USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 356 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 10 LYS NZ :NH3+ 157:sc= 2.17 (180deg=0.522) USER MOD Set 1.2: A 12 TYR OH : rot 180:sc= 0.968 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0965 USER MOD Single : A 8 SER OG : rot -169:sc= -2.81! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 33:sc= 0.0725 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.0011) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0189 (180deg=-0.163) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.18 F(o=-6.1!,f=-2.2) USER MOD Single : A 30 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.99) USER MOD Single : A 33 SER OG : rot 80:sc=0.000725 USER MOD Single : A 37 GLN :FLIP amide:sc= -0.05 F(o=-0.99,f=-0.05) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc=-0.00191 X(o=-0.0019,f=-0.016) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.112 -15.148 3.975 1.00 16.57 N ATOM 2 CA GLY A 1 -9.456 -14.565 4.194 1.00 16.05 C ATOM 3 C GLY A 1 -9.403 -13.062 4.354 1.00 15.39 C ATOM 4 O GLY A 1 -8.811 -12.361 3.531 1.00 15.39 O ATOM 0 H1 GLY A 1 -8.194 -16.179 3.870 1.00 16.57 H new ATOM 0 H2 GLY A 1 -7.695 -14.745 3.112 1.00 16.57 H new ATOM 0 H3 GLY A 1 -7.502 -14.930 4.789 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -10.102 -14.817 3.353 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -9.903 -15.009 5.084 1.00 16.05 H new ATOM 10 N ALA A 2 -10.022 -12.566 5.413 1.00 15.00 N ATOM 11 CA ALA A 2 -10.031 -11.142 5.701 1.00 14.51 C ATOM 12 C ALA A 2 -9.235 -10.848 6.966 1.00 13.72 C ATOM 13 O ALA A 2 -9.717 -11.066 8.079 1.00 13.57 O ATOM 14 CB ALA A 2 -11.463 -10.644 5.843 1.00 14.90 C ATOM 0 H ALA A 2 -10.528 -13.134 6.092 1.00 15.00 H new ATOM 0 HA ALA A 2 -9.560 -10.616 4.871 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -11.457 -9.576 6.059 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -12.004 -10.824 4.914 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -11.954 -11.176 6.658 1.00 14.90 H new ATOM 20 N MET A 3 -8.009 -10.370 6.779 1.00 13.39 N ATOM 21 CA MET A 3 -7.133 -10.004 7.888 1.00 12.79 C ATOM 22 C MET A 3 -7.771 -8.922 8.746 1.00 11.93 C ATOM 23 O MET A 3 -7.855 -9.049 9.968 1.00 11.75 O ATOM 24 CB MET A 3 -5.786 -9.504 7.356 1.00 13.21 C ATOM 25 CG MET A 3 -4.878 -8.930 8.434 1.00 13.71 C ATOM 26 SD MET A 3 -3.370 -8.207 7.762 1.00 14.16 S ATOM 27 CE MET A 3 -2.580 -7.623 9.262 1.00 14.85 C ATOM 0 H MET A 3 -7.595 -10.226 5.858 1.00 13.39 H new ATOM 0 HA MET A 3 -6.975 -10.892 8.500 1.00 12.79 H new ATOM 0 HB2 MET A 3 -5.272 -10.328 6.861 1.00 13.21 H new ATOM 0 HB3 MET A 3 -5.965 -8.740 6.599 1.00 13.21 H new ATOM 0 HG2 MET A 3 -5.422 -8.170 8.994 1.00 13.71 H new ATOM 0 HG3 MET A 3 -4.615 -9.718 9.139 1.00 13.71 H new ATOM 0 HE1 MET A 3 -1.631 -7.149 9.012 1.00 14.85 H new ATOM 0 HE2 MET A 3 -3.228 -6.900 9.757 1.00 14.85 H new ATOM 0 HE3 MET A 3 -2.400 -8.465 9.930 1.00 14.85 H new ATOM 37 N GLU A 4 -8.217 -7.859 8.097 1.00 11.61 N ATOM 38 CA GLU A 4 -8.864 -6.760 8.786 1.00 10.99 C ATOM 39 C GLU A 4 -10.342 -6.726 8.423 1.00 10.29 C ATOM 40 O GLU A 4 -10.702 -6.483 7.269 1.00 10.23 O ATOM 41 CB GLU A 4 -8.187 -5.434 8.435 1.00 11.36 C ATOM 42 CG GLU A 4 -8.694 -4.252 9.246 1.00 11.71 C ATOM 43 CD GLU A 4 -7.817 -3.029 9.095 1.00 12.04 C ATOM 44 OE1 GLU A 4 -8.251 -2.047 8.458 1.00 12.13 O ATOM 45 OE2 GLU A 4 -6.680 -3.045 9.609 1.00 12.38 O ATOM 0 H GLU A 4 -8.141 -7.736 7.087 1.00 11.61 H new ATOM 0 HA GLU A 4 -8.771 -6.909 9.862 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -7.112 -5.534 8.588 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -8.340 -5.228 7.376 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -9.709 -4.009 8.932 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -8.744 -4.532 10.298 1.00 11.71 H new ATOM 52 N VAL A 5 -11.184 -7.004 9.408 1.00 10.00 N ATOM 53 CA VAL A 5 -12.623 -7.068 9.200 1.00 9.55 C ATOM 54 C VAL A 5 -13.172 -5.723 8.736 1.00 8.56 C ATOM 55 O VAL A 5 -13.043 -4.711 9.434 1.00 8.34 O ATOM 56 CB VAL A 5 -13.359 -7.514 10.482 1.00 10.05 C ATOM 57 CG1 VAL A 5 -14.863 -7.549 10.263 1.00 10.49 C ATOM 58 CG2 VAL A 5 -12.856 -8.876 10.936 1.00 10.72 C ATOM 0 H VAL A 5 -10.892 -7.190 10.367 1.00 10.00 H new ATOM 0 HA VAL A 5 -12.800 -7.810 8.421 1.00 9.55 H new ATOM 0 HB VAL A 5 -13.148 -6.785 11.265 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -15.357 -7.866 11.181 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -15.214 -6.555 9.987 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -15.098 -8.251 9.463 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -13.385 -9.176 11.841 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -13.035 -9.610 10.151 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -11.787 -8.819 11.142 1.00 10.72 H new ATOM 68 N GLN A 6 -13.762 -5.735 7.543 1.00 8.21 N ATOM 69 CA GLN A 6 -14.362 -4.553 6.937 1.00 7.51 C ATOM 70 C GLN A 6 -13.342 -3.424 6.820 1.00 6.86 C ATOM 71 O GLN A 6 -13.484 -2.369 7.439 1.00 6.99 O ATOM 72 CB GLN A 6 -15.590 -4.087 7.728 1.00 8.02 C ATOM 73 CG GLN A 6 -16.408 -3.030 6.999 1.00 8.25 C ATOM 74 CD GLN A 6 -17.627 -2.582 7.776 1.00 8.71 C ATOM 75 OE1 GLN A 6 -17.633 -2.574 9.008 1.00 8.94 O ATOM 76 NE2 GLN A 6 -18.672 -2.203 7.059 1.00 9.12 N ATOM 0 H GLN A 6 -13.837 -6.573 6.966 1.00 8.21 H new ATOM 0 