USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=14 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= -1.54 K(o=-23,f=-28) USER MOD Set 1.2: A 40 GLN :FLIP amide:sc= -6.51! C(o=-31!,f=-23!) USER MOD Set 1.3: A 42 GLN :FLIP amide:sc= -14.8! C(o=-23!,f=-23!) USER MOD Set 2.1: A 30 LYS NZ :NH3+ -167:sc= -0.0303 (180deg=-0.211) USER MOD Set 2.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0424) USER MOD Single : A 14 THR OG1 : rot 54:sc= 0.19 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.471 F(o=-2,f=-0.47) USER MOD Single : A 22 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.544) USER MOD Single : A 23 THR OG1 : rot 33:sc= 0.192 USER MOD Single : A 33 TYR OH : rot 30:sc= -0.266 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 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -53:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 43 N PRO A 12 8.694 5.763 -3.990 1.00 2.61 N ATOM 44 CA PRO A 12 9.043 4.779 -2.973 1.00 2.24 C ATOM 45 C PRO A 12 9.366 3.404 -3.530 1.00 1.99 C ATOM 46 O PRO A 12 9.047 3.079 -4.674 1.00 2.18 O ATOM 47 CB PRO A 12 7.808 4.766 -2.096 1.00 2.29 C ATOM 48 CG PRO A 12 6.720 4.966 -3.060 1.00 2.48 C ATOM 49 CD PRO A 12 7.236 5.992 -4.020 1.00 2.84 C ATOM 0 HA PRO A 12 9.960 5.039 -2.444 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.704 3.823 -1.559 1.00 2.29 H new ATOM 0 HB3 PRO A 12 7.835 5.558 -1.348 1.00 2.29 H new ATOM 0 HG2 PRO A 12 6.471 4.037 -3.572 1.00 2.48 H new ATOM 0 HG3 PRO A 12 5.812 5.310 -2.565 1.00 2.48 H new ATOM 0 HD2 PRO A 12 6.825 5.853 -5.020 1.00 2.84 H new ATOM 0 HD3 PRO A 12 6.979 7.004 -3.707 1.00 2.84 H new ATOM 57 N LYS A 13 10.047 2.621 -2.717 1.00 1.96 N ATOM 58 CA LYS A 13 10.386 1.263 -3.060 1.00 2.02 C ATOM 59 C LYS A 13 9.493 0.312 -2.278 1.00 1.82 C ATOM 60 O LYS A 13 8.857 0.715 -1.300 1.00 1.71 O ATOM 61 CB LYS A 13 11.863 0.992 -2.773 1.00 2.45 C ATOM 62 CG LYS A 13 12.803 1.944 -3.499 1.00 2.63 C ATOM 63 CD LYS A 13 12.648 1.835 -5.009 1.00 3.03 C ATOM 64 CE LYS A 13 13.433 2.915 -5.736 1.00 3.46 C ATOM 65 NZ LYS A 13 14.889 2.829 -5.462 1.00 3.80 N ATOM 0 H LYS A 13 10.380 2.914 -1.798 1.00 1.96 H new ATOM 0 HA LYS A 13 10.223 1.104 -4.126 1.00 2.02 H new ATOM 0 HB2 LYS A 13 12.037 1.069 -1.700 1.00 2.45 H new ATOM 0 HB3 LYS A 13 12.100 -0.032 -3.062 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.601 2.968 -3.184 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.833 1.723 -3.221 1.00 2.63 H new ATOM 0 HD2 LYS A 13 12.988 0.854 -5.339 1.00 3.03 H new ATOM 0 HD3 LYS A 13 11.593 1.912 -5.273 1.00 3.03 H new ATOM 0 HE2 LYS A 13 13.261 2.827 -6.809 1.00 3.46 H new ATOM 0 HE3 LYS A 13 13.065 3.895 -5.433 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 15.395 3.517 -6.055 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 15.067 3.039 -4.459 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 15.227 1.870 -5.680 1.00 3.80 H new ATOM 79 N THR A 14 9.423 -0.930 -2.716 1.00 2.04 N ATOM 80 CA THR A 14 8.533 -1.903 -2.105 1.00 1.99 C ATOM 81 C THR A 14 9.238 -2.615 -0.960 1.00 1.71 C ATOM 82 O THR A 14 9.662 -3.769 -1.069 1.00 1.89 O ATOM 83 CB THR A 14 8.006 -2.921 -3.139 1.00 2.44 C ATOM 84 OG1 THR A 14 9.094 -3.520 -3.863 1.00 2.91 O ATOM 85 CG2 THR A 14 7.061 -2.243 -4.116 1.00 2.87 C ATOM 0 H THR A 14 9.973 -1.292 -3.495 1.00 2.04 H new ATOM 0 HA THR A 14 7.671 -1.366 -1.709 1.00 1.99 H new ATOM 0 HB THR A 14 7.468 -3.700 -2.600 1.00 2.44 H new ATOM 0 HG1 THR A 14 9.736 -3.905 -3.230 1.00 2.91 H new ATOM 0 HG21 THR A 14 6.698 -2.974 -4.838 1.00 2.87 H new ATOM 0 HG22 THR A 14 6.216 -1.821 -3.572 1.00 2.87 H new ATOM 0 HG23 THR A 14 7.589 -1.447 -4.640 1.00 2.87 H new ATOM 93 N ILE A 15 9.360 -1.895 0.133 1.00 1.40 N ATOM 94 CA ILE A 15 10.126 -2.324 1.276 1.00 1.21 C ATOM 95 C ILE A 15 9.214 -2.967 2.306 1.00 1.04 C ATOM 96 O ILE A 15 8.369 -2.299 2.901 1.00 1.10 O ATOM 97 CB ILE A 15 10.824 -1.105 1.889 1.00 1.26 C ATOM 98 CG1 ILE A 15 11.212 -0.137 0.761 1.00 1.45 C ATOM 99 CG2 ILE A 15 12.047 -1.534 2.691 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.719 1.204 1.243 1.00 1.64 C ATOM 0 H ILE A 15 8.922 -0.981 0.252 1.00 1.40 H new ATOM 0 HA ILE A 15 10.868 -3.058 0.963 1.00 1.21 H new ATOM 0 HB ILE A 15 10.146 -0.600 2.577 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.981 -0.604 0.145 1.00 1.45 H new ATOM 0 HG13 ILE A 15 10.345 0.024 0.121 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.529 -0.655 3.118 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.739 -2.205 3.493 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.749 -2.050 2.036 1.00 1.42 H new ATOM 0 HD11 ILE A 15 11.971 1.827 0.385 1.00 1.64 H new ATOM 0 HD12 ILE A 15 10.945 1.695 1.833 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.607 1.058 1.858 1.00 1.64 H new ATOM 112 N VAL A 16 9.363 -4.264 2.494 1.00 0.99 N ATOM 113 