USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 341 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 1 GLY N :NH3+ 141:sc= 0.0118 (180deg=0) USER MOD Single : A 2 SER OG : rot 154:sc= 1.24 USER MOD Single : A 3 MET CE :methyl -159:sc= -0.0866 (180deg=-0.668) USER MOD Single : A 5 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.54) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0533) USER MOD Single : A 16 HIS : no HD1:sc= -0.269 X(o=-0.27,f=0.047) USER MOD Single : A 19 ASN : amide:sc= -0.186 K(o=-0.19,f=-11!) USER MOD Single : A 27 HIS : no HD1:sc= 1.21 K(o=1.2,f=-4.4!) USER MOD Single : A 28 ASN : amide:sc= -0.31! K(o=-0.31!,f=-1.6) USER MOD Single : A 29 THR OG1 : rot -46:sc= 0.248 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.705 4.229 3.428 1.00 8.64 N ATOM 2 CA GLY A 1 -12.890 2.790 3.129 1.00 7.79 C ATOM 3 C GLY A 1 -12.508 2.462 1.705 1.00 6.83 C ATOM 4 O GLY A 1 -12.767 3.247 0.796 1.00 6.90 O ATOM 0 H1 GLY A 1 -13.486 4.562 4.029 1.00 8.64 H new ATOM 0 H2 GLY A 1 -11.802 4.367 3.926 1.00 8.64 H new ATOM 0 H3 GLY A 1 -12.697 4.770 2.540 1.00 8.64 H new ATOM 0 HA2 GLY A 1 -12.286 2.195 3.814 1.00 7.79 H new ATOM 0 HA3 GLY A 1 -13.930 2.514 3.300 1.00 7.79 H new ATOM 10 N SER A 2 -11.887 1.311 1.508 1.00 6.19 N ATOM 11 CA SER A 2 -11.464 0.891 0.184 1.00 5.43 C ATOM 12 C SER A 2 -11.871 -0.561 -0.062 1.00 5.33 C ATOM 13 O SER A 2 -11.178 -1.310 -0.760 1.00 5.46 O ATOM 14 CB SER A 2 -9.947 1.068 0.036 1.00 5.73 C ATOM 15 OG SER A 2 -9.533 0.924 -1.315 1.00 5.97 O ATOM 0 H SER A 2 -11.664 0.649 2.252 1.00 6.19 H new ATOM 0 HA SER A 2 -11.956 1.514 -0.563 1.00 5.43 H new ATOM 0 HB2 SER A 2 -9.658 2.053 0.403 1.00 5.73 H new ATOM 0 HB3 SER A 2 -9.432 0.333 0.655 1.00 5.73 H new ATOM 0 HG SER A 2 -8.707 1.431 -1.460 1.00 5.97 H new ATOM 21 N MET A 3 -13.005 -0.951 0.516 1.00 5.48 N ATOM 22 CA MET A 3 -13.541 -2.293 0.331 1.00 5.68 C ATOM 23 C MET A 3 -13.742 -2.576 -1.153 1.00 5.06 C ATOM 24 O MET A 3 -14.564 -1.936 -1.813 1.00 5.09 O ATOM 25 CB MET A 3 -14.859 -2.483 1.107 1.00 6.89 C ATOM 26 CG MET A 3 -15.963 -1.488 0.752 1.00 7.58 C ATOM 27 SD MET A 3 -15.619 0.190 1.323 1.00 8.78 S ATOM 28 CE MET A 3 -15.667 -0.037 3.100 1.00 9.51 C ATOM 0 H MET A 3 -13.570 -0.353 1.118 1.00 5.48 H new ATOM 0 HA MET A 3 -12.820 -3.006 0.731 1.00 5.68 H new ATOM 0 HB2 MET A 3 -15.228 -3.493 0.926 1.00 6.89 H new ATOM 0 HB3 MET A 3 -14.650 -2.406 2.174 1.00 6.89 H new ATOM 0 HG2 MET A 3 -16.099 -1.476 -0.329 1.00 7.58 H new ATOM 0 HG3 MET A 3 -16.903 -1.827 1.187 1.00 7.58 H new ATOM 0 HE1 MET A 3 -15.846 0.923 3.585 1.00 9.51 H new ATOM 0 HE2 MET A 3 -16.469 -0.729 3.357 1.00 9.51 H new ATOM 0 HE3 MET A 3 -14.715 -0.443 3.441 1.00 9.51 H new ATOM 38 N GLU A 4 -12.950 -3.523 -1.659 1.00 4.87 N ATOM 39 CA GLU A 4 -12.876 -3.857 -3.087 1.00 4.71 C ATOM 40 C GLU A 4 -12.824 -2.607 -3.976 1.00 3.88 C ATOM 41 O GLU A 4 -13.352 -2.594 -5.086 1.00 4.29 O ATOM 42 CB GLU A 4 -14.013 -4.806 -3.519 1.00 5.91 C ATOM 43 CG GLU A 4 -15.418 -4.243 -3.376 1.00 6.52 C ATOM 44 CD GLU A 4 -16.476 -5.192 -3.887 1.00 7.69 C ATOM 45 OE1 GLU A 4 -16.794 -5.138 -5.092 1.00 8.26 O ATOM 46 OE2 GLU A 4 -16.994 -6.003 -3.086 1.00 8.23 O ATOM 0 H GLU A 4 -12.331 -4.090 -1.080 1.00 4.87 H new ATOM 0 HA GLU A 4 -11.936 -4.390 -3.228 1.00 4.71 H new ATOM 0 HB2 GLU A 4 -13.855 -5.085 -4.561 1.00 5.91 H new ATOM 0 HB3 GLU A 4 -13.944 -5.721 -2.930 1.00 5.91 H new ATOM 0 HG2 GLU A 4 -15.611 -4.019 -2.327 1.00 6.52 H new ATOM 0 HG3 GLU A 4 -15.486 -3.301 -3.920 1.00 6.52 H new ATOM 53 N GLN A 5 -12.170 -1.559 -3.481 1.00 3.14 N ATOM 54 CA GLN A 5 -11.961 -0.343 -4.261 1.00 2.83 C ATOM 55 C GLN A 5 -10.488 -0.211 -4.617 1.00 2.21 C ATOM 56 O GLN A 5 -10.027 0.843 -5.058 1.00 2.76 O ATOM 57 CB GLN A 5 -12.399 0.896 -3.477 1.00 3.41 C ATOM 58 CG GLN A 5 -13.856 0.887 -3.047 1.00 3.95 C ATOM 59 CD GLN A 5 -14.219 2.114 -2.233 1.00 4.39 C ATOM 60 OE1 GLN A 5 -13.658 3.192 -2.429 1.00 4.55 O ATOM 61 NE2 GLN A 5 -15.147 1.960 -1.304 1.00 5.02 N ATOM 0 H GLN A 5 -11.775 -1.528 -2.541 1.00 3.14 H new ATOM 0 HA GLN A 5 -12.562 -0.414 -5.167 1.00 2.83 H new ATOM 0 HB2 GLN A 5 -11.772 0.990 -2.590 1.00 3.41 H new ATOM 0 HB3 GLN A 5 -12.219 1.780 -4.089 1.00 3.41 H new ATOM 0 HG2 GLN A 5 -14.494 0.837 -3.930 1.00 3.95 H new ATOM 0 HG3 GLN A 5 -14.054 -0.009 -2.459 1.00 3.95 H new ATOM 0 HE21 GLN A 5 -15.590 1.051 -1.171 1.00 5.02 H new ATOM 0 HE22 GLN A 5 -15.420 2.750 -0.720 1.00 5.02 H new ATOM 70 N GLY A 6 -9.754 -1.292 -4.417 1.00 1.88 N ATOM 71 CA GLY A 6 -8.323 -1.267 -4.616 1.00 2.16 C ATOM 72 C GLY A 6 -7.587 -1.798 -3.407 1.00 1.86 C ATOM 73 O GLY A 6 -6.361 -1.922 -3.425 1.00 2.27 O ATOM 0 H GLY A 6 -10.127 -2.193 -4.118 1.00 1.88 H new ATOM 0 HA2 GLY A 6 -8.066 -1.864 -5.491 1.00 