HA GLN A 6 -14.690 -4.826 5.934 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -16.226 -4.947 7.939 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -15.265 -3.687 8.688 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -15.776 -2.166 6.797 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -16.725 -3.426 6.034 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -18.626 -2.224 6.040 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -19.523 -1.889 7.525 1.00 9.12 H new ATOM 85 N THR A 7 -12.312 -3.654 6.025 1.00 6.49 N ATOM 86 CA THR A 7 -11.326 -2.625 5.743 1.00 6.18 C ATOM 87 C THR A 7 -11.841 -1.718 4.618 1.00 5.42 C ATOM 88 O THR A 7 -11.230 -1.592 3.552 1.00 5.59 O ATOM 89 CB THR A 7 -9.941 -3.242 5.400 1.00 6.94 C ATOM 90 OG1 THR A 7 -9.027 -2.235 4.946 1.00 7.11 O ATOM 91 CG2 THR A 7 -10.060 -4.342 4.354 1.00 7.53 C ATOM 0 H THR A 7 -12.136 -4.546 5.562 1.00 6.49 H new ATOM 0 HA THR A 7 -11.181 -2.020 6.638 1.00 6.18 H new ATOM 0 HB THR A 7 -9.552 -3.684 6.318 1.00 6.94 H new ATOM 0 HG1 THR A 7 -8.163 -2.648 4.738 1.00 7.11 H new ATOM 0 HG21 THR A 7 -9.072 -4.749 4.140 1.00 7.53 H new ATOM 0 HG22 THR A 7 -10.705 -5.135 4.732 1.00 7.53 H new ATOM 0 HG23 THR A 7 -10.488 -3.930 3.440 1.00 7.53 H new ATOM 99 N SER A 8 -12.986 -1.087 4.893 1.00 4.98 N ATOM 100 CA SER A 8 -13.710 -0.263 3.929 1.00 4.63 C ATOM 101 C SER A 8 -14.229 -1.105 2.762 1.00 3.83 C ATOM 102 O SER A 8 -15.394 -1.514 2.759 1.00 4.10 O ATOM 103 CB SER A 8 -12.844 0.900 3.427 1.00 5.29 C ATOM 104 OG SER A 8 -12.513 1.784 4.489 1.00 5.79 O ATOM 0 H SER A 8 -13.440 -1.137 5.805 1.00 4.98 H new ATOM 0 HA SER A 8 -14.572 0.163 4.443 1.00 4.63 H new ATOM 0 HB2 SER A 8 -11.932 0.510 2.976 1.00 5.29 H new ATOM 0 HB3 SER A 8 -13.377 1.445 2.648 1.00 5.29 H new ATOM 0 HG SER A 8 -12.114 2.600 4.123 1.00 5.79 H new ATOM 110 N GLN A 9 -13.356 -1.396 1.804 1.00 3.35 N ATOM 111 CA GLN A 9 -13.740 -2.139 0.610 1.00 3.09 C ATOM 112 C GLN A 9 -12.511 -2.423 -0.242 1.00 2.31 C ATOM 113 O GLN A 9 -12.276 -3.554 -0.665 1.00 2.73 O ATOM 114 CB GLN A 9 -14.761 -1.345 -0.209 1.00 3.84 C ATOM 115 CG GLN A 9 -15.400 -2.141 -1.334 1.00 4.69 C ATOM 116 CD GLN A 9 -16.340 -1.301 -2.173 1.00 5.61 C ATOM 117 OE1 GLN A 9 -17.526 -1.181 -1.869 1.00 6.18 O ATOM 118 NE2 GLN A 9 -15.821 -0.723 -3.242 1.00 6.12 N ATOM 0 H GLN A 9 -12.373 -1.127 1.832 1.00 3.35 H new ATOM 0 HA GLN A 9 -14.192 -3.082 0.919 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -15.544 -0.983 0.457 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -14.271 -0.468 -0.631 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -14.619 -2.555 -1.972 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -15.948 -2.984 -0.913 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -14.832 -0.847 -3.460 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -16.409 -0.153 -3.850 1.00 6.12 H new ATOM 127 N LYS A 10 -11.723 -1.384 -0.474 1.00 1.81 N ATOM 128 CA LYS A 10 -10.535 -1.488 -1.302 1.00 1.63 C ATOM 129 C LYS A 10 -9.320 -1.767 -0.434 1.00 1.14 C ATOM 130 O LYS A 10 -9.273 -1.364 0.730 1.00 1.76 O ATOM 131 CB LYS A 10 -10.337 -0.200 -2.106 1.00 2.46 C ATOM 132 CG LYS A 10 -10.141 1.039 -1.244 1.00 3.20 C ATOM 133 CD LYS A 10 -10.222 2.308 -2.070 1.00 4.16 C ATOM 134 CE LYS A 10 -10.082 3.550 -1.206 1.00 4.95 C ATOM 135 NZ LYS A 10 -8.730 3.659 -0.596 1.00 5.78 N ATOM 0 H LYS A 10 -11.889 -0.451 -0.096 1.00 1.81 H new ATOM 0 HA LYS A 10 -10.661 -2.315 -2.001 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -9.471 -0.319 -2.757 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -11.202 -0.049 -2.751 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.900 1.063 -0.462 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -9.172 0.988 -0.747 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -9.437 2.301 -2.827 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -11.175 2.338 -2.599 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -10.279 4.435 -1.811 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -10.834 3.529 -0.417 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -8.537 4.652 -0.355 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -8.691 3.079 0.266 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -8.016 3.322 -1.273 1.00 5.78 H new ATOM 149 N SER A 11 -8.343 -2.453 -0.995 1.00 0.75 N ATOM 150 CA SER A 11 -7.162 -2.819 -0.248 1.00 0.74 C ATOM 151 C SER A 11 -5.945 -2.910 -1.166 1.00 0.56 C ATOM 152 O SER A 11 -5.959 -3.619 -2.176 1.00 0.73 O ATOM 153 CB SER A 11 -7.408 -4.139 0.484 1.00 1.28 C ATOM 154 OG SER A 11 -7.854 -5.150 -0.406 1.00 1.89 O ATOM 0 H SER A 11 -8.347 -2.767 -1.966 1.00 0.75 H new ATOM 0 HA SER A 11 -6.952 -2.046 0.491 1.00 0.74 H new ATOM 0 HB2 SER A 11 -6.489 -4.462 0.973 1.00 1.28 H new ATOM 0 HB3 SER A 11 -8.150 -3.989 1.268 1.00 1.28 H new ATOM 0 HG SER A 11 -7.447 -5.013 -1.287 1.00 1.89 H new ATOM 160 N TYR A 12 -4.904 -2.172 -0.815 1.00 0.36 N ATOM 161 CA TYR A 12 -3.689 -2.122 -1.611 1.00 0.21 C ATOM 162 C TYR A 12 -2.629 -3.013 -0.984 1.00 0.17 C ATOM 163 O TYR A 12 -2.254 -2.810 0.166 1.00 0.22 O ATOM 164 CB TYR A 12 -3.152 -0.692 -1.681 1.00 0.26 C ATOM 165 CG TYR A 12 -4.194 0.364 -1.969 1.00 0.28 C ATOM 166 CD1 TYR A 12 -4.933 0.941 -0.946 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.447 0.769 -3.271 1.00 0.74 C ATOM 168 CE1 TYR A 12 -5.895 1.895 -1.216 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.402 1.721 -3.548 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.091 2.325 -2.475 1.00 0.43 C ATOM 171 OH TYR A 12 -7.081 3.231 -2.797 1.00 0.52 O ATOM 0 H TYR A 12 -4.877 -1.594 0.025 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.923 -2.468 -2.618 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.667 -0.455 -0.734 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.384 -0.645 -2.453 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.754 0.640 0.076 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.885 0.330 -4.082 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.493 2.298 -0.412 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.620 2.001 -4.568 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.057 3.414 -3.760 1.00 0.52 H new ATOM 181 N VAL A 13 -2.155 -3.998 -1.721 1.00 0.18 N ATOM 182 CA VAL A 13 -1.123 -4.886 -1.208 1.00 0.20 C ATOM 183 C VAL A 13 0.212 -4.618 -1.892 1.00 0.19 C ATOM 184 O VAL A 13 0.337 -4.779 -3.107 1.00 0.29 O ATOM 185 CB VAL A 13 -1.496 -6.370 -1.398 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.454 -7.277 -0.758 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.877 -6.655 -0.831 1.00 0.43 C ATOM 0 H VAL A 13 -2.463 -4.205 -2.671 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.036 -4.683 -0.141 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.517 -6.579 -2.468 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.739 -8.319 -0.905 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.517 -7.098 -1.219 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.393 -7.065 0.309 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.120 -7.708 -0.976 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.888 -6.423 0.234 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.615 -6.039 -1.344 1.00 0.43 H new ATOM 197 N CYS A 14 1.198 -4.201 -1.111 1.00 0.16 N ATOM 198 CA CYS A 14 2.546 -4.005 -1.625 1.00 0.22 C ATOM 199 C CYS A 14 3.175 -5.358 -1.924 1.00 0.23 C ATOM 200 O CYS A 14 3.359 -6.170 -1.019 1.00 0.21 O ATOM 201 CB CYS A 14 3.407 -3.238 -0.612 1.00 0.26 C ATOM 202 SG CYS A 14 5.169 -3.145 -1.033 1.00 0.59 S ATOM 0 H CYS A 14 1.090 -3.992 -0.119 1.00 0.16 H new ATOM 0 HA CYS A 14 2.492 -3.417 -2.541 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.016 -2.225 -0.517 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.305 -3.712 0.364 1.00 0.26 H new ATOM 207 N PRO A 15 3.531 -5.616 -3.191 1.00 0.33 N ATOM 208 CA PRO A 15 4.074 -6.911 -3.608 1.00 0.42 C ATOM 209 C PRO A 15 5.451 -7.185 -3.012 1.00 0.45 C ATOM 210 O PRO A 15 5.917 -8.325 -2.994 1.00 0.57 O ATOM 211 CB PRO A 15 4.159 -6.794 -5.133 1.00 0.53 C ATOM 212 CG PRO A 15 4.230 -5.331 -5.403 1.00 0.61 C ATOM 213 CD PRO A 15 3.431 -4.668 -4.317 1.00 0.41 C ATOM 0 HA PRO A 15 3.451 -7.739 -3.269 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.038 -7.310 -5.520 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.289 -7.242 -5.613 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.263 -4.983 -5.395 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.822 -5.096 -6.386 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.839 -3.691 -4.057 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.396 -4.511 -4.619 1.00 0.41 H new ATOM 221 N ASN A 16 6.084 -6.137 -2.507 1.00 0.42 N ATOM 222 CA ASN A 16 7.425 -6.250 -1.953 1.00 0.51 C ATOM 223 C ASN A 16 7.381 -6.627 -0.475 1.00 0.41 C ATOM 224 O ASN A 16 8.318 -7.230 0.046 1.00 0.56 O ATOM 225 CB ASN A 16 8.180 -4.929 -2.133 1.00 0.66 C ATOM 226 CG ASN A 16 9.647 -5.030 -1.751 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.026 -4.793 -0.601 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.483 -5.380 -2.715 1.00 1.05 N ATOM 0 H ASN A 16 5.690 -5.197 -2.469 1.00 0.42 H new ATOM 0 HA ASN A 16 7.948 -7.041 -2.490 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.101 -4.610 -3.172 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.704 -4.159 -1.526 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.481 -5.462 -2.520 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.130 -5.568 -3.653 1.00 1.05 H new ATOM 235 N CYS A 17 6.287 -6.290 0.199 1.00 0.26 N ATOM 236 CA CYS A 17 6.209 -6.495 1.643 1.00 0.29 C ATOM 237 C CYS A 17 5.051 -7.405 2.041 1.00 0.24 C ATOM 238 O CYS A 17 5.048 -7.970 3.134 1.00 0.36 O ATOM 239 CB CYS A 17 6.052 -5.153 2.352 1.00 0.45 C ATOM 240 SG CYS A 17 7.304 -3.940 1.898 1.00 0.78 S ATOM 0 H CYS A 17 5.453 -5.880 -0.222 1.00 0.26 H new ATOM 0 HA CYS A 17 7.137 -6.981 1.945 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.066 -4.746 2.126 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.090 -5.315 3.429 1.00 0.45 H new ATOM 245 N GLY A 18 4.071 -7.544 1.158 1.00 0.18 N ATOM 246 CA GLY A 18 2.864 -8.268 1.504 1.00 0.22 C ATOM 247 C GLY A 18 1.981 -7.453 2.429 1.00 0.20 C ATOM 248 O GLY A 18 1.066 -7.981 3.059 1.00 0.30 O ATOM 0 H GLY A 18 4.090 -7.169 0.210 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.313 -8.516 0.597 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.127 -9.210 1.985 1.00 0.22 H new ATOM 252 N LYS A 19 2.265 -6.159 2.499 1.00 0.14 N ATOM 253 CA LYS A 19 1.570 -5.253 3.402 1.00 0.16 C ATOM 254 C LYS A 19 0.262 -4.782 2.772 1.00 0.16 C ATOM 255 O LYS A 19 0.236 -4.430 1.591 1.00 0.21 O ATOM 256 