USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.23 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.7) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0472 USER MOD Single : A 36 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.018) USER MOD Single : A 40 THR OG1 : rot -150:sc= -0.172 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0701 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.214 F(o=-1.9,f=-0.21) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.9 K(o=1.9,f=-5.4!) USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00145 USER MOD Single : A 58 GLN : amide:sc=-0.00218 K(o=-0.0022,f=-0.54) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.426 X(o=-0.43,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 0.657 -0.066 -3.784 1.00 4.33 N ATOM 19 CA GLY A 20 0.994 -1.003 -4.839 1.00 40.34 C ATOM 20 C GLY A 20 -0.134 -1.184 -5.835 1.00 74.21 C ATOM 21 O GLY A 20 -0.515 -0.243 -6.532 1.00 12.02 O ATOM 0 HA2 GLY A 20 1.884 -0.652 -5.362 1.00 40.34 H new ATOM 0 HA3 GLY A 20 1.243 -1.968 -4.398 1.00 40.34 H new ATOM 25 N CYS A 21 -0.670 -2.398 -5.905 1.00 33.23 N ATOM 26 CA CYS A 21 -1.760 -2.702 -6.824 1.00 15.31 C ATOM 27 C CYS A 21 -2.879 -3.456 -6.111 1.00 21.40 C ATOM 28 O CYS A 21 -2.624 -4.352 -5.305 1.00 61.11 O ATOM 29 CB CYS A 21 -1.245 -3.527 -8.004 1.00 71.34 C ATOM 30 SG CYS A 21 -0.434 -2.541 -9.304 1.00 34.12 S ATOM 0 H CYS A 21 -0.367 -3.188 -5.335 1.00 33.23 H new ATOM 0 HA CYS A 21 -2.161 -1.759 -7.196 1.00 15.31 H new ATOM 0 HB2 CYS A 21 -0.539 -4.270 -7.633 1.00 71.34 H new ATOM 0 HB3 CYS A 21 -2.080 -4.072 -8.444 1.00 71.34 H new ATOM 35 N THR A 22 -4.120 -3.088 -6.413 1.00 71.45 N ATOM 36 CA THR A 22 -5.278 -3.729 -5.802 1.00 43.20 C ATOM 37 C THR A 22 -6.291 -4.156 -6.858 1.00 11.04 C ATOM 38 O THR A 22 -6.541 -3.432 -7.821 1.00 41.43 O ATOM 39 CB THR A 22 -5.969 -2.794 -4.792 1.00 2.41 C ATOM 40 OG1 THR A 22 -5.877 -1.436 -5.238 1.00 64.25 O ATOM 41 CG2 THR A 22 -5.337 -2.923 -3.414 1.00 61.52 C ATOM 0 H THR A 22 -4.349 -2.349 -7.078 1.00 71.45 H new ATOM 0 HA THR A 22 -4.911 -4.611 -5.277 1.00 43.20 H new ATOM 0 HB THR A 22 -7.018 -3.083 -4.723 1.00 2.41 H new ATOM 0 HG1 THR A 22 -6.320 -0.848 -4.591 1.00 64.25 H new ATOM 0 HG21 THR A 22 -5.842 -2.253 -2.718 1.00 61.52 H new ATOM 0 HG22 THR A 22 -5.434 -3.951 -3.064 1.00 61.52 H new ATOM 0 HG23 THR A 22 -4.281 -2.658 -3.472 1.00 61.52 H new ATOM 49 N TYR A 23 -6.873 -5.335 -6.669 1.00 64.35 N ATOM 50 CA TYR A 23 -7.858 -5.860 -7.607 1.00 54.41 C ATOM 51 C TYR A 23 -9.229 -5.976 -6.948 1.00 14.21 C ATOM 52 O TYR A 23 -9.339 -6.316 -5.769 1.00 61.44 O ATOM 53 CB TYR A 23 -7.416 -7.226 -8.134 1.00 11.11 C ATOM 54 CG TYR A 23 -8.467 -7.922 -8.969 1.00 62.00 C ATOM 55 CD1 TYR A 23 -9.392 -8.778 -8.384 1.00 63.42 C ATOM 56 CD2 TYR A 23 -8.534 -7.724 -10.343 1.00 32.45 C ATOM 57 CE1 TYR A 23 -10.353 -9.417 -9.143 1.00 71.32 C ATOM 58 CE2 TYR A 23 -9.493 -8.358 -11.109 1.00 51.21 C ATOM 59 CZ TYR A 23 -10.400 -9.203 -10.505 1.00 70.40 C ATOM 60 OH TYR A 23 -11.356 -9.837 -11.265 1.00 62.44 O ATOM 0 H TYR A 23 -6.680 -5.945 -5.875 1.00 64.35 H new ATOM 0 HA TYR A 23 -7.933 -5.164 -8.442 1.00 54.41 H new ATOM 0 HB2 TYR A 23 -6.513 -7.101 -8.732 1.00 11.11 H new ATOM 0 HB3 TYR A 23 -7.153 -7.864 -7.290 1.00 11.11 H new ATOM 0 HD1 TYR A 23 -9.359 -8.947 -7.318 1.00 63.42 H new ATOM 0 HD2 TYR A 23 -7.825 -7.064 -10.820 1.00 32.45 H new ATOM 0 HE1 TYR A 23 -11.064 -10.080 -8.673 1.00 71.32 H new ATOM 0 HE2 TYR A 23 -9.532 -8.193 -12.176 1.00 51.21 H new ATOM 0 HH TYR A 23 -11.252 -9.578 -12.204 1.00 62.44 H new ATOM 70 N THR A 24 -10.275 -5.691 -7.718 1.00 11.53 N ATOM 71 CA THR A 24 -11.640 -5.762 -7.211 1.00 4.14 C ATOM 72 C THR A 24 -12.312 -7.066 -7.624 1.00 54.32 C ATOM 73 O THR A 24 -12.581 -7.289 -8.805 1.00 11.10 O ATOM 74 CB THR A 24 -12.488 -4.578 -7.712 1.00 61.01 C ATOM 75 OG1 THR A 24 -11.842 -3.341 -7.389 1.00 73.35 O ATOM 76 CG2 THR A 24 -13.877 -4.607 -7.093 1.00 72.21 C ATOM 0 H THR A 24 -10.203 -5.409 -8.695 1.00 11.53 H new ATOM 0 HA THR A 24 -11.576 -5.718 -6.124 1.00 4.14 H new ATOM 0 HB THR A 24 -12.588 -4.664 -8.794 1.00 61.01 H new ATOM 0 HG1 THR A 24 -12.387 -2.593 -7.712 1.00 73.35 H new ATOM 0 HG21 THR A 24 -14.457 -3.761 -7.462 1.00 72.21 H new ATOM 0 HG22 THR A 24 -14.377 -5.537 -7.365 1.00 72.21 H new ATOM 0 HG23 THR A 24 -13.793 -4.544 -6.008 1.00 72.21 H new ATOM 84 N ILE A 25 -12.583 -7.923 -6.646 1.00 4.14 N ATOM 85 CA ILE A 25 -13.226 -9.204 -6.909 1.00 71.00 C ATOM 86 C ILE A 25 -14.732 -9.038 -7.079 1.00 14.04 C ATOM 87 O ILE A 25 -15.457 -8.833 -6.105 1.00 70.13 O ATOM 88 CB ILE A 25 -12.956 -10.213 -5.777 1.00 14.21 C ATOM 89 CG1 ILE A 25 -11.463 -10.252 -5.444 1.00 75.34 C ATOM 90 CG2 ILE A 25 -13.454 -11.596 -6.170 1.00 42.32 C ATOM 91 CD1 ILE A 25 -11.119 -11.211 -4.326 1.00 44.22 C ATOM 0 H ILE A 