USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 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 35 HIS : no HD1:sc= -0.428 K(o=-17,f=-23!) USER MOD Set 1.2: A 40 GLN :FLIP amide:sc= -7.16! C(o=-22!,f=-17!) USER MOD Set 1.3: A 42 GLN :FLIP amide:sc= -9.42! C(o=-25!,f=-17!) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -140:sc= 1.22 (180deg=-0.455) USER MOD Set 2.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : A 20 ASN : amide:sc= -11.3! C(o=-11!,f=-12!) USER MOD Single : A 23 THR OG1 : rot 3:sc= 0.585 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= 1.28 (180deg=1.05) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -59:sc= 1.02 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 9.514 5.117 -0.768 1.00 2.61 N ATOM 44 CA PRO A 12 9.056 3.732 -0.843 1.00 2.24 C ATOM 45 C PRO A 12 9.908 2.861 -1.735 1.00 1.99 C ATOM 46 O PRO A 12 10.252 3.237 -2.854 1.00 2.18 O ATOM 47 CB PRO A 12 7.656 3.847 -1.433 1.00 2.29 C ATOM 48 CG PRO A 12 7.558 5.225 -1.929 1.00 2.48 C ATOM 49 CD PRO A 12 8.429 6.032 -1.060 1.00 2.84 C ATOM 0 HA PRO A 12 9.100 3.259 0.138 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.508 3.127 -2.238 1.00 2.29 H new ATOM 0 HB3 PRO A 12 6.894 3.644 -0.680 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.878 5.289 -2.969 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.529 5.582 -1.889 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.782 6.933 -1.563 1.00 2.84 H new ATOM 0 HD3 PRO A 12 7.914 6.353 -0.155 1.00 2.84 H new ATOM 57 N LYS A 13 10.232 1.699 -1.215 1.00 1.96 N ATOM 58 CA LYS A 13 10.923 0.672 -1.954 1.00 2.02 C ATOM 59 C LYS A 13 10.153 -0.623 -1.783 1.00 1.82 C ATOM 60 O LYS A 13 9.300 -0.716 -0.898 1.00 1.71 O ATOM 61 CB LYS A 13 12.370 0.507 -1.484 1.00 2.45 C ATOM 62 CG LYS A 13 13.201 1.779 -1.580 1.00 2.63 C ATOM 63 CD LYS A 13 14.682 1.504 -1.359 1.00 3.03 C ATOM 64 CE LYS A 13 14.951 0.900 0.008 1.00 3.46 C ATOM 65 NZ LYS A 13 16.396 0.616 0.207 1.00 3.80 N ATOM 0 H LYS A 13 10.019 1.439 -0.252 1.00 1.96 H new ATOM 0 HA LYS A 13 10.970 0.953 -3.006 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.368 0.164 -0.450 1.00 2.45 H new ATOM 0 HB3 LYS A 13 12.847 -0.272 -2.078 1.00 2.45 H new ATOM 0 HG2 LYS A 13 13.058 2.234 -2.560 1.00 2.63 H new ATOM 0 HG3 LYS A 13 12.851 2.499 -0.840 1.00 2.63 H new ATOM 0 HD2 LYS A 13 15.044 0.826 -2.132 1.00 3.03 H new ATOM 0 HD3 LYS A 13 15.242 2.433 -1.461 1.00 3.03 H new ATOM 0 HE2 LYS A 13 14.604 1.584 0.783 1.00 3.46 H new ATOM 0 HE3 LYS A 13 14.380 -0.022 0.118 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 16.542 0.204 1.151 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 16.721 -0.056 -0.518 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 16.938 1.500 0.127 1.00 3.80 H new ATOM 79 N THR A 14 10.424 -1.601 -2.630 1.00 2.04 N ATOM 80 CA THR A 14 9.711 -2.868 -2.582 1.00 1.99 C ATOM 81 C THR A 14 10.166 -3.725 -1.407 1.00 1.71 C ATOM 82 O THR A 14 10.835 -4.747 -1.570 1.00 1.89 O ATOM 83 CB THR A 14 9.868 -3.635 -3.908 1.00 2.44 C ATOM 84 OG1 THR A 14 11.179 -3.406 -4.452 1.00 2.91 O ATOM 85 CG2 THR A 14 8.816 -3.200 -4.911 1.00 2.87 C ATOM 0 H THR A 14 11.133 -1.543 -3.361 1.00 2.04 H new ATOM 0 HA THR A 14 8.654 -2.643 -2.436 1.00 1.99 H new ATOM 0 HB THR A 14 9.737 -4.698 -3.707 1.00 2.44 H new ATOM 0 HG1 THR A 14 11.274 -3.898 -5.294 1.00 2.91 H new ATOM 0 HG21 THR A 14 8.947 -3.755 -5.840 1.00 2.87 H new ATOM 0 HG22 THR A 14 7.823 -3.398 -4.506 1.00 2.87 H new ATOM 0 HG23 THR A 14 8.921 -2.133 -5.108 1.00 2.87 H new ATOM 93 N ILE A 15 9.827 -3.256 -0.221 1.00 1.40 N ATOM 94 CA ILE A 15 10.172 -3.897 1.019 1.00 1.21 C ATOM 95 C ILE A 15 8.924 -4.460 1.663 1.00 1.04 C ATOM 96 O ILE A 15 7.877 -3.813 1.640 1.00 1.10 O ATOM 97 CB ILE A 15 10.781 -2.859 1.965 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.434 -1.761 1.128 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.787 -3.510 2.903 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.908 -0.572 1.933 1.00 1.64 C ATOM 0 H ILE A 15 9.291 -2.397 -0.098 1.00 1.40 H new ATOM 0 HA ILE A 15 10.884 -4.699 0.826 1.00 1.21 H new ATOM 0 HB ILE A 15 10.000 -2.421 2.587 1.00 1.26 H new ATOM 0 HG12 ILE A 15 12.283 -2.184 0.591 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.721 -1.418 0.378 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.208 -2.754 3.567 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.288 -4.277 3.496 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.587 -3.966 2.319 1.00 1.42 H new ATOM 0 HD11 ILE A 15 12.359 0.162 1.266 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.061 -0.121 2.449 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.646 -0.899 2.665 1.00 1.64 H new ATOM 112 N VAL A 16 9.006 -5.636 2.241 1.00 0.99 N ATOM 113 CA VAL A 16 7.923 -6.085 3.083 1.00 0.91 C ATOM 114 C VAL A 16 8.252 -5.747 4.532 1.00 0.81 C ATOM 115 O VAL A 16 9.171 -6.313 5.130 1.00 0.90 O ATOM 116 CB VAL A 16 7.607 -7.595 2.908 1.00 1.08 C ATOM 117 CG1 VAL A 16 8.822 -8.460 3.173 1.00 1.44 C ATOM 118 CG2 VAL A 16 6.437 -8.011 3.791 1.00 1.52 C ATOM 0 H VAL A 16 9.789 -6.283 2.148 1.00 0.99 H new ATOM 0 HA VAL A 16 7.016 -5.562 2.780 1.00 0.91 H new ATOM 0 HB VAL A 16 7.322 -7.749 1.867 1.00 1.08 H new ATOM 0 HG11 VAL A 16 8.558 -9.509 3.040 1.00 1.44 H new ATOM 0 HG12 VAL A 16 9.617 -8.195 2.476 1.00 1.44 H new ATOM 0 HG13 VAL A 16 9.167 -8.300 4.194 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.235 -9.073 3.651 1.00 1.52 H new ATOM 0 HG22 VAL A 16 6.685 -7.824 4.836 1.00 1.52 H new ATOM 0 HG23 VAL A 16 5.553 -7.434 3.519 1.00 1.52 H new ATOM 128 N LEU A 17 7.535 -4.776 5.076 1.00 0.74 N ATOM 129 CA LEU A 17 7.679 -4.424 6.472 1.00 0.79 C ATOM 130 C LEU A 17 6.858 -5.403 7.300 1.00 0.84 C ATOM 131 O LEU A 17 5.759 -5.744 6.882 1.00 0.87 O ATOM 132 CB LEU A 17 7.212 -2.985 6.715 1.00 0.86 C ATOM 133 CG LEU A 17 8.056 -1.886 6.076 1.00 0.98 C ATOM 134 CD1 LEU A 17 7.555 -1.530 4.678 1.00 1.03 C ATOM 135 CD2 LEU A 17 8.064 -0.652 6.955 1.00 1.27 C ATOM 0 H LEU A 17 6.848 -4.219 4.568 1.00 0.74 H new ATOM 0 HA LEU A 17 8.728 -4.483 6.764 1.00 0.79 H new ATOM 0 HB2 LEU A 17 6.190 -2.890 6.348 1.00 0.86 H new ATOM 0 HB3 LEU A 17 7.181 -2.812 7.791 1.00 0.86 H new ATOM 0 HG LEU A 17 9.073 -2.266 5.979 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.181 -0.744 4.256 1.00 1.03 H new ATOM 0 HD12 LEU A 17 7.601 -2.412 4.040 1.00 1.03 H new ATOM 0 HD13 LEU A 17 6.525 -1.179 4.739 1.00 1.03 H new ATOM 0 HD21 LEU A 17 8.670 0.124 6.487 1.00 1.27 H new ATOM 0 HD22 LEU A 17 7.044 -0.289 7.082 1.00 1.27 H new ATOM 0 HD23 LEU A 17 8.484 -0.902 7.929 1.00 1.27 H new ATOM 147 N PRO A 18 7.364 -5.805 8.494 1.00 1.02 N ATOM 148 CA PRO A 18 6.857 -6.901 9.335 1.00 1.21 C ATOM 149 C PRO A 18 5.534 -7.546 8.828 1.00 1.32 C ATOM 150 O PRO A 18 5.523 -8.085 7.717 1.00 2.22 O ATOM 151 CB PRO A 18 6.747 -6.135 10.657 1.00 1.49 C ATOM 152 CG PRO A 18 7.929 -5.200 10.652 1.00 1.52 C ATOM 153 CD PRO A 18 8.436 -5.136 9.223 1.00 1.20 C ATOM 0 HA PRO A 18 7.479 -7.796 9.372 1.00 1.21 H new ATOM 0 HB2 PRO A 18 5.807 -5.586 10.721 1.00 1.49 H new ATOM 0 HB3 PRO A 18 6.780 -6.811 11.511 1.00 1.49 H new ATOM 0 HG2 PRO A 18 7.639 -4.210 11.003 1.00 1.52 H new ATOM 0 HG3 PRO A 18 8.709 -5.560 11.323 1.00 1.52 H new ATOM 0 HD2 PRO A 18 8.580 -4.109 8.886 1.00 1.20 H new ATOM 0 HD3 PRO A 18 9.391 -5.647 9.105 1.00 1.20 H new ATOM 161 N PRO A 19 4.428 -7.633 9.609 1.00 0.98 N ATOM 162 CA PRO A 19 3.124 -7.840 9.008 1.00 0.97 C ATOM 163 C PRO A 19 2.339 -6.535 8.902 1.00 0.94 C ATOM 164 O PRO A 19 1.240 -6.491 8.345 1.00 1.54 O ATOM 165 CB PRO A 19 2.448 -8.817 9.970 1.00 1.27 C ATOM 166 CG PRO A 19 3.154 -8.658 11.288 1.00 1.76 C ATOM 167 CD PRO A 19 4.339 -7.741 11.073 1.00 1.60 C ATOM 0 HA PRO A 19 3.184 -8.216 7.987 1.00 0.97 H new ATOM 0 HB2 PRO A 19 1.385 -8.596 10.068 1.00 1.27 H new ATOM 0 HB3 PRO A 19 2.528 -9.841 9.606 1.00 1.27 H new ATOM 0 HG2 PRO A 19 2.479 -8.240 12.035 1.00 1.76 H new ATOM 0 HG3 PRO A 19 3.484 -9.627 11.663 1.00 1.76 H new ATOM 0 HD2 PRO A 19 4.183 -6.768 11.539 1.00 1.60 H new ATOM 0 HD3 PRO A 19 5.251 -8.157 11.501 1.00 1.60 H new ATOM 175 N ASN A 20 2.914 -5.472 9.444 1.00 0.62 N ATOM 176 CA ASN A 20 2.363 -4.142 9.331 1.00 0.54 C ATOM 177 C ASN A 20 3.494 -3.163 9.132 1.00 0.37 C ATOM 178 O ASN A 20 4.596 -3.568 8.773 1.00 0.39 O ATOM 179 CB ASN A 20 1.519 -3.703 10.543 1.00 0.74 C ATOM 180 CG ASN A 20 1.372 -4.683 11.674 1.00 0.88 C ATOM 181 OD1 ASN A 20 1.387 -5.899 11.528 1.00 1.61 O ATOM 182 ND2 ASN A 20 1.188 -4.112 12.829 1.00 1.10 N ATOM 0 H ASN A 20 3.782 -5.515 9.977 1.00 0.62 H new ATOM 0 HA ASN A 20 1.684 -4.157 8.478 1.00 0.54 H new ATOM 0 HB2 ASN A 20 1.956 -2.788 10.944 1.00 0.74 H new ATOM 0 HB3 ASN A 20 0.521 -3.450 10.185 1.00 0.74 H new ATOM 0 HD21 ASN A 20 1.048 -4.682 13.663 1.00 1.10 H new ATOM 0 HD22 ASN A 20 1.184 -3.094 12.900 1.00 1.10 H new ATOM 189 N TRP A 21 3.198 -1.880 9.352 1.00 0.30 N ATOM 190 CA TRP A 21 4.162 -0.788 9.180 1.00 0.28 C ATOM 191 C TRP A 21 4.361 -0.507 7.699 1.00 0.26 C ATOM 192 O TRP A 21 5.039 0.431 7.292 1.00 0.40 O ATOM 193 CB TRP A 21 5.474 -1.179 9.839 1.00 0.37 C ATOM 194 CG TRP A 21 6.483 -0.079 9.994 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.254 1.267 9.961 1.00 1.26 C ATOM 196 CD2 TRP A 21 7.885 -0.240 10.244 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.430 1.951 10.156 1.00 1.47 N ATOM 198 CE2 TRP A 21 8.445 1.048 10.329 1.00 1.59 C ATOM 199 CE3 TRP A 21 8.723 -1.350 10.392 1.00 2.49 C ATOM 200 CZ2 TRP A 21 9.799 1.258 10.560 1.00 2.36 C ATOM 201 CZ3 TRP A 21 