2.16 H new ATOM 0 HA3 GLY A 6 -8.001 -0.246 -4.820 1.00 2.16 H new ATOM 77 N PHE A 7 -8.353 -2.082 -2.347 1.00 1.65 N ATOM 78 CA PHE A 7 -7.843 -2.677 -1.107 1.00 1.43 C ATOM 79 C PHE A 7 -7.108 -1.632 -0.271 1.00 1.11 C ATOM 80 O PHE A 7 -7.370 -1.479 0.922 1.00 1.24 O ATOM 81 CB PHE A 7 -6.936 -3.878 -1.407 1.00 1.46 C ATOM 82 CG PHE A 7 -6.689 -4.774 -0.226 1.00 1.63 C ATOM 83 CD1 PHE A 7 -7.677 -5.640 0.217 1.00 2.08 C ATOM 84 CD2 PHE A 7 -5.470 -4.761 0.434 1.00 2.33 C ATOM 85 CE1 PHE A 7 -7.455 -6.473 1.295 1.00 2.68 C ATOM 86 CE2 PHE A 7 -5.243 -5.595 1.512 1.00 2.83 C ATOM 87 CZ PHE A 7 -6.236 -6.451 1.943 1.00 2.85 C ATOM 0 H PHE A 7 -9.357 -1.903 -2.327 1.00 1.65 H new ATOM 0 HA PHE A 7 -8.693 -3.038 -0.528 1.00 1.43 H new ATOM 0 HB2 PHE A 7 -7.384 -4.466 -2.208 1.00 1.46 H new ATOM 0 HB3 PHE A 7 -5.979 -3.512 -1.778 1.00 1.46 H new ATOM 0 HD1 PHE A 7 -8.632 -5.663 -0.287 1.00 2.08 H new ATOM 0 HD2 PHE A 7 -4.690 -4.092 0.102 1.00 2.33 H new ATOM 0 HE1 PHE A 7 -8.234 -7.141 1.631 1.00 2.68 H new ATOM 0 HE2 PHE A 7 -4.289 -5.577 2.017 1.00 2.83 H new ATOM 0 HZ PHE A 7 -6.060 -7.103 2.786 1.00 2.85 H new ATOM 97 N LEU A 8 -6.202 -0.912 -0.909 1.00 0.86 N ATOM 98 CA LEU A 8 -5.484 0.175 -0.269 1.00 0.67 C ATOM 99 C LEU A 8 -6.168 1.495 -0.602 1.00 0.73 C ATOM 100 O LEU A 8 -6.952 1.556 -1.552 1.00 0.84 O ATOM 101 CB LEU A 8 -4.022 0.213 -0.740 1.00 0.58 C ATOM 102 CG LEU A 8 -3.139 -0.969 -0.316 1.00 0.60 C ATOM 103 CD1 LEU A 8 -3.339 -1.296 1.157 1.00 1.32 C ATOM 104 CD2 LEU A 8 -3.402 -2.189 -1.186 1.00 1.36 C ATOM 0 H LEU A 8 -5.944 -1.064 -1.884 1.00 0.86 H new ATOM 0 HA LEU A 8 -5.493 0.016 0.809 1.00 0.67 H new ATOM 0 HB2 LEU A 8 -4.015 0.272 -1.828 1.00 0.58 H new ATOM 0 HB3 LEU A 8 -3.567 1.131 -0.368 1.00 0.58 H new ATOM 0 HG LEU A 8 -2.098 -0.677 -0.458 1.00 0.60 H new ATOM 0 HD11 LEU A 8 -2.702 -2.137 1.433 1.00 1.32 H new ATOM 0 HD12 LEU A 8 -3.076 -0.428 1.761 1.00 1.32 H new ATOM 0 HD13 LEU A 8 -4.382 -1.558 1.333 1.00 1.32 H new ATOM 0 HD21 LEU A 8 -2.763 -3.011 -0.863 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -4.447 -2.484 -1.093 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -3.185 -1.948 -2.226 1.00 1.36 H new ATOM 116 N PRO A 9 -5.894 2.565 0.164 1.00 0.73 N ATOM 117 CA PRO A 9 -6.465 3.888 -0.110 1.00 0.81 C ATOM 118 C PRO A 9 -6.079 4.385 -1.498 1.00 0.72 C ATOM 119 O PRO A 9 -5.078 3.945 -2.070 1.00 0.63 O ATOM 120 CB PRO A 9 -5.852 4.783 0.971 1.00 0.87 C ATOM 121 CG PRO A 9 -5.418 3.850 2.047 1.00 0.89 C ATOM 122 CD PRO A 9 -5.023 2.580 1.352 1.00 0.74 C ATOM 0 HA PRO A 9 -7.555 3.879 -0.091 1.00 0.81 H new ATOM 0 HB2 PRO A 9 -5.009 5.353 0.580 1.00 0.87 H new ATOM 0 HB3 PRO A 9 -6.579 5.504 1.344 1.00 0.87 H new ATOM 0 HG2 PRO A 9 -4.581 4.264 2.610 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -6.224 3.672 2.759 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -3.968 2.581 1.078 1.00 0.74 H new ATOM 0 HD3 PRO A 9 -5.187 1.707 1.983 1.00 0.74 H new ATOM 130 N LYS A 10 -6.881 5.292 -2.036 1.00 0.81 N ATOM 131 CA LYS A 10 -6.676 5.786 -3.387 1.00 0.80 C ATOM 132 C LYS A 10 -5.291 6.396 -3.545 1.00 0.66 C ATOM 133 O LYS A 10 -4.883 7.264 -2.772 1.00 0.70 O ATOM 134 CB LYS A 10 -7.755 6.804 -3.769 1.00 0.99 C ATOM 135 CG LYS A 10 -7.784 8.041 -2.890 1.00 1.07 C ATOM 136 CD LYS A 10 -8.774 9.066 -3.415 1.00 1.35 C ATOM 137 CE LYS A 10 -8.724 10.359 -2.614 1.00 1.99 C ATOM 138 NZ LYS A 10 -9.121 10.155 -1.196 1.00 2.59 N ATOM 0 H LYS A 10 -7.682 5.701 -1.555 1.00 0.81 H new ATOM 0 HA LYS A 10 -6.752 4.935 -4.064 1.00 0.80 H new ATOM 0 HB2 LYS A 10 -7.599 7.111 -4.803 1.00 0.99 H new ATOM 0 HB3 LYS A 10 -8.729 6.318 -3.724 1.00 0.99 H new ATOM 0 HG2 LYS A 10 -8.053 7.760 -1.872 1.00 1.07 H new ATOM 0 HG3 LYS A 10 -6.788 8.483 -2.846 1.00 1.07 H new ATOM 0 HD2 LYS A 10 -8.557 9.278 -4.462 1.00 1.35 H new ATOM 0 HD3 LYS A 10 -9.782 8.652 -3.375 1.00 1.35 H new ATOM 0 HE2 LYS A 10 -7.715 10.769 -2.652 1.00 1.99 H new ATOM 0 HE3 LYS A 10 -9.385 11.095 -3.073 1.00 1.99 H new ATOM 0 HZ1 LYS A 10 -9.187 11.076 -0.718 1.00 2.59 H new ATOM 0 HZ2 LYS A 10 -10.045 9.678 -1.159 1.00 2.59 H new ATOM 0 HZ3 LYS A 10 -8.409 9.567 -0.717 1.00 2.59 H new ATOM 152 N GLY A 11 -4.564 5.914 -4.535 1.00 0.59 N ATOM 153 CA GLY A 11 -3.219 6.386 -4.765 1.00 0.48 C ATOM 154 C GLY A 11 -2.182 5.439 -4.203 1.00 0.39 C ATOM 155 O GLY A 11 -1.054 5.387 -4.689 1.00 0.37 O ATOM 0 H GLY A 11 -4.884 5.199 -5.188 1.00 0.59 H new ATOM 0 HA2 GLY A 11 -3.056 6.508 -5.836 1.00 0.48 H new ATOM 0 HA3 GLY A 11 -3.097 7.369 -4.310 1.00 0.48 H new ATOM 159 N TRP A 12 -2.559 4.690 -3.177 1.00 0.39 N ATOM 160 CA TRP A 12 -1.669 3.706 -2.586 1.00 0.34 C ATOM 161 C TRP A 12 -1.664 2.435 -3.413 1.00 0.34 C ATOM 162 O TRP A 12 -2.690 2.039 -3.968 1.00 0.47 O ATOM 