CA VAL A 16 8.514 -4.984 3.420 1.00 0.91 C ATOM 114 C VAL A 16 9.066 -4.887 4.835 1.00 0.81 C ATOM 115 O VAL A 16 10.111 -5.458 5.147 1.00 0.90 O ATOM 116 CB VAL A 16 8.385 -6.471 3.026 1.00 1.08 C ATOM 117 CG1 VAL A 16 7.452 -7.209 3.973 1.00 1.44 C ATOM 118 CG2 VAL A 16 7.913 -6.609 1.591 1.00 1.52 C ATOM 0 H VAL A 16 10.061 -4.837 2.020 1.00 0.99 H new ATOM 0 HA VAL A 16 7.526 -4.525 3.380 1.00 0.91 H new ATOM 0 HB VAL A 16 9.373 -6.925 3.106 1.00 1.08 H new ATOM 0 HG11 VAL A 16 7.380 -8.254 3.672 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.843 -7.150 4.989 1.00 1.44 H new ATOM 0 HG13 VAL A 16 6.463 -6.752 3.939 1.00 1.44 H new ATOM 0 HG21 VAL A 16 7.829 -7.665 1.335 1.00 1.52 H new ATOM 0 HG22 VAL A 16 6.940 -6.131 1.481 1.00 1.52 H new ATOM 0 HG23 VAL A 16 8.630 -6.130 0.924 1.00 1.52 H new ATOM 128 N LEU A 17 8.369 -4.141 5.678 1.00 0.74 N ATOM 129 CA LEU A 17 8.672 -4.100 7.094 1.00 0.79 C ATOM 130 C LEU A 17 7.868 -5.189 7.781 1.00 0.84 C ATOM 131 O LEU A 17 6.766 -5.469 7.324 1.00 0.87 O ATOM 132 CB LEU A 17 8.320 -2.732 7.686 1.00 0.86 C ATOM 133 CG LEU A 17 9.056 -1.543 7.090 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.303 -0.970 5.897 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.297 -0.474 8.144 1.00 1.27 C ATOM 0 H LEU A 17 7.584 -3.552 5.400 1.00 0.74 H new ATOM 0 HA LEU A 17 9.739 -4.262 7.246 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.249 -2.570 7.565 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.519 -2.759 8.757 1.00 0.86 H new ATOM 0 HG LEU A 17 10.024 -1.894 6.734 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.854 -0.121 5.492 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.202 -1.736 5.129 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.313 -0.642 6.215 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.825 0.367 7.695 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.341 -0.132 8.541 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.898 -0.890 8.953 1.00 1.27 H new ATOM 147 N PRO A 18 8.381 -5.751 8.905 1.00 1.02 N ATOM 148 CA PRO A 18 7.866 -6.944 9.593 1.00 1.21 C ATOM 149 C PRO A 18 6.530 -7.497 9.009 1.00 1.32 C ATOM 150 O PRO A 18 6.528 -7.915 7.850 1.00 2.22 O ATOM 151 CB PRO A 18 7.791 -6.369 11.006 1.00 1.49 C ATOM 152 CG PRO A 18 9.013 -5.492 11.118 1.00 1.52 C ATOM 153 CD PRO A 18 9.478 -5.204 9.703 1.00 1.20 C ATOM 0 HA PRO A 18 8.469 -7.848 9.503 1.00 1.21 H new ATOM 0 HB2 PRO A 18 6.876 -5.796 11.154 1.00 1.49 H new ATOM 0 HB3 PRO A 18 7.798 -7.159 11.757 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.778 -4.566 11.643 1.00 1.52 H new ATOM 0 HG3 PRO A 18 9.796 -5.992 11.688 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.617 -4.137 9.528 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.428 -5.690 9.479 1.00 1.20 H new ATOM 161 N PRO A 19 5.397 -7.616 9.751 1.00 0.98 N ATOM 162 CA PRO A 19 4.109 -7.810 9.099 1.00 0.97 C ATOM 163 C PRO A 19 3.293 -6.518 9.030 1.00 0.94 C ATOM 164 O PRO A 19 2.208 -6.483 8.447 1.00 1.54 O ATOM 165 CB PRO A 19 3.431 -8.829 10.009 1.00 1.27 C ATOM 166 CG PRO A 19 3.961 -8.539 11.379 1.00 1.76 C ATOM 167 CD PRO A 19 5.253 -7.765 11.214 1.00 1.60 C ATOM 0 HA PRO A 19 4.206 -8.131 8.062 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.346 -8.727 9.976 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.665 -9.849 9.703 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.239 -7.961 11.955 1.00 1.76 H new ATOM 0 HG3 PRO A 19 4.136 -9.465 11.926 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.204 -6.796 11.711 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.098 -8.302 11.645 1.00 1.60 H new ATOM 175 N ASN A 20 3.834 -5.453 9.609 1.00 0.62 N ATOM 176 CA ASN A 20 3.146 -4.171 9.652 1.00 0.54 C ATOM 177 C ASN A 20 4.091 -3.032 9.371 1.00 0.37 C ATOM 178 O ASN A 20 5.260 -3.255 9.063 1.00 0.39 O ATOM 179 CB ASN A 20 2.468 -3.944 10.997 1.00 0.74 C ATOM 180 CG ASN A 20 1.002 -4.189 10.973 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.279 -3.119 10.825 1.00 1.61 O flip ATOM 182 ND2 ASN A 20 0.524 -5.307 11.126 1.00 1.10 N flip ATOM 0 H ASN A 20 4.751 -5.453 10.056 1.00 0.62 H new ATOM 0 HA ASN A 20 2.383 -4.199 8.875 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.925 -4.598 11.740 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.651 -2.919 11.319 1.00 0.74 H new ATOM 0 HD21 ASN A 20 1.138 -6.113 11.238 1.00 1.10 H new ATOM 0 HD22 ASN A 20 -0.488 -5.431 11.142 1.00 1.10 H new ATOM 189 N TRP A 21 3.550 -1.810 9.484 1.00 0.30 N ATOM 190 CA TRP A 21 4.287 -0.568 9.186 1.00 0.28 C ATOM 191 C TRP A 21 4.442 -0.404 7.674 1.00 0.26 C ATOM 192 O TRP A 21 5.024 0.551 7.167 1.00 0.40 O ATOM 193 CB TRP A 21 5.633 -0.644 9.868 1.00 0.37 C ATOM 194 CG TRP A 21 6.380 0.652 10.029 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.141 1.841 9.401 1.00 1.26 C ATOM 196 CD2 