USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 22 ASN : amide:sc= -0.116 K(o=-0.12,f=-12!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0 (180deg=-0.122) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -169:sc=-0.00196 (180deg=-0.112) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0593 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.025 -10.968 -5.050 1.00 2.27 N ATOM 2 CA MET A 1 -0.108 -9.703 -4.342 1.00 1.97 C ATOM 3 C MET A 1 -1.490 -9.111 -4.587 1.00 1.69 C ATOM 4 O MET A 1 -1.711 -8.429 -5.592 1.00 1.69 O ATOM 5 CB MET A 1 0.973 -8.710 -4.784 1.00 2.43 C ATOM 6 CG MET A 1 2.393 -9.173 -4.502 1.00 3.07 C ATOM 7 SD MET A 1 2.697 -9.458 -2.748 1.00 4.06 S ATOM 8 CE MET A 1 4.395 -10.021 -2.788 1.00 4.62 C ATOM 0 H1 MET A 1 0.922 -11.422 -4.784 1.00 2.27 H new ATOM 0 H2 MET A 1 -0.767 -11.592 -4.797 1.00 2.27 H new ATOM 0 H3 MET A 1 0.016 -10.795 -6.075 1.00 2.27 H new ATOM 0 HA MET A 1 0.018 -9.894 -3.276 1.00 1.97 H new ATOM 0 HB2 MET A 1 0.868 -8.527 -5.853 1.00 2.43 H new ATOM 0 HB3 MET A 1 0.805 -7.758 -4.279 1.00 2.43 H new ATOM 0 HG2 MET A 1 2.587 -10.092 -5.054 1.00 3.07 H new ATOM 0 HG3 MET A 1 3.095 -8.425 -4.871 1.00 3.07 H new ATOM 0 HE1 MET A 1 4.730 -10.239 -1.774 1.00 4.62 H new ATOM 0 HE2 MET A 1 4.465 -10.924 -3.395 1.00 4.62 H new ATOM 0 HE3 MET A 1 5.026 -9.244 -3.219 1.00 4.62 H new ATOM 18 N PRO A 2 -2.442 -9.379 -3.680 1.00 1.64 N ATOM 19 CA PRO A 2 -3.818 -8.898 -3.815 1.00 1.49 C ATOM 20 C PRO A 2 -3.910 -7.383 -3.696 1.00 1.29 C ATOM 21 O PRO A 2 -3.425 -6.794 -2.729 1.00 1.45 O ATOM 22 CB PRO A 2 -4.560 -9.562 -2.646 1.00 1.78 C ATOM 23 CG PRO A 2 -3.647 -10.634 -2.150 1.00 2.07 C ATOM 24 CD PRO A 2 -2.256 -10.162 -2.450 1.00 1.94 C ATOM 0 HA PRO A 2 -4.234 -9.144 -4.792 1.00 1.49 H new ATOM 0 HB2 PRO A 2 -4.780 -8.840 -1.860 1.00 1.78 H new ATOM 0 HB3 PRO A 2 -5.513 -9.978 -2.972 1.00 1.78 H new ATOM 0 HG2 PRO A 2 -3.782 -10.798 -1.081 1.00 2.07 H new ATOM 0 HG3 PRO A 2 -3.853 -11.583 -2.646 1.00 2.07 H new ATOM 0 HD2 PRO A 2 -1.850 -9.555 -1.641 1.00 1.94 H new ATOM 0 HD3 PRO A 2 -1.569 -10.995 -2.599 1.00 1.94 H new ATOM 32 N LEU A 3 -4.555 -6.761 -4.669 1.00 1.09 N ATOM 33 CA LEU A 3 -4.695 -5.313 -4.696 1.00 0.96 C ATOM 34 C LEU A 3 -6.124 -4.921 -5.051 1.00 0.76 C ATOM 35 O LEU A 3 -6.538 -5.036 -6.207 1.00 0.86 O ATOM 36 CB LEU A 3 -3.720 -4.692 -5.702 1.00 1.14 C ATOM 37 CG LEU A 3 -2.234 -4.849 -5.367 1.00 1.32 C ATOM 38 CD1 LEU A 3 -1.376 -4.292 -6.495 1.00 1.86 C ATOM 39 CD2 LEU A 3 -1.906 -4.150 -4.056 1.00 1.63 C ATOM 0 H LEU A 3 -4.993 -7.240 -5.456 1.00 1.09 H new ATOM 0 HA LEU A 3 -4.461 -4.933 -3.702 1.00 0.96 H new ATOM 0 HB2 LEU A 3 -3.903 -5.137 -6.680 1.00 1.14 H new ATOM 0 HB3 LEU A 3 -3.944 -3.629 -5.789 1.00 1.14 H new ATOM 0 HG LEU A 3 -2.015 -5.911 -5.255 1.00 1.32 H new ATOM 0 HD11 LEU A 3 -0.322 -4.410 -6.243 1.00 1.86 H new ATOM 0 HD12 LEU A 3 -1.592 -4.832 -7.417 1.00 1.86 H new ATOM 0 HD13 LEU A 3 -1.599 -3.234 -6.634 1.00 1.86 H new ATOM 0 HD21 LEU A 3 -0.846 -4.272 -3.834 1.00 1.63 H new ATOM 0 HD22 LEU A 3 -2.139 -3.089 -4.141 1.00 1.63 H new ATOM 0 HD23 LEU A 3 -2.498 -4.588 -3.252 1.00 1.63 H new ATOM 51 N PRO A 4 -6.896 -4.473 -4.056 1.00 0.58 N ATOM 52 CA PRO A 4 -8.252 -3.995 -4.265 1.00 0.48 C ATOM 53 C PRO A 4 -8.260 -2.543 -4.738 1.00 0.33 C ATOM 54 O PRO A 4 -7.454 -1.730 -4.280 1.00 0.37 O ATOM 55 CB PRO A 4 -8.908 -4.114 -2.881 1.00 0.54 C ATOM 56 CG PRO A 4 -7.810 -4.426 -1.904 1.00 0.54 C ATOM 57 CD PRO A 4 -6.503 -4.386 -2.650 1.00 0.62 C ATOM 0 HA PRO A 4 -8.776 -4.564 -5.033 1.00 0.48 H new ATOM 0 HB2 PRO A 4 -9.413 -3.186 -2.612 1.00 0.54 H new ATOM 0 HB3 PRO A 4 -9.663 -4.900 -2.878 1.00 0.54 H new ATOM 0 HG2 PRO A 4 -7.807 -3.702 -1.089 1.00 0.54 H new ATOM 0 HG3 PRO A 4 -7.964 -5.408 -1.457 1.00 0.54 H new ATOM 0 HD2 PRO A 4 -5.954 -3.467 -2.445 1.00 0.62 H new ATOM 0 HD3 PRO A 4 -5.855 -5.215 -2.365 1.00 0.62 H new ATOM 65 N PRO A 5 -9.154 -2.210 -5.681 1.00 0.34 N ATOM 66 CA PRO A 5 -9.301 -0.841 -6.181 1.00 0.36 C ATOM 67 C PRO A 5 -9.594 0.135 -5.050 1.00 0.31 C ATOM 68 O PRO A 5 -10.393 -0.157 -4.153 1.00 0.38 O ATOM 69 CB PRO A 5 -10.490 -0.931 -7.141 1.00 0.53 C ATOM 70 CG PRO A 5 -10.551 -2.366 -7.535 1.00 0.72 C ATOM 71 CD PRO A 5 -10.091 -3.139 -6.333 1.00 0.51 C ATOM 0 HA PRO A 5 -8.393 -0.473 -6.659 