163 CB TRP A 12 -2.084 3.381 -1.155 1.00 0.39 C ATOM 164 CG TRP A 12 -1.748 4.457 -0.176 1.00 0.41 C ATOM 165 CD1 TRP A 12 -2.483 5.567 0.109 1.00 0.48 C ATOM 166 CD2 TRP A 12 -0.585 4.520 0.650 1.00 0.40 C ATOM 167 NE1 TRP A 12 -1.851 6.315 1.068 1.00 0.51 N ATOM 168 CE2 TRP A 12 -0.680 5.695 1.415 1.00 0.46 C ATOM 169 CE3 TRP A 12 0.529 3.695 0.815 1.00 0.37 C ATOM 170 CZ2 TRP A 12 0.298 6.064 2.334 1.00 0.49 C ATOM 171 CZ3 TRP A 12 1.500 4.062 1.726 1.00 0.40 C ATOM 172 CH2 TRP A 12 1.379 5.238 2.476 1.00 0.46 C ATOM 0 H TRP A 12 -3.477 4.746 -2.737 1.00 0.39 H new ATOM 0 HA TRP A 12 -0.666 4.131 -2.570 1.00 0.34 H new ATOM 0 HB2 TRP A 12 -3.159 3.201 -1.129 1.00 0.39 H new ATOM 0 HB3 TRP A 12 -1.598 2.456 -0.846 1.00 0.39 H new ATOM 0 HD1 TRP A 12 -3.426 5.821 -0.353 1.00 0.48 H new ATOM 0 HE1 TRP A 12 -2.197 7.191 1.460 1.00 0.51 H new ATOM 0 HE3 TRP A 12 0.630 2.786 0.241 1.00 0.37 H new ATOM 0 HZ2 TRP A 12 0.207 6.970 2.914 1.00 0.49 H new ATOM 0 HZ3 TRP A 12 2.366 3.432 1.862 1.00 0.40 H new ATOM 0 HH2 TRP A 12 2.155 5.498 3.181 1.00 0.46 H new ATOM 183 N GLU A 13 -0.507 1.810 -3.493 1.00 0.27 N ATOM 184 CA GLU A 13 -0.338 0.596 -4.264 1.00 0.29 C ATOM 185 C GLU A 13 0.597 -0.355 -3.530 1.00 0.25 C ATOM 186 O GLU A 13 1.621 0.065 -2.987 1.00 0.27 O ATOM 187 CB GLU A 13 0.216 0.948 -5.648 1.00 0.36 C ATOM 188 CG GLU A 13 0.618 -0.248 -6.490 1.00 0.51 C ATOM 189 CD GLU A 13 1.262 0.173 -7.790 1.00 1.58 C ATOM 190 OE1 GLU A 13 2.241 0.946 -7.745 1.00 2.45 O ATOM 191 OE2 GLU A 13 0.785 -0.253 -8.862 1.00 2.18 O ATOM 0 H GLU A 13 0.342 2.129 -3.026 1.00 0.27 H new ATOM 0 HA GLU A 13 -1.300 0.099 -4.388 1.00 0.29 H new ATOM 0 HB2 GLU A 13 -0.535 1.522 -6.191 1.00 0.36 H new ATOM 0 HB3 GLU A 13 1.083 1.596 -5.524 1.00 0.36 H new ATOM 0 HG2 GLU A 13 1.311 -0.873 -5.927 1.00 0.51 H new ATOM 0 HG3 GLU A 13 -0.261 -0.857 -6.700 1.00 0.51 H new ATOM 198 N VAL A 14 0.238 -1.628 -3.493 1.00 0.25 N ATOM 199 CA VAL A 14 1.041 -2.619 -2.799 1.00 0.25 C ATOM 200 C VAL A 14 1.777 -3.510 -3.796 1.00 0.26 C ATOM 201 O VAL A 14 1.207 -3.957 -4.793 1.00 0.34 O ATOM 202 CB VAL A 14 0.185 -3.483 -1.843 1.00 0.36 C ATOM 203 CG1 VAL A 14 -0.835 -4.317 -2.606 1.00 0.76 C ATOM 204 CG2 VAL A 14 1.066 -4.375 -0.985 1.00 0.79 C ATOM 0 H VAL A 14 -0.603 -1.998 -3.935 1.00 0.25 H new ATOM 0 HA VAL A 14 1.773 -2.080 -2.197 1.00 0.25 H new ATOM 0 HB VAL A 14 -0.361 -2.803 -1.189 1.00 0.36 H new ATOM 0 HG11 VAL A 14 -1.418 -4.911 -1.903 1.00 0.76 H new ATOM 0 HG12 VAL A 14 -1.500 -3.658 -3.163 1.00 0.76 H new ATOM 0 HG13 VAL A 14 -0.317 -4.980 -3.299 1.00 0.76 H new ATOM 0 HG21 VAL A 14 0.442 -4.973 -0.321 1.00 0.79 H new ATOM 0 HG22 VAL A 14 1.650 -5.035 -1.626 1.00 0.79 H new ATOM 0 HG23 VAL A 14 1.740 -3.758 -0.391 1.00 0.79 H new ATOM 214 N ARG A 15 3.051 -3.747 -3.530 1.00 0.24 N ATOM 215 CA ARG A 15 3.874 -4.585 -4.389 1.00 0.30 C ATOM 216 C ARG A 15 4.768 -5.477 -3.545 1.00 0.26 C ATOM 217 O ARG A 15 5.190 -5.089 -2.460 1.00 0.29 O ATOM 218 CB ARG A 15 4.729 -3.724 -5.320 1.00 0.38 C ATOM 219 CG ARG A 15 3.931 -2.986 -6.382 1.00 0.51 C ATOM 220 CD ARG A 15 4.819 -2.071 -7.210 1.00 0.80 C ATOM 221 NE ARG A 15 5.906 -2.802 -7.868 1.00 1.28 N ATOM 222 CZ ARG A 15 6.848 -2.225 -8.615 1.00 2.15 C ATOM 223 NH1 ARG A 15 6.836 -0.912 -8.812 1.00 2.74 N ATOM 224 NH2 ARG A 15 7.802 -2.964 -9.165 1.00 2.67 N ATOM 0 H ARG A 15 3.541 -3.368 -2.720 1.00 0.24 H new ATOM 0 HA ARG A 15 3.217 -5.208 -4.996 1.00 0.30 H new ATOM 0 HB2 ARG A 15 5.280 -2.997 -4.723 1.00 0.38 H new ATOM 0 HB3 ARG A 15 5.467 -4.359 -5.810 1.00 0.38 H new ATOM 0 HG2 ARG A 15 3.439 -3.707 -7.036 1.00 0.51 H new ATOM 0 HG3 ARG A 15 3.145 -2.399 -5.906 1.00 0.51 H new ATOM 0 HD2 ARG A 15 4.215 -1.566 -7.964 1.00 0.80 H new ATOM 0 HD3 ARG A 15 5.240 -1.298 -6.568 1.00 0.80 H new ATOM 0 HE ARG A 15 5.944 -3.814 -7.747 1.00 1.28 H new ATOM 0 HH11 ARG A 15 6.104 -0.340 -8.391 1.00 2.74 H new ATOM 0 HH12 ARG A 15 7.559 -0.476 -9.384 1.00 2.74 H new ATOM 0 HH21 ARG A 15 7.815 -3.973 -9.017 1.00 2.67 H new ATOM 0 HH22 ARG A 15 8.523 -2.523 -9.737 1.00 2.67 H new ATOM 238 N HIS A 16 5.049 -6.669 -4.039 1.00 0.37 N ATOM 239 CA HIS A 16 5.895 -7.609 -3.318 1.00 0.36 C ATOM 240 C HIS A 16 7.355 -7.422 -3.702 1.00 0.36 C ATOM 241 O HIS A 16 7.712 -7.488 -4.879 1.00 0.45 O ATOM 242 CB HIS A 16 5.464 -9.051 -3.591 1.00 0.45 C ATOM 243 CG HIS A 16 4.143 -9.409 -2.982 1.00 0.56 C ATOM 244 ND1 HIS A 16 2.984 -9.521 -3.712 1.00 0.76 N ATOM 245 CD2 HIS A 16 3.805 -9.680 -1.701 1.00 0.61 C ATOM 246 CE1 HIS A 16 1.989 -9.843 -2.908 1.00 0.86 C ATOM 247 NE2 HIS A 16 2.460 -9.947 -1.681 1.00 0.75 N ATOM 0 H HIS A 16 4.705 -7.011 -4.936 1.00 0.37 H new ATOM 0 HA HIS A 16 5.784 -7.409 -2.252 1.00 0.36 H new ATOM 0 HB2 HIS A 16 5.412 -9.208 -4.668 1.00 