64 H new ATOM 581 N ASP A 39 -0.479 12.492 0.105 1.00 0.68 N ATOM 582 CA ASP A 39 -0.917 13.578 0.980 1.00 0.69 C ATOM 583 C ASP A 39 -0.427 13.331 2.398 1.00 0.71 C ATOM 584 O ASP A 39 0.162 14.200 3.041 1.00 1.42 O ATOM 585 CB ASP A 39 -2.442 13.705 0.957 1.00 0.74 C ATOM 586 CG ASP A 39 -2.950 14.773 1.902 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.592 15.955 1.712 1.00 1.35 O ATOM 588 OD2 ASP A 39 -3.704 14.427 2.835 1.00 2.06 O ATOM 0 H ASP A 39 -0.148 11.665 0.601 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.491 14.513 0.617 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.769 13.936 -0.057 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.887 12.747 1.224 1.00 0.74 H new ATOM 593 N SER A 40 -0.691 12.127 2.860 1.00 0.43 N ATOM 594 CA SER A 40 -0.270 11.670 4.181 1.00 0.32 C ATOM 595 C SER A 40 -1.019 12.339 5.331 1.00 0.26 C ATOM 596 O SER A 40 -0.680 12.125 6.494 1.00 0.31 O ATOM 597 CB SER A 40 1.235 11.881 4.353 1.00 0.41 C ATOM 598 OG SER A 40 1.673 11.421 5.620 1.00 1.39 O ATOM 0 H SER A 40 -1.208 11.426 2.329 1.00 0.43 H new ATOM 0 HA SER A 40 -0.515 10.609 4.228 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.772 11.352 3.565 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.472 12.940 4.245 1.00 0.41 H new ATOM 0 HG SER A 40 0.908 11.366 6.230 1.00 1.39 H new ATOM 604 N THR A 41 -2.030 13.139 5.026 1.00 0.25 N ATOM 605 CA THR A 41 -2.796 13.805 6.079 1.00 0.26 C ATOM 606 C THR A 41 -4.264 13.416 6.029 1.00 0.24 C ATOM 607 O THR A 41 -4.768 12.757 6.937 1.00 0.27 O ATOM 608 CB THR A 41 -2.669 15.338 5.997 1.00 0.37 C ATOM 609 OG1 THR A 41 -3.198 15.811 4.755 1.00 1.39 O ATOM 610 CG2 THR A 41 -1.216 15.770 6.132 1.00 1.35 C ATOM 0 H THR A 41 -2.339 13.343 4.076 1.00 0.25 H new ATOM 0 HA THR A 41 -2.373 13.471 7.027 1.00 0.26 H new ATOM 0 HB THR A 41 -3.239 15.769 6.820 1.00 0.37 H new ATOM 0 HG1 THR A 41 -2.992 15.167 4.045 1.00 1.39 H new ATOM 0 HG21 THR A 41 -1.152 16.856 6.071 1.00 1.35 H new ATOM 0 HG22 THR A 41 -0.825 15.437 7.094 1.00 1.35 H new ATOM 0 HG23 THR A 41 -0.628 15.326 5.328 1.00 1.35 H new ATOM 618 N LEU A 42 -4.949 13.827 4.974 1.00 0.29 N ATOM 619 CA LEU A 42 -6.360 13.508 4.822 1.00 0.32 C ATOM 620 C LEU A 42 -6.543 12.166 4.127 1.00 0.26 C ATOM 621 O LEU A 42 -7.594 11.536 4.250 1.00 0.29 O ATOM 622 CB LEU A 42 -7.076 14.609 4.037 1.00 0.46 C ATOM 623 CG LEU A 42 -7.329 15.901 4.817 1.00 0.95 C ATOM 624 CD1 LEU A 42 -6.027 16.455 5.375 1.00 1.83 C ATOM 625 CD2 LEU A 42 -8.009 16.932 3.930 1.00 1.60 C ATOM 0 H LEU A 42 -4.554 14.380 4.213 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.799 13.442 5.817 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.485 14.846 3.152 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -8.032 14.221 3.687 1.00 0.46 H new ATOM 0 HG LEU A 42 -7.990 15.673 5.653 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.229 17.374 5.926 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -5.577 15.722 6.044 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -5.341 16.667 4.555 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -8.182 17.845 4.500 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -7.371 17.154 3.075 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -8.962 16.538 3.579 1.00 1.60 H new ATOM 637 N VAL A 43 -5.522 11.728 3.395 1.00 0.25 N ATOM 638 CA VAL A 43 -5.605 10.461 2.688 1.00 0.27 C ATOM 639 C VAL A 43 -5.063 9.313 3.525 1.00 0.24 C ATOM 640 O VAL A 43 -5.775 8.348 3.790 1.00 0.29 O ATOM 641 CB VAL A 43 -4.859 10.499 1.352 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.209 9.265 0.545 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.189 11.770 0.584 1.00 0.49 C ATOM 0 H VAL A 43 -4.640 12.227 3.279 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.665 10.294 2.495 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.785 10.503 1.541 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.679 9.290 -0.407 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.917 8.373 1.099 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.283 9.243 0.361 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.647 11.775 -0.362 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.261 11.809 0.389 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.896 12.638 1.174 1.00 0.49 H new ATOM 