10.070 -1.138 10.621 1.00 3.35 C ATOM 202 CH2 TRP A 21 10.595 0.157 10.703 1.00 3.20 C ATOM 0 H TRP A 21 2.277 -1.566 9.657 1.00 0.30 H new ATOM 0 HA TRP A 21 3.787 0.121 9.651 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.255 -1.587 10.826 1.00 0.37 H new ATOM 0 HB3 TRP A 21 5.926 -1.981 9.256 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.289 1.727 9.804 1.00 1.26 H new ATOM 0 HE1 TRP A 21 7.530 2.966 10.170 1.00 1.47 H new ATOM 0 HE3 TRP A 21 8.326 -2.352 10.329 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 10.207 2.256 10.624 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 10.728 -1.986 10.739 1.00 3.35 H new ATOM 0 HH2 TRP A 21 11.652 0.289 10.883 1.00 3.20 H new ATOM 213 N LYS A 22 3.710 -1.326 6.917 1.00 0.25 N ATOM 214 CA LYS A 22 3.841 -1.321 5.481 1.00 0.30 C ATOM 215 C LYS A 22 2.523 -0.992 4.803 1.00 0.32 C ATOM 216 O LYS A 22 1.470 -0.917 5.441 1.00 0.31 O ATOM 217 CB LYS A 22 4.272 -2.684 5.004 1.00 0.40 C ATOM 218 CG LYS A 22 3.677 -3.787 5.812 1.00 0.42 C ATOM 219 CD LYS A 22 3.552 -5.049 4.957 1.00 0.61 C ATOM 220 CE LYS A 22 2.813 -6.172 5.658 1.00 1.05 C ATOM 221 NZ LYS A 22 1.342 -5.952 5.678 1.00 1.39 N ATOM 0 H LYS A 22 3.060 -2.030 7.266 1.00 0.25 H new ATOM 0 HA LYS A 22 4.580 -0.562 5.225 1.00 0.30 H new ATOM 0 HB2 LYS A 22 3.985 -2.807 3.960 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.359 -2.753 5.046 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.300 -3.988 6.684 1.00 0.42 H new ATOM 0 HG3 LYS A 22 2.696 -3.490 6.183 1.00 0.42 H new ATOM 0 HD2 LYS A 22 3.033 -4.803 4.031 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.549 -5.394 4.682 1.00 0.61 H new ATOM 0 HE2 LYS A 22 3.030 -7.115 5.157 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.179 -6.262 6.681 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 0.960 -6.240 6.602 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 1.139 -4.944 5.519 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 0.896 -6.517 4.928 1.00 1.39 H new ATOM 235 N THR A 23 2.592 -0.847 3.500 1.00 0.43 N ATOM 236 CA THR A 23 1.438 -0.784 2.666 1.00 0.49 C ATOM 237 C THR A 23 1.646 -1.816 1.586 1.00 0.56 C ATOM 238 O THR A 23 2.684 -1.859 0.945 1.00 0.74 O ATOM 239 CB THR A 23 1.222 0.613 2.055 1.00 0.69 C ATOM 240 OG1 THR A 23 2.207 0.902 1.059 1.00 0.83 O ATOM 241 CG2 THR A 23 1.284 1.681 3.134 1.00 0.74 C ATOM 0 H THR A 23 3.473 -0.769 2.991 1.00 0.43 H new ATOM 0 HA THR A 23 0.541 -0.983 3.252 1.00 0.49 H new ATOM 0 HB THR A 23 0.236 0.615 1.590 1.00 0.69 H new ATOM 0 HG1 THR A 23 2.793 0.125 0.943 1.00 0.83 H new ATOM 0 HG21 THR A 23 1.129 2.662 2.684 1.00 0.74 H new ATOM 0 HG22 THR A 23 0.507 1.495 3.875 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.260 1.653 3.618 1.00 0.74 H new ATOM 249 N ALA A 24 0.700 -2.685 1.454 1.00 0.52 N ATOM 250 CA ALA A 24 0.808 -3.803 0.538 1.00 0.64 C ATOM 251 C ALA A 24 -0.501 -4.035 -0.173 1.00 0.47 C ATOM 252 O ALA A 24 -1.501 -3.407 0.151 1.00 0.34 O ATOM 253 CB ALA A 24 1.206 -5.045 1.289 1.00 0.84 C ATOM 0 H ALA A 24 -0.177 -2.652 1.973 1.00 0.52 H new ATOM 0 HA ALA A 24 1.571 -3.569 -0.204 1.00 0.64 H new ATOM 0 HB1 ALA A 24 1.285 -5.881 0.594 1.00 0.84 H new ATOM 0 HB2 ALA A 24 2.169 -4.884 1.774 1.00 0.84 H new ATOM 0 HB3 ALA A 24 0.453 -5.271 2.044 1.00 0.84 H new ATOM 259 N ARG A 25 -0.502 -4.933 -1.137 1.00 0.55 N ATOM 260 CA ARG A 25 -1.726 -5.288 -1.822 1.00 0.43 C ATOM 261 C ARG A 25 -1.969 -6.767 -1.739 1.00 0.53 C ATOM 262 O ARG A 25 -1.039 -7.579 -1.785 1.00 0.70 O ATOM 263 CB ARG A 25 -1.731 -4.910 -3.287 1.00 0.47 C ATOM 264 CG ARG A 25 -1.234 -3.515 -3.600 1.00 1.25 C ATOM 265 CD ARG A 25 -1.481 -3.174 -5.057 1.00 1.32 C ATOM 266 NE ARG A 25 -0.256 -3.174 -5.857 1.00 1.83 N ATOM 267 CZ ARG A 25 -0.245 -3.136 -7.190 1.00 2.11 C ATOM 268 NH1 ARG A 25 -1.389 -3.132 -7.864 1.00 2.05 N ATOM 269 NH2 ARG A 25 0.909 -3.089 -7.841 1.00 2.82 N ATOM 0 H ARG A 25 0.328 -5.428 -1.462 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.510 -4.724 -1.316 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -1.117 -5.627 -3.832 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -2.748 -5.009 -3.667 1.00 0.47 H new ATOM 0 HG2 ARG A 25 -1.740 -2.791 -2.961 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.169 -3.445 -3.380 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -2.184 -3.892 -5.479 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -1.951 -2.192 -5.121 1.00 1.32 H new ATOM 0 HE ARG A 25 0.639 -3.205 -5.368 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -2.277 -3.158 -7.362 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -1.380 -3.103 -8.884 1.00 2.05 H new ATOM 0 HH21 ARG A 25 1.787 -3.082 -7.322 1.00 2.82 H new ATOM 0 HH22 ARG A 25 0.919 -3.060 -8.861 1.00 2.82 H new ATOM 283 N ASP A 26 -3.227 -7.096 -1.597 1.00 0.53 N ATOM 284 CA ASP A 26 -3.676 -8.467 -1.708 1.00 0.71 C ATOM 285 C ASP A 26 -3.454 -8.916 -3.143 1.00 0.69 C ATOM 286 O ASP A 26 -3.374 -8.074 -4.044 1.00 0.61 O ATOM 287 CB ASP A 26 -5.156 -8.582 -1.322 1.00 0.85 C ATOM 288 CG ASP A 26 -5.354 -8.946 0.137 1.00 1.23 C ATOM 289 OD1 ASP A 26 -4.402 -8.765 0.928 1.00 2.02 O ATOM 290 OD2 ASP A 26 -6.462 -9.385 0.510 1.00 1.52 O ATOM 0 H ASP A 26 -3.970 -6.426 -1.402 1.00 0.53 H new ATOM 0 HA ASP A 26 -3.113 -9.105 -1.027 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -5.655 -7.635 -1.527 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -5.633 -9.336 -1.948 1.00 0.85 H new ATOM 295 N PRO A 27 -3.335 -10.235 -3.369 1.00 0.85 N ATOM 296 CA PRO A 27 -2.889 -10.817 -4.651 1.00 0.94 C ATOM 297 C PRO A 27 -3.587 -10.267 -5.903 1.00 0.88 C ATOM 298 O PRO A 27 -3.100 -10.475 -7.013 1.00 0.96 O ATOM 299 CB PRO A 27 -3.202 -12.304 -4.485 1.00 1.17 C ATOM 300 CG PRO A 27 -3.109 -12.543 -3.022 1.00 1.32 C ATOM 301 CD PRO A 27 -3.615 -11.287 -2.371 1.00 1.03 C ATOM 0 HA PRO A 27 -1.840 -10.577 -4.827 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -4.195 -12.545 -4.864 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -2.492 -12.923 -5.034 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -3.708 -13.405 -2.727 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -2.081 -12.752 -2.724 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -4.680 -11.353 -2.148 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -3.103 -11.091 -1.429 1.00 1.03 H new ATOM 309 N GLU A 28 -4.709 -9.573 -5.740 1.00 0.80 N ATOM 310 CA GLU A 28 -5.446 -9.067 -6.882 1.00 0.83 C ATOM 311 C GLU A 28 -4.993 -7.662 -7.286 1.00 0.68 C ATOM 312 O GLU A 28 -5.421 -7.145 -8.316 1.00 0.75 O ATOM 313 CB GLU A 28 -6.937 -9.062 -6.587 1.00 0.95 C ATOM 314 CG GLU A 28 -7.308 -8.290 -5.336 1.00 0.92 C ATOM 315 CD GLU A 28 -8.748 -7.817 -5.381 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.131 -7.158 -6.373 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.506 -8.104 -4.434 1.00 1.39 O ATOM 0 H GLU A 28 -5.122 -9.352 -4.834 1.00 0.80 H new ATOM 0 HA GLU A 28 -5.240 -9.734 -7.719 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -7.465 -8.633 -7.438 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -7.281 -10.091 -6.484 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.159 -8.921 -4.460 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -6.645 -7.432 -5.227 1.00 0.92 H new ATOM 324 N GLY A 29 -4.136 -7.039 -6.483 1.00 0.56 N ATOM 325 CA GLY A 29 -3.638 -5.729 -6.840 1.00 0.58 C ATOM 326 C GLY A 29 -4.333 -4.599 -6.101 1.00 0.52 C ATOM 327 O GLY A 29 -4.165 -3.434 -6.454 1.00 0.67 O ATOM 0 H GLY A 29 -3.783 -7.414 -5.603 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.569 -5.686 -6.633 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -3.761 -5.581 -7.913 1.00 0.58 H new ATOM 331 N LYS A 30 -5.112 -4.931 -5.079 1.00 0.43 N ATOM 332 CA LYS A 30 -5.784 -3.907 -4.277 1.00 0.50 C ATOM 333 C LYS A 30 -5.006 -3.670 -2.998 1.00 0.41 C ATOM 334 O LYS A 30 -4.664 -4.613 -2.284 1.00 0.38 O ATOM 335 CB LYS A 30 -7.220 -4.311 -3.960 1.00 0.66 C ATOM 336 CG LYS A 30 -8.033 -4.645 -5.196 1.00 1.36 C ATOM 337 CD LYS A 30 -8.164 -3.462 -6.142 1.00 1.78 C ATOM 338 CE LYS A 30 -8.686 -3.902 -7.502 1.00 2.43 C ATOM 339 NZ LYS A 30 -9.937 -4.699 -7.389 1.00 3.08 N ATOM 0 H LYS A 30 -5.295 -5.890 -4.785 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.819 -2.983 -4.854 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.209 -5.175 -3.296 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.708 -3.500 -3.420 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -7.564 -5.477 -5.722 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -9.026 -4.978 -4.895 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.839 -2.722 -5.712 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -7.194 -2.978 -6.260 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -8.871 -3.024 -8.121 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -7.924 -4.494 -8.008 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -10.411 -4.733 -8.314 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.706 -5.665 -7.082 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.569 -4.256 -6.692 1.00 3.08 H new ATOM 353 N ILE A 31 -4.737 -2.412 -2.716 1.00 0.47 N ATOM 354 CA ILE A 31 -3.785 -2.044 -1.688 1.00 0.42 C ATOM 355 C ILE A 31 -4.451 -1.787 -0.334 1.00 0.44 C ATOM 356 O ILE A 31 -5.622 -1.411 -0.254 1.00 0.58 O ATOM 357 CB ILE A 31 -2.962 -0.825 -2.147 1.00 0.53 C ATOM 358 CG1 ILE A 31 -1.572 -0.876 -1.512 1.00 0.51 C ATOM 359 CG2 ILE A 31 -3.679 0.487 -1.844 1.00 0.70 C ATOM 360 CD1 ILE A 31 -1.411 -0.030 -0.282 1.00 0.49 C ATOM 0 H ILE A 31 -5.170 -1.619 -3.190 