1.00 0.36 H new ATOM 0 HB2 PRO A 5 -11.414 -0.614 -6.658 1.00 0.53 H new ATOM 0 HB3 PRO A 5 -10.347 -0.288 -8.009 1.00 0.53 H new ATOM 0 HG2 PRO A 5 -11.564 -2.651 -7.819 1.00 0.72 H new ATOM 0 HG3 PRO A 5 -9.911 -2.563 -8.395 1.00 0.72 H new ATOM 0 HD2 PRO A 5 -10.923 -3.399 -5.678 1.00 0.51 H new ATOM 0 HD3 PRO A 5 -9.603 -4.072 -6.615 1.00 0.51 H new ATOM 79 N GLY A 6 -8.968 1.301 -5.109 1.00 0.25 N ATOM 80 CA GLY A 6 -9.063 2.245 -4.020 1.00 0.25 C ATOM 81 C GLY A 6 -7.822 2.240 -3.152 1.00 0.21 C ATOM 82 O GLY A 6 -7.729 3.001 -2.192 1.00 0.35 O ATOM 0 H GLY A 6 -8.395 1.609 -5.895 1.00 0.25 H new ATOM 0 HA2 GLY A 6 -9.220 3.246 -4.421 1.00 0.25 H new ATOM 0 HA3 GLY A 6 -9.933 2.006 -3.409 1.00 0.25 H new ATOM 86 N TRP A 7 -6.875 1.373 -3.483 1.00 0.18 N ATOM 87 CA TRP A 7 -5.568 1.385 -2.844 1.00 0.20 C ATOM 88 C TRP A 7 -4.540 2.037 -3.758 1.00 0.27 C ATOM 89 O TRP A 7 -4.506 1.767 -4.959 1.00 0.48 O ATOM 90 CB TRP A 7 -5.114 -0.030 -2.483 1.00 0.23 C ATOM 91 CG TRP A 7 -5.682 -0.529 -1.192 1.00 0.21 C ATOM 92 CD1 TRP A 7 -6.729 -1.388 -1.027 1.00 0.23 C ATOM 93 CD2 TRP A 7 -5.227 -0.195 0.126 1.00 0.26 C ATOM 94 NE1 TRP A 7 -6.947 -1.619 0.309 1.00 0.28 N ATOM 95 CE2 TRP A 7 -6.041 -0.892 1.039 1.00 0.30 C ATOM 96 CE3 TRP A 7 -4.210 0.627 0.623 1.00 0.33 C ATOM 97 CZ2 TRP A 7 -5.866 -0.794 2.418 1.00 0.39 C ATOM 98 CZ3 TRP A 7 -4.039 0.723 1.990 1.00 0.41 C ATOM 99 CH2 TRP A 7 -4.865 0.018 2.874 1.00 0.43 C ATOM 0 H TRP A 7 -6.989 0.650 -4.193 1.00 0.18 H new ATOM 0 HA TRP A 7 -5.653 1.963 -1.924 1.00 0.20 H new ATOM 0 HB2 TRP A 7 -5.402 -0.711 -3.284 1.00 0.23 H new ATOM 0 HB3 TRP A 7 -4.026 -0.050 -2.423 1.00 0.23 H new ATOM 0 HD1 TRP A 7 -7.304 -1.824 -1.831 1.00 0.23 H new ATOM 0 HE1 TRP A 7 -7.665 -2.231 0.696 1.00 0.28 H new ATOM 0 HE3 TRP A 7 -3.570 1.177 -0.051 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 -6.499 -1.340 3.102 1.00 0.39 H new ATOM 0 HZ3 TRP A 7 -3.255 1.353 2.384 1.00 0.41 H new ATOM 0 HH2 TRP A 7 -4.708 0.118 3.938 1.00 0.43 H new ATOM 110 N GLU A 8 -3.722 2.903 -3.192 1.00 0.31 N ATOM 111 CA GLU A 8 -2.691 3.593 -3.947 1.00 0.38 C ATOM 112 C GLU A 8 -1.306 3.193 -3.450 1.00 0.26 C ATOM 113 O GLU A 8 -1.056 3.157 -2.243 1.00 0.33 O ATOM 114 CB GLU A 8 -2.876 5.105 -3.811 1.00 0.60 C ATOM 115 CG GLU A 8 -1.817 5.922 -4.532 1.00 1.16 C ATOM 116 CD GLU A 8 -1.963 5.898 -6.041 1.00 1.30 C ATOM 117 OE1 GLU A 8 -2.073 4.801 -6.619 1.00 1.71 O ATOM 118 OE2 GLU A 8 -1.944 6.983 -6.656 1.00 1.84 O ATOM 0 H GLU A 8 -3.752 3.148 -2.202 1.00 0.31 H new ATOM 0 HA GLU A 8 -2.778 3.311 -4.996 1.00 0.38 H new ATOM 0 HB2 GLU A 8 -3.858 5.377 -4.199 1.00 0.60 H new ATOM 0 HB3 GLU A 8 -2.867 5.369 -2.753 1.00 0.60 H new ATOM 0 HG2 GLU A 8 -1.867 6.954 -4.186 1.00 1.16 H new ATOM 0 HG3 GLU A 8 -0.831 5.543 -4.264 1.00 1.16 H new ATOM 125 N ARG A 9 -0.416 2.882 -4.378 1.00 0.33 N ATOM 126 CA ARG A 9 0.954 2.528 -4.043 1.00 0.33 C ATOM 127 C ARG A 9 1.901 3.631 -4.507 1.00 0.34 C ATOM 128 O ARG A 9 2.148 3.782 -5.705 1.00 0.43 O ATOM 129 CB ARG A 9 1.337 1.205 -4.708 1.00 0.52 C ATOM 130 CG ARG A 9 0.403 0.062 -4.382 1.00 1.10 C ATOM 131 CD ARG A 9 0.693 -1.157 -5.236 1.00 1.64 C ATOM 132 NE ARG A 9 0.528 -0.870 -6.661 1.00 1.91 N ATOM 133 CZ ARG A 9 1.106 -1.570 -7.633 1.00 2.50 C ATOM 134 NH1 ARG A 9 1.877 -2.613 -7.345 1.00 2.96 N ATOM 135 NH2 ARG A 9 0.905 -1.227 -8.898 1.00 3.20 N ATOM 0 H ARG A 9 -0.620 2.868 -5.377 1.00 0.33 H new ATOM 0 HA ARG A 9 1.033 2.415 -2.962 1.00 0.33 H new ATOM 0 HB2 ARG A 9 1.359 1.346 -5.789 1.00 0.52 H new ATOM 0 HB3 ARG A 9 2.347 0.935 -4.401 1.00 0.52 H new ATOM 0 HG2 ARG A 9 0.501 -0.200 -3.328 1.00 1.10 H new ATOM 0 HG3 ARG A 9 -0.628 0.379 -4.537 1.00 1.10 H new ATOM 0 HD2 ARG A 9 1.711 -1.499 -5.049 1.00 1.64 H new ATOM 0 HD3 ARG A 9 0.026 -1.970 -4.949 1.00 1.64 H new ATOM 0 HE ARG A 9 -0.067 -0.085 -6.925 1.00 1.91 H new ATOM 0 HH11 ARG A 9 2.029 -2.882 -6.373 1.00 2.96 H new ATOM 0 HH12 ARG A 9 2.317 -3.145 -8.096 1.00 2.96 H new ATOM 0 HH21 ARG A 9 0.310 -0.430 -9.122 1.00 3.20 H new ATOM 0 HH22 ARG A 9 1.346 -1.760 -9.647 1.00 3.20 H new ATOM 149 N ARG A 10 2.422 4.403 -3.564 1.00 0.38 N ATOM 150 CA ARG A 10 3.325 5.503 -3.893 1.00 0.51 C ATOM 151 C ARG A 10 4.612 5.387 -3.090 1.00 0.49 C ATOM 152 O ARG A 10 4.650 4.709 -2.070 1.00 0.54 O ATOM 153 CB