CB LYS A 19 2.462 -4.045 3.700 1.00 0.22 C ATOM 257 CG LYS A 19 2.048 -3.256 4.932 1.00 0.31 C ATOM 258 CD LYS A 19 2.543 -3.918 6.205 1.00 0.47 C ATOM 259 CE LYS A 19 2.017 -3.214 7.446 1.00 0.68 C ATOM 260 NZ LYS A 19 2.372 -1.771 7.465 1.00 1.61 N ATOM 0 H LYS A 19 2.983 -5.709 1.932 1.00 0.14 H new ATOM 0 HA LYS A 19 1.345 -5.779 4.330 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.488 -4.388 3.830 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.455 -3.380 2.836 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.446 -2.243 4.868 1.00 0.31 H new ATOM 0 HG3 LYS A 19 0.962 -3.170 4.963 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.229 -4.962 6.218 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.633 -3.913 6.218 1.00 0.47 H new ATOM 0 HE2 LYS A 19 0.933 -3.320 7.490 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.421 -3.698 8.335 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.161 -1.374 8.403 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 3.386 -1.660 7.263 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 1.818 -1.268 6.743 1.00 1.61 H new ATOM 274 N ILE A 20 -0.810 -4.772 3.554 1.00 0.16 N ATOM 275 CA ILE A 20 -2.114 -4.355 3.053 1.00 0.19 C ATOM 276 C ILE A 20 -2.475 -2.968 3.595 1.00 0.15 C ATOM 277 O ILE A 20 -2.432 -2.724 4.801 1.00 0.17 O ATOM 278 CB ILE A 20 -3.213 -5.408 3.395 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.580 -5.034 2.783 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.331 -5.612 4.902 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.406 -4.061 3.605 1.00 1.77 C ATOM 0 H ILE A 20 -0.803 -5.047 4.536 1.00 0.16 H new ATOM 0 HA ILE A 20 -2.060 -4.289 1.966 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.902 -6.352 2.947 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.413 -4.602 1.796 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -5.158 -5.947 2.638 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -4.105 -6.351 5.110 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.378 -5.963 5.297 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.595 -4.667 5.377 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.347 -3.860 3.093 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.611 -4.494 4.584 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.854 -3.129 3.729 1.00 1.77 H new ATOM 293 N PHE A 21 -2.787 -2.053 2.688 1.00 0.15 N ATOM 294 CA PHE A 21 -3.144 -0.698 3.050 1.00 0.12 C ATOM 295 C PHE A 21 -4.571 -0.411 2.637 1.00 0.13 C ATOM 296 O PHE A 21 -5.062 -0.943 1.639 1.00 0.19 O ATOM 297 CB PHE A 21 -2.201 0.305 2.387 1.00 0.18 C ATOM 298 CG PHE A 21 -0.809 0.278 2.941 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.144 -0.576 2.418 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.451 1.113 3.987 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.425 -0.598 2.924 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.831 1.096 4.499 1.00 0.50 C ATOM 303 CZ PHE A 21 1.769 0.240 3.967 1.00 0.37 C ATOM 0 H PHE A 21 -2.798 -2.233 1.684 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.054 -0.596 4.132 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.161 0.101 1.317 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.610 1.308 2.505 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.119 -1.234 1.603 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.184 1.786 4.407 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.160 -1.270 2.506 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.097 1.752 5.314 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.773 0.224 4.365 1.00 0.37 H new ATOM 313 N ARG A 22 -5.233 0.421 3.408 1.00 0.13 N ATOM 314 CA ARG A 22 -6.591 0.814 3.110 1.00 0.17 C ATOM 315 C ARG A 22 -6.604 2.169 2.413 1.00 0.14 C ATOM 316 O ARG A 22 -7.506 2.477 1.626 1.00 0.24 O ATOM 317 CB ARG A 22 -7.398 0.902 4.396 1.00 0.27 C ATOM 318 CG ARG A 22 -8.884 0.982 4.147 1.00 0.39 C ATOM 319 CD ARG A 22 -9.640 1.422 5.388 1.00 0.57 C ATOM 320 NE ARG A 22 -9.589 0.435 6.467 1.00 1.38 N ATOM 321 CZ ARG A 22 -10.570 0.263 7.354 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.700 0.949 7.234 1.00 1.79 N ATOM 323 NH2 ARG A 22 -10.436 -0.620 8.335 1.00 2.85 N ATOM 0 H ARG A 22 -4.849 0.842 4.254 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.035 0.067 2.452 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.184 0.031 5.015 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.081 1.779 4.960 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.079 1.682 3.335 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.251 0.008 3.824 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.225 2.364 5.745 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.681 1.612 5.125 1.00 0.57 H new ATOM 0 HE ARG A 22 -8.759 -0.153 6.545 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -11.818 1.607 6.464 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.451 0.818 7.912 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -9.581 -1.170 8.413 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -11.188 -0.749 9.012 1.00 2.85 H new ATOM 337 N TRP A 23 -5.596 2.973 2.711 1.00 0.13 N ATOM 338 CA TRP A 23 -5.524 4.332 2.202 1.00 0.14 C ATOM 339 C TRP A 23 -4.487 4.443 1.097 1.00 0.12 C ATOM 340 O TRP A 23 -3.443 3.795 1.131 1.00 0.15 O ATOM 341 CB TRP A 23 -5.187 5.298 3.337 1.00 0.20 