1.00 0.47 H new ATOM 0 HA ILE A 31 -3.115 -2.891 -1.540 1.00 0.42 H new ATOM 0 HB ILE A 31 -2.849 -0.867 -3.230 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -1.342 -1.911 -1.257 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.838 -0.559 -2.253 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -3.067 1.323 -2.183 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -4.638 0.506 -2.363 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.846 0.571 -0.770 1.00 0.70 H new ATOM 0 HD11 ILE A 31 -0.394 -0.130 0.098 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.605 1.014 -0.530 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -2.117 -0.359 0.481 1.00 0.49 H new ATOM 372 N TYR A 32 -3.681 -2.009 0.720 1.00 0.38 N ATOM 373 CA TYR A 32 -4.136 -1.867 2.089 1.00 0.45 C ATOM 374 C TYR A 32 -2.932 -1.441 2.907 1.00 0.39 C ATOM 375 O TYR A 32 -1.799 -1.790 2.557 1.00 0.41 O ATOM 376 CB TYR A 32 -4.725 -3.186 2.621 1.00 0.57 C ATOM 377 CG TYR A 32 -3.722 -4.318 2.724 1.00 1.23 C ATOM 378 CD1 TYR A 32 -2.960 -4.489 3.875 1.00 2.19 C ATOM 379 CD2 TYR A 32 -3.526 -5.206 1.672 1.00 1.26 C ATOM 380 CE1 TYR A 32 -2.035 -5.510 3.976 1.00 3.16 C ATOM 381 CE2 TYR A 32 -2.599 -6.227 1.766 1.00 2.20 C ATOM 382 CZ TYR A 32 -1.856 -6.374 2.921 1.00 3.15 C ATOM 383 OH TYR A 32 -0.927 -7.382 3.019 1.00 4.14 O ATOM 0 H TYR A 32 -2.706 -2.298 0.644 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.933 -1.126 2.154 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -5.156 -3.007 3.606 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -5.540 -3.496 1.968 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -3.094 -3.811 4.705 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.107 -5.096 0.768 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -1.455 -5.629 4.879 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -2.456 -6.907 0.939 1.00 2.20 H new ATOM 0 HH TYR A 32 -0.923 -7.905 2.190 1.00 4.14 H new ATOM 393 N TYR A 33 -3.127 -0.686 3.968 1.00 0.39 N ATOM 394 CA TYR A 33 -2.016 -0.118 4.641 1.00 0.35 C ATOM 395 C TYR A 33 -2.202 -0.286 6.137 1.00 0.35 C ATOM 396 O TYR A 33 -3.300 -0.099 6.648 1.00 0.52 O ATOM 397 CB TYR A 33 -1.926 1.366 4.286 1.00 0.46 C ATOM 398 CG TYR A 33 -3.023 1.866 3.364 1.00 1.36 C ATOM 399 CD1 TYR A 33 -4.226 2.329 3.869 1.00 2.20 C ATOM 400 CD2 TYR A 33 -2.851 1.868 1.984 1.00 1.95 C ATOM 401 CE1 TYR A 33 -5.228 2.782 3.034 1.00 3.32 C ATOM 402 CE2 TYR A 33 -3.851 2.318 1.143 1.00 3.01 C ATOM 403 CZ TYR A 33 -5.029 2.792 1.674 1.00 3.65 C ATOM 404 OH TYR A 33 -6.035 3.214 0.839 1.00 4.80 O ATOM 0 H TYR A 33 -4.039 -0.463 4.367 1.00 0.39 H new ATOM 0 HA TYR A 33 -1.096 -0.617 4.338 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.951 1.948 5.207 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -0.961 1.555 3.816 1.00 0.46 H new ATOM 0 HD1 TYR A 33 -4.384 2.336 4.937 1.00 2.20 H new ATOM 0 HD2 TYR A 33 -1.922 1.513 1.563 1.00 1.95 H new ATOM 0 HE1 TYR A 33 -6.164 3.127 3.448 1.00 3.32 H new ATOM 0 HE2 TYR A 33 -3.709 2.298 0.073 1.00 3.01 H new ATOM 0 HH TYR A 33 -6.585 3.881 1.301 1.00 4.80 H new ATOM 414 N TYR A 34 -1.137 -0.616 6.832 1.00 0.31 N ATOM 415 CA TYR A 34 -1.173 -0.734 8.287 1.00 0.39 C ATOM 416 C TYR A 34 0.133 -0.244 8.877 1.00 0.28 C ATOM 417 O TYR A 34 1.187 -0.449 8.291 1.00 0.42 O ATOM 418 CB TYR A 34 -1.374 -2.189 8.738 1.00 0.68 C ATOM 419 CG TYR A 34 -2.686 -2.827 8.343 1.00 0.95 C ATOM 420 CD1 TYR A 34 -3.879 -2.458 8.952 1.00 1.52 C ATOM 421 CD2 TYR A 34 -2.725 -3.824 7.381 1.00 1.05 C ATOM 422 CE1 TYR A 34 -5.073 -3.065 8.608 1.00 1.98 C ATOM 423 CE2 TYR A 34 -3.912 -4.431 7.028 1.00 1.42 C ATOM 424 CZ TYR A 34 -5.084 -4.049 7.644 1.00 1.86 C ATOM 425 OH TYR A 34 -6.265 -4.664 7.300 1.00 2.36 O ATOM 0 H TYR A 34 -0.226 -0.810 6.417 1.00 0.31 H new ATOM 0 HA TYR A 34 -2.012 -0.132 8.635 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -0.562 -2.791 8.330 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -1.285 -2.228 9.824 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -3.874 -1.685 9.706 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -1.809 -4.131 6.899 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -5.992 -2.769 9.092 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -3.923 -5.202 6.272 1.00 1.42 H new ATOM 0 HH TYR A 34 -6.095 -5.333 6.604 1.00 2.36 H new ATOM 435 N HIS A 35 0.073 0.395 10.030 1.00 0.29 N ATOM 436 CA HIS A 35 1.291 0.730 10.751 1.00 0.36 C ATOM 437 C HIS A 35 1.385 -0.098 12.027 1.00 0.37 C ATOM 438 O HIS A 35 0.434 -0.177 12.801 1.00 0.38 O ATOM 439 CB HIS A 35 1.362 2.224 11.069 1.00 0.56 C ATOM 440 CG HIS A 35 1.645 3.085 9.875 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.138 4.355 9.727 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.397 2.853 8.774 