ARG A 10 2.656 6.852 -3.623 1.00 0.67 C ATOM 154 CG ARG A 10 1.464 7.123 -4.523 1.00 0.84 C ATOM 155 CD ARG A 10 0.820 8.467 -4.222 1.00 1.04 C ATOM 156 NE ARG A 10 -0.381 8.675 -5.027 1.00 1.37 N ATOM 157 CZ ARG A 10 -1.282 9.629 -4.812 1.00 1.66 C ATOM 158 NH1 ARG A 10 -1.121 10.511 -3.835 1.00 1.61 N ATOM 159 NH2 ARG A 10 -2.354 9.694 -5.588 1.00 2.27 N ATOM 0 H ARG A 10 2.237 4.291 -2.567 1.00 0.38 H new ATOM 0 HA ARG A 10 3.564 5.443 -4.955 1.00 0.51 H new ATOM 0 HB2 ARG A 10 2.332 6.887 -2.583 1.00 0.67 H new ATOM 0 HB3 ARG A 10 3.390 7.647 -3.755 1.00 0.67 H new ATOM 0 HG2 ARG A 10 1.783 7.099 -5.565 1.00 0.84 H new ATOM 0 HG3 ARG A 10 0.726 6.331 -4.397 1.00 0.84 H new ATOM 0 HD2 ARG A 10 0.564 8.521 -3.164 1.00 1.04 H new ATOM 0 HD3 ARG A 10 1.534 9.267 -4.418 1.00 1.04 H new ATOM 0 HE ARG A 10 -0.540 8.042 -5.811 1.00 1.37 H new ATOM 0 HH11 ARG A 10 -0.297 10.464 -3.236 1.00 1.61 H new ATOM 0 HH12 ARG A 10 -1.821 11.237 -3.683 1.00 1.61 H new ATOM 0 HH21 ARG A 10 -2.481 9.017 -6.340 1.00 2.27 H new ATOM 0 HH22 ARG A 10 -3.052 10.421 -5.433 1.00 2.27 H new ATOM 173 N THR A 11 5.659 6.054 -3.545 1.00 0.58 N ATOM 174 CA THR A 11 6.956 5.963 -2.898 1.00 0.65 C ATOM 175 C THR A 11 7.361 7.300 -2.289 1.00 0.76 C ATOM 176 O THR A 11 7.255 8.346 -2.931 1.00 0.87 O ATOM 177 CB THR A 11 8.029 5.496 -3.899 1.00 0.74 C ATOM 178 OG1 THR A 11 7.860 6.179 -5.150 1.00 1.33 O ATOM 179 CG2 THR A 11 7.948 3.993 -4.123 1.00 1.06 C ATOM 0 H THR A 11 5.636 6.665 -4.361 1.00 0.58 H new ATOM 0 HA THR A 11 6.876 5.229 -2.096 1.00 0.65 H new ATOM 0 HB THR A 11 9.008 5.731 -3.483 1.00 0.74 H new ATOM 0 HG1 THR A 11 8.546 5.879 -5.782 1.00 1.33 H new ATOM 0 HG21 THR A 11 8.716 3.689 -4.834 1.00 1.06 H new ATOM 0 HG22 THR A 11 8.104 3.475 -3.177 1.00 1.06 H new ATOM 0 HG23 THR A 11 6.965 3.737 -4.519 1.00 1.06 H new ATOM 187 N ASP A 12 7.811 7.263 -1.042 1.00 0.87 N ATOM 188 CA ASP A 12 8.257 8.467 -0.354 1.00 1.12 C ATOM 189 C ASP A 12 9.707 8.757 -0.736 1.00 1.15 C ATOM 190 O ASP A 12 10.342 7.928 -1.392 1.00 1.51 O ATOM 191 CB ASP A 12 8.117 8.290 1.165 1.00 1.38 C ATOM 192 CG ASP A 12 8.289 9.583 1.944 1.00 1.60 C ATOM 193 OD1 ASP A 12 7.283 10.288 2.170 1.00 2.22 O ATOM 194 OD2 ASP A 12 9.436 9.903 2.328 1.00 1.94 O ATOM 0 H ASP A 12 7.877 6.411 -0.485 1.00 0.87 H new ATOM 0 HA ASP A 12 7.637 9.312 -0.654 1.00 1.12 H new ATOM 0 HB2 ASP A 12 7.135 7.870 1.385 1.00 1.38 H new ATOM 0 HB3 ASP A 12 8.857 7.567 1.508 1.00 1.38 H new ATOM 199 N VAL A 13 10.236 9.897 -0.325 1.00 1.33 N ATOM 200 CA VAL A 13 11.597 10.292 -0.691 1.00 1.57 C ATOM 201 C VAL A 13 12.619 9.264 -0.193 1.00 1.66 C ATOM 202 O VAL A 13 13.676 9.076 -0.799 1.00 1.86 O ATOM 203 CB VAL A 13 11.942 11.689 -0.129 1.00 2.25 C ATOM 204 CG1 VAL A 13 13.295 12.158 -0.639 1.00 2.62 C ATOM 205 CG2 VAL A 13 10.851 12.691 -0.480 1.00 2.93 C ATOM 0 H VAL A 13 9.747 10.571 0.264 1.00 1.33 H new ATOM 0 HA VAL A 13 11.643 10.334 -1.779 1.00 1.57 H new ATOM 0 HB VAL A 13 12.000 11.616 0.957 1.00 2.25 H new ATOM 0 HG11 VAL A 13 13.516 13.144 -0.230 1.00 2.62 H new ATOM 0 HG12 VAL A 13 14.066 11.454 -0.326 1.00 2.62 H new ATOM 0 HG13 VAL A 13 13.274 12.213 -1.727 1.00 2.62 H new ATOM 0 HG21 VAL A 13 11.112 13.669 -0.076 1.00 2.93 H new ATOM 0 HG22 VAL A 13 10.755 12.760 -1.564 1.00 2.93 H new ATOM 0 HG23 VAL A 13 9.904 12.362 -0.052 1.00 2.93 H new ATOM 215 N GLU A 14 12.275 8.570 0.887 1.00 2.14 N ATOM 216 CA GLU A 14 13.149 7.551 1.471 1.00 2.74 C ATOM 217 C GLU A 14 13.335 6.355 0.536 1.00 2.15 C ATOM 218 O GLU A 14 14.167 5.485 0.792 1.00 2.37 O ATOM 219 CB GLU A 14 12.572 7.047 2.794 1.00 3.62 C ATOM 220 CG GLU A 14 12.424 8.121 3.854 1.00 4.50 C ATOM 221 CD GLU A 14 11.914 7.568 5.170 1.00 5.58 C ATOM 222 OE1 GLU A 14 12.743 7.173 6.016 1.00 5.89 O ATOM 223 OE2 GLU A 14 10.684 7.539 5.369 1.00 6.33 O ATOM 0 H GLU A 14 11.391 8.694 1.381 1.00 2.14 H new ATOM 0 HA GLU A 14 14.118 8.023 1.636 1.00 2.74 H new ATOM 0 HB2 GLU A 14 11.596 6.601 2.606 1.00 3.62 H new ATOM 0 HB3 GLU A 14 13.215 6.256 3.181 1.00 3.62 H new ATOM 0 HG2 GLU A 14 13.388 8.604 4.015 1.00 4.50 H new ATOM 0 HG3 GLU A 14 11.739 8.889 3.496 1.00 4.50 H new ATOM 230 N GLY A 16 12.550 6.304 -0.532 1.00 1.65 N ATOM 231 CA GLY A 16 12.581 5.159 -1.419 1.00 1.40 C ATOM 232 C GLY A 16 11.695 4.049 -0.901 1.00 1.12 C ATOM 