C ATOM 342 CG TRP A 23 -6.088 5.137 4.519 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.729 4.712 5.763 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.499 5.369 4.562 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.830 4.678 6.583 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.929 5.075 5.869 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.442 5.800 3.624 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.259 5.200 6.258 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.761 5.921 4.015 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.158 5.621 5.321 1.00 0.59 C ATOM 0 H TRP A 23 -4.812 2.705 3.306 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.496 4.594 1.785 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.154 5.140 3.648 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.256 6.322 2.970 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.726 4.442 6.060 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.829 4.402 7.565 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.144 6.034 2.612 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.570 4.972 7.267 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.498 6.253 3.299 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.198 5.724 5.595 1.00 0.59 H new ATOM 361 N ARG A 24 -4.804 5.264 0.113 1.00 0.16 N ATOM 362 CA ARG A 24 -3.950 5.466 -1.046 1.00 0.20 C ATOM 363 C ARG A 24 -2.709 6.281 -0.689 1.00 0.16 C ATOM 364 O ARG A 24 -1.623 6.019 -1.201 1.00 0.18 O ATOM 365 CB ARG A 24 -4.753 6.159 -2.151 1.00 0.33 C ATOM 366 CG ARG A 24 -3.948 6.493 -3.393 1.00 0.99 C ATOM 367 CD ARG A 24 -4.828 7.096 -4.476 1.00 1.17 C ATOM 368 NE ARG A 24 -5.549 8.283 -4.010 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.235 9.097 -4.813 1.00 2.36 C ATOM 370 NH1 ARG A 24 -6.286 8.856 -6.117 1.00 2.35 N ATOM 371 NH2 ARG A 24 -6.870 10.150 -4.311 1.00 3.34 N ATOM 0 H ARG A 24 -5.664 5.812 0.094 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.607 4.494 -1.401 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.587 5.517 -2.435 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.180 7.079 -1.751 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -3.153 7.193 -3.136 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.468 5.590 -3.772 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -4.212 7.362 -5.335 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -5.545 6.349 -4.817 1.00 1.17 H new ATOM 0 HE ARG A 24 -5.525 8.499 -3.014 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -5.800 8.048 -6.506 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -6.811 9.479 -6.731 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -6.834 10.338 -3.309 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -7.394 10.771 -4.927 1.00 3.34 H new ATOM 385 N VAL A 25 -2.867 7.249 0.208 1.00 0.17 N ATOM 386 CA VAL A 25 -1.789 8.184 0.516 1.00 0.20 C ATOM 387 C VAL A 25 -0.609 7.489 1.188 1.00 0.17 C ATOM 388 O VAL A 25 0.538 7.658 0.772 1.00 0.20 O ATOM 389 CB VAL A 25 -2.273 9.364 1.390 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.188 10.275 0.587 1.00 0.58 C ATOM 391 CG2 VAL A 25 -2.984 8.872 2.646 1.00 0.47 C ATOM 0 H VAL A 25 -3.727 7.407 0.733 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.454 8.585 -0.441 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.396 9.930 1.703 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.521 11.101 1.215 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.646 10.668 -0.273 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.054 9.709 0.243 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.311 9.727 3.238 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.850 8.274 2.363 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.300 8.263 3.237 1.00 0.47 H new ATOM 401 N ASN A 26 -0.887 6.689 2.207 1.00 0.13 N ATOM 402 CA ASN A 26 0.169 5.981 2.913 1.00 0.14 C ATOM 403 C ASN A 26 0.718 4.839 2.065 1.00 0.11 C ATOM 404 O ASN A 26 1.876 4.459 2.206 1.00 0.14 O ATOM 405 CB ASN A 26 -0.286 5.504 4.307 1.00 0.18 C ATOM 406 CG ASN A 26 -1.604 4.743 4.339 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.830 3.866 3.381 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.399 4.916 5.263 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.828 6.515 2.561 1.00 0.13 H new ATOM 0 HA ASN A 26 0.984 6.685 3.083 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.492 4.866 4.726 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.372 6.373 4.959 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.195 5.602 5.989 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.261 4.373 5.302 1.00 0.24 H new ATOM 415 N PHE A 27 -0.111 4.306 1.170 1.00 0.11 N ATOM 416 CA PHE A 27 0.325 3.241 0.274 1.00 0.10 C ATOM 417 C PHE A 27 1.374 3.763 -0.697 1.00 0.10 C ATOM 418 O PHE A 27 2.443 3.174 -0.845 1.00 0.12 O ATOM 419 CB PHE A 27 -0.855 2.663 -0.504 1.00 0.12 C ATOM 420 CG PHE A 27 -0.454 1.530 -1.401 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.048 0.323 -0.860 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.474 1.671 -2.778 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.331 -0.724 -1.673 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.097 0.628 -3.598 1.00 0.60 C ATOM 425 CZ PHE A 27 0.306 -0.572 -3.043 1.00 0.20 C ATOM 0 H PHE A 27 -1.082 4.593 1.047 