0.45 H new ATOM 0 HB3 HIS A 16 6.227 -9.728 -3.207 1.00 0.45 H new ATOM 0 HD2 HIS A 16 4.471 -9.685 -0.851 1.00 0.61 H new ATOM 0 HE1 HIS A 16 0.962 -9.996 -3.205 1.00 0.86 H new ATOM 0 HE2 HIS A 16 1.914 -10.187 -0.853 1.00 0.75 H new ATOM 256 N ALA A 17 8.189 -7.181 -2.701 1.00 0.33 N ATOM 257 CA ALA A 17 9.619 -7.006 -2.909 1.00 0.40 C ATOM 258 C ALA A 17 10.281 -8.349 -3.223 1.00 0.45 C ATOM 259 O ALA A 17 9.619 -9.385 -3.138 1.00 0.46 O ATOM 260 CB ALA A 17 10.238 -6.366 -1.672 1.00 0.45 C ATOM 0 H ALA A 17 7.896 -7.102 -1.727 1.00 0.33 H new ATOM 0 HA ALA A 17 9.782 -6.348 -3.762 1.00 0.40 H new ATOM 0 HB1 ALA A 17 11.309 -6.235 -1.827 1.00 0.45 H new ATOM 0 HB2 ALA A 17 9.775 -5.395 -1.495 1.00 0.45 H new ATOM 0 HB3 ALA A 17 10.073 -7.010 -0.808 1.00 0.45 H new ATOM 266 N PRO A 18 11.568 -8.374 -3.625 1.00 0.55 N ATOM 267 CA PRO A 18 12.287 -9.631 -3.888 1.00 0.63 C ATOM 268 C PRO A 18 12.170 -10.639 -2.739 1.00 0.61 C ATOM 269 O PRO A 18 12.121 -11.850 -2.965 1.00 0.72 O ATOM 270 CB PRO A 18 13.735 -9.175 -4.058 1.00 0.73 C ATOM 271 CG PRO A 18 13.623 -7.786 -4.578 1.00 0.76 C ATOM 272 CD PRO A 18 12.416 -7.194 -3.905 1.00 0.65 C ATOM 0 HA PRO A 18 11.881 -10.155 -4.753 1.00 0.63 H new ATOM 0 HB2 PRO A 18 14.275 -9.203 -3.112 1.00 0.73 H new ATOM 0 HB3 PRO A 18 14.276 -9.818 -4.753 1.00 0.73 H new ATOM 0 HG2 PRO A 18 14.520 -7.210 -4.351 1.00 0.76 H new ATOM 0 HG3 PRO A 18 13.508 -7.782 -5.662 1.00 0.76 H new ATOM 0 HD2 PRO A 18 12.684 -6.666 -2.990 1.00 0.65 H new ATOM 0 HD3 PRO A 18 11.907 -6.477 -4.550 1.00 0.65 H new ATOM 280 N ASN A 19 12.106 -10.130 -1.514 1.00 0.56 N ATOM 281 CA ASN A 19 11.976 -10.980 -0.329 1.00 0.62 C ATOM 282 C ASN A 19 10.555 -11.528 -0.180 1.00 0.58 C ATOM 283 O ASN A 19 10.292 -12.376 0.672 1.00 0.66 O ATOM 284 CB ASN A 19 12.378 -10.213 0.938 1.00 0.69 C ATOM 285 CG ASN A 19 11.657 -8.881 1.094 1.00 0.69 C ATOM 286 OD1 ASN A 19 10.543 -8.695 0.608 1.00 0.54 O ATOM 287 ND2 ASN A 19 12.289 -7.943 1.782 1.00 1.10 N ATOM 0 H ASN A 19 12.142 -9.131 -1.312 1.00 0.56 H new ATOM 0 HA ASN A 19 12.652 -11.825 -0.462 1.00 0.62 H new ATOM 0 HB2 ASN A 19 12.172 -10.834 1.810 1.00 0.69 H new ATOM 0 HB3 ASN A 19 13.453 -10.036 0.920 1.00 0.69 H new ATOM 0 HD21 ASN A 19 11.852 -7.032 1.923 1.00 1.10 H new ATOM 0 HD22 ASN A 19 13.213 -8.131 2.172 1.00 1.10 H new ATOM 294 N GLY A 20 9.641 -11.031 -0.999 1.00 0.52 N ATOM 295 CA GLY A 20 8.274 -11.511 -0.973 1.00 0.56 C ATOM 296 C GLY A 20 7.384 -10.681 -0.075 1.00 0.52 C ATOM 297 O GLY A 20 6.169 -10.870 -0.043 1.00 0.65 O ATOM 0 H GLY A 20 9.823 -10.299 -1.686 1.00 0.52 H new ATOM 0 HA2 GLY A 20 7.871 -11.503 -1.986 1.00 0.56 H new ATOM 0 HA3 GLY A 20 8.263 -12.547 -0.633 1.00 0.56 H new ATOM 301 N ARG A 21 7.984 -9.752 0.649 1.00 0.42 N ATOM 302 CA ARG A 21 7.240 -8.903 1.560 1.00 0.44 C ATOM 303 C ARG A 21 6.663 -7.718 0.793 1.00 0.35 C ATOM 304 O ARG A 21 7.365 -7.081 0.007 1.00 0.30 O ATOM 305 CB ARG A 21 8.153 -8.423 2.687 1.00 0.55 C ATOM 306 CG ARG A 21 7.408 -7.875 3.890 1.00 1.26 C ATOM 307 CD ARG A 21 8.365 -7.375 4.961 1.00 1.25 C ATOM 308 NE ARG A 21 9.316 -8.406 5.378 1.00 1.29 N ATOM 309 CZ ARG A 21 10.039 -8.350 6.496 1.00 1.59 C ATOM 310 NH1 ARG A 21 9.925 -7.315 7.318 1.00 1.76 N ATOM 311 NH2 ARG A 21 10.879 -9.333 6.788 1.00 2.43 N ATOM 0 H ARG A 21 8.987 -9.567 0.623 1.00 0.42 H new ATOM 0 HA ARG A 21 6.420 -9.470 2.001 1.00 0.44 H new ATOM 0 HB2 ARG A 21 8.783 -9.252 3.009 1.00 0.55 H new ATOM 0 HB3 ARG A 21 8.817 -7.650 2.300 1.00 0.55 H new ATOM 0 HG2 ARG A 21 6.756 -7.060 3.575 1.00 1.26 H new ATOM 0 HG3 ARG A 21 6.768 -8.652 4.307 1.00 1.26 H new ATOM 0 HD2 ARG A 21 8.911 -6.511 4.583 1.00 1.25 H new ATOM 0 HD3 ARG A 21 7.795 -7.038 5.827 1.00 1.25 H new ATOM 0 HE ARG A 21 9.433 -9.220 4.774 1.00 1.29 H new ATOM 0 HH11 ARG A 21 9.281 -6.556 7.096 1.00 1.76 H new ATOM 0 HH12 ARG A 21 10.481 -7.278 8.172 1.00 1.76 H new ATOM 0 HH21 ARG A 21 10.971 -10.130 6.158 1.00 2.43 H new ATOM 0 HH22 ARG A 21 11.434 -9.293 7.643 1.00 2.43 H new ATOM 325 N PRO A 22 5.371 -7.424 0.983 1.00 0.39 N ATOM 326 CA PRO A 22 4.706 -6.337 0.276 1.00 0.35 C ATOM 327 C PRO A 22 5.019 -4.967 0.869 1.00 0.33 C ATOM 328 O PRO A 22 4.850 -4.737 2.069 1.00 0.42 O ATOM 329 CB PRO A 22 3.225 -6.668 0.437 1.00 0.47 C ATOM 330 CG PRO A 22 3.136 -7.419 1.720 1.00 0.57 C ATOM 331 CD PRO A 22 4.455 -8.130 1.900 1.00 0.54 C ATOM 0 HA PRO A 22 5.033 -6.269 -0.761 1.00 0.35 H new ATOM 0 HB2 PRO A 22 2.619 -5.762 0.467 1.00 0.47 H new ATOM 0 HB3 PRO A 22 2.861 -7.268 -0.398 1.00 0.47 H new ATOM 0 HG2 PRO A 22 2.945 -6.742 2.552 1.00 0.57 H new ATOM 0 HG3 PRO A 22 2.312 -8.132 1.694 1.00 0.57 H new ATOM 0 HD2 PRO A 22 4.801 -8.073 2.932 1.00 0.54 H new ATOM 0 HD3 PRO A 22 4.376 -9.188 1.648 1.00 0.54 H new ATOM 339 