233 O GLY A 16 11.816 2.895 -1.309 1.00 1.29 O ATOM 0 H GLY A 16 11.892 7.036 -0.800 1.00 1.65 H new ATOM 0 HA2 GLY A 16 12.253 5.457 -2.415 1.00 1.40 H new ATOM 0 HA3 GLY A 16 13.605 4.797 -1.516 1.00 1.40 H new ATOM 237 N LYS A 17 10.807 4.407 0.017 1.00 0.90 N ATOM 238 CA LYS A 17 9.893 3.453 0.624 1.00 0.80 C ATOM 239 C LYS A 17 8.506 3.573 0.001 1.00 0.65 C ATOM 240 O LYS A 17 7.977 4.677 -0.140 1.00 0.71 O ATOM 241 CB LYS A 17 9.799 3.695 2.131 1.00 0.97 C ATOM 242 CG LYS A 17 11.100 3.468 2.882 1.00 1.17 C ATOM 243 CD LYS A 17 10.963 3.869 4.343 1.00 1.75 C ATOM 244 CE LYS A 17 12.229 3.575 5.131 1.00 2.16 C ATOM 245 NZ LYS A 17 12.475 2.117 5.260 1.00 2.84 N ATOM 0 H LYS A 17 10.701 5.362 0.359 1.00 0.90 H new ATOM 0 HA LYS A 17 10.278 2.449 0.445 1.00 0.80 H new ATOM 0 HB2 LYS A 17 9.468 4.719 2.303 1.00 0.97 H new ATOM 0 HB3 LYS A 17 9.034 3.039 2.546 1.00 0.97 H new ATOM 0 HG2 LYS A 17 11.385 2.418 2.815 1.00 1.17 H new ATOM 0 HG3 LYS A 17 11.899 4.045 2.416 1.00 1.17 H new ATOM 0 HD2 LYS A 17 10.733 4.933 4.408 1.00 1.75 H new ATOM 0 HD3 LYS A 17 10.125 3.334 4.789 1.00 1.75 H new ATOM 0 HE2 LYS A 17 13.080 4.045 4.638 1.00 2.16 H new ATOM 0 HE3 LYS A 17 12.150 4.019 6.123 1.00 2.16 H new ATOM 0 HZ1 LYS A 17 13.233 1.953 5.953 1.00 2.84 H new ATOM 0 HZ2 LYS A 17 11.605 1.645 5.580 1.00 2.84 H new ATOM 0 HZ3 LYS A 17 12.759 1.730 4.338 1.00 2.84 H new ATOM 259 N VAL A 18 7.929 2.445 -0.378 1.00 0.61 N ATOM 260 CA VAL A 18 6.593 2.433 -0.951 1.00 0.49 C ATOM 261 C VAL A 18 5.530 2.340 0.145 1.00 0.38 C ATOM 262 O VAL A 18 5.394 1.320 0.824 1.00 0.45 O ATOM 263 CB VAL A 18 6.428 1.284 -1.979 1.00 0.65 C ATOM 264 CG1 VAL A 18 6.805 -0.061 -1.378 1.00 1.13 C ATOM 265 CG2 VAL A 18 5.012 1.249 -2.534 1.00 1.37 C ATOM 0 H VAL A 18 8.364 1.526 -0.299 1.00 0.61 H new ATOM 0 HA VAL A 18 6.453 3.375 -1.482 1.00 0.49 H new ATOM 0 HB VAL A 18 7.113 1.482 -2.803 1.00 0.65 H new ATOM 0 HG11 VAL A 18 6.677 -0.843 -2.127 1.00 1.13 H new ATOM 0 HG12 VAL A 18 7.845 -0.036 -1.054 1.00 1.13 H new ATOM 0 HG13 VAL A 18 6.163 -0.270 -0.522 1.00 1.13 H new ATOM 0 HG21 VAL A 18 4.923 0.434 -3.253 1.00 1.37 H new ATOM 0 HG22 VAL A 18 4.305 1.093 -1.719 1.00 1.37 H new ATOM 0 HG23 VAL A 18 4.792 2.195 -3.029 1.00 1.37 H new ATOM 275 N TYR A 19 4.801 3.428 0.332 1.00 0.29 N ATOM 276 CA TYR A 19 3.729 3.471 1.308 1.00 0.28 C ATOM 277 C TYR A 19 2.398 3.235 0.614 1.00 0.25 C ATOM 278 O TYR A 19 2.238 3.546 -0.570 1.00 0.36 O ATOM 279 CB TYR A 19 3.713 4.809 2.062 1.00 0.36 C ATOM 280 CG TYR A 19 3.556 6.026 1.177 1.00 0.42 C ATOM 281 CD1 TYR A 19 4.655 6.605 0.549 1.00 0.53 C ATOM 282 CD2 TYR A 19 2.309 6.599 0.973 1.00 0.47 C ATOM 283 CE1 TYR A 19 4.513 7.717 -0.255 1.00 0.66 C ATOM 284 CE2 TYR A 19 2.159 7.708 0.169 1.00 0.58 C ATOM 285 CZ TYR A 19 3.279 8.258 -0.455 1.00 0.67 C ATOM 286 OH TYR A 19 3.102 9.382 -1.231 1.00 0.81 O ATOM 0 H TYR A 19 4.935 4.298 -0.184 1.00 0.29 H new ATOM 0 HA TYR A 19 3.898 2.683 2.042 1.00 0.28 H new ATOM 0 HB2 TYR A 19 2.898 4.794 2.786 1.00 0.36 H new ATOM 0 HB3 TYR A 19 4.640 4.904 2.628 1.00 0.36 H new ATOM 0 HD1 TYR A 19 5.636 6.176 0.694 1.00 0.53 H new ATOM 0 HD2 TYR A 19 1.442 6.169 1.452 1.00 0.47 H new ATOM 0 HE1 TYR A 19 5.379 8.158 -0.725 1.00 0.66 H new ATOM 0 HE2 TYR A 19 1.183 8.147 0.023 1.00 0.58 H new ATOM 0 HH TYR A 19 2.151 9.616 -1.256 1.00 0.81 H new ATOM 296 N TYR A 20 1.448 2.688 1.345 1.00 0.17 N ATOM 297 CA TYR A 20 0.174 2.326 0.765 1.00 0.17 C ATOM 298 C TYR A 20 -0.931 3.203 1.323 1.00 0.18 C ATOM 299 O TYR A 20 -1.171 3.239 2.530 1.00 0.19 O ATOM 300 CB TYR A 20 -0.098 0.844 1.013 1.00 0.19 C ATOM 301 CG TYR A 20 1.005 -0.027 0.454 1.00 0.24 C ATOM 302 CD1 TYR A 20 1.011 -0.403 -0.885 1.00 0.33 C ATOM 303 CD2 TYR A 20 2.022 -0.502 1.272 1.00 0.37 C ATOM 304 CE1 TYR A 20 1.999 -1.228 -1.391 1.00 0.39 C ATOM 305 CE2 TYR A 20 3.017 -1.322 0.773 1.00 0.43 C ATOM 306 CZ TYR A 20 3.069 -1.578 -0.588 1.00 0.37 C ATOM 307 OH TYR A 20 3.989 -2.501 -1.057 1.00 0.47 O ATOM 0 H TYR A 20 1.535 2.485 2.341 1.00 0.17 H new ATOM 0 HA TYR A 20 0.203 2.490 -0.312 1.00 0.17 H new ATOM 0 HB2 TYR A 20 -0.195 0.666 2.084 1.00 0.19 H new ATOM 0 HB3 TYR A 20 -1.048 0.567 0.556 1.00 0.19 H new ATOM 0 HD1 TYR A 20 0.231 -0.045 -1.541 1.00 0.33 H new ATOM 0 HD2 TYR A 20 2.036 -0.226 2.316 1.00 0.37 H