TRP A 21 7.484 0.884 10.908 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.033 2.790 9.831 1.00 1.47 N ATOM 198 CE2 TRP A 21 7.868 2.227 10.755 1.00 1.59 C ATOM 199 CE3 TRP A 21 8.189 0.081 11.809 1.00 2.49 C ATOM 200 CZ2 TRP A 21 8.924 2.787 11.472 1.00 2.36 C ATOM 201 CZ3 TRP A 21 9.234 0.637 12.519 1.00 3.35 C ATOM 202 CH2 TRP A 21 9.594 1.979 12.347 1.00 3.20 C ATOM 0 H TRP A 21 2.588 -1.652 9.785 1.00 0.30 H new ATOM 0 HA TRP A 21 3.742 0.300 9.557 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.490 -1.080 10.857 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.262 -1.332 9.304 1.00 0.37 H new ATOM 0 HD1 TRP A 21 5.363 2.010 8.672 1.00 1.26 H new ATOM 0 HE1 TRP A 21 7.068 3.759 9.513 1.00 1.47 H new ATOM 0 HE3 TRP A 21 7.921 -0.956 11.947 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 9.203 3.822 11.341 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 9.784 0.026 13.220 1.00 3.35 H new ATOM 0 HH2 TRP A 21 10.417 2.384 12.917 1.00 3.20 H new ATOM 213 N LYS A 22 3.866 -1.343 6.982 1.00 0.25 N ATOM 214 CA LYS A 22 4.009 -1.476 5.544 1.00 0.30 C ATOM 215 C LYS A 22 2.679 -1.313 4.810 1.00 0.32 C ATOM 216 O LYS A 22 1.624 -1.120 5.419 1.00 0.31 O ATOM 217 CB LYS A 22 4.570 -2.853 5.251 1.00 0.40 C ATOM 218 CG LYS A 22 4.068 -3.854 6.252 1.00 0.42 C ATOM 219 CD LYS A 22 4.187 -5.293 5.766 1.00 0.61 C ATOM 220 CE LYS A 22 3.500 -5.504 4.425 1.00 1.05 C ATOM 221 NZ LYS A 22 3.607 -6.914 3.971 1.00 1.39 N ATOM 0 H LYS A 22 3.270 -2.057 7.401 1.00 0.25 H new ATOM 0 HA LYS A 22 4.674 -0.687 5.192 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.284 -3.162 4.246 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.659 -2.821 5.276 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.627 -3.743 7.181 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.024 -3.639 6.481 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.240 -5.560 5.679 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.749 -5.962 6.506 1.00 0.61 H new ATOM 0 HE2 LYS A 22 2.449 -5.226 4.506 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.947 -4.846 3.679 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 3.717 -6.938 2.937 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 4.433 -7.361 4.417 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 2.746 -7.432 4.240 1.00 1.39 H new ATOM 235 N THR A 23 2.762 -1.416 3.494 1.00 0.43 N ATOM 236 CA THR A 23 1.631 -1.396 2.614 1.00 0.49 C ATOM 237 C THR A 23 1.673 -2.650 1.762 1.00 0.56 C ATOM 238 O THR A 23 2.680 -2.978 1.132 1.00 0.74 O ATOM 239 CB THR A 23 1.648 -0.151 1.721 1.00 0.69 C ATOM 240 OG1 THR A 23 2.814 -0.145 0.894 1.00 0.83 O ATOM 241 CG2 THR A 23 1.635 1.103 2.571 1.00 0.74 C ATOM 0 H THR A 23 3.651 -1.519 3.005 1.00 0.43 H new ATOM 0 HA THR A 23 0.714 -1.365 3.202 1.00 0.49 H new ATOM 0 HB THR A 23 0.760 -0.173 1.090 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.060 -1.067 0.669 1.00 0.83 H new ATOM 0 HG21 THR A 23 1.647 1.981 1.925 1.00 0.74 H new ATOM 0 HG22 THR A 23 0.735 1.117 3.185 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.514 1.115 3.216 1.00 0.74 H new ATOM 249 N ALA A 24 0.593 -3.367 1.805 1.00 0.52 N ATOM 250 CA ALA A 24 0.470 -4.641 1.119 1.00 0.64 C ATOM 251 C ALA A 24 -0.697 -4.624 0.153 1.00 0.47 C ATOM 252 O ALA A 24 -1.542 -3.740 0.215 1.00 0.34 O ATOM 253 CB ALA A 24 0.266 -5.743 2.130 1.00 0.84 C ATOM 0 H ALA A 24 -0.244 -3.092 2.320 1.00 0.52 H new ATOM 0 HA ALA A 24 1.386 -4.818 0.556 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.174 -6.698 1.613 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.119 -5.778 2.808 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.643 -5.550 2.700 1.00 0.84 H new ATOM 259 N ARG A 25 -0.735 -5.596 -0.743 1.00 0.55 N ATOM 260 CA ARG A 25 -1.866 -5.761 -1.626 1.00 0.43 C ATOM 261 C ARG A 25 -2.617 -7.032 -1.356 1.00 0.53 C ATOM 262 O ARG A 25 -2.050 -8.076 -1.033 1.00 0.70 O ATOM 263 CB ARG A 25 -1.468 -5.742 -3.086 1.00 0.47 C ATOM 264 CG ARG A 25 -0.331 -6.683 -3.422 1.00 1.25 C ATOM 265 CD ARG A 25 0.079 -6.525 -4.864 1.00 1.32 C ATOM 266 NE ARG A 25 0.978 -7.597 -5.295 1.00 1.83 N ATOM 267 CZ ARG A 25 1.549 -7.661 -6.496 1.00 2.11 C ATOM 268 NH1 ARG A 25 1.322 -6.711 -7.397 1.00 2.05 N ATOM 269 NH2 ARG A 25 2.349 -8.677 -6.794 1.00 2.82 N ATOM 0 H ARG A 25 0.009 -6.282 -0.874 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.512 -4.908 -1.420 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.335 -6.004 -3.693 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -1.181 -4.727 -3.361 1.00 0.47 H new ATOM 0 HG2 ARG A 25 0.520 -6.481 -2.772 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.637 -7.713 -3.236 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -0.809 -6.520 -5.496 1.00 1.32 H new ATOM 0 HD3 ARG A 25 0.571 -5.562 -4.998 1.00 1.32 H new ATOM 0 HE ARG A 25 1.180 -8.344 -4.631 1.00 1.83 H new ATOM 0 HH11 ARG A 25 0.708 -5.929 -7.170 1.00 2.05 H new ATOM 0 HH12 ARG A 25 1.762 -6.764 -8.316 1.00 2.05 H new ATOM 0 HH21 ARG A 25 2.525 -9.407 -6.104 1.00 2.82 H new ATOM 0 HH22 ARG A 25 2.788 -8.728 -7.713 1.00 2.82 H new ATOM 283 N ASP A 26 -3.904 -6.899 -1.483 1.00 0.53 N ATOM 284 CA ASP A 26 -4.808 -8.030 -1.468 1.00 0.71 C ATOM 285 C ASP A 26 -4.559 -8.817 -2.758 1.00 0.69 C ATOM 286 O ASP A 26 -4.004 -8.244 -3.694 1.00 0.61 O ATOM 287 CB ASP A 26 -6.255 -7.509 -1.395 1.00 0.85 C ATOM 288 CG ASP A 26 -7.245 -8.544 -0.907 1.00 1.23 C ATOM 289 OD1 ASP A 26 -7.307 -8.773 0.319 1.00 2.02 O ATOM 290 OD2 ASP A 26 -7.968 -9.131 -1.739 1.00 1.52 O ATOM 0 H ASP A 26 -4.368 -5.998 -1.601 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.644 -8.678 -0.607 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.289 -6.645 -0.732 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.559 -7.164 -2.383 1.00 0.85 H new ATOM 295 N PRO A 27 -4.904 -10.113 -2.846 1.00 0.85 N ATOM 296 CA PRO A 27 -4.712 -10.899 -4.082 1.00 0.94 C ATOM 297 C PRO A 27 -5.197 -10.188 -5.357 1.00 0.88 C ATOM 298 O PRO A 27 -4.746 -10.498 -6.460 1.00 0.96 O ATOM 299 CB PRO A 27 -5.554 -12.143 -3.819 1.00 1.17 C ATOM 300 CG PRO A 27 -5.476 -12.331 -2.344 1.00 1.32 C ATOM 301 CD PRO A 27 -5.424 -10.950 -1.748 1.00 1.03 C ATOM 0 HA PRO A 27 -3.656 -11.088 -4.273 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -6.584 -12.004 -4.149 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -5.162 -13.009 -4.352 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.341 -12.882 -1.975 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -4.592 -12.907 -2.071 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.410 -10.617 -1.423 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.772 -10.915 -0.875 1.00 1.03 H new ATOM 309 N GLU A 28 -6.090 -9.215 -5.202 1.00 0.80 N ATOM 310 CA GLU A 28 -6.603 -8.451 -6.335 1.00 0.83 C ATOM 311 C GLU A 28 -5.604 -7.387 -6.797 1.00 0.68 C ATOM 312 O GLU A 28 -5.852 -6.671 -7.767 1.00 0.75 O ATOM 313 CB GLU A 28 -7.920 -7.793 -5.940 1.00 0.95 C ATOM 314 CG GLU A 28 -7.903 -7.247 -4.523 1.00 0.92 C ATOM 315 CD GLU A 28 -9.204 -6.568 -4.147 1.00 1.13 C ATOM 316 OE1 GLU A 28 -10.158 -7.277 -3.771 1.00 1.39 O ATOM 317 OE2 GLU A 28 -9.289 -5.331 -4.236 1.00 1.32 O ATOM 0 H GLU A 28 -6.475 -8.936 -4.299 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.762 -9.136 -7.168 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.138 -6.982 -6.635 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.727 -8.520 -6.035 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.707 -8.062 -3.826 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.083 -6.536 -4.421 1.00 0.92 H new ATOM 324 N GLY A 29 -4.482 -7.286 -6.097 1.00 0.56 N ATOM 325 CA GLY A 29 -3.471 -6.304 -6.436 1.00 0.58 C ATOM 326 C GLY A 29 -3.768 -4.953 -5.827 1.00 0.52 C ATOM 327 O GLY A 29 -3.103 -3.963 -6.131 1.00 0.67 O ATOM 0 H GLY A 29 -4.253 -7.872 -5.294 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.498 -6.652 -6.090 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -3.408 -6.207 -7.520 1.00 0.58 H new ATOM 331 N LYS A 30 -4.744 -4.925 -4.934 1.00 0.43 N ATOM 332 CA LYS A 30 -5.192 -3.678 -4.340 1.00 0.50 C ATOM 333 C LYS A 30 -4.484 -3.454 -3.024 1.00 0.41 C ATOM 334 O LYS A 30 -4.476 -4.312 -2.144 1.00 0.38 O ATOM 335 CB LYS A 30 -6.710 -3.674 -4.152 1.00 0.66 C ATOM 336 CG LYS A 30 -7.253 -2.398 -3.531 1.00 1.36 C ATOM 337 CD LYS A 30 -6.905 -1.170 -4.360 1.00 1.78 C ATOM 338 CE LYS A 30 -7.497 0.091 -3.751 1.00 2.43 C ATOM 339 NZ LYS A 30 -8.981 0.075 -3.784 1.00 3.08 N ATOM 0 H LYS A 30 -5.241 -5.753 -4.605 1.00 0.43 H new ATOM 0 HA LYS A 30 -4.943 -2.860 -5.016 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.186 -3.825 -5.121 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -6.990 -4.519 -3.524 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -8.336 -2.475 -3.433 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -6.849 -2.283 -2.525 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -5.822 -1.070 -4.429 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -7.279 -1.296 -5.376 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -7.157 0.191 -2.720 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -7.131 0.963 -4.293 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -9.343 1.026 -3.569 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.304 -0.213 -4.730 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -9.337 -0.599 -3.076 1.00 3.08 H new ATOM 353 N ILE A 31 -3.900 -2.287 -2.910 1.00 0.47 N ATOM 354 CA ILE A 31 -2.978 -1.989 -1.845 1.00 0.42 C ATOM 355 C ILE A 31 -3.667 -1.330 -0.658 1.00 0.44 C ATOM 356 O ILE A 31 -4.602 -0.541 -0.807 1.00 0.58 O ATOM 357 CB ILE A 31 -1.841 -1.124 -2.405 