1.00 1.51 C ATOM 443 CE1 HIS A 35 1.564 4.867 8.588 1.00 1.86 C ATOM 444 NE2 HIS A 35 2.329 3.975 7.993 1.00 1.93 N ATOM 0 H HIS A 35 -0.791 0.690 10.484 1.00 0.29 H new ATOM 0 HA HIS A 35 2.141 0.493 10.111 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.417 2.536 11.514 1.00 0.56 H new ATOM 0 HB3 HIS A 35 2.137 2.390 11.817 1.00 0.56 H new ATOM 0 HD2 HIS A 35 2.948 1.951 8.553 1.00 1.51 H new ATOM 0 HE1 HIS A 35 1.326 5.850 8.208 1.00 1.86 H new ATOM 0 HE2 HIS A 35 2.796 4.100 7.095 1.00 1.93 H new ATOM 453 N VAL A 36 2.549 -0.713 12.219 1.00 0.45 N ATOM 454 CA VAL A 36 2.805 -1.650 13.318 1.00 0.57 C ATOM 455 C VAL A 36 2.534 -1.048 14.699 1.00 0.68 C ATOM 456 O VAL A 36 2.200 -1.771 15.635 1.00 0.77 O ATOM 457 CB VAL A 36 4.258 -2.196 13.235 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.751 -2.722 14.578 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.341 -3.309 12.199 1.00 0.66 C ATOM 0 H VAL A 36 3.355 -0.575 11.609 1.00 0.45 H new ATOM 0 HA VAL A 36 2.100 -2.473 13.198 1.00 0.57 H new ATOM 0 HB VAL A 36 4.898 -1.363 12.943 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.770 -3.093 14.471 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.733 -1.917 15.313 1.00 1.02 H new ATOM 0 HG13 VAL A 36 4.103 -3.532 14.911 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.363 -3.684 12.149 1.00 0.66 H new ATOM 0 HG22 VAL A 36 3.670 -4.120 12.482 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.049 -2.920 11.223 1.00 0.66 H new ATOM 469 N ILE A 37 2.626 0.266 14.799 1.00 0.71 N ATOM 470 CA ILE A 37 2.520 0.959 16.088 1.00 0.86 C ATOM 471 C ILE A 37 1.228 0.625 16.842 1.00 0.81 C ATOM 472 O ILE A 37 1.257 0.226 18.004 1.00 0.96 O ATOM 473 CB ILE A 37 2.562 2.489 15.887 1.00 0.95 C ATOM 474 CG1 ILE A 37 1.665 2.914 14.706 1.00 0.85 C ATOM 475 CG2 ILE A 37 3.995 2.960 15.677 1.00 1.15 C ATOM 476 CD1 ILE A 37 1.559 4.415 14.532 1.00 1.13 C ATOM 0 H ILE A 37 2.775 0.885 14.002 1.00 0.71 H new ATOM 0 HA ILE A 37 3.369 0.615 16.678 1.00 0.86 H new ATOM 0 HB ILE A 37 2.174 2.963 16.789 1.00 0.95 H new ATOM 0 HG12 ILE A 37 2.057 2.477 13.788 1.00 0.85 H new ATOM 0 HG13 ILE A 37 0.666 2.503 14.853 1.00 0.85 H new ATOM 0 HG21 ILE A 37 4.006 4.041 15.537 1.00 1.15 H new ATOM 0 HG22 ILE A 37 4.595 2.701 16.550 1.00 1.15 H new ATOM 0 HG23 ILE A 37 4.412 2.476 14.794 1.00 1.15 H new ATOM 0 HD11 ILE A 37 0.913 4.638 13.683 1.00 1.13 H new ATOM 0 HD12 ILE A 37 1.138 4.857 15.435 1.00 1.13 H new ATOM 0 HD13 ILE A 37 2.550 4.831 14.353 1.00 1.13 H new ATOM 488 N THR A 38 0.106 0.792 16.172 1.00 0.66 N ATOM 489 CA THR A 38 -1.193 0.540 16.762 1.00 0.68 C ATOM 490 C THR A 38 -1.837 -0.634 16.050 1.00 0.66 C ATOM 491 O THR A 38 -2.922 -1.092 16.411 1.00 0.76 O ATOM 492 CB THR A 38 -2.107 1.780 16.652 1.00 0.72 C ATOM 493 OG1 THR A 38 -1.336 2.969 16.866 1.00 1.11 O ATOM 494 CG2 THR A 38 -3.231 1.726 17.677 1.00 1.09 C ATOM 0 H THR A 38 0.069 1.106 15.202 1.00 0.66 H new ATOM 0 HA THR A 38 -1.059 0.314 17.820 1.00 0.68 H new ATOM 0 HB THR A 38 -2.544 1.790 15.654 1.00 0.72 H new ATOM 0 HG1 THR A 38 -1.918 3.754 16.794 1.00 1.11 H new ATOM 0 HG21 THR A 38 -3.858 2.612 17.576 1.00 1.09 H new ATOM 0 HG22 THR A 38 -3.834 0.833 17.509 1.00 1.09 H new ATOM 0 HG23 THR A 38 -2.807 1.694 18.681 1.00 1.09 H new ATOM 502 N ARG A 39 -1.132 -1.109 15.015 1.00 0.61 N ATOM 503 CA ARG A 39 -1.691 -2.050 14.056 1.00 0.71 C ATOM 504 C ARG A 39 -2.851 -1.369 13.349 1.00 0.71 C ATOM 505 O ARG A 39 -3.868 -1.973 13.011 1.00 0.92 O ATOM 506 CB ARG A 39 -2.093 -3.335 14.772 1.00 0.96 C ATOM 507 CG ARG A 39 -0.922 -3.924 15.538 1.00 1.07 C ATOM 508 CD ARG A 39 -1.372 -4.916 16.598 1.00 1.47 C ATOM 509 NE ARG A 39 -2.010 -4.251 17.732 1.00 2.18 N ATOM 510 CZ ARG A 39 -2.983 -4.789 18.466 1.00 2.79 C ATOM 511 NH1 ARG A 39 -3.443 -6.003 18.180 1.00 2.77 N ATOM 512 NH2 ARG A 39 -3.486 -4.113 19.495 1.00 3.79 N ATOM 0 H ARG A 39 -0.164 -0.849 14.826 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.959 -2.337 13.301 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.915 -3.130 15.459 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.458 -4.061 14.045 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.247 -4.420 14.841 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.358 -3.120 16.011 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -2.069 -5.628 16.156 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -0.512 -5.487 16.949 1.00 1.47 H new ATOM 0 HE ARG A 39 -1.690 -3.314 17.978 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -3.051 -6.525 17.397 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -4.188 -6.412 18.744 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -3.127 -3.185 19.720 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -4.231 -4.522 20.059 1.00 3.79 H new