N PHE A 23 5.484 -4.067 0.019 1.00 0.25 N ATOM 340 CA PHE A 23 5.727 -2.694 0.420 1.00 0.26 C ATOM 341 C PHE A 23 4.625 -1.815 -0.141 1.00 0.23 C ATOM 342 O PHE A 23 3.910 -2.220 -1.063 1.00 0.26 O ATOM 343 CB PHE A 23 7.103 -2.204 -0.050 1.00 0.29 C ATOM 344 CG PHE A 23 7.278 -2.153 -1.545 1.00 0.30 C ATOM 345 CD1 PHE A 23 6.922 -1.020 -2.259 1.00 1.22 C ATOM 346 CD2 PHE A 23 7.808 -3.233 -2.231 1.00 1.24 C ATOM 347 CE1 PHE A 23 7.088 -0.967 -3.629 1.00 1.22 C ATOM 348 CE2 PHE A 23 7.979 -3.185 -3.600 1.00 1.28 C ATOM 349 CZ PHE A 23 7.619 -2.050 -4.300 1.00 0.41 C ATOM 0 H PHE A 23 5.701 -4.265 -0.958 1.00 0.25 H new ATOM 0 HA PHE A 23 5.724 -2.640 1.509 1.00 0.26 H new ATOM 0 HB2 PHE A 23 7.277 -1.208 0.356 1.00 0.29 H new ATOM 0 HB3 PHE A 23 7.868 -2.857 0.369 1.00 0.29 H new ATOM 0 HD1 PHE A 23 6.510 -0.168 -1.738 1.00 1.22 H new ATOM 0 HD2 PHE A 23 8.091 -4.123 -1.689 1.00 1.24 H new ATOM 0 HE1 PHE A 23 6.803 -0.080 -4.174 1.00 1.22 H new ATOM 0 HE2 PHE A 23 8.394 -4.034 -4.123 1.00 1.28 H new ATOM 0 HZ PHE A 23 7.753 -2.010 -5.371 1.00 0.41 H new ATOM 359 N PHE A 24 4.492 -0.618 0.397 1.00 0.23 N ATOM 360 CA PHE A 24 3.389 0.246 0.030 1.00 0.25 C ATOM 361 C PHE A 24 3.896 1.560 -0.544 1.00 0.22 C ATOM 362 O PHE A 24 4.565 2.341 0.135 1.00 0.28 O ATOM 363 CB PHE A 24 2.491 0.483 1.245 1.00 0.36 C ATOM 364 CG PHE A 24 1.930 -0.792 1.811 1.00 0.46 C ATOM 365 CD1 PHE A 24 2.621 -1.498 2.784 1.00 1.05 C ATOM 366 CD2 PHE A 24 0.719 -1.291 1.361 1.00 1.49 C ATOM 367 CE1 PHE A 24 2.115 -2.675 3.297 1.00 1.08 C ATOM 368 CE2 PHE A 24 0.208 -2.469 1.871 1.00 1.57 C ATOM 369 CZ PHE A 24 0.905 -3.161 2.840 1.00 0.71 C ATOM 0 H PHE A 24 5.132 -0.224 1.087 1.00 0.23 H new ATOM 0 HA PHE A 24 2.801 -0.243 -0.747 1.00 0.25 H new ATOM 0 HB2 PHE A 24 3.061 0.998 2.018 1.00 0.36 H new ATOM 0 HB3 PHE A 24 1.670 1.142 0.962 1.00 0.36 H new ATOM 0 HD1 PHE A 24 3.567 -1.122 3.145 1.00 1.05 H new ATOM 0 HD2 PHE A 24 0.168 -0.754 0.603 1.00 1.49 H new ATOM 0 HE1 PHE A 24 2.664 -3.215 4.054 1.00 1.08 H new ATOM 0 HE2 PHE A 24 -0.737 -2.848 1.511 1.00 1.57 H new ATOM 0 HZ PHE A 24 0.506 -4.081 3.241 1.00 0.71 H new ATOM 379 N ILE A 25 3.591 1.788 -1.809 1.00 0.21 N ATOM 380 CA ILE A 25 3.983 3.013 -2.475 1.00 0.21 C ATOM 381 C ILE A 25 2.779 3.920 -2.665 1.00 0.19 C ATOM 382 O ILE A 25 1.745 3.511 -3.197 1.00 0.20 O ATOM 383 CB ILE A 25 4.671 2.749 -3.838 1.00 0.26 C ATOM 384 CG1 ILE A 25 4.851 4.064 -4.605 1.00 0.29 C ATOM 385 CG2 ILE A 25 3.887 1.739 -4.664 1.00 0.29 C ATOM 386 CD1 ILE A 25 5.513 3.903 -5.953 1.00 0.38 C ATOM 0 H ILE A 25 3.071 1.136 -2.396 1.00 0.21 H new ATOM 0 HA ILE A 25 4.712 3.507 -1.833 1.00 0.21 H new ATOM 0 HB ILE A 25 5.656 2.322 -3.647 1.00 0.26 H new ATOM 0 HG12 ILE A 25 3.875 4.528 -4.744 1.00 0.29 H new ATOM 0 HG13 ILE A 25 5.445 4.748 -3.999 1.00 0.29 H new ATOM 0 HG21 ILE A 25 4.394 1.574 -5.615 1.00 0.29 H new ATOM 0 HG22 ILE A 25 3.821 0.797 -4.120 1.00 0.29 H new ATOM 0 HG23 ILE A 25 2.883 2.122 -4.850 1.00 0.29 H new ATOM 0 HD11 ILE A 25 5.604 4.878 -6.432 1.00 0.38 H new ATOM 0 HD12 ILE A 25 6.504 3.469 -5.822 1.00 0.38 H new ATOM 0 HD13 ILE A 25 4.909 3.246 -6.579 1.00 0.38 H new ATOM 398 N ASP A 26 2.916 5.148 -2.210 1.00 0.24 N ATOM 399 CA ASP A 26 1.856 6.127 -2.329 1.00 0.26 C ATOM 400 C ASP A 26 2.100 7.007 -3.539 1.00 0.29 C ATOM 401 O ASP A 26 3.087 7.740 -3.599 1.00 0.37 O ATOM 402 CB ASP A 26 1.766 6.981 -1.067 1.00 0.33 C ATOM 403 CG ASP A 26 0.774 8.115 -1.216 1.00 0.41 C ATOM 404 OD1 ASP A 26 -0.428 7.843 -1.383 1.00 1.25 O ATOM 405 OD2 ASP A 26 1.194 9.286 -1.168 1.00 1.10 O ATOM 0 H ASP A 26 3.759 5.494 -1.751 1.00 0.24 H new ATOM 0 HA ASP A 26 0.910 5.601 -2.455 1.00 0.26 H new ATOM 0 HB2 ASP A 26 1.474 6.353 -0.225 1.00 0.33 H new ATOM 0 HB3 ASP A 26 2.750 7.389 -0.835 1.00 0.33 H new ATOM 410 N HIS A 27 1.207 6.921 -4.508 1.00 0.32 N ATOM 411 CA HIS A 27 1.335 7.692 -5.735 1.00 0.39 C ATOM 412 C HIS A 27 0.747 9.087 -5.563 1.00 0.42 C ATOM 413 O HIS A 27 0.747 9.886 -6.497 1.00 0.53 O ATOM 414 CB HIS A 27 0.657 6.974 -6.905 1.00 0.45 C ATOM 415 CG HIS A 27 1.320 5.686 -7.295 1.00 0.50 C ATOM 416 ND1 HIS A 27 2.206 5.585 -8.344 1.00 0.63 N ATOM 417 CD2 HIS A 27 1.216 4.439 -6.774 1.00 0.56 C ATOM 418 CE1 HIS A 27 2.616 4.334 -8.451 1.00 0.69 C ATOM 419 NE2 HIS A 27 2.031 3.619 -7.511 1.00 0.65 N ATOM 0 H HIS A 27 0.382 6.323 -4.470 1.00 0.32 H new ATOM 0 HA HIS A 27 2.398 7.789 -5.958 1.00 0.39 H new ATOM 0 HB2 HIS A 27 -0.381 6.772 -6.642 1.00 0.45 H new ATOM 0 HB3 HIS A 27 0.643 7.640 -7.768 1.00 0.45 H new ATOM 0 HD2 HIS A 27 0.604 4.146 -5.934 1.00 0.56 H new ATOM 0 HE1 HIS A 27 3.314 3.960 -9.186 1.00 0.69 H new ATOM 0 HE2 HIS A 27 2.163 2.619 -7.357 1.00 0.65 H new ATOM 428 N ASN A 28 0.244 9.376 -4.367 1.00 0.40 N ATOM 429 