25 -12.367 -7.753 -5.664 1.00 4.14 H new ATOM 0 HA ILE A 25 -12.798 -9.588 -7.835 1.00 71.00 H new ATOM 0 HB ILE A 25 -13.499 -9.893 -4.888 1.00 14.21 H new ATOM 0 HG12 ILE A 25 -10.907 -10.534 -6.338 1.00 75.34 H new ATOM 0 HG13 ILE A 25 -11.134 -9.250 -5.167 1.00 75.34 H new ATOM 0 HG21 ILE A 25 -13.256 -12.298 -5.360 1.00 42.32 H new ATOM 0 HG22 ILE A 25 -14.526 -11.556 -6.361 1.00 42.32 H new ATOM 0 HG23 ILE A 25 -12.937 -11.927 -7.071 1.00 42.32 H new ATOM 0 HD11 ILE A 25 -10.045 -11.187 -4.144 1.00 44.22 H new ATOM 0 HD12 ILE A 25 -11.648 -10.917 -3.419 1.00 44.22 H new ATOM 0 HD13 ILE A 25 -11.416 -12.221 -4.608 1.00 44.22 H new ATOM 103 N GLN A 26 -15.196 -9.130 -8.321 1.00 12.42 N ATOM 104 CA GLN A 26 -16.617 -8.991 -8.617 1.00 40.45 C ATOM 105 C GLN A 26 -17.261 -10.354 -8.846 1.00 14.14 C ATOM 106 O GLN A 26 -16.586 -11.354 -9.088 1.00 21.32 O ATOM 107 CB GLN A 26 -16.818 -8.106 -9.849 1.00 13.42 C ATOM 108 CG GLN A 26 -16.885 -6.621 -9.527 1.00 62.40 C ATOM 109 CD GLN A 26 -18.240 -6.200 -8.995 1.00 13.20 C ATOM 110 OE1 GLN A 26 -19.239 -6.231 -9.714 1.00 75.10 O ATOM 111 NE2 GLN A 26 -18.282 -5.802 -7.729 1.00 31.44 N ATOM 0 H GLN A 26 -14.609 -9.300 -9.138 1.00 12.42 H new ATOM 0 HA GLN A 26 -17.097 -8.522 -7.758 1.00 40.45 H new ATOM 0 HB2 GLN A 26 -16.001 -8.281 -10.549 1.00 13.42 H new ATOM 0 HB3 GLN A 26 -17.738 -8.402 -10.353 1.00 13.42 H new ATOM 0 HG2 GLN A 26 -16.118 -6.378 -8.791 1.00 62.40 H new ATOM 0 HG3 GLN A 26 -16.658 -6.048 -10.426 1.00 62.40 H new ATOM 0 HE21 GLN A 26 -17.430 -5.792 -7.169 1.00 31.44 H new ATOM 0 HE22 GLN A 26 -19.167 -5.506 -7.316 1.00 31.44 H new ATOM 120 N PRO A 27 -18.600 -10.397 -8.767 1.00 23.03 N ATOM 121 CA PRO A 27 -19.365 -11.632 -8.962 1.00 22.23 C ATOM 122 C PRO A 27 -18.944 -12.382 -10.221 1.00 20.00 C ATOM 123 O PRO A 27 -18.838 -11.796 -11.298 1.00 23.44 O ATOM 124 CB PRO A 27 -20.808 -11.139 -9.090 1.00 51.22 C ATOM 125 CG PRO A 27 -20.832 -9.843 -8.355 1.00 74.14 C ATOM 126 CD PRO A 27 -19.469 -9.243 -8.481 1.00 71.25 C ATOM 0 HA PRO A 27 -19.213 -12.339 -8.146 1.00 22.23 H new ATOM 0 HB2 PRO A 27 -21.090 -11.007 -10.135 1.00 51.22 H new ATOM 0 HB3 PRO A 27 -21.510 -11.852 -8.658 1.00 51.22 H new ATOM 0 HG2 PRO A 27 -21.587 -9.177 -8.773 1.00 74.14 H new ATOM 0 HG3 PRO A 27 -21.089 -9.999 -7.307 1.00 74.14 H new ATOM 0 HD2 PRO A 27 -19.430 -8.505 -9.282 1.00 71.25 H new ATOM 0 HD3 PRO A 27 -19.170 -8.735 -7.564 1.00 71.25 H new ATOM 134 N GLY A 28 -18.706 -13.682 -10.078 1.00 63.44 N ATOM 135 CA GLY A 28 -18.300 -14.491 -11.213 1.00 5.01 C ATOM 136 C GLY A 28 -16.793 -14.621 -11.323 1.00 33.14 C ATOM 137 O GLY A 28 -16.288 -15.532 -11.978 1.00 73.44 O ATOM 0 H GLY A 28 -18.787 -14.190 -9.197 1.00 63.44 H new ATOM 0 HA2 GLY A 28 -18.742 -15.484 -11.124 1.00 5.01 H new ATOM 0 HA3 GLY A 28 -18.691 -14.049 -12.129 1.00 5.01 H new ATOM 141 N ASP A 29 -16.074 -13.707 -10.681 1.00 30.24 N ATOM 142 CA ASP A 29 -14.616 -13.723 -10.709 1.00 71.22 C ATOM 143 C ASP A 29 -14.066 -14.786 -9.763 1.00 4.40 C ATOM 144 O ASP A 29 -14.469 -14.868 -8.602 1.00 64.22 O ATOM 145 CB ASP A 29 -14.062 -12.349 -10.331 1.00 12.34 C ATOM 146 CG ASP A 29 -14.525 -11.258 -11.276 1.00 1.41 C ATOM 147 OD1 ASP A 29 -14.784 -11.567 -12.458 1.00 13.31 O ATOM 148 OD2 ASP A 29 -14.628 -10.095 -10.833 1.00 55.45 O ATOM 0 H ASP A 29 -16.477 -12.946 -10.135 1.00 30.24 H new ATOM 0 HA ASP A 29 -14.299 -13.966 -11.723 1.00 71.22 H new ATOM 0 HB2 ASP A 29 -14.373 -12.102 -9.316 1.00 12.34 H new ATOM 0 HB3 ASP A 29 -12.973 -12.387 -10.331 1.00 12.34 H new ATOM 153 N THR A 30 -13.142 -15.599 -10.267 1.00 11.42 N ATOM 154 CA THR A 30 -12.538 -16.657 -9.468 1.00 21.21 C ATOM 155 C THR A 30 -11.056 -16.389 -9.231 1.00 31.25 C ATOM 156 O THR A 30 -10.401 -15.718 -10.028 1.00 63.52 O ATOM 157 CB THR A 30 -12.697 -18.032 -10.144 1.00 54.12 C ATOM 158 OG1 THR A 30 -11.945 -18.069 -11.362 1.00 23.22 O ATOM 159 CG2 THR A 30 -14.161 -18.324 -10.438 1.00 32.02 C ATOM 0 H THR A 30 -12.796 -15.544 -11.225 1.00 11.42 H new ATOM 0 HA THR A 30 -13.060 -16.668 -8.511 1.00 21.21 H new ATOM 0 HB THR A 30 -12.320 -18.794 -9.461 1.00 54.12 H new ATOM 0 HG1 THR A 30 -12.050 -18.947 -11.785 1.00 23.22 H new ATOM 0 HG21 THR A 30 -14.249 -19.300 -10.915 1.00 32.02 H new ATOM 0 HG22 THR A 30 -14.726 -18.324 -9.506 1.00 32.02 H new ATOM 0 HG23 THR A 30 -14.558 -17.558 -11.104 1.00 32.02 H new ATOM 167 N PHE A 31 -10.533 -16.918 -8.129 1.00 51.22 N ATOM 168 CA PHE A 31 -9.127 -16.735 -7.787 1.00 34.14 C ATOM 169 C PHE A 31 -8.227 -17.155 -8.944 1.00 65.04 C ATOM 170 O PHE A 31 -7.392 -16.378 -9.409 1.00 32.02 O ATOM 171 CB PHE A 31 -8.777 -17.541 -6.534 1.00 62.44 C ATOM 172 CG PHE A 31 -9.015 -16.794 -5.254 1.00 11.43 C ATOM 173 CD1 PHE A 31 -8.439 -15.551 -5.044 1.00 60.10 C ATOM 174 CD2 PHE A 31 -9.815 -17.334 -4.259 1.00 42.54 C ATOM 175 CE1 PHE