ATOM 526 N GLN A 40 -2.633 -0.078 13.131 1.00 0.58 N ATOM 527 CA GLN A 40 -3.620 0.837 12.602 1.00 0.73 C ATOM 528 C GLN A 40 -3.657 0.850 11.106 1.00 0.81 C ATOM 529 O GLN A 40 -2.697 0.507 10.423 1.00 0.69 O ATOM 530 CB GLN A 40 -3.364 2.250 13.107 1.00 0.75 C ATOM 531 CG GLN A 40 -1.920 2.658 13.000 1.00 0.66 C ATOM 532 CD GLN A 40 -1.696 3.673 11.904 1.00 0.83 C ATOM 533 OE1 GLN A 40 -2.594 3.680 10.948 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -0.753 4.461 11.940 1.00 0.92 N flip ATOM 0 H GLN A 40 -1.736 0.368 13.325 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.587 0.481 12.956 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -3.977 2.950 12.539 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -3.680 2.321 14.148 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -1.590 3.074 13.952 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.308 1.777 12.808 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -0.080 4.416 12.705 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -0.644 5.160 11.205 1.00 0.92 H new ATOM 543 N THR A 41 -4.796 1.267 10.633 1.00 1.04 N ATOM 544 CA THR A 41 -5.051 1.415 9.221 1.00 1.19 C ATOM 545 C THR A 41 -5.209 2.891 8.881 1.00 1.50 C ATOM 546 O THR A 41 -5.739 3.657 9.688 1.00 1.70 O ATOM 547 CB THR A 41 -6.335 0.685 8.844 1.00 1.56 C ATOM 548 OG1 THR A 41 -6.484 -0.485 9.661 1.00 1.60 O ATOM 549 CG2 THR A 41 -6.290 0.286 7.387 1.00 1.56 C ATOM 0 H THR A 41 -5.589 1.519 11.223 1.00 1.04 H new ATOM 0 HA THR A 41 -4.213 0.992 8.667 1.00 1.19 H new ATOM 0 HB THR A 41 -7.184 1.349 9.007 1.00 1.56 H new ATOM 0 HG1 THR A 41 -5.709 -1.072 9.537 1.00 1.60 H new ATOM 0 HG21 THR A 41 -7.210 -0.235 7.124 1.00 1.56 H new ATOM 0 HG22 THR A 41 -6.189 1.178 6.769 1.00 1.56 H new ATOM 0 HG23 THR A 41 -5.439 -0.373 7.216 1.00 1.56 H new ATOM 557 N GLN A 42 -4.751 3.300 7.708 1.00 1.61 N ATOM 558 CA GLN A 42 -4.802 4.692 7.327 1.00 2.03 C ATOM 559 C GLN A 42 -5.780 4.868 6.177 1.00 2.31 C ATOM 560 O GLN A 42 -6.293 3.892 5.632 1.00 2.17 O ATOM 561 CB GLN A 42 -3.408 5.195 6.897 1.00 1.99 C ATOM 562 CG GLN A 42 -2.245 4.761 7.795 1.00 1.87 C ATOM 563 CD GLN A 42 -1.991 3.268 7.730 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.424 2.672 6.638 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -1.457 2.662 8.654 1.00 0.99 N flip ATOM 0 H GLN A 42 -4.341 2.683 7.007 1.00 1.61 H new ATOM 0 HA GLN A 42 -5.131 5.274 8.188 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -3.212 4.846 5.883 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -3.429 6.284 6.860 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -1.342 5.294 7.498 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -2.459 5.046 8.825 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -1.138 3.169 9.480 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -1.332 1.651 8.596 1.00 0.99 H new ATOM 574 N TRP A 43 -6.049 6.110 5.833 1.00 2.83 N ATOM 575 CA TRP A 43 -6.871 6.428 4.679 1.00 3.22 C ATOM 576 C TRP A 43 -5.986 6.831 3.512 1.00 3.14 C ATOM 577 O TRP A 43 -6.426 6.896 2.363 1.00 3.36 O ATOM 578 CB TRP A 43 -7.813 7.568 5.021 1.00 3.86 C ATOM 579 CG TRP A 43 -9.254 7.164 5.035 1.00 4.23 C ATOM 580 CD1 TRP A 43 -10.179 7.388 4.055 1.00 4.68 C ATOM 581 CD2 TRP A 43 -9.939 6.455 6.075 1.00 4.55 C ATOM 582 NE1 TRP A 43 -11.396 6.866 4.425 1.00 5.03 N ATOM 583 CE2 TRP A 43 -11.274 6.290 5.659 1.00 4.98 C ATOM 584 CE3 TRP A 43 -9.558 5.947 7.319 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -12.224 5.638 6.440 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -10.503 5.297 8.092 1.00 5.64 C ATOM 587 CH2 TRP A 43 -11.821 5.147 7.649 1.00 5.89 C ATOM 0 H TRP A 43 -5.707 6.926 6.341 1.00 2.83 H new ATOM 0 HA TRP A 43 -7.453 5.549 4.401 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -7.546 7.969 5.999 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -7.676 8.372 4.298 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -9.983 7.901 3.125 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.251 6.903 3.869 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -8.543 6.060 7.671 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -13.243 5.524 6.102 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -10.218 4.898 9.054 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -12.535 4.633 8.276 1.00 5.89 H new ATOM 598 N ASP A 44 -4.737 7.110 3.842 1.00 2.95 N ATOM 599 CA ASP A 44 -3.735 7.519 2.859 1.00 3.01 C ATOM 600 C ASP A 44 -3.374 6.344 1.952 1.00 2.38 C ATOM 601 O ASP A 44 -2.914 5.309 2.433 1.00 1.93 O ATOM 602 CB ASP A 44 -2.477 8.036 3.567 1.00 3.23 C ATOM 603 CG ASP A 44 -1.455 8.621 2.611 1.00 3.54 C ATOM 604 OD1 ASP A 44 -0.693 7.851 1.990 1.00 3.59 O ATOM 605 OD2 ASP A 44 -1.398 9.864 2.489 1.00 3.97 O ATOM 0 H ASP A 44 -4.384 7.061 4.798 