new ATOM 0 HE1 TYR A 20 1.935 -1.596 -2.404 1.00 0.39 H new ATOM 0 HE2 TYR A 20 3.747 -1.759 1.438 1.00 0.43 H new ATOM 0 HH TYR A 20 4.683 -2.644 -0.380 1.00 0.47 H new ATOM 317 N PHE A 21 -1.576 3.936 0.433 1.00 0.20 N ATOM 318 CA PHE A 21 -2.596 4.886 0.825 1.00 0.22 C ATOM 319 C PHE A 21 -3.972 4.404 0.386 1.00 0.20 C ATOM 320 O PHE A 21 -4.209 4.156 -0.793 1.00 0.19 O ATOM 321 CB PHE A 21 -2.296 6.264 0.219 1.00 0.25 C ATOM 322 CG PHE A 21 -3.249 7.342 0.654 1.00 0.30 C ATOM 323 CD1 PHE A 21 -3.072 7.996 1.863 1.00 0.62 C ATOM 324 CD2 PHE A 21 -4.320 7.699 -0.148 1.00 0.46 C ATOM 325 CE1 PHE A 21 -3.944 8.989 2.263 1.00 0.71 C ATOM 326 CE2 PHE A 21 -5.196 8.691 0.248 1.00 0.54 C ATOM 327 CZ PHE A 21 -5.011 9.332 1.463 1.00 0.54 C ATOM 0 H PHE A 21 -1.408 3.889 -0.572 1.00 0.20 H new ATOM 0 HA PHE A 21 -2.592 4.971 1.912 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -1.282 6.557 0.492 1.00 0.25 H new ATOM 0 HB3 PHE A 21 -2.323 6.186 -0.868 1.00 0.25 H new ATOM 0 HD1 PHE A 21 -2.242 7.726 2.500 1.00 0.62 H new ATOM 0 HD2 PHE A 21 -4.472 7.197 -1.092 1.00 0.46 H new ATOM 0 HE1 PHE A 21 -3.789 9.497 3.204 1.00 0.71 H new ATOM 0 HE2 PHE A 21 -6.024 8.967 -0.388 1.00 0.54 H new ATOM 0 HZ PHE A 21 -5.702 10.099 1.781 1.00 0.54 H new ATOM 337 N ASN A 22 -4.862 4.257 1.346 1.00 0.27 N ATOM 338 CA ASN A 22 -6.239 3.891 1.066 1.00 0.31 C ATOM 339 C ASN A 22 -6.990 5.131 0.595 1.00 0.28 C ATOM 340 O ASN A 22 -7.278 6.021 1.385 1.00 0.34 O ATOM 341 CB ASN A 22 -6.890 3.314 2.330 1.00 0.43 C ATOM 342 CG ASN A 22 -8.279 2.745 2.096 1.00 0.50 C ATOM 343 OD1 ASN A 22 -8.986 3.141 1.171 1.00 0.75 O ATOM 344 ND2 ASN A 22 -8.692 1.834 2.963 1.00 0.79 N ATOM 0 H ASN A 22 -4.655 4.386 2.336 1.00 0.27 H new ATOM 0 HA ASN A 22 -6.274 3.131 0.286 1.00 0.31 H new ATOM 0 HB2 ASN A 22 -6.249 2.530 2.733 1.00 0.43 H new ATOM 0 HB3 ASN A 22 -6.950 4.096 3.087 1.00 0.43 H new ATOM 0 HD21 ASN A 22 -9.627 1.435 2.877 1.00 0.79 H new ATOM 0 HD22 ASN A 22 -8.076 1.531 3.717 1.00 0.79 H new ATOM 351 N VAL A 23 -7.293 5.185 -0.692 1.00 0.27 N ATOM 352 CA VAL A 23 -7.948 6.348 -1.280 1.00 0.30 C ATOM 353 C VAL A 23 -9.419 6.408 -0.868 1.00 0.34 C ATOM 354 O VAL A 23 -10.057 7.458 -0.934 1.00 0.45 O ATOM 355 CB VAL A 23 -7.845 6.322 -2.825 1.00 0.36 C ATOM 356 CG1 VAL A 23 -8.381 7.607 -3.439 1.00 0.46 C ATOM 357 CG2 VAL A 23 -6.408 6.083 -3.262 1.00 0.35 C ATOM 0 H VAL A 23 -7.096 4.435 -1.354 1.00 0.27 H new ATOM 0 HA VAL A 23 -7.436 7.236 -0.908 1.00 0.30 H new ATOM 0 HB VAL A 23 -8.461 5.498 -3.184 1.00 0.36 H new ATOM 0 HG11 VAL A 23 -8.294 7.556 -4.524 1.00 0.46 H new ATOM 0 HG12 VAL A 23 -9.428 7.732 -3.165 1.00 0.46 H new ATOM 0 HG13 VAL A 23 -7.805 8.455 -3.069 1.00 0.46 H new ATOM 0 HG21 VAL A 23 -6.356 6.068 -4.351 1.00 0.35 H new ATOM 0 HG22 VAL A 23 -5.774 6.883 -2.880 1.00 0.35 H new ATOM 0 HG23 VAL A 23 -6.063 5.127 -2.869 1.00 0.35 H new ATOM 367 N ARG A 24 -9.944 5.277 -0.423 1.00 0.33 N ATOM 368 CA ARG A 24 -11.342 5.187 -0.025 1.00 0.42 C ATOM 369 C ARG A 24 -11.539 5.734 1.384 1.00 0.34 C ATOM 370 O ARG A 24 -12.335 6.651 1.604 1.00 0.44 O ATOM 371 CB ARG A 24 -11.815 3.733 -0.088 1.00 0.54 C ATOM 372 CG ARG A 24 -11.632 3.091 -1.452 1.00 0.70 C ATOM 373 CD ARG A 24 -12.113 1.648 -1.463 1.00 0.90 C ATOM 374 NE ARG A 24 -13.527 1.543 -1.105 1.00 1.79 N ATOM 375 CZ ARG A 24 -14.265 0.451 -1.277 1.00 2.25 C ATOM 376 NH1 ARG A 24 -13.720 -0.648 -1.786 1.00 1.96 N ATOM 377 NH2 ARG A 24 -15.548 0.462 -0.939 1.00 3.29 N ATOM 0 H ARG A 24 -9.422 4.406 -0.328 1.00 0.33 H new ATOM 0 HA ARG A 24 -11.933 5.787 -0.716 1.00 0.42 H new ATOM 0 HB2 ARG A 24 -11.270 3.150 0.654 1.00 0.54 H new ATOM 0 HB3 ARG A 24 -12.869 3.691 0.185 1.00 0.54 H new ATOM 0 HG2 ARG A 24 -12.180 3.663 -2.200 1.00 0.70 H new ATOM 0 HG3 ARG A 24 -10.579 3.126 -1.733 1.00 0.70 H new ATOM 0 HD2 ARG A 24 -11.956 1.220 -2.453 1.00 0.90 H new ATOM 0 HD3 ARG A 24 -11.517 1.061 -0.764 1.00 0.90 H new ATOM 0 HE ARG A 24 -13.977 2.362 -0.696 1.00 1.79 H new ATOM 0 HH11 ARG A 24 -12.734 -0.655 -2.046 1.00 1.96 H new ATOM 0 HH12 ARG A 24 -14.288 -1.485 -1.917 1.00 1.96 H new ATOM 0 HH21 ARG A 24 -15.965 1.307 -0.548 1.00 3.29 H new ATOM 0 HH22 ARG A 24 -16.117 -0.374 -1.070 1.00 3.29 H new ATOM 391 N THR A 25 -10.801 5.176 2.331 1.00 0.30 N ATOM 392 CA THR A 25 -10.957 5.532 