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.675 -1.033 -1.415 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.361 0.249 -2.802 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.775 0.107 -0.446 1.00 0.49 C ATOM 0 H ILE A 31 -4.052 -1.514 -3.557 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.563 -2.921 -1.461 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.455 -1.602 -3.305 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.616 -1.966 -0.855 1.00 0.51 H new ATOM 0 HG13 ILE A 31 0.255 -0.938 -1.975 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -1.541 0.848 -3.197 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.131 0.140 -3.566 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -2.784 0.744 -1.928 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.090 0.097 0.218 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -0.802 1.049 -0.994 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.686 0.004 0.144 1.00 0.49 H new ATOM 372 N TYR A 32 -3.164 -1.670 0.514 1.00 0.38 N ATOM 373 CA TYR A 32 -3.711 -1.243 1.783 1.00 0.45 C ATOM 374 C TYR A 32 -2.563 -1.166 2.758 1.00 0.39 C ATOM 375 O TYR A 32 -1.584 -1.901 2.628 1.00 0.41 O ATOM 376 CB TYR A 32 -4.800 -2.203 2.286 1.00 0.57 C ATOM 377 CG TYR A 32 -6.074 -2.124 1.480 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.891 -1.006 1.561 1.00 2.19 C ATOM 379 CD2 TYR A 32 -6.445 -3.149 0.620 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.046 -0.911 0.813 1.00 3.16 C ATOM 381 CE2 TYR A 32 -7.596 -3.059 -0.137 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.391 -1.940 -0.035 1.00 3.15 C ATOM 383 OH TYR A 32 -9.532 -1.843 -0.791 1.00 4.14 O ATOM 0 H TYR A 32 -2.342 -2.267 0.609 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.193 -0.271 1.675 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -4.419 -3.224 2.255 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -5.022 -1.978 3.329 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.618 -0.196 2.221 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -5.824 -4.029 0.542 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.675 -0.037 0.892 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -7.871 -3.862 -0.805 1.00 2.20 H new ATOM 0 HH TYR A 32 -9.632 -2.651 -1.337 1.00 4.14 H new ATOM 393 N TYR A 33 -2.668 -0.297 3.726 1.00 0.39 N ATOM 394 CA TYR A 33 -1.545 0.103 4.482 1.00 0.35 C ATOM 395 C TYR A 33 -1.831 -0.125 5.948 1.00 0.35 C ATOM 396 O TYR A 33 -2.921 0.180 6.421 1.00 0.52 O ATOM 397 CB TYR A 33 -1.327 1.584 4.195 1.00 0.46 C ATOM 398 CG TYR A 33 -2.513 2.242 3.506 1.00 1.36 C ATOM 399 CD1 TYR A 33 -3.691 2.485 4.195 1.00 2.20 C ATOM 400 CD2 TYR A 33 -2.443 2.639 2.174 1.00 1.95 C ATOM 401 CE1 TYR A 33 -4.764 3.100 3.577 1.00 3.32 C ATOM 402 CE2 TYR A 33 -3.509 3.260 1.555 1.00 3.01 C ATOM 403 CZ TYR A 33 -4.701 3.407 2.238 1.00 3.65 C ATOM 404 OH TYR A 33 -5.731 4.115 1.641 1.00 4.80 O ATOM 0 H TYR A 33 -3.544 0.147 4.002 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.653 -0.466 4.221 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.126 2.103 5.132 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -0.442 1.700 3.570 1.00 0.46 H new ATOM 0 HD1 TYR A 33 -3.772 2.189 5.231 1.00 2.20 H new ATOM 0 HD2 TYR A 33 -1.537 2.458 1.614 1.00 1.95 H new ATOM 0 HE1 TYR A 33 -5.651 3.339 4.145 1.00 3.32 H new ATOM 0 HE2 TYR A 33 -3.412 3.628 0.544 1.00 3.01 H new ATOM 0 HH TYR A 33 -6.146 4.708 2.302 1.00 4.80 H new ATOM 414 N TYR A 34 -0.866 -0.642 6.665 1.00 0.31 N ATOM 415 CA TYR A 34 -1.036 -0.890 8.089 1.00 0.39 C ATOM 416 C TYR A 34 0.248 -0.561 8.823 1.00 0.28 C ATOM 417 O TYR A 34 1.318 -0.959 8.395 1.00 0.42 O ATOM 418 CB TYR A 34 -1.392 -2.360 8.356 1.00 0.68 C ATOM 419 CG TYR A 34 -2.414 -2.952 7.416 1.00 0.95 C ATOM 420 CD1 TYR A 34 -3.773 -2.786 7.653 1.00 1.52 C ATOM 421 CD2 TYR A 34 -2.025 -3.661 6.288 1.00 1.05 C ATOM 422 CE1 TYR A 34 -4.716 -3.308 6.794 1.00 1.98 C ATOM 423 CE2 TYR A 34 -2.963 -4.188 5.425 1.00 1.42 C ATOM 424 CZ TYR A 34 -4.280 -4.072 5.694 1.00 1.86 C ATOM 425 OH TYR A 34 -5.241 -4.527 4.819 1.00 2.36 O ATOM 0 H TYR A 34 0.048 -0.902 6.294 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.849 -0.257 8.445 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -0.480 -2.955 8.298 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -1.766 -2.448 9.376 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -4.096 -2.238 8.526 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -0.974 -3.802 6.083 1.00 1.05 H new ATOM 0 HE1 TYR A 34 -5.769 -3.135 6.961 1.00 1.98 H new ATOM 0 HE2 TYR A 34 -2.641 -4.697 4.528 1.00 1.42 H new ATOM 0 HH TYR A 34 -4.814 -5.040 4.102 1.00 2.36 H new ATOM 435 N HIS A 35 0.151 0.165 9.926 1.00 0.29 N ATOM 436 CA HIS A 35 1.331 0.486 10.707 1.00 0.36 C ATOM 437 C HIS A 35 1.306 -0.244 12.043 1.00 0.37 C ATOM 438 O HIS A 35 0.279 -0.285 