A 31 -8.656 -14.860 -3.867 1.00 35.12 C ATOM 176 CE2 PHE A 31 -10.036 -16.647 -3.080 1.00 73.15 C ATOM 177 CZ PHE A 31 -9.455 -15.409 -2.883 1.00 74.54 C ATOM 0 H PHE A 31 -11.061 -17.476 -7.458 1.00 51.22 H new ATOM 0 HA PHE A 31 -8.961 -15.676 -7.588 1.00 34.14 H new ATOM 0 HB2 PHE A 31 -9.367 -18.458 -6.525 1.00 62.44 H new ATOM 0 HB3 PHE A 31 -7.729 -17.837 -6.583 1.00 62.44 H new ATOM 0 HD1 PHE A 31 -7.813 -15.117 -5.810 1.00 60.10 H new ATOM 0 HD2 PHE A 31 -10.271 -18.302 -4.407 1.00 42.54 H new ATOM 0 HE1 PHE A 31 -8.201 -13.892 -3.717 1.00 35.12 H new ATOM 0 HE2 PHE A 31 -10.663 -17.078 -2.313 1.00 73.15 H new ATOM 0 HZ PHE A 31 -9.625 -14.872 -1.962 1.00 74.54 H new ATOM 187 N TRP A 32 -8.401 -18.388 -9.404 1.00 72.53 N ATOM 188 CA TRP A 32 -7.604 -18.913 -10.507 1.00 41.34 C ATOM 189 C TRP A 32 -7.637 -17.965 -11.702 1.00 34.44 C ATOM 190 O TRP A 32 -6.595 -17.531 -12.190 1.00 42.20 O ATOM 191 CB TRP A 32 -8.115 -20.294 -10.922 1.00 4.33 C ATOM 192 CG TRP A 32 -7.455 -20.825 -12.158 1.00 40.44 C ATOM 193 CD1 TRP A 32 -6.291 -21.536 -12.226 1.00 32.14 C ATOM 194 CD2 TRP A 32 -7.920 -20.684 -13.505 1.00 70.12 C ATOM 195 NE1 TRP A 32 -6.005 -21.846 -13.533 1.00 63.41 N ATOM 196 CE2 TRP A 32 -6.989 -21.336 -14.337 1.00 40.15 C ATOM 197 CE3 TRP A 32 -9.033 -20.073 -14.089 1.00 30.30 C ATOM 198 CZ2 TRP A 32 -7.138 -21.391 -15.721 1.00 35.44 C ATOM 199 CZ3 TRP A 32 -9.180 -20.129 -15.462 1.00 2.01 C ATOM 200 CH2 TRP A 32 -8.237 -20.785 -16.265 1.00 55.33 C ATOM 0 H TRP A 32 -9.087 -19.044 -9.030 1.00 72.53 H new ATOM 0 HA TRP A 32 -6.573 -19.003 -10.166 1.00 41.34 H new ATOM 0 HB2 TRP A 32 -7.953 -20.995 -10.103 1.00 4.33 H new ATOM 0 HB3 TRP A 32 -9.191 -20.241 -11.088 1.00 4.33 H new ATOM 0 HD1 TRP A 32 -5.684 -21.814 -11.377 1.00 32.14 H new ATOM 0 HE1 TRP A 32 -5.191 -22.371 -13.853 1.00 63.41 H new ATOM 0 HE3 TRP A 32 -9.765 -19.566 -13.478 1.00 30.30 H new ATOM 0 HZ2 TRP A 32 -6.412 -21.894 -16.342 1.00 35.44 H new ATOM 0 HZ3 TRP A 32 -10.036 -19.659 -15.924 1.00 2.01 H new ATOM 0 HH2 TRP A 32 -8.381 -20.813 -17.335 1.00 55.33 H new ATOM 211 N ALA A 33 -8.841 -17.649 -12.167 1.00 74.21 N ATOM 212 CA ALA A 33 -9.010 -16.751 -13.303 1.00 24.31 C ATOM 213 C ALA A 33 -8.238 -15.453 -13.095 1.00 42.41 C ATOM 214 O ALA A 33 -7.395 -15.083 -13.913 1.00 61.12 O ATOM 215 CB ALA A 33 -10.485 -16.460 -13.531 1.00 54.30 C ATOM 0 H ALA A 33 -9.714 -18.002 -11.775 1.00 74.21 H new ATOM 0 HA ALA A 33 -8.608 -17.244 -14.188 1.00 24.31 H new ATOM 0 HB1 ALA A 33 -10.596 -15.788 -14.382 1.00 54.30 H new ATOM 0 HB2 ALA A 33 -11.013 -17.392 -13.733 1.00 54.30 H new ATOM 0 HB3 ALA A 33 -10.905 -15.991 -12.641 1.00 54.30 H new ATOM 221 N ILE A 34 -8.532 -14.764 -11.997 1.00 63.42 N ATOM 222 CA ILE A 34 -7.865 -13.507 -11.683 1.00 25.22 C ATOM 223 C ILE A 34 -6.350 -13.680 -11.656 1.00 23.53 C ATOM 224 O ILE A 34 -5.608 -12.824 -12.137 1.00 31.34 O ATOM 225 CB ILE A 34 -8.330 -12.947 -10.326 1.00 51.40 C ATOM 226 CG1 ILE A 34 -9.845 -12.729 -10.332 1.00 44.12 C ATOM 227 CG2 ILE A 34 -7.604 -11.647 -10.013 1.00 10.04 C ATOM 228 CD1 ILE A 34 -10.444 -12.610 -8.948 1.00 64.33 C ATOM 0 H ILE A 34 -9.228 -15.055 -11.310 1.00 63.42 H new ATOM 0 HA ILE A 34 -8.134 -12.802 -12.470 1.00 25.22 H new ATOM 0 HB ILE A 34 -8.089 -13.672 -9.548 1.00 51.40 H new ATOM 0 HG12 ILE A 34 -10.071 -11.824 -10.896 1.00 44.12 H new ATOM 0 HG13 ILE A 34 -10.321 -13.558 -10.855 1.00 44.12 H new ATOM 0 HG21 ILE A 34 -7.943 -11.263 -9.051 1.00 10.04 H new ATOM 0 HG22 ILE A 34 -6.530 -11.831 -9.972 1.00 10.04 H new ATOM 0 HG23 ILE A 34 -7.818 -10.914 -10.791 1.00 10.04 H new ATOM 0 HD11 ILE A 34 -11.520 -12.457 -9.029 1.00 64.33 H new ATOM 0 HD12 ILE A 34 -10.249 -13.524 -8.387 1.00 64.33 H new ATOM 0 HD13 ILE A 34 -9.995 -11.763 -8.429 1.00 64.33 H new ATOM 240 N ALA A 35 -5.897 -14.795 -11.091 1.00 72.44 N ATOM 241 CA ALA A 35 -4.471 -15.083 -11.005 1.00 60.41 C ATOM 242 C ALA A 35 -3.828 -15.091 -12.388 1.00 22.33 C ATOM 243 O ALA A 35 -2.946 -14.283 -12.676 1.00 10.31 O ATOM 244 CB ALA A 35 -4.243 -16.416 -10.307 1.00 60.12 C ATOM 0 H ALA A 35 -6.497 -15.513 -10.686 1.00 72.44 H new ATOM 0 HA ALA A 35 -4.001 -14.293 -10.419 1.00 60.41 H new ATOM 0 HB1 ALA A 35 -3.174 -16.618 -10.250 1.00 60.12 H new ATOM 0 HB2 ALA A 35 -4.659 -16.375 -9.300 1.00 60.12 H new ATOM 0 HB3 ALA A 35 -4.733 -17.210 -10.870 1.00 60.12 H new ATOM 250 N GLN A 36 -4.275 -16.010 -13.238 1.00 24.01 N ATOM 251 CA GLN A 36 -3.741 -16.123 -14.590 1.00 4.01 C ATOM 252 C GLN A 36 -3.931 -14.821 -15.361 1.00 10.00 C ATOM 253 O GLN A 36 -3.190 -14.530 -16.300 1.00 71.53 O ATOM 254 CB GLN A 36 -4.419 -17.274 -15.334 1.00 61.33 C ATOM 255 CG GLN A 36 -4.376 -18.595 -14.582 1.00 4.50 C ATOM 256 CD GLN A 36 -2.963 -19.105 -14.380 1.00 25.11 C ATOM 257 OE1 GLN A 36 -2.318 -19.572 -15.320 1.00 14.21 O ATOM 258 NE2 GLN A 36 -2.472 -19.019 -13.149 1.00 10.10 N ATOM 0 H GLN A 36 -5.005 -16.686 -13.014 1.00 24.01 H new ATOM 0 HA GLN A 36 -2.673 -16.327 -14.516 1.00 4.01 H new ATOM 0 HB2 GLN A 36 -5.459 -17.009 -15.526 1.00 61.33 H new ATOM 0 HB3 GLN A 36 -3.938 -17.402 -16.304 1.00 61.33 H new ATOM 0 HG2 GLN A 36 -4.856 -18.472 -13.611 1.00 4.50 H new ATOM 0 HG3 GLN A 36 -4.952 -19.340 -15.131 1.00 4.50 H new ATOM 0 HE21 GLN A 36 -3.041 -18.625 -12.399 1.00 10.10 H new ATOM 0 HE22 GLN A 36 -1.526 -19.347 -12.953 1.00 10.10 H new ATOM 267 N ARG A 37 -4.929 -14.041 -14.958 1.00 62.01 N ATOM 268 CA ARG A 37 -5.218 -12.771 -15.612 1.00 44.45 C ATOM 269 C ARG A 37 -4.212 -11.702 -15.193 1.00 32.11 C ATOM 270 O ARG A 37 -3.864 -10.820 -15.979 1.00 33.55 O ATOM 271 CB ARG A 37 -6.637 -12.310 -15.276 1.00 72.42 C ATOM 272 CG ARG A 37 -7.146 -11.196 -16.177 1.00 24.45 C ATOM 273 CD ARG A 37 -8.230 -10.378 -15.492 1.00 65.14 C ATOM 274 NE ARG A 37 -8.607 -9.205 -16.276 1.00 61.25 N ATOM 275 CZ ARG A 37 -9.313 -9.268 -17.400 1.00 30.32 C ATOM 276 NH1 ARG A 37 -9.717 -10.441 -17.868 1.00 63.20 N ATOM 277 NH2 ARG A 37 -9.617 -8.156 -18.057 1.00 72.40 N ATOM 0 H ARG A 37 -5.551 -14.267 -14.182 1.00 62.01 H new ATOM 0 HA ARG A 37 -5.137 -12.920 -16.689 1.00 44.45 H new ATOM 0 HB2 ARG A 37 -7.313 -13.162 -15.349 1.00 72.42 H new ATOM 0 HB3 ARG A 37 -6.664 -11.969 -14.241 1.00 72.42 H new ATOM 0 HG2 ARG A 37 -6.318 -10.544 -16.455 1.00 24.45 H new ATOM 0 HG3 ARG A 37 -7.539 -11.623 -17.099 1.00 24.45 H new ATOM 0 HD2 ARG A 37 -9.108 -11.003 -15.330 1.00 65.14 H new ATOM 0 HD3 ARG A 37 -7.879 -10.060 -14.510 1.00 65.14 H new ATOM 0 HE ARG A 37 -8.312 -8.287 -15.943 1.00 61.25 H new ATOM 0 HH11 ARG A 37 -9.486 -11.298 -17.365 1.00 63.20 H new ATOM 0 HH12 ARG A 37 -10.259 -10.487 -18.731 1.00 63.20 H new ATOM 0 HH21 ARG A 37 -9.309 -7.252 -17.699 1.00 72.40 H new ATOM 0 HH22 ARG A 37 -10.159 -8.205 -18.920 1.00 72.40 H new ATOM 291 N ARG A 38 -3.750 -11.787 -13.950 1.00 31.43 N ATOM 292 CA ARG A 38 -2.787 -10.827 -13.425 1.00 65.23 C ATOM 293 C ARG A 38 -1.384 -11.427 -13.394 1.00 44.42 C ATOM 294 O ARG A 38 -0.527 -10.989 -12.627 1.00 53.21 O ATOM 295 CB ARG A 38 -3.193 -10.380 -12.020 1.00 30.42 C ATOM 296 CG ARG A 38 -4.545 -9.688 -11.968 1.00 72.21 C ATOM 297 CD ARG A 38 -4.519 -8.359 -12.706 1.00 11.21 C ATOM 298 NE ARG A 38 -3.388 -7.530 -12.300 1.00 4.51 N ATOM 299 CZ ARG A 38 -3.005 -6.438 -12.953 1.00 10.44 C ATOM 300 NH1 ARG A 38 -3.660 -6.045 -14.036 1.00 74.33 N ATOM 301 NH2 ARG A 38 -1.965 -5.735 -12.521 1.00 72.40 N ATOM 0 H ARG A 38 -4.027 -12.511 -13.287 1.00 31.43 H new ATOM 0 HA ARG A 38 -2.779 -9.960 -14.086 1.00 65.23 H new ATOM 0 HB2 ARG A 38 -3.214 -11.250 -11.363 1.00 30.42 H new ATOM 0 HB3 ARG A 38 -2.433 -9.704 -11.629 1.00 30.42 H new ATOM 0 HG2 ARG A 38 -5.303 -10.335 -12.408 1.00 72.21 H new ATOM 0 HG3 ARG A 38 -4.831 -9.523 -10.929 1.00 72.21 H new ATOM 0 HD2 ARG A 38 -4.468 -8.541 -13.779 1.00 11.21 H new ATOM 0 HD3 ARG A 38 -5.448 -7.822 -12.518 1.00 11.21 H new ATOM 0 HE ARG A 38 -2.863 -7.804 -11.470 1.00 4.51 H new ATOM 0 HH11 ARG A 38 -4.461 -6.581 -14.370 1.00 74.33 H new ATOM 0 HH12 ARG A 38 -3.364 -5.206 -14.535 1.00 74.33 H new ATOM 0 HH21 ARG A 38 -1.459 -6.033 -11.687 1.00 72.40 H new ATOM 0 HH22 ARG A 38 -1.672 -4.897 -13.023 1.00 72.40 H new ATOM 315 N GLY A 39 -1.156 -12.432 -14.234 1.00 73.20 N ATOM 316 CA GLY A 39 0.143 -13.076 -14.286 1.00 44.32 C ATOM 317 C GLY A 39 0.625 -13.521 -12.920 1.00 4.53 C ATOM 318 O GLY A 39 1.829 -13.598 -12.672 1.00 23.12 O ATOM 0 H GLY A 39 -1.848 -12.812 -14.880 1.00 73.20 H new ATOM 0 HA2 GLY A 39 0.090 -13.940 -14.948 1.00 44.32 H new ATOM 0 HA3 GLY A 39 0.869 -12.387 -14.718 1.00 44.32 H new ATOM 322 N THR A 40 -0.316 -13.813 -12.028 1.00 12.43 N ATOM 323 CA THR A 40 0.018 -14.249 -10.678 1.00 45.01 C ATOM 324 C THR A 40 -0.666 -15.569 -10.341 1.00 53.42 C ATOM 325 O THR A 40 -1.479 -16.074 -11.116 1.00 20.40 O ATOM 326 CB THR A 40 -0.383 -13.193 -9.631 1.00 21.34 C ATOM 327 OG1 THR A 40 0.149 -13.547 -8.349 1.00 64.43 O ATOM 328 CG2 THR A 40 -1.896 -13.069 -9.540 1.00 34.22 C ATOM 0 H THR A 40 -1.317 -13.755 -12.217 1.00 12.43 H new ATOM 0 HA THR A 40 1.099 -14.386 -10.649 1.00 45.01 H new ATOM 0 HB THR A 40 0.027 -12.232 -9.942 1.00 21.34 H new ATOM 0 HG1 THR A 40 -0.443 -13.209 -7.645 1.00 64.43 H new ATOM 0 HG21 THR A 40 -2.155 -12.317 -8.794 1.00 34.22 H new ATOM 0 HG22 THR A 40 -2.296 -12.771 -10.509 1.00 34.22 H new ATOM 0 HG23 THR A 40 -2.323 -14.029 -9.251 1.00 34.22 H new ATOM 336 N THR A 41 -0.334 -16.123 -9.179 1.00 41.14 N ATOM 337 CA THR A 41 -0.917 -17.384 -8.740 1.00 64.50 C ATOM 338 C THR A 41 -1.828 -17.179 -7.536 1.00 30.15 C ATOM 339 O THR A 41 -1.613 -16.275 -6.728 1.00 44.13 O ATOM 340 CB THR A 41 0.173 -18.410 -8.376 1.00 24.12 C ATOM 341 OG1 THR A 41 1.311 -17.740 -7.822 1.00 