653 N LEU A 44 -3.795 9.424 3.940 1.00 0.20 N ATOM 654 CA LEU A 44 -3.140 8.390 4.753 1.00 0.22 C ATOM 655 C LEU A 44 -4.106 7.782 5.774 1.00 0.25 C ATOM 656 O LEU A 44 -3.955 6.629 6.167 1.00 0.38 O ATOM 657 CB LEU A 44 -1.900 8.970 5.451 1.00 0.23 C ATOM 658 CG LEU A 44 -1.451 8.273 6.743 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.961 6.863 6.450 1.00 1.13 C ATOM 660 CD2 LEU A 44 -0.365 9.084 7.436 1.00 1.29 C ATOM 0 H LEU A 44 -3.199 10.223 3.725 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.824 7.587 4.087 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -1.070 8.947 4.745 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -2.096 10.018 5.679 1.00 0.23 H new ATOM 0 HG LEU A 44 -2.309 8.204 7.412 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.647 6.386 7.379 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.767 6.284 5.999 1.00 1.13 H new ATOM 0 HD13 LEU A 44 -0.117 6.907 5.762 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -0.058 8.575 8.350 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.493 9.185 6.772 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.751 10.073 7.683 1.00 1.29 H new ATOM 672 N LEU A 45 -5.081 8.572 6.216 1.00 0.22 N ATOM 673 CA LEU A 45 -6.081 8.086 7.156 1.00 0.27 C ATOM 674 C LEU A 45 -7.007 7.113 6.448 1.00 0.25 C ATOM 675 O LEU A 45 -7.152 5.970 6.875 1.00 0.29 O ATOM 676 CB LEU A 45 -6.862 9.258 7.756 1.00 0.32 C ATOM 677 CG LEU A 45 -6.001 10.336 8.423 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.881 11.420 9.025 1.00 0.43 C ATOM 679 CD2 LEU A 45 -5.107 9.718 9.488 1.00 0.37 C ATOM 0 H LEU A 45 -5.198 9.547 5.939 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.588 7.564 7.976 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.453 9.723 6.967 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.564 8.868 8.493 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.365 10.792 7.664 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -6.254 12.178 9.495 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.480 11.880 8.239 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.540 10.980 9.773 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.502 10.497 9.952 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.724 9.237 10.247 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.453 8.976 9.029 1.00 0.37 H new ATOM 691 N TYR A 46 -7.640 7.559 5.369 1.00 0.28 N ATOM 692 CA TYR A 46 -8.488 6.665 4.589 1.00 0.27 C ATOM 693 C TYR A 46 -7.620 5.596 3.939 1.00 0.23 C ATOM 694 O TYR A 46 -8.103 4.544 3.529 1.00 0.24 O ATOM 695 CB TYR A 46 -9.285 7.441 3.542 1.00 0.30 C ATOM 696 CG TYR A 46 -10.486 8.159 4.118 1.00 0.39 C ATOM 697 CD1 TYR A 46 -10.329 9.240 4.977 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.778 7.750 3.808 1.00 0.73 C ATOM 699 CE1 TYR A 46 -11.424 9.894 5.509 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.877 8.399 4.337 1.00 0.81 C ATOM 701 CZ TYR A 46 -12.694 9.470 5.185 1.00 0.63 C ATOM 702 OH TYR A 46 -13.788 10.119 5.713 1.00 0.76 O ATOM 0 H TYR A 46 -7.585 8.515 5.019 1.00 0.28 H new ATOM 0 HA TYR A 46 -9.209 6.185 5.250 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.630 8.169 3.062 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.619 6.753 2.766 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -9.335 9.575 5.233 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.925 6.912 3.143 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -11.285 10.733 6.175 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.874 8.069 4.087 1.00 0.81 H new ATOM 0 HH TYR A 46 -13.565 11.060 5.871 1.00 0.76 H new ATOM 712 N GLN A 47 -6.334 5.898 3.822 1.00 0.23 N ATOM 713 CA GLN A 47 -5.374 4.974 3.289 1.00 0.22 C ATOM 714 C GLN A 47 -4.760 4.161 4.400 1.00 0.23 C ATOM 715 O GLN A 47 -3.992 3.251 4.143 1.00 0.23 O ATOM 716 CB GLN A 47 -4.324 5.702 2.467 1.00 0.32 C ATOM 717 CG GLN A 47 -3.069 4.898 2.164 1.00 0.32 C ATOM 718 CD GLN A 47 -2.025 4.984 3.265 1.00 0.48 C ATOM 719 OE1 GLN A 47 -2.344 5.211 4.430 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.762 4.802 2.899 1.00 1.11 N ATOM 0 H GLN A 47 -5.938 6.796 4.098 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.883 4.283 2.617 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.774 6.012 1.524 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -4.036 