12.722 1.00 0.38 O ATOM 439 CB HIS A 35 1.493 2.002 10.875 1.00 0.56 C ATOM 440 CG HIS A 35 2.076 2.688 9.664 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.612 2.481 8.380 1.00 1.43 N ATOM 442 CD2 HIS A 35 3.104 3.567 9.544 1.00 1.51 C ATOM 443 CE1 HIS A 35 2.324 3.198 7.528 1.00 1.86 C ATOM 444 NE2 HIS A 35 3.234 3.867 8.208 1.00 1.93 N ATOM 0 H HIS A 35 -0.723 0.539 10.296 1.00 0.29 H new ATOM 0 HA HIS A 35 2.209 0.137 10.163 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.520 2.440 11.096 1.00 0.56 H new ATOM 0 HB3 HIS A 35 2.133 2.197 11.735 1.00 0.56 H new ATOM 0 HD2 HIS A 35 3.708 3.958 10.349 1.00 1.51 H new ATOM 0 HE1 HIS A 35 2.184 3.230 6.458 1.00 1.86 H new ATOM 0 HE2 HIS A 35 3.923 4.504 7.808 1.00 1.93 H new ATOM 453 N VAL A 36 2.452 -0.830 12.385 1.00 0.45 N ATOM 454 CA VAL A 36 2.569 -1.830 13.459 1.00 0.57 C ATOM 455 C VAL A 36 1.906 -1.431 14.783 1.00 0.68 C ATOM 456 O VAL A 36 1.325 -2.282 15.453 1.00 0.77 O ATOM 457 CB VAL A 36 4.046 -2.185 13.752 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.143 -3.469 14.564 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.868 -2.293 12.471 1.00 0.66 C ATOM 0 H VAL A 36 3.338 -0.626 11.923 1.00 0.45 H new ATOM 0 HA VAL A 36 2.031 -2.693 13.066 1.00 0.57 H new ATOM 0 HB VAL A 36 4.465 -1.370 14.342 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.191 -3.699 14.758 1.00 1.02 H new ATOM 0 HG12 VAL A 36 3.618 -3.341 15.511 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.689 -4.288 14.006 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.899 -2.544 12.720 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.449 -3.072 11.834 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.844 -1.340 11.942 1.00 0.66 H new ATOM 469 N ILE A 37 1.946 -0.153 15.124 1.00 0.71 N ATOM 470 CA ILE A 37 1.607 0.299 16.481 1.00 0.86 C ATOM 471 C ILE A 37 0.218 -0.148 16.936 1.00 0.81 C ATOM 472 O ILE A 37 0.067 -0.751 18.000 1.00 0.96 O ATOM 473 CB ILE A 37 1.672 1.842 16.613 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.974 2.561 15.439 1.00 0.85 C ATOM 475 CG2 ILE A 37 3.115 2.306 16.753 1.00 1.15 C ATOM 476 CD1 ILE A 37 1.832 2.726 14.197 1.00 1.13 C ATOM 0 H ILE A 37 2.209 0.597 14.485 1.00 0.71 H new ATOM 0 HA ILE A 37 2.358 -0.168 17.119 1.00 0.86 H new ATOM 0 HB ILE A 37 1.127 2.112 17.518 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.076 2.005 15.172 1.00 0.85 H new ATOM 0 HG13 ILE A 37 0.651 3.546 15.775 1.00 0.85 H new ATOM 0 HG21 ILE A 37 3.141 3.392 16.844 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.557 1.856 17.642 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.682 2.002 15.873 1.00 1.15 H new ATOM 0 HD11 ILE A 37 1.260 3.241 13.425 1.00 1.13 H new ATOM 0 HD12 ILE A 37 2.719 3.311 14.442 1.00 1.13 H new ATOM 0 HD13 ILE A 37 2.134 1.745 13.831 1.00 1.13 H new ATOM 488 N THR A 38 -0.778 0.139 16.130 1.00 0.66 N ATOM 489 CA THR A 38 -2.151 -0.189 16.449 1.00 0.68 C ATOM 490 C THR A 38 -2.647 -1.241 15.479 1.00 0.66 C ATOM 491 O THR A 38 -3.791 -1.692 15.556 1.00 0.76 O ATOM 492 CB THR A 38 -3.048 1.059 16.353 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.297 2.219 16.730 1.00 1.11 O ATOM 494 CG2 THR A 38 -4.268 0.929 17.255 1.00 1.09 C ATOM 0 H THR A 38 -0.660 0.608 15.232 1.00 0.66 H new ATOM 0 HA THR A 38 -2.194 -0.568 17.470 1.00 0.68 H new ATOM 0 HB THR A 38 -3.391 1.155 15.323 1.00 0.72 H new ATOM 0 HG1 THR A 38 -2.868 3.013 16.667 1.00 1.11 H new ATOM 0 HG21 THR A 38 -4.883 1.825 17.167 1.00 1.09 H new ATOM 0 HG22 THR A 38 -4.851 0.058 16.956 1.00 1.09 H new ATOM 0 HG23 THR A 38 -3.945 0.811 18.289 1.00 1.09 H new ATOM 502 N ARG A 39 -1.750 -1.622 14.554 1.00 0.61 N ATOM 503 CA ARG A 39 -2.112 -2.441 13.399 1.00 0.71 C ATOM 504 C ARG A 39 -3.102 -1.637 12.570 1.00 0.71 C ATOM 505 O ARG A 39 -3.967 -2.160 11.871 1.00 0.92 O ATOM 506 CB ARG A 39 -2.678 -3.779 13.868 1.00 0.96 C ATOM 507 CG ARG A 39 -1.909 -4.320 15.061 1.00 1.07 C ATOM 508 CD ARG A 39 -0.534 -4.839 14.673 1.00 1.47 C ATOM 509 NE ARG A 39 -0.600 -5.988 13.776 1.00 2.18 N ATOM 510 CZ ARG A 39 -0.083 -7.182 14.063 1.00 2.79 C ATOM 511 NH1 ARG A 39 0.484 -7.397 15.245 1.00 2.77 N ATOM 512 NH2 ARG A 39 -0.137 -8.163 13.176 1.00 3.79 N ATOM 0 H ARG A 39 -0.762 -1.370 14.590 1.00 0.61 H new ATOM 0 HA ARG A 39 -1.246 -2.679 12.781 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -3.728 -3.658 14.135 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.638 -4.499 13.051 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -1.801 -3.533 15.808 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -2.481 -5.124 15.525 1.00 1.07 H new ATOM 0 HD2 ARG A 39 0.030 -4.039 14.192 1.00 1.47 H new ATOM 0 HD3 ARG A 39 0.013 -5.117 15.574 1.00 1.47 H new ATOM 0 HE ARG A 39 -1.069 -5.870 12.878 1.00 2.18 H new ATOM 0 HH11 ARG A 39 0.524 -6.647 15.935 1.00 2.77 H new ATOM 