1.03 O ATOM 342 CG2 THR A 41 0.595 -19.209 -9.600 1.00 4.03 C ATOM 0 H THR A 41 0.336 -15.718 -8.525 1.00 41.14 H new ATOM 0 HA THR A 41 -1.504 -17.768 -9.574 1.00 64.50 H new ATOM 0 HB THR A 41 -0.239 -19.098 -7.637 1.00 24.12 H new ATOM 0 HG1 THR A 41 1.999 -18.399 -7.592 1.00 1.03 H new ATOM 0 HG21 THR A 41 1.365 -19.927 -9.318 1.00 4.03 H new ATOM 0 HG22 THR A 41 -0.267 -19.741 -10.002 1.00 4.03 H new ATOM 0 HG23 THR A 41 0.990 -18.532 -10.358 1.00 4.03 H new ATOM 350 N VAL A 42 -2.847 -18.025 -7.419 1.00 52.44 N ATOM 351 CA VAL A 42 -3.791 -17.937 -6.311 1.00 41.25 C ATOM 352 C VAL A 42 -3.066 -17.937 -4.970 1.00 43.05 C ATOM 353 O VAL A 42 -3.415 -17.181 -4.064 1.00 13.01 O ATOM 354 CB VAL A 42 -4.798 -19.102 -6.338 1.00 41.03 C ATOM 355 CG1 VAL A 42 -5.754 -19.009 -5.159 1.00 24.24 C ATOM 356 CG2 VAL A 42 -5.562 -19.115 -7.654 1.00 25.41 C ATOM 0 H VAL A 42 -3.040 -18.779 -8.078 1.00 52.44 H new ATOM 0 HA VAL A 42 -4.331 -16.997 -6.429 1.00 41.25 H new ATOM 0 HB VAL A 42 -4.246 -20.038 -6.255 1.00 41.03 H new ATOM 0 HG11 VAL A 42 -6.458 -19.840 -5.195 1.00 24.24 H new ATOM 0 HG12 VAL A 42 -5.189 -19.052 -4.228 1.00 24.24 H new ATOM 0 HG13 VAL A 42 -6.301 -18.068 -5.208 1.00 24.24 H new ATOM 0 HG21 VAL A 42 -6.269 -19.945 -7.656 1.00 25.41 H new ATOM 0 HG22 VAL A 42 -6.104 -18.176 -7.770 1.00 25.41 H new ATOM 0 HG23 VAL A 42 -4.861 -19.234 -8.480 1.00 25.41 H new ATOM 366 N ASP A 43 -2.054 -18.789 -4.852 1.00 21.53 N ATOM 367 CA ASP A 43 -1.277 -18.887 -3.621 1.00 71.53 C ATOM 368 C ASP A 43 -0.778 -17.514 -3.183 1.00 32.22 C ATOM 369 O ASP A 43 -0.899 -17.142 -2.016 1.00 10.33 O ATOM 370 CB ASP A 43 -0.093 -19.836 -3.815 1.00 31.23 C ATOM 371 CG ASP A 43 0.378 -20.447 -2.510 1.00 23.22 C ATOM 372 OD1 ASP A 43 0.150 -19.830 -1.448 1.00 55.13 O ATOM 373 OD2 ASP A 43 0.975 -21.543 -2.550 1.00 23.11 O ATOM 0 H ASP A 43 -1.752 -19.422 -5.593 1.00 21.53 H new ATOM 0 HA ASP A 43 -1.926 -19.283 -2.841 1.00 71.53 H new ATOM 0 HB2 ASP A 43 -0.378 -20.632 -4.504 1.00 31.23 H new ATOM 0 HB3 ASP A 43 0.732 -19.294 -4.278 1.00 31.23 H new ATOM 378 N VAL A 44 -0.216 -16.765 -4.126 1.00 62.43 N ATOM 379 CA VAL A 44 0.302 -15.433 -3.838 1.00 33.33 C ATOM 380 C VAL A 44 -0.830 -14.459 -3.528 1.00 65.40 C ATOM 381 O VAL A 44 -0.791 -13.747 -2.524 1.00 53.14 O ATOM 382 CB VAL A 44 1.128 -14.885 -5.016 1.00 43.10 C ATOM 383 CG1 VAL A 44 1.634 -13.484 -4.707 1.00 64.13 C ATOM 384 CG2 VAL A 44 2.285 -15.820 -5.336 1.00 32.01 C ATOM 0 H VAL A 44 -0.108 -17.058 -5.097 1.00 62.43 H new ATOM 0 HA VAL A 44 0.947 -15.526 -2.964 1.00 33.33 H new ATOM 0 HB VAL A 44 0.484 -14.828 -5.893 1.00 43.10 H new ATOM 0 HG11 VAL A 44 2.216 -13.113 -5.551 1.00 64.13 H new ATOM 0 HG12 VAL A 44 0.786 -12.822 -4.531 1.00 64.13 H new ATOM 0 HG13 VAL A 44 2.263 -13.512 -3.817 1.00 64.13 H new ATOM 0 HG21 VAL A 44 2.858 -15.417 -6.171 1.00 32.01 H new ATOM 0 HG22 VAL A 44 2.931 -15.911 -4.463 1.00 32.01 H new ATOM 0 HG23 VAL A 44 1.896 -16.802 -5.604 1.00 32.01 H new ATOM 394 N ILE A 45 -1.835 -14.434 -4.396 1.00 34.32 N ATOM 395 CA ILE A 45 -2.979 -13.549 -4.214 1.00 2.22 C ATOM 396 C ILE A 45 -3.575 -13.701 -2.819 1.00 11.44 C ATOM 397 O ILE A 45 -3.783 -12.715 -2.112 1.00 1.12 O ATOM 398 CB ILE A 45 -4.075 -13.822 -5.261 1.00 23.02 C ATOM 399 CG1 ILE A 45 -3.516 -13.643 -6.674 1.00 74.21 C ATOM 400 CG2 ILE A 45 -5.264 -12.901 -5.035 1.00 34.11 C ATOM 401 CD1 ILE A 45 -4.446 -14.142 -7.759 1.00 2.55 C ATOM 0 H ILE A 45 -1.881 -15.016 -5.232 1.00 34.32 H new ATOM 0 HA ILE A 45 -2.613 -12.530 -4.341 1.00 2.22 H new ATOM 0 HB ILE A 45 -4.413 -14.853 -5.152 1.00 23.02 H new ATOM 0 HG12 ILE A 45 -3.308 -12.586 -6.843 1.00 74.21 H new ATOM 0 HG13 ILE A 45 -2.566 -14.171 -6.750 1.00 74.21 H new ATOM 0 HG21 ILE A 45 -6.030 -13.106 -5.783 1.00 34.11 H new ATOM 0 HG22 ILE A 45 -5.673 -13.073 -4.039 1.00 34.11 H new ATOM 0 HG23 ILE A 45 -4.942 -11.863 -5.121 1.00 34.11 H new ATOM 0 HD11 ILE A 45 -3.986 -13.983 -8.734 1.00 2.55 H new ATOM 0 HD12 ILE A 45 -4.635 -15.206 -7.615 1.00 2.55 H new ATOM 0 HD13 ILE A 45 -5.388 -13.596 -7.710 1.00 2.55 H new ATOM 413 N GLN A 46 -3.846 -14.942 -2.429 1.00 12.02 N ATOM 414 CA GLN A 46 -4.418 -15.223 -1.117 1.00 4.40 C ATOM 415 C GLN A 46 -3.422 -14.898 -0.009 1.00 3.44 C ATOM 416 O GLN A 46 -3.786 -14.324 1.018 1.00 21.51 O ATOM 417 CB GLN A 46 -4.841 -16.690 -1.025 1.00 5.32 C ATOM 418 CG GLN A 46 -5.243 -17.120 0.377 1.00 64.14 C ATOM 419 CD GLN A 46 -6.129 -16.103 1.068 1.00 74.14 C ATOM 420 OE1 GLN A 46 -7.121 -15.595 0.346 1.00 34.44 O flip ATOM 421 NE2 GLN A 46 -5.925 -15.777 2.237 1.00 53.23 N flip ATOM 0 H GLN A 46 -3.679 -15.769 -3.002 1.00 12.02 H new ATOM 0 HA GLN A 46 -5.296 -14.591 -0.988 1.00 4.40 H new ATOM 0 HB2 GLN A 46 -5.677 -16.862 -1.703 1.00 5.32 H new ATOM 0 HB3 GLN A 46 -4.019 -17.319 -1.367 1.00 5.32 H new ATOM 0 HG2 GLN A 46 -5.766 -18.075 0.324 1.00 64.14 H new ATOM 0 HG3 GLN A 46 -4.346 -17.280 0.975 1.00 64.14 H new ATOM 0 HE21 GLN A 46 -5.151 -16.193 2.755 1.00 53.23 H new ATOM 0 HE22 GLN A 46 -6.530 -15.091 2.688 1.00 53.23 H new ATOM 430 N SER A 47 -2.163 -15.268 -0.223 1.00 53.12 N ATOM 431 CA SER A 47 -1.115 -15.019 0.760 1.00 72.43 C ATOM 432 C SER A 47 -1.077 -13.546 1.152 1.00 44.51 C ATOM 433 O SER A 47 -0.916 -13.207 2.325 1.00 31.14 O ATOM 434 CB SER A 47 0.245 -15.447 0.205 1.00 20.13 C ATOM 435 OG SER A 47 1.260 -15.312 1.185 1.00 63.14 O ATOM 0 H SER A 47 -1.844 -15.741 -1.068 1.00 53.12 H new ATOM 0 HA SER A 47 -1.338 -15.607 1.650 1.00 72.43 H new ATOM 0 HB2 SER A 47 0.195 -16.483 -0.131 1.00 20.13 H new ATOM 0 HB3 SER A 47 0.493 -14.841 -0.666 1.00 20.13 H new ATOM 0 HG SER A 47 2.119 -15.593 0.807 1.00 63.14 H new ATOM 441 N LEU A 48 -1.225 -12.672 0.162 1.00 63.53 N ATOM 442 CA LEU A 48 -1.207 -11.234 0.401 1.00 11.44 C ATOM 443 C LEU A 48 -2.415 -10.804 1.228 1.00 22.43 C ATOM 444 O LEU A 48 -2.379 -9.783 1.913 1.00 53.23 O ATOM 445 CB LEU A 48 -1.189 -10.476 -0.927 1.00 50.42 C ATOM 446 CG LEU A 48 0.190 -10.223 -1.537 1.00 42.20 C ATOM 447 CD1 LEU A 48 0.058 -9.736 -2.972 1.00 24.03 C ATOM 448 CD2 LEU A 48 0.967 -9.217 -0.700 1.00 23.21 C ATOM 0 H LEU A 48 -1.359 -12.935 -0.814 1.00 63.53 H new ATOM 0 HA LEU A 48 -0.303 -10.996 0.961 1.00 11.44 H new ATOM 0 HB2 LEU A 48 -1.787 -11.033 -1.648 1.00 50.42 H new ATOM 0 HB3 LEU A 48 -1.681 -9.515 -0.780 1.00 50.42 H new ATOM 0 HG LEU A 48 0.741 -11.163 -1.543 1.00 42.20 H new ATOM 0 HD11 LEU A 48 1.050 -9.561 -3.390 1.00 24.03 H new ATOM 0 HD12 LEU A 48 -0.458 -10.490 -3.566 1.00 24.03 H new ATOM 0 HD13 LEU A 48 -0.512 -8.807 -2.990 1.00 24.03 H new ATOM 0 HD21 LEU A 48 1.946 -9.049 -1.149 1.00 23.21 H new ATOM 0 HD22 LEU A 48 0.419 -8.275 -0.661 1.00 23.21 H new ATOM 0 HD23 LEU A 48 1.093 -9.605 0.311 1.00 23.21 H new ATOM 460 N ASN A 49 -3.482 -11.594 1.161 1.00 11.33 N ATOM 461 CA ASN A 49 -4.701 -11.296 1.905 1.00 24.24 C ATOM 462 C ASN A 49 -5.065 -12.449 2.835 1.00 33.44 C ATOM 463 O ASN A 49 -6.007 -13.203 2.590 1.00 34.13 O ATOM 464 CB ASN A 49 -5.856 -11.018 0.942 1.00 72.21 C ATOM 465 CG ASN A 49 -5.544 -9.894 -0.027 1.00 24.21 C ATOM 466 OD1 ASN A 49 -6.002 -8.765 0.146 1.00 15.03 O ATOM 467 ND2 ASN A 49 -4.759 -10.199 -1.054 1.00 31.51 N ATOM 0 H ASN A 49 -3.527 -12.445 0.600 1.00 11.33 H new ATOM 0 HA ASN A 49 -4.520 -10.408 2.510 1.00 24.24 H new ATOM 0 HB2 ASN A 49 -6.084 -11.924 0.381 1.00 72.21 H new ATOM 0 HB3 ASN A 49 -6.749 -10.764 1.514 1.00 72.21 H new ATOM 0 HD21 ASN A 49 -4.514 -9.484 -1.738 1.00 31.51 H new ATOM 0 HD22 ASN A 49 -4.402 -11.149 -1.158 1.00 31.51 H new ATOM 474 N PRO A 50 -4.303 -12.591 3.930 1.00 65.05 N ATOM 475 CA PRO A 50 -4.527 -13.649 4.919 1.00 4.12 C ATOM 476 C PRO A 50 -5.806 -13.432 5.720 1.00 72.33 C ATOM 477 O PRO A 50 -6.309 -14.351 6.366 1.00 40.25 O ATOM 478 CB PRO A 50 -3.302 -13.547 5.831 1.00 5.33 C ATOM 479 CG PRO A 50 -2.847 -12.134 5.698 1.00 31.23 C ATOM 480 CD PRO A 50 -3.163 -11.729 4.285 1.00 1.11 C ATOM 0 HA PRO A 50 -4.647 -14.626 4.451 1.00 4.12 H new ATOM 0 HB2 PRO A 50 -3.556 -13.785 6.864 1.00 5.33 H new ATOM 0 HB3 PRO A 50 -2.522 -14.244 5.526 1.00 5.33 H new ATOM 0 HG2 PRO A 50 -3.360 -11.490 6.413 1.00 31.23 H new ATOM 0 HG3 PRO A 50 -1.779 -12.047 5.899 1.00 31.23 H new ATOM 0 HD2 PRO A 50 -3.422 -10.672 4.218 1.00 1.11 H new ATOM 0 HD3 PRO A 50 -2.314 -11.892 3.621 1.00 1.11 H new ATOM 488 N GLY A 51 -6.329 -12.211 5.672 1.00 12.31 N ATOM 489 CA GLY A 51 -7.546 -11.896 6.397 1.00 33.02 C ATOM 490 C GLY A 51 -8.753 -12.635 5.853 1.00 23.33 C ATOM 491 O GLY A 51 -9.667 -12.981 6.601 1.00 14.02 O ATOM 0 H GLY A 51 -5.932 -11.434 5.144 1.00 12.31 H new ATOM 0 HA2 GLY A 51 -7.414 -12.148 7.449 1.00 33.02 H new ATOM 0 HA3 GLY A 51 -7.728 -10.822 6.346 1.00 33.02 H new ATOM 495 N VAL A 52 -8.757 -12.878 4.546 1.00 3.52 N ATOM 496 CA VAL A 52 -9.860 -13.580 3.902 1.00 12.12 C ATOM 497 C VAL A 52 -9.450 -14.991 3.494 1.00 13.53 C ATOM 498 O VAL A 52 -8.285 -15.247 3.191 1.00 52.24 O ATOM 499 CB VAL A 52 -10.358 -12.822 2.657 1.00 10.45 C ATOM 500 CG1 VAL A 52 -11.624 -13.464 2.112 1.00 54.41 C ATOM 501 CG2 VAL A 52 -10.593 -11.355 2.986 1.00 21.02 C ATOM 0 H VAL A 52 -8.008 -12.599 3.912 1.00 3.52 H new ATOM 0 HA VAL A 52 -10.668 -13.636 4.631 1.00 12.12 H new ATOM 0 HB VAL A 52 -9.590 -12.880 1.886 1.00 10.45 H new ATOM 0 HG11 VAL A 52 -11.961 -12.915 1.233 1.00 54.41 H new ATOM 0 HG12 VAL A 52 -11.418 -14.498 1.837 1.00 54.41 H new ATOM 0 HG13 VAL A 52 -12.402 -13.440 2.875 1.00 54.41 H new ATOM 0 HG21 VAL A 52 -10.945 -10.834 2.095 1.00 21.02 H new ATOM 0 HG22 VAL A 52 -11.343 -11.274 3.773 1.00 21.02 H new ATOM 0 HG23 VAL A 52 -9.660 -10.904 3.325 1.00 21.02 H new ATOM 511 N VAL A 53 -10.417 -15.903 3.489 1.00 24.51 N ATOM 512 