1.00 0.11 H new ATOM 0 HA PHE A 27 0.761 2.449 0.882 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.613 2.315 0.198 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.312 3.451 -1.102 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.028 0.199 0.213 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.788 2.607 -3.215 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.647 -1.661 -1.238 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.117 0.749 -4.671 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.601 -1.391 -3.683 1.00 0.20 H new ATOM 435 N ILE A 28 1.069 4.883 -1.341 1.00 0.10 N ATOM 436 CA ILE A 28 1.993 5.488 -2.291 1.00 0.13 C ATOM 437 C ILE A 28 3.264 5.941 -1.582 1.00 0.15 C ATOM 438 O ILE A 28 4.360 5.830 -2.122 1.00 0.20 O ATOM 439 CB ILE A 28 1.347 6.683 -3.029 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.095 6.223 -3.784 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.338 7.332 -3.985 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.350 5.097 -4.768 1.00 0.22 C ATOM 0 H ILE A 28 0.191 5.389 -1.223 1.00 0.10 H new ATOM 0 HA ILE A 28 2.246 4.730 -3.032 1.00 0.13 H new ATOM 0 HB ILE A 28 1.057 7.428 -2.288 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.654 5.899 -3.062 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.327 7.073 -4.321 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.859 8.170 -4.492 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.201 7.692 -3.425 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.664 6.600 -4.724 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.583 4.827 -5.262 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.075 5.423 -5.514 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.742 4.230 -4.236 1.00 0.22 H new ATOM 454 N ARG A 29 3.106 6.428 -0.362 1.00 0.14 N ATOM 455 CA ARG A 29 4.236 6.839 0.460 1.00 0.18 C ATOM 456 C ARG A 29 5.154 5.645 0.734 1.00 0.15 C ATOM 457 O ARG A 29 6.377 5.737 0.613 1.00 0.19 O ATOM 458 CB ARG A 29 3.713 7.425 1.771 1.00 0.23 C ATOM 459 CG ARG A 29 4.763 8.141 2.600 1.00 0.35 C ATOM 460 CD ARG A 29 4.119 8.894 3.753 1.00 1.04 C ATOM 461 NE ARG A 29 3.137 9.872 3.277 1.00 1.81 N ATOM 462 CZ ARG A 29 1.949 10.081 3.848 1.00 2.64 C ATOM 463 NH1 ARG A 29 1.607 9.418 4.948 1.00 2.92 N ATOM 464 NH2 ARG A 29 1.105 10.963 3.324 1.00 3.61 N ATOM 0 H ARG A 29 2.198 6.550 0.086 1.00 0.14 H new ATOM 0 HA ARG A 29 4.815 7.597 -0.068 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.906 8.123 1.547 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.282 6.621 2.368 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.482 7.419 2.988 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.318 8.836 1.970 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.633 8.186 4.424 1.00 1.04 H new ATOM 0 HD3 ARG A 29 4.890 9.403 4.331 1.00 1.04 H new ATOM 0 HE ARG A 29 3.377 10.429 2.457 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.254 8.745 5.360 1.00 2.92 H new ATOM 0 HH12 ARG A 29 0.698 9.582 5.380 1.00 2.92 H new ATOM 0 HH21 ARG A 29 1.365 11.481 2.485 1.00 3.61 H new ATOM 0 HH22 ARG A 29 0.197 11.122 3.761 1.00 3.61 H new ATOM 478 N HIS A 30 4.532 4.525 1.076 1.00 0.13 N ATOM 479 CA HIS A 30 5.234 3.275 1.355 1.00 0.15 C ATOM 480 C HIS A 30 5.897 2.720 0.086 1.00 0.19 C ATOM 481 O HIS A 30 6.981 2.133 0.139 1.00 0.29 O ATOM 482 CB HIS A 30 4.221 2.283 1.948 1.00 0.21 C ATOM 483 CG HIS A 30 4.684 0.862 2.088 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.622 0.431 2.998 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.262 -0.248 1.434 1.00 0.33 C ATOM 486 CE1 HIS A 30 5.736 -0.901 2.869 1.00 0.41 C ATOM 487 NE2 HIS A 30 4.930 -1.362 1.929 1.00 0.43 N ATOM 0 H HIS A 30 3.519 4.455 1.169 1.00 0.13 H new ATOM 0 HA HIS A 30 6.037 3.446 2.072 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.925 2.645 2.933 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.328 2.292 1.323 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.521 -0.264 0.649 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.401 -1.516 3.458 1.00 0.41 H new ATOM 0 HE2 HIS A 30 4.821 -2.331 1.630 1.00 0.43 H new ATOM 495 N LEU A 31 5.244 2.907 -1.053 1.00 0.18 N ATOM 496 CA LEU A 31 5.783 2.441 -2.328 1.00 0.27 C ATOM 497 C LEU A 31 6.872 3.366 -2.857 1.00 0.33 C ATOM 498 O LEU A 31 7.832 2.909 -3.473 1.00 0.43 O ATOM 499 CB LEU A 31 4.667 2.289 -3.366 1.00 0.31 C ATOM 500 CG LEU A 31 4.063 0.885 -3.472 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.098 -0.099 -3.991 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.524 0.423 -2.128 1.00 0.28 C ATOM 0 H LEU A 31 4.341 3.377 -1.123 1.00 0.18 H new ATOM 0 HA LEU A 31 6.235 1.465 -2.149 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.870 2.993 -3.125 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.059 2.573 -4.342 1.00 0.31 H new ATOM 0 HG LEU A 31 3.233 0.925 -4.177 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.653 -1.092 -4.061 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.437 0.217 -4.978 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.947 -0.129 -3.308 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.101 -0.576 -2.230 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.334 0.401 -1.399 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.750 1.112 -1.790 1.00 0.28 H new ATOM 514 N ARG A 32 6.725 4.659 -2.607 1.00 0.35 N ATOM 515 CA ARG A 32 7.689 5.643 -3.083 1.00 0.51 C ATOM 516 C ARG A 32 9.064 5.397 -2.474 1.00 0.67 C ATOM 517 O ARG A 32 10.079 5.457 -3.165 1.00 0.85 O ATOM 518 CB ARG A 32 7.208 7.058 -2.752 1.00 0.64 C ATOM 519 CG ARG A 32 8.144 8.157 -3.229 1.00 1.23 C ATOM 520 CD ARG A 32 7.537 9.529 -3.004 1.00 1.57 C ATOM 521 NE ARG A 32 6.285 9.694 -3.740 1.00 2.21 N ATOM 522 CZ ARG A 32 5.242 10.391 -3.299 1.00 3.03 C ATOM 523 NH1 ARG A 32 5.292 11.002 -2.121 1.00 3.30 N ATOM 524 NH2 ARG A 32 4.143 10.478 -4.039 1.00 4.00 N ATOM 0 H ARG A 32 5.947 5.052 -2.077 1.00 0.35 H new ATOM 0 HA ARG A 32 7.773 5.542 -4.165 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.226 7.211 -3.200 1.00 0.64 H new ATOM 0 HB3 ARG A 32 7.083 7.145 -1.673 1.00 0.64 H new ATOM 0 HG2 ARG A 32 9.094 8.085 -2.699 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.359 8.021 -4.289 1.00 1.23 H new ATOM 0 HD2 ARG A 32 7.355 9.676 -1.939 1.00 1.57 H new ATOM 0 HD3 ARG A 32 8.246 10.296 -3.316 1.00 1.57 H new ATOM 0 HE ARG A 32 6.206 9.245 -4.652 1.00 2.21 H new ATOM 0 HH11 ARG A 32 6.134 10.938 -1.549 1.00 3.30 H new ATOM 0 HH12 ARG A 32 4.488 11.535 -1.788 1.00 3.30 H new ATOM 0 HH21 ARG A 32 4.100 10.010 -4.945 1.00 4.00 H new ATOM 0 HH22 ARG A 32 3.342 11.012 -3.702 1.00 4.00 H new ATOM 538 N SER A 33 9.089 5.092 -1.187 1.00 0.72 N ATOM 539 CA SER A 33 10.339 4.812 -0.507 1.00 0.97 C ATOM 540 C SER A 33 10.849 3.420 -0.870 1.00 1.08 C ATOM 541 O SER A 33 12.056 3.202 -0.969 1.00 1.61 O ATOM 542 CB SER A 33 10.153 4.943 1.003 1.00 1.08 C ATOM 543 OG SER A 33 9.619 6.217 1.332 1.00 1.67 O ATOM 0 H SER A 33 8.260 5.033 -0.595 1.00 0.72 H new ATOM 0 HA SER A 33 11.084 5.539 -0.831 1.00 0.97 H new ATOM 0 HB2 SER A 33 9.486 4.159 1.362 1.00 1.08 H new ATOM 0 HB3 SER A 33 11.110 4.803 1.506 1.00 1.08 H new ATOM 0 HG SER A 33 8.651 6.215 1.179 1.00 1.67 H new ATOM 549 N ARG A 34 9.907 2.492 -1.082 1.00 1.04 N ATOM 550 CA ARG A 34 10.208 1.110 -1.476 1.00 1.27 C ATOM 551 C ARG A 34 10.913 0.328 -0.372 1.00 1.81 C ATOM 552 O ARG A 34 10.373 -0.650 0.133 1.00 2.50 O ATOM 553 CB ARG A 34 11.031 1.058 -2.768 1.00 1.17 C ATOM 554 CG ARG A 34 10.187 0.873 -4.020 1.00 1.32 C ATOM 555 CD ARG A 34 11.037 0.897 -5.279 1.00 1.95 C ATOM 556 NE ARG A 34 12.056 -0.157 -5.281 1.00 2.60 N ATOM 557 CZ ARG A 34 12.527 -0.740 -6.384 1.00 3.38 C ATOM 558 NH1 ARG A 34 12.068 -0.384 -7.576 1.00 3.63 N ATOM 559 NH2 ARG A 34 13.463 -1.676 -6.294 1.00 4.29 N ATOM 0 H ARG A 34 8.909 2.680 -0.984 1.00 1.04 H new ATOM 0 HA ARG A 34 9.245 0.632 -1.657 1.00 1.27 H new ATOM 0 HB2 ARG A 34 11.606 1.980 -2.860 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.748 0.240 -2.699 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.651 -0.074 -3.961 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.436 1.661 -4.073 1.00 1.32 H new ATOM 0 HD2 ARG A 34 10.394 0.780 -6.151 1.00 1.95 H new ATOM 0 HD3 ARG A 34 11.522 1.869 -5.369 1.00 1.95 H new ATOM 0 HE ARG A 34 12.428 -0.464 -4.382 1.00 2.60 H new ATOM 0 HH11 ARG A 34 11.352 0.338 -7.652 1.00 3.63 H new ATOM 0 HH12 ARG A 34 12.431 -0.833 -8.417 1.00 3.63 H new ATOM 0 HH21 ARG A 34 13.823 -1.951 -5.380 1.00 4.29 H new ATOM 0 HH22 ARG A 34 13.822 -2.121 -7.139 1.00 4.29 H new ATOM 573 N ARG A 35 12.108 0.754 -0.002 1.00 2.21 N ATOM 574 CA ARG A 35 12.896 0.042 0.991 1.00 2.88 C ATOM 575 C ARG A 35 13.895 0.992 1.651 1.00 3.25 C ATOM 576 O ARG A 35 13.736 1.345 2.820 1.00 3.87 O ATOM 577 CB ARG A 35 13.620 -1.136 0.323 1.00 3.70 C ATOM 578 CG ARG A 35 14.479 -1.962 1.266 1.00 4.47 C ATOM 579 CD ARG A 35 13.649 -2.728 2.284 1.00 5.37 C ATOM 580 NE ARG A 35 14.497 -3.415 3.263 1.00 6.07 N ATOM 581 CZ ARG A 35 14.050 -4.317 4.140 1.00 7.01 C ATOM 582 NH1 ARG A 35 12.775 -4.680 4.132 1.00 7.39 N ATOM 583 NH2 ARG A 35 14.885 -4.860 5.021 1.00 7.82 N ATOM 0 H ARG A 35 12.555 1.591 -0.375 1.00 2.21 H new ATOM 0 HA ARG A 35 12.237 -0.347 1.767 1.00 2.88 H new ATOM 0 HB2 ARG A 35 12.878 -1.788 -0.138 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.250 -0.752 -0.480 1.00 3.70 H new ATOM 0 HG2 ARG A 35 15.078 -2.665 0.686 1.00 4.47 H new ATOM 0 HG3 ARG A 35 15.175 -1.306 1.788 1.00 4.47 H new ATOM 0 HD2 ARG A 35 12.980 -2.040 2.801 1.00 5.37 H new ATOM 0 HD3 ARG A 35 13.022 -3.456 1.770 1.00 5.37 H new ATOM 0 HE ARG A 35 15.492 -3.190 3.275 1.00 6.07 H new ATOM 0 HH11 ARG A 35 12.132 -4.270 3.454 1.00 7.39 H new ATOM 0 HH12 ARG A 35 12.437 -5.369 4.803 1.00 7.39 H new ATOM 0 HH21 ARG A 35 15.868 -4.587 5.027 1.00 7.82 H new ATOM 0 HH22 ARG A 35 14.543 -5.549 5.691 1.00 7.82 H new ATOM 597 N GLU A 36 14.906 1.409 0.889 1.00 3.49 N ATOM 598 CA GLU A 36 15.934 2.337 1.375 1.00 4.47 C ATOM 599 C GLU A 36 16.619 1.814 2.638 1.00 5.10 C ATOM 600 O GLU A 36 16.870 2.567 3.585 1.00 5.78 O ATOM 601 CB GLU A 36 15.335 3.722 1.621 1.00 5.02 C ATOM 602 CG GLU A 36 14.837 4.394 0.353 1.00 4.91 C ATOM 603 CD GLU A 36 15.922 4.513 -0.696 1.00 5.70 C ATOM 604 OE1 GLU A 36 16.026 3.615 -1.557 1.00 6.08 O ATOM 605 OE2 GLU A 36 16.678 5.508 -0.670 1.00 6.23 O ATOM 0 H GLU A 36 15.038 1.116 -0.079 1.00 3.49 H new ATOM 0 HA GLU A 36 16.696 2.418 0.600 1.00 4.47 H new ATOM 0 HB2 GLU A 36 14.508 3.633 2.326 1.00 5.02 H new ATOM 0 HB3 GLU A 36 16.086 4.357 2.090 1.00 5.02 H new ATOM 0 HG2 GLU A 36 14.002 3.824 -0.054 1.00 4.91 H new ATOM 0 HG3 GLU A 36 14.458 