CA ASN A 28 -0.273 10.706 -4.063 1.00 0.48 C ATOM 430 C ASN A 28 0.880 11.669 -3.837 1.00 0.51 C ATOM 431 O ASN A 28 1.066 12.615 -4.600 1.00 0.63 O ATOM 432 CB ASN A 28 -1.187 10.699 -2.831 1.00 0.52 C ATOM 433 CG ASN A 28 -2.491 9.961 -3.058 1.00 0.57 C ATOM 434 OD1 ASN A 28 -3.461 10.526 -3.561 1.00 0.66 O ATOM 435 ND2 ASN A 28 -2.538 8.705 -2.658 1.00 0.55 N ATOM 0 H ASN A 28 0.183 8.711 -3.596 1.00 0.40 H new ATOM 0 HA ASN A 28 -0.868 11.030 -4.917 1.00 0.48 H new ATOM 0 HB2 ASN A 28 -0.657 10.239 -1.997 1.00 0.52 H new ATOM 0 HB3 ASN A 28 -1.405 11.727 -2.542 1.00 0.52 H new ATOM 0 HD21 ASN A 28 -3.399 8.169 -2.761 1.00 0.55 H new ATOM 0 HD22 ASN A 28 -1.713 8.270 -2.245 1.00 0.55 H new ATOM 442 N THR A 29 1.671 11.412 -2.803 1.00 0.45 N ATOM 443 CA THR A 29 2.800 12.272 -2.481 1.00 0.49 C ATOM 444 C THR A 29 4.084 11.738 -3.120 1.00 0.45 C ATOM 445 O THR A 29 5.157 12.333 -2.990 1.00 0.51 O ATOM 446 CB THR A 29 2.983 12.428 -0.952 1.00 0.58 C ATOM 447 OG1 THR A 29 3.893 13.495 -0.659 1.00 1.42 O ATOM 448 CG2 THR A 29 3.497 11.143 -0.320 1.00 1.31 C ATOM 0 H THR A 29 1.551 10.617 -2.175 1.00 0.45 H new ATOM 0 HA THR A 29 2.587 13.259 -2.892 1.00 0.49 H new ATOM 0 HB THR A 29 2.004 12.658 -0.531 1.00 0.58 H new ATOM 0 HG1 THR A 29 4.679 13.424 -1.240 1.00 1.42 H new ATOM 0 HG21 THR A 29 3.614 11.287 0.754 1.00 1.31 H new ATOM 0 HG22 THR A 29 2.785 10.338 -0.502 1.00 1.31 H new ATOM 0 HG23 THR A 29 4.460 10.882 -0.758 1.00 1.31 H new ATOM 456 N LYS A 30 3.944 10.607 -3.817 1.00 0.41 N ATOM 457 CA LYS A 30 5.038 9.990 -4.567 1.00 0.46 C ATOM 458 C LYS A 30 6.135 9.486 -3.629 1.00 0.44 C ATOM 459 O LYS A 30 7.286 9.921 -3.702 1.00 0.60 O ATOM 460 CB LYS A 30 5.614 10.976 -5.593 1.00 0.62 C ATOM 461 CG LYS A 30 6.547 10.339 -6.610 1.00 1.06 C ATOM 462 CD LYS A 30 5.803 9.391 -7.536 1.00 0.99 C ATOM 463 CE LYS A 30 6.739 8.778 -8.565 1.00 1.72 C ATOM 464 NZ LYS A 30 6.004 7.960 -9.564 1.00 2.53 N ATOM 0 H LYS A 30 3.065 10.093 -3.876 1.00 0.41 H new ATOM 0 HA LYS A 30 4.634 9.131 -5.103 1.00 0.46 H new ATOM 0 HB2 LYS A 30 4.790 11.456 -6.122 1.00 0.62 H new ATOM 0 HB3 LYS A 30 6.153 11.761 -5.063 1.00 0.62 H new ATOM 0 HG2 LYS A 30 7.031 11.118 -7.199 1.00 1.06 H new ATOM 0 HG3 LYS A 30 7.336 9.796 -6.090 1.00 1.06 H new ATOM 0 HD2 LYS A 30 5.334 8.600 -6.950 1.00 0.99 H new ATOM 0 HD3 LYS A 30 5.002 9.929 -8.044 1.00 0.99 H new ATOM 0 HE2 LYS A 30 7.286 9.570 -9.076 1.00 1.72 H new ATOM 0 HE3 LYS A 30 7.478 8.156 -8.059 1.00 1.72 H new ATOM 0 HZ1 LYS A 30 6.677 7.560 -10.248 1.00 2.53 H new ATOM 0 HZ2 LYS A 30 5.503 7.188 -9.080 1.00 2.53 H new ATOM 0 HZ3 LYS A 30 5.317 8.559 -10.065 1.00 2.53 H new ATOM 478 N THR A 31 5.775 8.574 -2.742 1.00 0.33 N ATOM 479 CA THR A 31 6.735 8.020 -1.802 1.00 0.40 C ATOM 480 C THR A 31 6.598 6.503 -1.717 1.00 0.34 C ATOM 481 O THR A 31 5.560 5.941 -2.066 1.00 0.47 O ATOM 482 CB THR A 31 6.572 8.639 -0.395 1.00 0.53 C ATOM 483 OG1 THR A 31 7.717 8.341 0.413 1.00 1.27 O ATOM 484 CG2 THR A 31 5.319 8.118 0.297 1.00 1.04 C ATOM 0 H THR A 31 4.829 8.203 -2.653 1.00 0.33 H new ATOM 0 HA THR A 31 7.730 8.267 -2.173 1.00 0.40 H new ATOM 0 HB THR A 31 6.479 9.718 -0.518 1.00 0.53 H new ATOM 0 HG1 THR A 31 7.603 8.739 1.301 1.00 1.27 H new ATOM 0 HG21 THR A 31 5.233 8.572 1.284 1.00 1.04 H new ATOM 0 HG22 THR A 31 4.442 8.374 -0.298 1.00 1.04 H new ATOM 0 HG23 THR A 31 5.384 7.035 0.400 1.00 1.04 H new ATOM 492 N THR A 32 7.652 5.850 -1.265 1.00 0.36 N ATOM 493 CA THR A 32 7.641 4.414 -1.067 1.00 0.34 C ATOM 494 C THR A 32 8.126 4.090 0.341 1.00 0.37 C ATOM 495 O THR A 32 9.248 4.430 0.709 1.00 0.52 O ATOM 496 CB THR A 32 8.527 3.703 -2.108 1.00 0.40 C ATOM 497 OG1 THR A 32 8.125 4.091 -3.430 1.00 0.45 O ATOM 498 CG2 THR A 32 8.426 2.192 -1.969 1.00 0.42 C ATOM 0 H THR A 32 8.536 6.298 -1.026 1.00 0.36 H new ATOM 0 HA THR A 32 6.620 4.055 -1.194 1.00 0.34 H new ATOM 0 HB THR A 32 9.562 3.997 -1.935 1.00 0.40 H new ATOM 0 HG1 THR A 32 8.691 3.639 -4.090 1.00 0.45 H new ATOM 0 HG21 THR A 32 9.061 1.715 -2.715 1.00 0.42 H new ATOM 0 HG22 THR A 32 8.752 1.896 -0.972 1.00 0.42 H new ATOM 0 HG23 THR A 32 7.392 1.881 -2.120 1.00 0.42 H new ATOM 506 N THR A 33 7.276 3.450 1.127 1.00 0.33 N ATOM 507 CA THR A 33 7.586 3.186 2.520 1.00 0.39 C ATOM 508 C THR A 33 6.990 1.850 2.948 1.00 0.34 C ATOM 509 O THR A 33 6.157 1.279 2.239 1.00 0.36 O ATOM 510 CB THR A 33 7.037 4.323 3.417 1.00 0.55 C ATOM 511 OG1 THR A 33 7.515 4.186 4.763 1.00 0.70 O ATOM 512 CG2 THR A 33 5.514 4.339 3.416 1.00 0.58 C ATOM 0 H THR A 33 6.366 3.104 0.823 1.00 0.33 H new ATOM 0 HA THR A 33 8.669 3.141 2.633 1.00 0.39 H new ATOM 0 HB THR A 33 7.397 5.266 3.005 1.00 0.55 H new ATOM 0 HG1 THR A 33 7.158 4.915 5.313 1.00 0.70 H new ATOM 0 HG21 THR A 33 5.158 5.148 4.054 1.00 0.58 