CA VAL A 53 -10.157 -17.289 3.117 1.00 72.03 C ATOM 513 C VAL A 53 -11.043 -17.721 1.954 1.00 52.44 C ATOM 514 O VAL A 53 -12.113 -17.161 1.715 1.00 54.31 O ATOM 515 CB VAL A 53 -10.388 -18.242 4.305 1.00 61.04 C ATOM 516 CG1 VAL A 53 -9.214 -18.185 5.271 1.00 75.12 C ATOM 517 CG2 VAL A 53 -11.690 -17.903 5.014 1.00 72.11 C ATOM 0 H VAL A 53 -11.387 -15.707 3.738 1.00 24.51 H new ATOM 0 HA VAL A 53 -9.111 -17.345 2.814 1.00 72.03 H new ATOM 0 HB VAL A 53 -10.464 -19.260 3.923 1.00 61.04 H new ATOM 0 HG11 VAL A 53 -9.395 -18.865 6.104 1.00 75.12 H new ATOM 0 HG12 VAL A 53 -8.302 -18.481 4.753 1.00 75.12 H new ATOM 0 HG13 VAL A 53 -9.103 -17.169 5.649 1.00 75.12 H new ATOM 0 HG21 VAL A 53 -11.837 -18.586 5.851 1.00 72.11 H new ATOM 0 HG22 VAL A 53 -11.646 -16.879 5.385 1.00 72.11 H new ATOM 0 HG23 VAL A 53 -12.521 -18.001 4.315 1.00 72.11 H new ATOM 527 N PRO A 54 -10.589 -18.741 1.211 1.00 71.11 N ATOM 528 CA PRO A 54 -11.326 -19.272 0.060 1.00 1.11 C ATOM 529 C PRO A 54 -12.595 -20.009 0.474 1.00 23.42 C ATOM 530 O PRO A 54 -13.553 -20.099 -0.294 1.00 42.24 O ATOM 531 CB PRO A 54 -10.330 -20.240 -0.583 1.00 30.54 C ATOM 532 CG PRO A 54 -9.428 -20.650 0.530 1.00 1.20 C ATOM 533 CD PRO A 54 -9.322 -19.456 1.438 1.00 42.22 C ATOM 0 HA PRO A 54 -11.663 -18.480 -0.609 1.00 1.11 H new ATOM 0 HB2 PRO A 54 -10.839 -21.100 -1.018 1.00 30.54 H new ATOM 0 HB3 PRO A 54 -9.773 -19.759 -1.387 1.00 30.54 H new ATOM 0 HG2 PRO A 54 -9.832 -21.511 1.063 1.00 1.20 H new ATOM 0 HG3 PRO A 54 -8.448 -20.941 0.151 1.00 1.20 H new ATOM 0 HD2 PRO A 54 -9.209 -19.753 2.481 1.00 42.22 H new ATOM 0 HD3 PRO A 54 -8.461 -18.836 1.188 1.00 42.22 H new ATOM 541 N THR A 55 -12.596 -20.537 1.695 1.00 43.15 N ATOM 542 CA THR A 55 -13.746 -21.267 2.211 1.00 75.35 C ATOM 543 C THR A 55 -15.012 -20.420 2.142 1.00 5.52 C ATOM 544 O THR A 55 -16.055 -20.880 1.678 1.00 24.53 O ATOM 545 CB THR A 55 -13.521 -21.715 3.667 1.00 64.52 C ATOM 546 OG1 THR A 55 -13.089 -20.604 4.460 1.00 65.31 O ATOM 547 CG2 THR A 55 -12.485 -22.828 3.736 1.00 0.43 C ATOM 0 H THR A 55 -11.812 -20.472 2.344 1.00 43.15 H new ATOM 0 HA THR A 55 -13.867 -22.149 1.582 1.00 75.35 H new ATOM 0 HB THR A 55 -14.465 -22.094 4.058 1.00 64.52 H new ATOM 0 HG1 THR A 55 -12.950 -20.897 5.385 1.00 65.31 H new ATOM 0 HG21 THR A 55 -12.342 -23.128 4.774 1.00 0.43 H new ATOM 0 HG22 THR A 55 -12.830 -23.683 3.155 1.00 0.43 H new ATOM 0 HG23 THR A 55 -11.539 -22.471 3.329 1.00 0.43 H new ATOM 555 N ARG A 56 -14.912 -19.178 2.606 1.00 32.23 N ATOM 556 CA ARG A 56 -16.049 -18.266 2.598 1.00 75.11 C ATOM 557 C ARG A 56 -15.831 -17.134 1.598 1.00 75.41 C ATOM 558 O ARG A 56 -15.473 -16.018 1.976 1.00 62.24 O ATOM 559 CB ARG A 56 -16.278 -17.689 3.996 1.00 4.41 C ATOM 560 CG ARG A 56 -15.006 -17.193 4.665 1.00 11.31 C ATOM 561 CD ARG A 56 -15.313 -16.403 5.928 1.00 43.22 C ATOM 562 NE ARG A 56 -14.104 -15.854 6.537 1.00 32.11 N ATOM 563 CZ ARG A 56 -14.116 -15.029 7.578 1.00 4.11 C ATOM 564 NH1 ARG A 56 -15.267 -14.660 8.123 1.00 45.41 N ATOM 565 NH2 ARG A 56 -12.974 -14.572 8.076 1.00 1.15 N ATOM 0 H ARG A 56 -14.055 -18.781 2.992 1.00 32.23 H new ATOM 0 HA ARG A 56 -16.932 -18.829 2.296 1.00 75.11 H new ATOM 0 HB2 ARG A 56 -16.988 -16.865 3.928 1.00 4.41 H new ATOM 0 HB3 ARG A 56 -16.735 -18.453 4.625 1.00 4.41 H new ATOM 0 HG2 ARG A 56 -14.368 -18.042 4.911 1.00 11.31 H new ATOM 0 HG3 ARG A 56 -14.448 -16.567 3.969 1.00 11.31 H new ATOM 0 HD2 ARG A 56 -16.000 -15.591 5.690 1.00 43.22 H new ATOM 0 HD3 ARG A 56 -15.819 -17.049 6.645 1.00 43.22 H new ATOM 0 HE ARG A 56 -13.202 -16.118 6.141 1.00 32.11 H new ATOM 0 HH11 ARG A 56 -16.147 -15.010 7.743 1.00 45.41 H new ATOM 0 HH12 ARG A 56 -15.273 -14.026 8.922 1.00 45.41 H new ATOM 0 HH21 ARG A 56 -12.087 -14.854 7.659 1.00 1.15 H new ATOM 0 HH22 ARG A 56 -12.983 -13.938 8.875 1.00 1.15 H new ATOM 579 N LEU A 57 -16.050 -17.430 0.321 1.00 2.13 N ATOM 580 CA LEU A 57 -15.877 -16.438 -0.734 1.00 41.31 C ATOM 581 C LEU A 57 -16.926 -15.336 -0.623 1.00 1.12 C ATOM 582 O LEU A 57 -17.925 -15.487 0.080 1.00 40.43 O ATOM 583 CB LEU A 57 -15.965 -17.105 -2.108 1.00 13.22 C ATOM 584 CG LEU A 57 -14.810 -18.036 -2.477 1.00 51.13 C ATOM 585 CD1 LEU A 57 -14.997 -18.587 -3.882 1.00 73.32 C ATOM 586 CD2 LEU A 57 -13.479 -17.307 -2.361 1.00 54.25 C ATOM 0 H LEU A 57 -16.347 -18.348 -0.008 1.00 2.13 H new ATOM 0 HA LEU A 57 -14.891 -15.988 -0.618 1.00 41.31 H new ATOM 0 HB2 LEU A 57 -16.893 -17.674 -2.155 1.00 13.22 H new ATOM 0 HB3 LEU A 57 -16.032 -16.324 -2.865 1.00 13.22 H new ATOM 0 HG LEU A 57 -14.805 -18.872 -1.778 1.00 51.13 H new ATOM 0 HD11 LEU A 57 -14.165 -19.248 -4.127 1.00 73.32 H new ATOM 0 HD12 LEU A 57 -15.931 -19.146 -3.932 1.00 73.32 H new ATOM 0 HD13 LEU A 57 -15.028 -17.763 -4.595 1.00 73.32 H new ATOM 0 HD21 LEU A 57 -12.668 -17.985 -2.627 1.00 54.25 H new ATOM 0 HD22 LEU A 