5.387 0.595 1.00 4.91 H new ATOM 612 N GLN A 37 16.918 0.521 2.634 1.00 5.24 N ATOM 613 CA GLN A 37 17.601 -0.138 3.742 1.00 6.13 C ATOM 614 C GLN A 37 17.896 -1.581 3.347 1.00 6.51 C ATOM 615 O GLN A 37 17.059 -2.235 2.727 1.00 6.82 O ATOM 616 CB GLN A 37 16.753 -0.085 5.027 1.00 6.67 C ATOM 617 CG GLN A 37 15.422 -0.814 4.929 1.00 6.99 C ATOM 618 CD GLN A 37 14.581 -0.698 6.188 1.00 7.67 C ATOM 619 OE1 GLN A 37 14.678 0.431 6.871 1.00 8.07 O flip ATOM 620 NE2 GLN A 37 13.833 -1.614 6.536 1.00 8.10 N flip ATOM 0 H GLN A 37 16.693 -0.103 1.859 1.00 5.24 H new ATOM 0 HA GLN A 37 18.535 0.383 3.951 1.00 6.13 H new ATOM 0 HB2 GLN A 37 17.329 -0.514 5.847 1.00 6.67 H new ATOM 0 HB3 GLN A 37 16.565 0.958 5.281 1.00 6.67 H new ATOM 0 HG2 GLN A 37 14.858 -0.415 4.086 1.00 6.99 H new ATOM 0 HG3 GLN A 37 15.607 -1.868 4.719 1.00 6.99 H new ATOM 0 HE21 GLN A 37 13.784 -2.470 5.984 1.00 8.10 H new ATOM 0 HE22 GLN A 37 13.263 -1.515 7.376 1.00 8.10 H new ATOM 629 N LYS A 38 19.086 -2.059 3.685 1.00 6.85 N ATOM 630 CA LYS A 38 19.546 -3.380 3.261 1.00 7.56 C ATOM 631 C LYS A 38 18.550 -4.474 3.646 1.00 8.08 C ATOM 632 O LYS A 38 18.336 -4.743 4.829 1.00 8.39 O ATOM 633 CB LYS A 38 20.918 -3.680 3.870 1.00 8.06 C ATOM 634 CG LYS A 38 21.488 -5.030 3.459 1.00 8.44 C ATOM 635 CD LYS A 38 22.856 -5.286 4.078 1.00 9.02 C ATOM 636 CE LYS A 38 22.789 -5.343 5.596 1.00 9.65 C ATOM 637 NZ LYS A 38 24.097 -5.714 6.195 1.00 10.19 N ATOM 0 H LYS A 38 19.758 -1.548 4.257 1.00 6.85 H new ATOM 0 HA LYS A 38 19.627 -3.371 2.174 1.00 7.56 H new ATOM 0 HB2 LYS A 38 21.616 -2.896 3.575 1.00 8.06 H new ATOM 0 HB3 LYS A 38 20.839 -3.645 4.957 1.00 8.06 H new ATOM 0 HG2 LYS A 38 20.800 -5.820 3.760 1.00 8.44 H new ATOM 0 HG3 LYS A 38 21.568 -5.074 2.373 1.00 8.44 H new ATOM 0 HD2 LYS A 38 23.257 -6.225 3.697 1.00 9.02 H new ATOM 0 HD3 LYS A 38 23.545 -4.498 3.774 1.00 9.02 H new ATOM 0 HE2 LYS A 38 22.475 -4.373 5.982 1.00 9.65 H new ATOM 0 HE3 LYS A 38 22.033 -6.067 5.899 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 24.009 -5.742 7.231 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 24.385 -6.651 5.847 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 24.814 -5.010 5.927 1.00 10.19 H new ATOM 651 N PRO A 39 17.918 -5.107 2.642 1.00 8.48 N ATOM 652 CA PRO A 39 16.958 -6.192 2.867 1.00 9.26 C ATOM 653 C PRO A 39 17.652 -7.508 3.205 1.00 9.99 C ATOM 654 O PRO A 39 17.079 -8.385 3.851 1.00 10.40 O ATOM 655 CB PRO A 39 16.229 -6.294 1.527 1.00 9.76 C ATOM 656 CG PRO A 39 17.213 -5.816 0.515 1.00 9.30 C ATOM 657 CD PRO A 39 18.079 -4.796 1.205 1.00 8.53 C ATOM 0 HA PRO A 39 16.297 -5.994 3.711 1.00 9.26 H new ATOM 0 HB2 PRO A 39 15.920 -7.319 1.323 1.00 9.76 H new ATOM 0 HB3 PRO A 39 15.327 -5.682 1.521 1.00 9.76 H new ATOM 0 HG2 PRO A 39 17.814 -6.643 0.138 1.00 9.30 H new ATOM 0 HG3 PRO A 39 16.704 -5.376 -0.342 1.00 9.30 H new ATOM 0 HD2 PRO A 39 19.120 -4.879 0.892 1.00 8.53 H new ATOM 0 HD3 PRO A 39 17.758 -3.780 0.978 1.00 8.53 H new ATOM 665 N HIS A 40 18.897 -7.621 2.755 1.00 10.38 N ATOM 666 CA HIS A 40 19.731 -8.796 2.996 1.00 11.26 C ATOM 667 C HIS A 40 21.086 -8.580 2.343 1.00 12.05 C ATOM 668 O HIS A 40 22.108 -9.082 2.811 1.00 12.77 O ATOM 669 CB HIS A 40 19.080 -10.093 2.469 1.00 11.61 C ATOM 670 CG HIS A 40 18.891 -10.152 0.981 1.00 11.82 C ATOM 671 ND1 HIS A 40 19.632 -10.972 0.158 1.00 12.20 N ATOM 672 CD2 HIS A 40 18.029 -9.495 0.171 1.00 11.94 C ATOM 673 CE1 HIS A 40 19.234 -10.813 -1.090 1.00 12.51 C ATOM 674 NE2 HIS A 40 18.264 -9.923 -1.110 1.00 12.36 N ATOM 0 H HIS A 40 19.360 -6.895 2.209 1.00 10.38 H new ATOM 0 HA HIS A 40 19.847 -8.918 4.073 1.00 11.26 H new ATOM 0 HB2 HIS A 40 19.694 -10.940 2.775 1.00 11.61 H new ATOM 0 HB3 HIS A 40 18.108 -10.214 2.948 1.00 11.61 H new ATOM 0 HD2 HIS A 40 17.292 -8.768 0.477 1.00 11.94 H new ATOM 0 HE1 HIS A 40 19.636 -11.327 -1.951 1.00 12.51 H new ATOM 0 HE2 HIS A 40 17.768 -9.604 -1.943 1.00 12.36 H new ATOM 683 N LYS A 41 21.079 -7.811 1.264 1.00 12.07 N ATOM 684 CA LYS A 41 22.289 -7.495 0.532 1.00 12.96 C ATOM 685 C LYS A 41 22.119 -6.154 -0.168 1.00 13.36 C ATOM 686 O LYS A 41 22.928 -5.238 0.086 1.00 13.65 O ATOM 687 CB LYS A 41 22.597 -8.600 -0.478 1.00 13.23 C ATOM 688 CG LYS A 41 23.896 -8.398 -1.243 1.00 13.79 C ATOM 689 CD LYS A 41 24.236 -9.615 -2.090 1.00 14.17 C ATOM 690 CE LYS A 41 24.520 -10.836 -1.227 1.00 14.54 C ATOM 691 NZ LYS A 41 24.801 -12.048 -2.041 1.00 14.94 N ATOM 692 OXT LYS A 41 21.140 -6.009 -0.926 1.00 13.53 O ATOM 0 H LYS A 41 20.235 -7.391 0.875 1.00 12.07 H new ATOM 0 HA LYS A 41 23.128 -7.427 1.225 1.00 12.96 H new ATOM 0 HB2 LYS A 41 22.641 -9.555 0.046 1.00 13.23 H new ATOM 0 HB3 LYS A 41 21.775 -8.666 -1.191 1.00 13.23 H new ATOM 0 HG2 LYS A 41 23.810 -7.520 -1.883 1.00 13.79 H new ATOM 0 HG3 LYS A 41 24.707 -8.203 -0.541 1.00 13.79 H new ATOM 0 HD2 LYS A 41 23.409 -9.831 -2.766 1.00 14.17 H new ATOM 0 HD3 LYS A 41 25.106 -9.396 -2.710 1.00 14.17 H new ATOM 0 HE2 LYS A 41 25.372 -10.630 -0.579 1.00 14.54 H new ATOM 0 HE3 LYS A 41 23.665 -11.027 -0.578 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 24.988 -12.854 -1.411 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 23.979 -12.262 -2.641 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 25.633 -11.878 -2.642 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.316 -2.202 0.742 1.00 0.60 ZN