0 HH12 ARG A 39 0.879 -8.312 15.462 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -0.576 -8.006 12.269 1.00 3.79 H new ATOM 0 HH22 ARG A 39 0.260 -9.075 13.400 1.00 3.79 H new ATOM 526 N GLN A 40 -2.909 -0.332 12.690 1.00 0.58 N ATOM 527 CA GLN A 40 -3.763 0.690 12.127 1.00 0.73 C ATOM 528 C GLN A 40 -3.592 0.868 10.651 1.00 0.81 C ATOM 529 O GLN A 40 -2.580 0.503 10.066 1.00 0.69 O ATOM 530 CB GLN A 40 -3.536 2.029 12.828 1.00 0.75 C ATOM 531 CG GLN A 40 -2.083 2.341 13.077 1.00 0.66 C ATOM 532 CD GLN A 40 -1.550 3.369 12.113 1.00 0.83 C ATOM 533 OE1 GLN A 40 -2.198 3.461 10.979 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -0.598 4.093 12.399 1.00 0.92 N flip ATOM 0 H GLN A 40 -2.118 0.055 13.205 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.784 0.345 12.292 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -3.971 2.825 12.223 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.067 2.026 13.780 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -1.960 2.704 14.097 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.497 1.426 12.991 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -0.125 3.983 13.296 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -0.281 4.804 11.739 1.00 0.92 H new ATOM 543 N THR A 41 -4.621 1.443 10.089 1.00 1.04 N ATOM 544 CA THR A 41 -4.672 1.806 8.690 1.00 1.19 C ATOM 545 C THR A 41 -4.573 3.327 8.566 1.00 1.50 C ATOM 546 O THR A 41 -5.067 4.049 9.434 1.00 1.70 O ATOM 547 CB THR A 41 -5.998 1.346 8.088 1.00 1.56 C ATOM 548 OG1 THR A 41 -6.420 0.121 8.708 1.00 1.60 O ATOM 549 CG2 THR A 41 -5.843 1.130 6.602 1.00 1.56 C ATOM 0 H THR A 41 -5.471 1.680 10.601 1.00 1.04 H new ATOM 0 HA THR A 41 -3.846 1.330 8.161 1.00 1.19 H new ATOM 0 HB THR A 41 -6.749 2.116 8.264 1.00 1.56 H new ATOM 0 HG1 THR A 41 -7.272 -0.167 8.318 1.00 1.60 H new ATOM 0 HG21 THR A 41 -6.793 0.802 6.181 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.539 2.063 6.128 1.00 1.56 H new ATOM 0 HG23 THR A 41 -5.084 0.368 6.422 1.00 1.56 H new ATOM 557 N GLN A 42 -3.922 3.824 7.519 1.00 1.61 N ATOM 558 CA GLN A 42 -3.600 5.245 7.453 1.00 2.03 C ATOM 559 C GLN A 42 -4.222 5.922 6.240 1.00 2.31 C ATOM 560 O GLN A 42 -4.869 5.291 5.412 1.00 2.17 O ATOM 561 CB GLN A 42 -2.079 5.480 7.401 1.00 1.99 C ATOM 562 CG GLN A 42 -1.243 4.580 8.296 1.00 1.87 C ATOM 563 CD GLN A 42 -1.299 3.133 7.865 1.00 1.29 C ATOM 564 OE1 GLN A 42 -1.545 2.914 6.593 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -1.131 2.231 8.668 1.00 0.99 N flip ATOM 0 H GLN A 42 -3.612 3.275 6.717 1.00 1.61 H new ATOM 0 HA GLN A 42 -4.015 5.681 8.362 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -1.745 5.350 6.372 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -1.880 6.517 7.672 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -0.208 4.921 8.285 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -1.595 4.665 9.324 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -0.942 2.448 9.647 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -1.179 1.259 8.361 1.00 0.99 H new ATOM 574 N TRP A 43 -4.049 7.234 6.194 1.00 2.83 N ATOM 575 CA TRP A 43 -4.408 8.043 5.040 1.00 3.22 C ATOM 576 C TRP A 43 -3.301 8.022 3.987 1.00 3.14 C ATOM 577 O TRP A 43 -3.481 8.484 2.860 1.00 3.36 O ATOM 578 CB TRP A 43 -4.618 9.477 5.481 1.00 3.86 C ATOM 579 CG TRP A 43 -6.033 9.806 5.827 1.00 4.23 C ATOM 580 CD1 TRP A 43 -6.597 9.796 7.071 1.00 4.68 C ATOM 581 CD2 TRP A 43 -7.072 10.184 4.919 1.00 4.55 C ATOM 582 NE1 TRP A 43 -7.919 10.154 6.993 1.00 5.03 N ATOM 583 CE2 TRP A 43 -8.236 10.395 5.682 1.00 4.98 C ATOM 584 CE3 TRP A 43 -7.129 10.368 3.533 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -9.442 10.780 5.104 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -8.328 10.750 2.962 1.00 5.64 C ATOM 587 CH2 TRP A 43 -9.470 10.953 3.745 1.00 5.89 C ATOM 0 H TRP A 43 -3.652 7.772 6.964 1.00 2.83 H new ATOM 0 HA TRP A 43 -5.319 7.631 4.607 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -3.987 9.676 6.348 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -4.285 10.143 4.685 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -6.078 9.543 7.983 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -8.561 10.229 7.782 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -6.252 10.214 2.921 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -10.325 10.937 5.706 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -8.385 10.894 1.893 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -10.392 11.252 3.269 1.00 5.89 H new ATOM 598 N ASP A 44 -2.152 7.529 4.411 1.00 2.95 N ATOM 599 CA ASP A 44 -0.949 7.412 3.608 1.00 3.01 C ATOM 600 C ASP A 44 -1.197 6.768 2.228 1.00 2.38 C ATOM 601 O ASP A 44 -2.219 6.118 1.996 1.00 1.93 O ATOM 602 CB ASP A 44 0.067 6.613 4.428 1.00 3.23 C ATOM 603 CG ASP A 44 -0.218 5.125 4.480 1.00 3.54 C ATOM 604 OD1 ASP