3.736 1.00 0.32 C ATOM 393 C THR A 25 -9.975 6.634 4.153 1.00 0.28 C ATOM 394 O THR A 25 -10.058 7.166 5.261 1.00 0.33 O ATOM 395 CB THR A 25 -10.739 4.293 4.627 1.00 0.44 C ATOM 396 OG1 THR A 25 -11.179 3.117 3.929 1.00 1.33 O ATOM 397 CG2 THR A 25 -11.511 4.423 5.932 1.00 1.14 C ATOM 0 H THR A 25 -10.085 4.472 2.153 1.00 0.30 H new ATOM 0 HA THR A 25 -11.972 5.908 3.866 1.00 0.32 H new ATOM 0 HB THR A 25 -9.676 4.215 4.857 1.00 0.44 H new ATOM 0 HG1 THR A 25 -11.039 2.329 4.495 1.00 1.33 H new ATOM 0 HG21 THR A 25 -11.342 3.537 6.544 1.00 1.14 H new ATOM 0 HG22 THR A 25 -11.169 5.307 6.470 1.00 1.14 H new ATOM 0 HG23 THR A 25 -12.575 4.518 5.717 1.00 1.14 H new ATOM 405 N LEU A 26 -9.060 6.970 3.244 1.00 0.26 N ATOM 406 CA LEU A 26 -8.009 7.966 3.497 1.00 0.33 C ATOM 407 C LEU A 26 -7.061 7.500 4.596 1.00 0.36 C ATOM 408 O LEU A 26 -6.572 8.297 5.398 1.00 0.59 O ATOM 409 CB LEU A 26 -8.596 9.343 3.829 1.00 0.45 C ATOM 410 CG LEU A 26 -8.880 10.244 2.622 1.00 1.05 C ATOM 411 CD1 LEU A 26 -9.903 9.612 1.693 1.00 1.64 C ATOM 412 CD2 LEU A 26 -9.347 11.612 3.087 1.00 1.84 C ATOM 0 H LEU A 26 -9.023 6.562 2.310 1.00 0.26 H new ATOM 0 HA LEU A 26 -7.436 8.069 2.575 1.00 0.33 H new ATOM 0 HB2 LEU A 26 -9.525 9.200 4.381 1.00 0.45 H new ATOM 0 HB3 LEU A 26 -7.907 9.862 4.495 1.00 0.45 H new ATOM 0 HG LEU A 26 -7.954 10.364 2.060 1.00 1.05 H new ATOM 0 HD11 LEU A 26 -10.084 10.274 0.846 1.00 1.64 H new ATOM 0 HD12 LEU A 26 -9.524 8.656 1.331 1.00 1.64 H new ATOM 0 HD13 LEU A 26 -10.836 9.452 2.234 1.00 1.64 H new ATOM 0 HD21 LEU A 26 -9.545 12.243 2.220 1.00 1.84 H new ATOM 0 HD22 LEU A 26 -10.259 11.505 3.674 1.00 1.84 H new ATOM 0 HD23 LEU A 26 -8.572 12.072 3.701 1.00 1.84 H new ATOM 424 N THR A 27 -6.801 6.204 4.615 1.00 0.30 N ATOM 425 CA THR A 27 -5.892 5.615 5.581 1.00 0.37 C ATOM 426 C THR A 27 -4.519 5.405 4.953 1.00 0.28 C ATOM 427 O THR A 27 -4.404 4.767 3.910 1.00 0.28 O ATOM 428 CB THR A 27 -6.428 4.261 6.083 1.00 0.51 C ATOM 429 OG1 THR A 27 -7.800 4.394 6.479 1.00 0.65 O ATOM 430 CG2 THR A 27 -5.602 3.754 7.259 1.00 0.65 C ATOM 0 H THR A 27 -7.212 5.534 3.965 1.00 0.30 H new ATOM 0 HA THR A 27 -5.809 6.301 6.424 1.00 0.37 H new ATOM 0 HB THR A 27 -6.353 3.540 5.269 1.00 0.51 H new ATOM 0 HG1 THR A 27 -8.135 3.529 6.795 1.00 0.65 H new ATOM 0 HG21 THR A 27 -5.999 2.797 7.597 1.00 0.65 H new ATOM 0 HG22 THR A 27 -4.565 3.627 6.948 1.00 0.65 H new ATOM 0 HG23 THR A 27 -5.650 4.475 8.075 1.00 0.65 H new ATOM 438 N THR A 28 -3.485 5.945 5.571 1.00 0.28 N ATOM 439 CA THR A 28 -2.136 5.744 5.081 1.00 0.28 C ATOM 440 C THR A 28 -1.374 4.811 6.022 1.00 0.30 C ATOM 441 O THR A 28 -1.317 5.036 7.234 1.00 0.44 O ATOM 442 CB THR A 28 -1.383 7.081 4.883 1.00 0.40 C ATOM 443 OG1 THR A 28 -0.047 6.841 4.420 1.00 1.35 O ATOM 444 CG2 THR A 28 -1.345 7.893 6.169 1.00 1.13 C ATOM 0 H THR A 28 -3.553 6.523 6.409 1.00 0.28 H new ATOM 0 HA THR A 28 -2.201 5.277 4.098 1.00 0.28 H new ATOM 0 HB THR A 28 -1.925 7.656 4.132 1.00 0.40 H new ATOM 0 HG1 THR A 28 0.416 7.696 4.298 1.00 1.35 H new ATOM 0 HG21 THR A 28 -0.809 8.826 5.995 1.00 1.13 H new ATOM 0 HG22 THR A 28 -2.363 8.114 6.490 1.00 1.13 H new ATOM 0 HG23 THR A 28 -0.836 7.322 6.945 1.00 1.13 H new ATOM 452 N THR A 29 -0.828 3.738 5.464 1.00 0.22 N ATOM 453 CA THR A 29 -0.158 2.726 6.262 1.00 0.26 C ATOM 454 C THR A 29 1.014 2.114 5.499 1.00 0.20 C ATOM 455 O THR A 29 1.169 2.329 4.293 1.00 0.21 O ATOM 456 CB THR A 29 -1.151 1.610 6.674 1.00 0.37 C ATOM 457 OG1 THR A 29 -0.499 0.634 7.498 1.00 0.46 O ATOM 458 CG2 THR A 29 -1.750 0.925 5.451 1.00 0.36 C ATOM 0 H THR A 29 -0.837 3.548 4.462 1.00 0.22 H new ATOM 0 HA THR A 29 0.225 3.212 7.159 1.00 0.26 H new ATOM 0 HB THR A 29 -1.956 2.079 7.240 1.00 0.37 H new ATOM 0 HG1 THR A 29 -1.141 -0.062 7.750 1.00 0.46 H new ATOM 0 HG21 THR A 29 -2.442 0.147 5.772 1.00 0.36 H new ATOM 0 HG22 THR A 29 -2.284 1.659 4.848 1.00 0.36 H new ATOM 0 HG23 THR A 29 -0.953 0.478 4.857 1.00 0.36 H new ATOM 466 N TRP A 30 1.839 1.365 6.216 1.00 0.25 N ATOM 467 CA TRP A 30 2.965 0.669 5.621 1.00 0.25 C ATOM 468 C TRP A 30 2.643 -0.807 5.466 1.00 0.34 C ATOM 469 O TRP A 30 3.512 -1.614 5.135 1.00 0.59 O ATOM 470 CB TRP A 30 4.216 0.846 6.479 1.00 0.29 C ATOM 471 CG TRP A 30 4.758 2.238 6.451 1.00 0.32 C ATOM 472 CD1 TRP A 30 4.638 3.192 7.417 1.00 0.50 C