H new ATOM 0 HG22 THR A 33 5.152 4.493 2.399 1.00 0.58 H new ATOM 0 HG23 THR A 33 5.140 3.387 3.794 1.00 0.58 H new ATOM 520 N TRP A 34 7.428 1.333 4.085 1.00 0.37 N ATOM 521 CA TRP A 34 6.821 0.135 4.625 1.00 0.43 C ATOM 522 C TRP A 34 5.923 0.513 5.791 1.00 0.54 C ATOM 523 O TRP A 34 6.401 0.811 6.888 1.00 0.59 O ATOM 524 CB TRP A 34 7.898 -0.846 5.098 1.00 0.47 C ATOM 525 CG TRP A 34 8.825 -1.302 4.012 1.00 0.42 C ATOM 526 CD1 TRP A 34 9.895 -0.623 3.502 1.00 0.48 C ATOM 527 CD2 TRP A 34 8.774 -2.549 3.313 1.00 0.43 C ATOM 528 NE1 TRP A 34 10.503 -1.369 2.524 1.00 0.52 N ATOM 529 CE2 TRP A 34 9.837 -2.555 2.391 1.00 0.48 C ATOM 530 CE3 TRP A 34 7.933 -3.660 3.374 1.00 0.49 C ATOM 531 CZ2 TRP A 34 10.079 -3.628 1.539 1.00 0.56 C ATOM 532 CZ3 TRP A 34 8.175 -4.723 2.528 1.00 0.56 C ATOM 533 CH2 TRP A 34 9.241 -4.702 1.622 1.00 0.59 C ATOM 0 H TRP A 34 8.190 1.720 4.642 1.00 0.37 H new ATOM 0 HA TRP A 34 6.232 -0.348 3.846 1.00 0.43 H new ATOM 0 HB2 TRP A 34 8.483 -0.374 5.887 1.00 0.47 H new ATOM 0 HB3 TRP A 34 7.413 -1.718 5.538 1.00 0.47 H new ATOM 0 HD1 TRP A 34 10.215 0.358 3.822 1.00 0.48 H new ATOM 0 HE1 TRP A 34 11.320 -1.084 1.984 1.00 0.52 H new ATOM 0 HE3 TRP A 34 7.108 -3.688 4.070 1.00 0.49 H new ATOM 0 HZ2 TRP A 34 10.900 -3.612 0.838 1.00 0.56 H new ATOM 0 HZ3 TRP A 34 7.529 -5.588 2.566 1.00 0.56 H new ATOM 0 HH2 TRP A 34 9.404 -5.552 0.976 1.00 0.59 H new ATOM 544 N GLU A 35 4.626 0.494 5.543 1.00 0.61 N ATOM 545 CA GLU A 35 3.637 0.765 6.566 1.00 0.73 C ATOM 546 C GLU A 35 2.292 0.212 6.132 1.00 0.81 C ATOM 547 O GLU A 35 1.574 0.854 5.367 1.00 1.35 O ATOM 548 CB GLU A 35 3.536 2.266 6.842 1.00 0.78 C ATOM 549 CG GLU A 35 2.556 2.618 7.949 1.00 1.13 C ATOM 550 CD GLU A 35 2.576 4.090 8.291 1.00 1.48 C ATOM 551 OE1 GLU A 35 2.078 4.899 7.484 1.00 2.01 O ATOM 552 OE2 GLU A 35 3.097 4.448 9.364 1.00 1.99 O ATOM 0 H GLU A 35 4.230 0.290 4.625 1.00 0.61 H new ATOM 0 HA GLU A 35 3.944 0.276 7.490 1.00 0.73 H new ATOM 0 HB2 GLU A 35 4.523 2.645 7.108 1.00 0.78 H new ATOM 0 HB3 GLU A 35 3.235 2.776 5.927 1.00 0.78 H new ATOM 0 HG2 GLU A 35 1.549 2.333 7.643 1.00 1.13 H new ATOM 0 HG3 GLU A 35 2.795 2.038 8.840 1.00 1.13 H new ATOM 559 N ASP A 36 1.974 -0.985 6.591 1.00 0.56 N ATOM 560 CA ASP A 36 0.710 -1.621 6.255 1.00 0.58 C ATOM 561 C ASP A 36 -0.458 -0.820 6.820 1.00 0.55 C ATOM 562 O ASP A 36 -0.631 -0.744 8.038 1.00 0.65 O ATOM 563 CB ASP A 36 0.676 -3.043 6.805 1.00 0.75 C ATOM 564 CG ASP A 36 -0.466 -3.853 6.233 1.00 0.81 C ATOM 565 OD1 ASP A 36 -1.634 -3.493 6.466 1.00 1.26 O ATOM 566 OD2 ASP A 36 -0.196 -4.862 5.552 1.00 1.47 O ATOM 0 H ASP A 36 2.576 -1.539 7.200 1.00 0.56 H new ATOM 0 HA ASP A 36 0.619 -1.655 5.169 1.00 0.58 H new ATOM 0 HB2 ASP A 36 1.620 -3.540 6.579 1.00 0.75 H new ATOM 0 HB3 ASP A 36 0.586 -3.008 7.891 1.00 0.75 H new ATOM 571 N PRO A 37 -1.274 -0.208 5.946 1.00 0.55 N ATOM 572 CA PRO A 37 -2.402 0.637 6.360 1.00 0.65 C ATOM 573 C PRO A 37 -3.478 -0.130 7.124 1.00 0.75 C ATOM 574 O PRO A 37 -4.339 0.466 7.763 1.00 0.88 O ATOM 575 CB PRO A 37 -2.970 1.167 5.037 1.00 0.76 C ATOM 576 CG PRO A 37 -1.882 0.967 4.041 1.00 0.90 C ATOM 577 CD PRO A 37 -1.154 -0.269 4.479 1.00 0.60 C ATOM 0 HA PRO A 37 -2.074 1.418 7.046 1.00 0.65 H new ATOM 0 HB2 PRO A 37 -3.872 0.626 4.750 1.00 0.76 H new ATOM 0 HB3 PRO A 37 -3.242 2.219 5.118 1.00 0.76 H new ATOM 0 HG2 PRO A 37 -2.288 0.847 3.036 1.00 0.90 H new ATOM 0 HG3 PRO A 37 -1.213 1.827 4.014 1.00 0.90 H new ATOM 0 HD2 PRO A 37 -1.608 -1.173 4.072 1.00 0.60 H new ATOM 0 HD3 PRO A 37 -0.113 -0.262 4.157 1.00 0.60 H new ATOM 585 N ARG A 38 -3.444 -1.448 7.040 1.00 0.74 N ATOM 586 CA ARG A 38 -4.398 -2.274 7.759 1.00 0.91 C ATOM 587 C ARG A 38 -3.914 -2.517 9.177 1.00 1.01 C ATOM 588 O ARG A 38 -4.684 -2.446 10.136 1.00 1.20 O ATOM 589 CB ARG A 38 -4.574 -3.617 7.063 1.00 0.97 C ATOM 590 CG ARG A 38 -4.933 -3.514 5.595 1.00 0.99 C ATOM 591 CD ARG A 38 -4.738 -4.850 4.904 1.00 1.31 C ATOM 592 NE ARG A 38 -3.355 -5.320 5.016 1.00 1.67 N ATOM 593 CZ ARG A 38 -2.961 -6.564 4.748 1.00 2.22 C ATOM 594 NH1 ARG A 38 -3.846 -7.490 4.400 1.00 2.41 N ATOM 595 NH2 ARG A 38 -1.681 -6.884 4.852 1.00 3.06 N ATOM 0 H ARG A 38 -2.767 -1.969 6.482 1.00 0.74 H new ATOM 0 HA ARG A 38 -5.353 -1.749 7.779 1.00 0.91 H new ATOM 0 HB2 ARG A 38 -3.650 -4.188 7.160 1.00 0.97 H new ATOM 0 HB3 ARG A 38 -5.353 -4.181 7.577 1.00 0.97 H new ATOM 0 HG2 ARG A 38 -5.969 -3.192 5.490 1.00 0.99 H new ATOM 0 HG3 ARG A 38 -4.313 -2.756 5.116 1.00 0.99 H new ATOM 0 HD2 ARG A 38 -5.410 -5.588 5.342 1.00 1.31 H new ATOM 0 HD3 ARG A 38 -5.007 -4.758 3.852 1.00 1.31 H new ATOM 0 HE ARG A 38 -2.647 -4.651 5.319 1.00 1.67 H new ATOM 0 HH11 ARG A 38 -4.836 -7.251 4.336 1.00 2.41 H new ATOM 0 HH12 ARG A 38 -3.536 -8.440 4.196 1.00 2.41 