6.610 2.997 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.342 3.854 2.011 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.634 5.254 1.230 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.536 4.616 1.922 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.018 4.849 3.595 1.00 1.11 H new ATOM 729 N GLN A 48 -5.092 4.462 5.664 1.00 0.27 N ATOM 730 CA GLN A 48 -4.606 3.616 6.758 1.00 0.30 C ATOM 731 C GLN A 48 -5.029 2.199 6.373 1.00 0.26 C ATOM 732 O GLN A 48 -4.399 1.198 6.714 1.00 0.28 O ATOM 733 CB GLN A 48 -5.205 4.033 8.107 1.00 0.35 C ATOM 734 CG GLN A 48 -6.657 3.621 8.298 1.00 0.35 C ATOM 735 CD GLN A 48 -7.301 4.296 9.494 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.877 5.377 9.375 1.00 1.28 O ATOM 737 NE2 GLN A 48 -7.201 3.660 10.656 1.00 1.42 N ATOM 0 H GLN A 48 -5.672 5.253 5.945 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.527 3.701 6.886 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.607 3.598 8.908 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -5.130 5.116 8.206 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.222 3.866 7.399 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.711 2.540 8.423 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -6.714 2.765 10.707 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -7.611 4.066 11.497 1.00 1.42 H new ATOM 746 N GLN A 49 -6.145 2.191 5.634 1.00 0.23 N ATOM 747 CA GLN A 49 -6.704 1.028 5.027 1.00 0.21 C ATOM 748 C GLN A 49 -5.715 0.472 4.008 1.00 0.20 C ATOM 749 O GLN A 49 -5.370 -0.709 4.041 1.00 0.25 O ATOM 750 CB GLN A 49 -8.014 1.428 4.326 1.00 0.22 C ATOM 751 CG GLN A 49 -9.035 2.165 5.194 1.00 0.30 C ATOM 752 CD GLN A 49 -8.883 1.943 6.692 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.433 0.889 7.138 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.280 2.939 7.477 1.00 1.37 N ATOM 0 H GLN A 49 -6.685 3.036 5.450 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.907 0.264 5.777 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.769 2.059 3.472 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.483 0.526 3.932 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.959 3.233 4.990 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -10.036 1.854 4.895 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.647 3.797 7.066 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -9.217 2.845 8.491 1.00 1.37 H new ATOM 763 N GLN A 50 -5.260 1.339 3.098 1.00 0.19 N ATOM 764 CA GLN A 50 -4.328 0.916 2.051 1.00 0.25 C ATOM 765 C GLN A 50 -2.843 1.117 2.356 1.00 0.36 C ATOM 766 O GLN A 50 -2.421 2.150 2.856 1.00 0.49 O ATOM 767 CB GLN A 50 -4.696 1.559 0.730 1.00 0.24 C ATOM 768 CG GLN A 50 -6.119 1.244 0.375 1.00 0.21 C ATOM 769 CD GLN A 50 -6.335 -0.207 -0.022 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.630 -1.107 0.433 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.320 -0.441 -0.880 1.00 1.06 N ATOM 0 H GLN A 50 -5.518 2.325 3.065 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.445 -0.166 1.997 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.561 2.639 0.793 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.030 1.200 -0.055 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.759 1.479 1.226 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.432 1.888 -0.447 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -7.882 0.333 -1.234 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.515 -1.395 -1.185 1.00 1.06 H new ATOM 780 N PRO A 51 -2.012 0.113 2.037 1.00 0.64 N ATOM 781 CA PRO A 51 -0.571 0.221 2.224 1.00 0.78 C ATOM 782 C PRO A 51 0.059 1.071 1.116 1.00 0.62 C ATOM 783 O PRO A 51 1.263 1.328 1.124 1.00 1.00 O ATOM 784 CB PRO A 51 -0.097 -1.227 2.133 1.00 1.17 C ATOM 785 CG PRO A 51 -1.082 -1.883 1.229 1.00 1.36 C ATOM 786 CD PRO A 51 -2.401 -1.196 1.475 1.00 0.98 C ATOM 0 HA PRO A 51 -0.296 0.703 3.162 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.914 -1.290 1.731 1.00 1.17 H new ATOM 0 HB3 PRO A 51 -0.080 -1.702 3.114 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.780 -1.784 0.186 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.154 -2.950 1.440 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.972 -1.083 0.553 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.024 -1.761 2.169 1.00 0.98 H new