ATOM 473 CD2 TRP A 30 5.505 2.831 5.389 1.00 0.34 C ATOM 474 NE1 TRP A 30 5.269 4.345 7.020 1.00 0.58 N ATOM 475 CE2 TRP A 30 5.807 4.149 5.776 1.00 0.48 C ATOM 476 CE3 TRP A 30 5.941 2.371 4.150 1.00 0.41 C ATOM 477 CZ2 TRP A 30 6.535 5.011 4.962 1.00 0.59 C ATOM 478 CZ3 TRP A 30 6.662 3.225 3.344 1.00 0.54 C ATOM 479 CH2 TRP A 30 6.950 4.533 3.749 1.00 0.60 C ATOM 0 H TRP A 30 1.746 1.224 7.222 1.00 0.25 H new ATOM 0 HA TRP A 30 3.156 1.095 4.636 1.00 0.25 H new ATOM 0 HB2 TRP A 30 3.984 0.574 7.509 1.00 0.29 H new ATOM 0 HB3 TRP A 30 4.986 0.156 6.133 1.00 0.29 H new ATOM 0 HD1 TRP A 30 4.122 3.060 8.357 1.00 0.50 H new ATOM 0 HE1 TRP A 30 5.327 5.207 7.563 1.00 0.58 H new ATOM 0 HE3 TRP A 30 5.719 1.365 3.827 1.00 0.41 H new ATOM 0 HZ2 TRP A 30 6.764 6.019 5.276 1.00 0.59 H new ATOM 0 HZ3 TRP A 30 7.011 2.879 2.382 1.00 0.54 H new ATOM 0 HH2 TRP A 30 7.512 5.179 3.090 1.00 0.60 H new ATOM 490 N GLU A 31 1.391 -1.156 5.725 1.00 0.46 N ATOM 491 CA GLU A 31 0.939 -2.525 5.571 1.00 0.52 C ATOM 492 C GLU A 31 0.563 -2.787 4.118 1.00 0.41 C ATOM 493 O GLU A 31 -0.355 -2.167 3.583 1.00 0.44 O ATOM 494 CB GLU A 31 -0.255 -2.796 6.494 1.00 0.70 C ATOM 495 CG GLU A 31 -0.681 -4.255 6.526 1.00 1.25 C ATOM 496 CD GLU A 31 0.460 -5.184 6.876 1.00 1.99 C ATOM 497 OE1 GLU A 31 0.892 -5.184 8.045 1.00 2.30 O ATOM 498 OE2 GLU A 31 0.928 -5.929 5.989 1.00 2.85 O ATOM 0 H GLU A 31 0.672 -0.507 6.043 1.00 0.46 H new ATOM 0 HA GLU A 31 1.748 -3.200 5.849 1.00 0.52 H new ATOM 0 HB2 GLU A 31 -0.001 -2.478 7.505 1.00 0.70 H new ATOM 0 HB3 GLU A 31 -1.099 -2.187 6.171 1.00 0.70 H new ATOM 0 HG2 GLU A 31 -1.483 -4.380 7.253 1.00 1.25 H new ATOM 0 HG3 GLU A 31 -1.086 -4.533 5.553 1.00 1.25 H new ATOM 505 N ARG A 32 1.295 -3.687 3.479 1.00 0.42 N ATOM 506 CA ARG A 32 1.043 -4.025 2.087 1.00 0.42 C ATOM 507 C ARG A 32 -0.289 -4.754 1.961 1.00 0.49 C ATOM 508 O ARG A 32 -0.541 -5.717 2.689 1.00 0.71 O ATOM 509 CB ARG A 32 2.159 -4.913 1.539 1.00 0.59 C ATOM 510 CG ARG A 32 2.087 -5.116 0.033 1.00 1.11 C ATOM 511 CD ARG A 32 2.825 -6.372 -0.392 1.00 1.05 C ATOM 512 NE ARG A 32 2.170 -7.572 0.122 1.00 1.74 N ATOM 513 CZ ARG A 32 2.784 -8.513 0.835 1.00 2.15 C ATOM 514 NH1 ARG A 32 4.078 -8.411 1.104 1.00 2.09 N ATOM 515 NH2 ARG A 32 2.102 -9.557 1.278 1.00 3.14 N ATOM 0 H ARG A 32 2.070 -4.197 3.903 1.00 0.42 H new ATOM 0 HA ARG A 32 1.010 -3.100 1.511 1.00 0.42 H new ATOM 0 HB2 ARG A 32 3.122 -4.471 1.793 1.00 0.59 H new ATOM 0 HB3 ARG A 32 2.115 -5.884 2.031 1.00 0.59 H new ATOM 0 HG2 ARG A 32 1.044 -5.182 -0.277 1.00 1.11 H new ATOM 0 HG3 ARG A 32 2.516 -4.251 -0.473 1.00 1.11 H new ATOM 0 HD2 ARG A 32 2.872 -6.418 -1.480 1.00 1.05 H new ATOM 0 HD3 ARG A 32 3.852 -6.333 -0.030 1.00 1.05 H new ATOM 0 HE ARG A 32 1.178 -7.697 -0.079 1.00 1.74 H new ATOM 0 HH11 ARG A 32 4.608 -7.608 0.764 1.00 2.09 H new ATOM 0 HH12 ARG A 32 4.544 -9.135 1.651 1.00 2.09 H new ATOM 0 HH21 ARG A 32 1.106 -9.640 1.073 1.00 3.14 H new ATOM 0 HH22 ARG A 32 2.572 -10.279 1.825 1.00 3.14 H new ATOM 529 N PRO A 33 -1.155 -4.300 1.036 1.00 0.44 N ATOM 530 CA PRO A 33 -2.469 -4.907 0.809 1.00 0.59 C ATOM 531 C PRO A 33 -2.392 -6.419 0.609 1.00 0.83 C ATOM 532 O PRO A 33 -1.650 -6.915 -0.241 1.00 0.96 O ATOM 533 CB PRO A 33 -2.966 -4.217 -0.463 1.00 0.58 C ATOM 534 CG PRO A 33 -2.274 -2.898 -0.465 1.00 0.55 C ATOM 535 CD PRO A 33 -0.923 -3.148 0.145 1.00 0.42 C ATOM 0 HA PRO A 33 -3.130 -4.775 1.666 1.00 0.59 H new ATOM 0 HB2 PRO A 33 -2.718 -4.797 -1.352 1.00 0.58 H new ATOM 0 HB3 PRO A 33 -4.049 -4.097 -0.452 1.00 0.58 H new ATOM 0 HG2 PRO A 33 -2.180 -2.506 -1.478 1.00 0.55 H new ATOM 0 HG3 PRO A 33 -2.834 -2.161 0.111 1.00 0.55 H new ATOM 0 HD2 PRO A 33 -0.175 -3.373 -0.615 1.00 0.42 H new ATOM 0 HD3 PRO A 33 -0.565 -2.279 0.697 1.00 0.42 H new ATOM 543 N THR A 34 -3.142 -7.135 1.427 1.00 1.14 N ATOM 544 CA THR A 34 -3.210 -8.585 1.347 1.00 1.48 C ATOM 545 C THR A 34 -4.457 -9.081 2.063 1.00 1.62 C ATOM 546 O THR A 34 -5.093 -10.043 1.640 1.00 2.26 O ATOM 547 CB THR A 34 -1.938 -9.256 1.925 1.00 1.99 C ATOM 548 OG1 THR A 34 -1.995 -10.680 1.755 1.00 2.73 O ATOM 549 CG2 THR A 34 -1.752 -8.927 3.401 1.00 2.17 C ATOM 0 H THR A 34 -3.720 -6.730 2.164 1.00 1.14 H new ATOM 0 HA THR A 34 -3.266 -8.864 0.295 1.00 1.48 H new ATOM 0 HB THR A 34 -1.085 -8.860 1.374 1.00 1.99 H new