1.00 2.95 H new ATOM 0 HA ASP A 44 -4.153 8.321 2.250 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -2.763 8.796 4.294 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -2.019 7.219 4.124 1.00 3.23 H new ATOM 610 N PRO A 45 -3.604 6.479 0.634 1.00 2.70 N ATOM 611 CA PRO A 45 -3.373 5.421 -0.337 1.00 2.44 C ATOM 612 C PRO A 45 -2.058 5.560 -1.122 1.00 1.68 C ATOM 613 O PRO A 45 -1.977 6.324 -2.084 1.00 2.18 O ATOM 614 CB PRO A 45 -4.569 5.605 -1.276 1.00 3.51 C ATOM 615 CG PRO A 45 -4.947 7.061 -1.175 1.00 4.20 C ATOM 616 CD PRO A 45 -4.162 7.659 -0.027 1.00 3.68 C ATOM 0 HA PRO A 45 -3.285 4.444 0.138 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -4.307 5.339 -2.300 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.400 4.964 -0.982 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -4.720 7.581 -2.106 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -6.018 7.168 -1.003 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -3.381 8.333 -0.379 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -4.801 8.234 0.643 1.00 3.68 H new ATOM 624 N PRO A 46 -1.002 4.841 -0.708 1.00 1.32 N ATOM 625 CA PRO A 46 0.249 4.752 -1.467 1.00 1.46 C ATOM 626 C PRO A 46 0.150 3.773 -2.625 1.00 1.11 C ATOM 627 O PRO A 46 0.355 4.146 -3.780 1.00 1.33 O ATOM 628 CB PRO A 46 1.257 4.197 -0.456 1.00 2.51 C ATOM 629 CG PRO A 46 0.554 4.203 0.862 1.00 2.77 C ATOM 630 CD PRO A 46 -0.906 4.106 0.549 1.00 2.16 C ATOM 0 HA PRO A 46 0.515 5.720 -1.892 1.00 1.46 H new ATOM 0 HB2 PRO A 46 1.570 3.189 -0.728 1.00 2.51 H new ATOM 0 HB3 PRO A 46 2.157 4.812 -0.423 1.00 2.51 H new ATOM 0 HG2 PRO A 46 0.877 3.366 1.481 1.00 2.77 H new ATOM 0 HG3 PRO A 46 0.774 5.114 1.418 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -1.231 3.071 0.441 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -1.520 4.554 1.330 1.00 2.16 H new ATOM 638 N THR A 47 -0.174 2.522 -2.282 1.00 0.89 N ATOM 639 CA THR A 47 -0.141 1.397 -3.199 1.00 1.13 C ATOM 640 C THR A 47 1.206 0.707 -3.125 1.00 1.14 C ATOM 641 O THR A 47 2.061 0.871 -3.999 1.00 1.87 O ATOM 642 CB THR A 47 -0.490 1.745 -4.657 1.00 1.77 C ATOM 643 OG1 THR A 47 -1.818 2.283 -4.736 1.00 2.46 O ATOM 644 CG2 THR A 47 -0.389 0.495 -5.492 1.00 2.43 C ATOM 0 H THR A 47 -0.471 2.267 -1.340 1.00 0.89 H new ATOM 0 HA THR A 47 -0.931 0.723 -2.869 1.00 1.13 H new ATOM 0 HB THR A 47 0.207 2.496 -5.030 1.00 1.77 H new ATOM 0 HG1 THR A 47 -2.027 2.502 -5.668 1.00 2.46 H new ATOM 0 HG21 THR A 47 -0.634 0.729 -6.528 1.00 2.43 H new ATOM 0 HG22 THR A 47 0.627 0.103 -5.439 1.00 2.43 H new ATOM 0 HG23 THR A 47 -1.086 -0.252 -5.114 1.00 2.43 H new ATOM 652 N TRP A 48 1.345 -0.075 -2.046 1.00 1.17 N ATOM 653 CA TRP A 48 2.502 -0.890 -1.758 1.00 1.56 C ATOM 654 C TRP A 48 3.716 -0.027 -1.462 1.00 1.48 C ATOM 655 O TRP A 48 4.321 -0.082 -0.391 1.00 2.04 O ATOM 656 CB TRP A 48 2.696 -1.776 -2.953 1.00 2.04 C ATOM 657 CG TRP A 48 3.798 -2.789 -2.843 1.00 2.58 C ATOM 658 CD1 TRP A 48 5.144 -2.564 -2.769 1.00 3.01 C ATOM 659 CD2 TRP A 48 3.628 -4.212 -2.806 1.00 3.21 C ATOM 660 NE1 TRP A 48 5.816 -3.761 -2.685 1.00 3.46 N ATOM 661 CE2 TRP A 48 4.907 -4.785 -2.704 1.00 3.56 C ATOM 662 CE3 TRP A 48 2.514 -5.059 -2.848 1.00 3.92 C ATOM 663 CZ2 TRP A 48 5.101 -6.165 -2.643 1.00 4.28 C ATOM 664 CZ3 TRP A 48 2.708 -6.424 -2.786 1.00 4.82 C ATOM 665 CH2 TRP A 48 3.992 -6.966 -2.685 1.00 4.88 C ATOM 0 H TRP A 48 0.620 -0.150 -1.332 1.00 1.17 H new ATOM 0 HA TRP A 48 2.359 -1.496 -0.863 1.00 1.56 H new ATOM 0 HB2 TRP A 48 1.762 -2.303 -3.146 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.892 -1.146 -3.821 1.00 2.04 H new ATOM 0 HD1 TRP A 48 5.611 -1.590 -2.776 1.00 3.01 H new ATOM 0 HE1 TRP A 48 6.828 -3.869 -2.619 1.00 3.46 H new ATOM 0 HE3 TRP A 48 1.518 -4.650 -2.928 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 6.092 -6.587 -2.565 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 1.854 -7.084 -2.816 1.00 4.82 H new ATOM 0 HH2 TRP A 48 4.112 -8.038 -2.639 1.00 4.88 H new ATOM 676 N GLU A 49 4.030 0.759 -2.429 1.00 1.05 N ATOM 677 CA GLU A 49 5.043 1.735 -2.379 1.00 1.17 C ATOM 678 C GLU A 49 4.473 3.016 -2.993 1.00 1.71 C ATOM 679 O GLU A 49 3.275 3.264 -2.890 1.00 2.32 O ATOM 680 CB GLU A 49 6.205 1.204 -3.171 1.00 1.18 C ATOM 681 CG GLU A 49 5.870 1.125 -4.634 1.00 1.62 C ATOM 682 CD GLU A 49 5.613 -0.275 -5.155 1.00 2.47 C ATOM 683 OE1 GLU A 49 6.584 -0.985 -5.482 1.00 2.83 O ATOM 684 OE2 GLU A 49 4.433 -0.654 -5.284 1.00 3.23 O ATOM 0 H GLU A 49 3.552 0.731 -3.330 1.00 1.05 H new ATOM 0 HA GLU A 49 5.379 1.956 -1.366 1.00 1.17 H new ATOM 0 HB2 GLU A 49 7.072 1.849 -3.027 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.479 0.215 -2.803 1.00 1.18 H new ATOM 0 HG2 GLU A 49 4.987 1.735 -4.823 1.00 1.62 H new ATOM 0 HG3 GLU A 49 6.689 1.564 -5.204 1.00 1.62 H new