A 44 -1.395 4.748 4.637 1.00 3.97 O ATOM 605 OD2 ASP A 44 0.729 4.334 4.305 1.00 3.59 O ATOM 0 H ASP A 44 -2.026 7.185 5.363 1.00 2.95 H new ATOM 0 HA ASP A 44 -0.571 8.409 3.382 1.00 3.01 H new ATOM 0 HB2 ASP A 44 1.061 6.768 4.007 1.00 3.23 H new ATOM 0 HB3 ASP A 44 0.087 7.005 5.445 1.00 3.23 H new ATOM 610 N PRO A 45 -0.242 6.960 1.293 1.00 2.70 N ATOM 611 CA PRO A 45 -0.422 6.649 -0.137 1.00 2.44 C ATOM 612 C PRO A 45 -0.672 5.175 -0.456 1.00 1.68 C ATOM 613 O PRO A 45 0.154 4.306 -0.172 1.00 2.18 O ATOM 614 CB PRO A 45 0.902 7.092 -0.770 1.00 3.51 C ATOM 615 CG PRO A 45 1.879 7.058 0.348 1.00 4.20 C ATOM 616 CD PRO A 45 1.110 7.484 1.559 1.00 3.68 C ATOM 0 HA PRO A 45 -1.313 7.152 -0.514 1.00 2.44 H new ATOM 0 HB2 PRO A 45 1.199 6.423 -1.577 1.00 3.51 H new ATOM 0 HB3 PRO A 45 0.823 8.092 -1.197 1.00 3.51 H new ATOM 0 HG2 PRO A 45 2.294 6.058 0.477 1.00 4.20 H new ATOM 0 HG3 PRO A 45 2.717 7.729 0.158 1.00 4.20 H new ATOM 0 HD2 PRO A 45 1.532 7.066 2.473 1.00 3.68 H new ATOM 0 HD3 PRO A 45 1.107 8.568 1.675 1.00 3.68 H new ATOM 624 N PRO A 46 -1.817 4.886 -1.087 1.00 1.32 N ATOM 625 CA PRO A 46 -2.115 3.566 -1.625 1.00 1.46 C ATOM 626 C PRO A 46 -1.427 3.371 -2.968 1.00 1.11 C ATOM 627 O PRO A 46 -1.929 3.833 -3.993 1.00 1.33 O ATOM 628 CB PRO A 46 -3.638 3.584 -1.826 1.00 2.51 C ATOM 629 CG PRO A 46 -4.112 4.906 -1.314 1.00 2.77 C ATOM 630 CD PRO A 46 -2.920 5.817 -1.318 1.00 2.16 C ATOM 0 HA PRO A 46 -1.775 2.763 -0.971 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -3.893 3.460 -2.879 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -4.112 2.765 -1.285 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -4.907 5.304 -1.945 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -4.522 4.808 -0.309 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -2.815 6.345 -2.266 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -2.984 6.574 -0.536 1.00 2.16 H new ATOM 638 N THR A 47 -0.287 2.686 -2.989 1.00 0.89 N ATOM 639 CA THR A 47 0.472 2.601 -4.237 1.00 1.13 C ATOM 640 C THR A 47 1.563 1.531 -4.221 1.00 1.14 C ATOM 641 O THR A 47 2.488 1.568 -5.028 1.00 1.87 O ATOM 642 CB THR A 47 1.066 3.982 -4.586 1.00 1.77 C ATOM 643 OG1 THR A 47 1.853 3.936 -5.785 1.00 2.46 O ATOM 644 CG2 THR A 47 1.893 4.446 -3.426 1.00 2.43 C ATOM 0 H THR A 47 0.121 2.199 -2.191 1.00 0.89 H new ATOM 0 HA THR A 47 -0.232 2.294 -5.011 1.00 1.13 H new ATOM 0 HB THR A 47 0.253 4.683 -4.773 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.525 3.226 -5.708 1.00 2.46 H new ATOM 0 HG21 THR A 47 2.323 5.422 -3.653 1.00 2.43 H new ATOM 0 HG22 THR A 47 1.264 4.523 -2.539 1.00 2.43 H new ATOM 0 HG23 THR A 47 2.695 3.731 -3.241 1.00 2.43 H new ATOM 652 N TRP A 48 1.397 0.563 -3.335 1.00 1.17 N ATOM 653 CA TRP A 48 2.273 -0.606 -3.225 1.00 1.56 C ATOM 654 C TRP A 48 3.689 -0.268 -2.752 1.00 1.48 C ATOM 655 O TRP A 48 4.245 -0.941 -1.888 1.00 2.04 O ATOM 656 CB TRP A 48 2.246 -1.313 -4.562 1.00 2.04 C ATOM 657 CG TRP A 48 3.104 -2.541 -4.666 1.00 2.58 C ATOM 658 CD1 TRP A 48 4.014 -2.824 -5.642 1.00 3.01 C ATOM 659 CD2 TRP A 48 3.114 -3.661 -3.769 1.00 3.21 C ATOM 660 NE1 TRP A 48 4.587 -4.051 -5.408 1.00 3.46 N ATOM 661 CE2 TRP A 48 4.056 -4.581 -4.262 1.00 3.56 C ATOM 662 CE3 TRP A 48 2.423 -3.972 -2.595 1.00 3.92 C ATOM 663 CZ2 TRP A 48 4.322 -5.790 -3.625 1.00 4.28 C ATOM 664 CZ3 TRP A 48 2.687 -5.174 -1.963 1.00 4.82 C ATOM 665 CH2 TRP A 48 3.631 -6.069 -2.480 1.00 4.88 C ATOM 0 H TRP A 48 0.636 0.562 -2.656 1.00 1.17 H new ATOM 0 HA TRP A 48 1.901 -1.269 -2.444 1.00 1.56 H new ATOM 0 HB2 TRP A 48 1.216 -1.592 -4.784 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.558 -0.607 -5.332 1.00 2.04 H new ATOM 0 HD1 TRP A 48 4.249 -2.179 -6.476 1.00 3.01 H new ATOM 0 HE1 TRP A 48 5.294 -4.496 -5.994 1.00 3.46 H new ATOM 0 HE3 TRP A 48 1.695 -3.286 -2.188 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 5.049 -6.483 -4.022 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 2.156 -5.426 -1.057 1.00 4.82 H new ATOM 0 HH2 TRP A 48 3.817 -6.999 -1.963 1.00 4.88 H new ATOM 676 N GLU A 49 4.253 0.760 -3.322 1.00 1.05 N ATOM 677 CA GLU A 49 5.507 1.295 -2.880 1.00 1.17 C ATOM 678 C GLU A 49 5.266 2.317 -1.786 1.00 1.71 C ATOM 679 O GLU A 49 4.246 3.008 -1.791 1.00 2.32 O ATOM 680 CB GLU A 49 6.283 1.877 -4.043 1.00 1.18 C ATOM 681 CG GLU A 49 5.400 2.496 -5.084 1.00 1.62 C ATOM 682 CD GLU A 49 6.149 2.879 -6.341 1.00 2.47 C ATOM 683 OE1 GLU A 49 6.502 1.973 -7.128 1.00 2.83 O ATOM 684 OE2 GLU A 49 6.398 4.083 -6.548 1.00 3.23 O ATOM 0 H GLU A 49 3.848 1.255 -4.117 1.00 1.05 H new ATOM 0 HA GLU A 49 6.117 0.493 -2.465 1.00 1.17 H new ATOM 0 HB2 GLU A 49 6.977 2.629 -3.669 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.882 1.091 -4.503 1.00 1.18 H new ATOM 0 HG2 GLU A 49 4.604 1.797 -5.340 1.00 1.62 H new ATOM 0 HG3 GLU A 49 4.923 3.383 -4.667 1.00 1.62 H new