ATOM 0 HG1 THR A 34 -1.183 -11.086 2.124 1.00 2.73 H new ATOM 0 HG21 THR A 34 -0.850 -9.415 3.772 1.00 2.17 H new ATOM 0 HG22 THR A 34 -1.658 -7.848 3.524 1.00 2.17 H new ATOM 0 HG23 THR A 34 -2.615 -9.283 3.965 1.00 2.17 H new ATOM 557 N ILE A 35 -4.795 -8.405 3.147 1.00 1.72 N ATOM 558 CA ILE A 35 -6.039 -8.649 3.851 1.00 2.06 C ATOM 559 C ILE A 35 -7.156 -7.805 3.245 1.00 1.71 C ATOM 560 O ILE A 35 -7.319 -6.627 3.571 1.00 2.56 O ATOM 561 CB ILE A 35 -5.910 -8.364 5.368 1.00 3.33 C ATOM 562 CG1 ILE A 35 -5.283 -6.988 5.627 1.00 4.16 C ATOM 563 CG2 ILE A 35 -5.087 -9.455 6.034 1.00 3.86 C ATOM 564 CD1 ILE A 35 -5.227 -6.613 7.093 1.00 5.11 C ATOM 0 H ILE A 35 -4.217 -7.674 3.562 1.00 1.72 H new ATOM 0 HA ILE A 35 -6.283 -9.705 3.738 1.00 2.06 H new ATOM 0 HB ILE A 35 -6.911 -8.359 5.798 1.00 3.33 H new ATOM 0 HG12 ILE A 35 -4.272 -6.976 5.219 1.00 4.16 H new ATOM 0 HG13 ILE A 35 -5.853 -6.231 5.089 1.00 4.16 H new ATOM 0 HG21 ILE A 35 -5.001 -9.246 7.100 1.00 3.86 H new ATOM 0 HG22 ILE A 35 -5.576 -10.418 5.891 1.00 3.86 H new ATOM 0 HG23 ILE A 35 -4.092 -9.483 5.589 1.00 3.86 H new ATOM 0 HD11 ILE A 35 -4.772 -5.628 7.200 1.00 5.11 H new ATOM 0 HD12 ILE A 35 -6.237 -6.592 7.502 1.00 5.11 H new ATOM 0 HD13 ILE A 35 -4.632 -7.348 7.634 1.00 5.11 H new ATOM 576 N ILE A 36 -7.906 -8.401 2.337 1.00 1.43 N ATOM 577 CA ILE A 36 -8.965 -7.685 1.655 1.00 2.11 C ATOM 578 C ILE A 36 -10.199 -7.596 2.545 1.00 2.74 C ATOM 579 O ILE A 36 -10.646 -8.598 3.109 1.00 3.15 O ATOM 580 CB ILE A 36 -9.320 -8.335 0.294 1.00 2.85 C ATOM 581 CG1 ILE A 36 -10.436 -7.549 -0.401 1.00 3.21 C ATOM 582 CG2 ILE A 36 -9.716 -9.798 0.471 1.00 3.91 C ATOM 583 CD1 ILE A 36 -10.741 -8.030 -1.806 1.00 4.05 C ATOM 0 H ILE A 36 -7.801 -9.376 2.056 1.00 1.43 H new ATOM 0 HA ILE A 36 -8.603 -6.678 1.447 1.00 2.11 H new ATOM 0 HB ILE A 36 -8.433 -8.304 -0.338 1.00 2.85 H new ATOM 0 HG12 ILE A 36 -11.343 -7.615 0.200 1.00 3.21 H new ATOM 0 HG13 ILE A 36 -10.156 -6.496 -0.440 1.00 3.21 H new ATOM 0 HG21 ILE A 36 -9.960 -10.229 -0.500 1.00 3.91 H new ATOM 0 HG22 ILE A 36 -8.886 -10.348 0.914 1.00 3.91 H new ATOM 0 HG23 ILE A 36 -10.585 -9.863 1.125 1.00 3.91 H new ATOM 0 HD11 ILE A 36 -11.541 -7.425 -2.232 1.00 4.05 H new ATOM 0 HD12 ILE A 36 -9.848 -7.938 -2.424 1.00 4.05 H new ATOM 0 HD13 ILE A 36 -11.053 -9.074 -1.773 1.00 4.05 H new ATOM 595 N LEU A 37 -10.715 -6.387 2.704 1.00 3.40 N ATOM 596 CA LEU A 37 -11.901 -6.169 3.514 1.00 4.38 C ATOM 597 C LEU A 37 -13.110 -6.803 2.847 1.00 5.05 C ATOM 598 O LEU A 37 -13.589 -6.323 1.816 1.00 5.33 O ATOM 599 CB LEU A 37 -12.132 -4.673 3.733 1.00 5.14 C ATOM 600 CG LEU A 37 -11.007 -3.943 4.476 1.00 5.40 C ATOM 601 CD1 LEU A 37 -11.334 -2.467 4.623 1.00 6.01 C ATOM 602 CD2 LEU A 37 -10.768 -4.569 5.842 1.00 6.00 C ATOM 0 H LEU A 37 -10.330 -5.542 2.282 1.00 3.40 H new ATOM 0 HA LEU A 37 -11.752 -6.637 4.487 1.00 4.38 H new ATOM 0 HB2 LEU A 37 -12.274 -4.197 2.763 1.00 5.14 H new ATOM 0 HB3 LEU A 37 -13.059 -4.542 4.291 1.00 5.14 H new ATOM 0 HG LEU A 37 -10.094 -4.040 3.888 1.00 5.40 H new ATOM 0 HD11 LEU A 37 -10.524 -1.966 5.153 1.00 6.01 H new ATOM 0 HD12 LEU A 37 -11.453 -2.021 3.636 1.00 6.01 H new ATOM 0 HD13 LEU A 37 -12.260 -2.354 5.186 1.00 6.01 H new ATOM 0 HD21 LEU A 37 -9.966 -4.035 6.351 1.00 6.00 H new ATOM 0 HD22 LEU A 37 -11.680 -4.506 6.436 1.00 6.00 H new ATOM 0 HD23 LEU A 37 -10.487 -5.615 5.719 1.00 6.00 H new ATOM 614 N GLU A 38 -13.567 -7.902 3.419 1.00 5.66 N ATOM 615 CA GLU A 38 -14.689 -8.644 2.875 1.00 6.61 C ATOM 616 C GLU A 38 -16.000 -8.014 3.322 1.00 7.68 C ATOM 617 O GLU A 38 -16.414 -8.263 4.473 1.00 8.43 O ATOM 618 CB GLU A 38 -14.610 -10.107 3.323 1.00 6.81 C ATOM 619 CG GLU A 38 -13.322 -10.804 2.910 1.00 7.06 C ATOM 620 CD GLU A 38 -13.285 -11.154 1.436 1.00 7.21 C ATOM 621 OE1 GLU A 38 -13.457 -10.237 0.606 1.00 7.34 O ATOM 622 OE2 GLU A 38 -13.071 -12.335 1.090 1.00 7.42 O ATOM 623 OXT GLU A 38 -16.606 -7.261 2.530 1.00 7.93 O ATOM 0 H GLU A 38 -13.173 -8.304 4.270 1.00 5.66 H new ATOM 0 HA GLU A 38 -14.647 -8.611 1.786 1.00 6.61 H new ATOM 0 HB2 GLU A 38 -14.705 -10.151 4.408 1.00 6.81 H new ATOM 0 HB3 GLU A 38 -15.457 -10.652 2.906 1.00 6.81 H new ATOM 0 HG2 GLU A 38 -12.475 -10.160 3.146 1.00 7.06 H new ATOM 0 HG3 GLU A 38 -13.204 -11.715 3.497 1.00 7.06 H new TER 630 GLU A 38