H new ATOM 0 HH21 ARG A 38 -1.001 -6.179 5.136 1.00 3.06 H new ATOM 0 HH22 ARG A 38 -1.375 -7.835 4.648 1.00 3.06 H new ATOM 609 N LEU A 39 -2.628 -2.805 9.293 1.00 0.96 N ATOM 610 CA LEU A 39 -2.050 -3.244 10.552 1.00 1.13 C ATOM 611 C LEU A 39 -1.576 -2.070 11.401 1.00 1.19 C ATOM 612 O LEU A 39 -1.671 -2.105 12.626 1.00 1.36 O ATOM 613 CB LEU A 39 -0.878 -4.185 10.273 1.00 1.22 C ATOM 614 CG LEU A 39 -1.183 -5.342 9.317 1.00 1.31 C ATOM 615 CD1 LEU A 39 0.047 -6.208 9.118 1.00 1.53 C ATOM 616 CD2 LEU A 39 -2.340 -6.179 9.834 1.00 1.52 C ATOM 0 H LEU A 39 -1.961 -2.742 8.524 1.00 0.96 H new ATOM 0 HA LEU A 39 -2.826 -3.765 11.113 1.00 1.13 H new ATOM 0 HB2 LEU A 39 -0.055 -3.602 9.861 1.00 1.22 H new ATOM 0 HB3 LEU A 39 -0.532 -4.599 11.220 1.00 1.22 H new ATOM 0 HG LEU A 39 -1.469 -4.919 8.354 1.00 1.31 H new ATOM 0 HD11 LEU A 39 -0.189 -7.025 8.436 1.00 1.53 H new ATOM 0 HD12 LEU A 39 0.852 -5.605 8.697 1.00 1.53 H new ATOM 0 HD13 LEU A 39 0.363 -6.617 10.078 1.00 1.53 H new ATOM 0 HD21 LEU A 39 -2.538 -6.995 9.139 1.00 1.52 H new ATOM 0 HD22 LEU A 39 -2.084 -6.589 10.811 1.00 1.52 H new ATOM 0 HD23 LEU A 39 -3.229 -5.555 9.924 1.00 1.52 H new ATOM 628 N LYS A 40 -1.072 -1.033 10.747 1.00 1.16 N ATOM 629 CA LYS A 40 -0.556 0.135 11.452 1.00 1.35 C ATOM 630 C LYS A 40 -1.647 1.176 11.647 1.00 1.49 C ATOM 631 O LYS A 40 -1.622 1.955 12.602 1.00 1.79 O ATOM 632 CB LYS A 40 0.616 0.757 10.686 1.00 1.38 C ATOM 633 CG LYS A 40 1.950 0.045 10.878 1.00 1.48 C ATOM 634 CD LYS A 40 1.972 -1.342 10.254 1.00 1.43 C ATOM 635 CE LYS A 40 3.342 -1.983 10.411 1.00 1.62 C ATOM 636 NZ LYS A 40 3.389 -3.368 9.867 1.00 2.18 N ATOM 0 H LYS A 40 -1.009 -0.975 9.731 1.00 1.16 H new ATOM 0 HA LYS A 40 -0.206 -0.196 12.430 1.00 1.35 H new ATOM 0 HB2 LYS A 40 0.374 0.766 9.623 1.00 1.38 H new ATOM 0 HB3 LYS A 40 0.726 1.796 10.997 1.00 1.38 H new ATOM 0 HG2 LYS A 40 2.745 0.648 10.440 1.00 1.48 H new ATOM 0 HG3 LYS A 40 2.163 -0.037 11.944 1.00 1.48 H new ATOM 0 HD2 LYS A 40 1.216 -1.970 10.725 1.00 1.43 H new ATOM 0 HD3 LYS A 40 1.716 -1.274 9.197 1.00 1.43 H new ATOM 0 HE2 LYS A 40 4.087 -1.371 9.902 1.00 1.62 H new ATOM 0 HE3 LYS A 40 3.612 -2.001 11.467 1.00 1.62 H new ATOM 0 HZ1 LYS A 40 4.343 -3.760 9.998 1.00 2.18 H new ATOM 0 HZ2 LYS A 40 2.698 -3.962 10.369 1.00 2.18 H new ATOM 0 HZ3 LYS A 40 3.158 -3.351 8.853 1.00 2.18 H new ATOM 650 N ILE A 41 -2.596 1.187 10.734 1.00 1.34 N ATOM 651 CA ILE A 41 -3.693 2.137 10.779 1.00 1.56 C ATOM 652 C ILE A 41 -4.974 1.415 11.183 1.00 1.65 C ATOM 653 O ILE A 41 -5.252 0.325 10.679 1.00 1.52 O ATOM 654 CB ILE A 41 -3.884 2.822 9.404 1.00 1.55 C ATOM 655 CG1 ILE A 41 -2.579 3.491 8.959 1.00 1.64 C ATOM 656 CG2 ILE A 41 -5.018 3.839 9.449 1.00 1.86 C ATOM 657 CD1 ILE A 41 -2.658 4.134 7.590 1.00 2.15 C ATOM 0 H ILE A 41 -2.631 0.543 9.944 1.00 1.34 H new ATOM 0 HA ILE A 41 -3.459 2.907 11.514 1.00 1.56 H new ATOM 0 HB ILE A 41 -4.151 2.055 8.677 1.00 1.55 H new ATOM 0 HG12 ILE A 41 -2.302 4.250 9.691 1.00 1.64 H new ATOM 0 HG13 ILE A 41 -1.783 2.747 8.955 1.00 1.64 H new ATOM 0 HG21 ILE A 41 -5.129 4.304 8.469 1.00 1.86 H new ATOM 0 HG22 ILE A 41 -5.947 3.337 9.719 1.00 1.86 H new ATOM 0 HG23 ILE A 41 -4.791 4.605 10.191 1.00 1.86 H new ATOM 0 HD11 ILE A 41 -1.697 4.586 7.345 1.00 2.15 H new ATOM 0 HD12 ILE A 41 -2.903 3.376 6.846 1.00 2.15 H new ATOM 0 HD13 ILE A 41 -3.431 4.903 7.593 1.00 2.15 H new ATOM 669 N PRO A 42 -5.750 1.984 12.124 1.00 2.01 N ATOM 670 CA PRO A 42 -7.024 1.403 12.559 1.00 2.24 C ATOM 671 C PRO A 42 -8.091 1.473 11.470 1.00 2.33 C ATOM 672 O PRO A 42 -9.062 2.222 11.579 1.00 2.50 O ATOM 673 CB PRO A 42 -7.439 2.259 13.763 1.00 2.60 C ATOM 674 CG PRO A 42 -6.239 3.069 14.118 1.00 2.78 C ATOM 675 CD PRO A 42 -5.444 3.221 12.856 1.00 2.31 C ATOM 0 HA PRO A 42 -6.917 0.345 12.798 1.00 2.24 H new ATOM 0 HB2 PRO A 42 -8.284 2.901 13.514 1.00 2.60 H new ATOM 0 HB3 PRO A 42 -7.750 1.633 14.599 1.00 2.60 H new ATOM 0 HG2 PRO A 42 -6.530 4.042 14.513 1.00 2.78 H new ATOM 0 HG3 PRO A 42 -5.651 2.574 14.891 1.00 2.78 H new ATOM 0 HD2 PRO A 42 -5.742 4.107 12.295 1.00 2.31 H new ATOM 0 HD3 PRO A 42 -4.377 3.317 13.059 1.00 2.31 H new ATOM 683 N ALA A 43 -7.889 0.712 10.411 1.00 2.36 N ATOM 684 CA ALA A 43 -8.851 0.636 9.332 1.00 2.56 C ATOM 685 C ALA A 43 -9.806 -0.525 9.567 1.00 2.78 C ATOM 686 O ALA A 43 -9.464 -1.666 9.199 1.00 2.72 O ATOM 687 CB ALA A 43 -8.140 0.489 7.993 1.00 2.67 C ATOM 688 OXT ALA A 43 -10.890 -0.296 10.146 1.00 3.41 O ATOM 0 H ALA A 43 -7.060 0.134 10.276 1.00 2.36 H new ATOM 0 HA ALA A 43 -9.428 1.560 9.308 1.00 2.56 H new ATOM 0 HB1 ALA A 43 -8.878 0.433 7.193 1.00 2.67 H new ATOM 0 HB2 ALA A 43 -7.492 1.350 7.829 1.00 2.67 H new ATOM 0 HB3 ALA A 43 -7.541 -0.421 7.997 1.00 2.67 H new TER 694 ALA A 43