57 -13.473 -16.451 -3.036 1.00 54.25 H new ATOM 0 HD23 LEU A 57 -13.341 -16.962 -1.336 1.00 54.25 H new ATOM 598 N GLN A 58 -16.692 -14.230 -1.322 1.00 63.21 N ATOM 599 CA GLN A 58 -17.618 -13.104 -1.302 1.00 63.04 C ATOM 600 C GLN A 58 -17.488 -12.270 -2.573 1.00 21.31 C ATOM 601 O GLN A 58 -16.391 -11.853 -2.945 1.00 10.14 O ATOM 602 CB GLN A 58 -17.362 -12.228 -0.075 1.00 11.21 C ATOM 603 CG GLN A 58 -18.321 -11.054 0.045 1.00 22.10 C ATOM 604 CD GLN A 58 -18.243 -10.373 1.397 1.00 32.02 C ATOM 605 OE1 GLN A 58 -18.163 -11.033 2.434 1.00 54.22 O ATOM 606 NE2 GLN A 58 -18.266 -9.045 1.394 1.00 71.33 N ATOM 0 H GLN A 58 -15.870 -14.090 -1.909 1.00 63.21 H new ATOM 0 HA GLN A 58 -18.632 -13.501 -1.251 1.00 63.04 H new ATOM 0 HB2 GLN A 58 -17.439 -12.842 0.822 1.00 11.21 H new ATOM 0 HB3 GLN A 58 -16.341 -11.849 -0.116 1.00 11.21 H new ATOM 0 HG2 GLN A 58 -18.100 -10.328 -0.737 1.00 22.10 H new ATOM 0 HG3 GLN A 58 -19.340 -11.403 -0.124 1.00 22.10 H new ATOM 0 HE21 GLN A 58 -18.333 -8.538 0.511 1.00 71.33 H new ATOM 0 HE22 GLN A 58 -18.216 -8.532 2.274 1.00 71.33 H new ATOM 615 N VAL A 59 -18.615 -12.031 -3.236 1.00 30.41 N ATOM 616 CA VAL A 59 -18.628 -11.247 -4.465 1.00 4.23 C ATOM 617 C VAL A 59 -18.718 -9.755 -4.163 1.00 73.14 C ATOM 618 O VAL A 59 -19.508 -9.328 -3.322 1.00 52.15 O ATOM 619 CB VAL A 59 -19.804 -11.648 -5.375 1.00 23.03 C ATOM 620 CG1 VAL A 59 -19.750 -13.134 -5.693 1.00 61.40 C ATOM 621 CG2 VAL A 59 -21.129 -11.281 -4.724 1.00 72.35 C ATOM 0 H VAL A 59 -19.531 -12.369 -2.942 1.00 30.41 H new ATOM 0 HA VAL A 59 -17.692 -11.454 -4.983 1.00 4.23 H new ATOM 0 HB VAL A 59 -19.721 -11.098 -6.312 1.00 23.03 H new ATOM 0 HG11 VAL A 59 -20.589 -13.399 -6.337 1.00 61.40 H new ATOM 0 HG12 VAL A 59 -18.814 -13.363 -6.203 1.00 61.40 H new ATOM 0 HG13 VAL A 59 -19.808 -13.707 -4.767 1.00 61.40 H new ATOM 0 HG21 VAL A 59 -21.950 -11.571 -5.380 1.00 72.35 H new ATOM 0 HG22 VAL A 59 -21.224 -11.803 -3.772 1.00 72.35 H new ATOM 0 HG23 VAL A 59 -21.165 -10.205 -4.553 1.00 72.35 H new ATOM 631 N GLY A 60 -17.903 -8.966 -4.857 1.00 74.01 N ATOM 632 CA GLY A 60 -17.907 -7.530 -4.650 1.00 15.32 C ATOM 633 C GLY A 60 -16.985 -7.104 -3.525 1.00 45.54 C ATOM 634 O GLY A 60 -17.343 -6.257 -2.707 1.00 74.32 O ATOM 0 H GLY A 60 -17.240 -9.296 -5.559 1.00 74.01 H new ATOM 0 HA2 GLY A 60 -17.605 -7.032 -5.571 1.00 15.32 H new ATOM 0 HA3 GLY A 60 -18.922 -7.201 -4.428 1.00 15.32 H new ATOM 638 N GLN A 61 -15.794 -7.692 -3.484 1.00 64.13 N ATOM 639 CA GLN A 61 -14.818 -7.370 -2.450 1.00 1.52 C ATOM 640 C GLN A 61 -13.445 -7.105 -3.060 1.00 32.25 C ATOM 641 O GLN A 61 -12.985 -7.849 -3.926 1.00 35.52 O ATOM 642 CB GLN A 61 -14.727 -8.508 -1.432 1.00 64.14 C ATOM 643 CG GLN A 61 -14.062 -8.105 -0.126 1.00 13.21 C ATOM 644 CD GLN A 61 -14.393 -9.049 1.013 1.00 72.21 C ATOM 645 OE1 GLN A 61 -14.937 -8.637 2.038 1.00 23.42 O ATOM 646 NE2 GLN A 61 -14.066 -10.324 0.839 1.00 74.43 N ATOM 0 H GLN A 61 -15.482 -8.394 -4.155 1.00 64.13 H new ATOM 0 HA GLN A 61 -15.150 -6.464 -1.942 1.00 1.52 H new ATOM 0 HB2 GLN A 61 -15.731 -8.876 -1.220 1.00 64.14 H new ATOM 0 HB3 GLN A 61 -14.171 -9.335 -1.873 1.00 64.14 H new ATOM 0 HG2 GLN A 61 -12.981 -8.076 -0.267 1.00 13.21 H new ATOM 0 HG3 GLN A 61 -14.376 -7.096 0.141 1.00 13.21 H new ATOM 0 HE21 GLN A 61 -13.616 -10.622 -0.027 1.00 74.43 H new ATOM 0 HE22 GLN A 61 -14.265 -11.006 1.571 1.00 74.43 H new ATOM 655 N VAL A 62 -12.795 -6.040 -2.602 1.00 21.12 N ATOM 656 CA VAL A 62 -11.474 -5.678 -3.102 1.00 10.44 C ATOM 657 C VAL A 62 -10.378 -6.425 -2.351 1.00 31.35 C ATOM 658 O VAL A 62 -10.532 -6.756 -1.174 1.00 53.14 O ATOM 659 CB VAL A 62 -11.224 -4.163 -2.979 1.00 3.21 C ATOM 660 CG1 VAL A 62 -9.926 -3.778 -3.673 1.00 10.01 C ATOM 661 CG2 VAL A 62 -12.396 -3.381 -3.552 1.00 34.33 C ATOM 0 H VAL A 62 -13.161 -5.413 -1.886 1.00 21.12 H new ATOM 0 HA VAL A 62 -11.446 -5.960 -4.155 1.00 10.44 H new ATOM 0 HB VAL A 62 -11.132 -3.913 -1.922 1.00 3.21 H new ATOM 0 HG11 VAL A 62 -9.766 -2.704 -3.576 1.00 10.01 H new ATOM 0 HG12 VAL A 62 -9.095 -4.312 -3.212 1.00 10.01 H new ATOM 0 HG13 VAL A 62 -9.986 -4.042 -4.729 1.00 10.01 H new ATOM 0 HG21 VAL A 62 -12.202 -2.313 -3.457 1.00 34.33 H new ATOM 0 HG22 VAL A 62 -12.523 -3.634 -4.605 1.00 34.33 H new ATOM 0 HG23 VAL A 62 -13.305 -3.635 -3.006 1.00 34.33 H new ATOM 671 N ILE A 63 -9.272 -6.688 -3.037 1.00 65.34 N ATOM 672 CA ILE A 63 -8.149 -7.396 -2.434 1.00 43.44 C ATOM 673 C ILE A 63 -6.818 -6.834 -2.924 1.00 72.02 C ATOM 674 O ILE A 63 -6.770 -6.086 -3.899 1.00 53.43 O ATOM 675 CB ILE A 63 -8.202 -8.903 -2.744 1.00 23.44 C ATOM 676 CG1 ILE A 63 -8.205 -9.136 -4.256 1.00 24.21 C ATOM 677 CG2 ILE A 63 -9.430 -9.533 -2.103 1.00 3.31 C ATOM 678 CD1 ILE A 63 -7.615 -10.468 -4.663 1.00 63.23 C ATOM 0 H ILE A 63 -9.129 -6.422 -4.011 1.00 65.34 H new ATOM 0 HA ILE A 63 -8.227 -7.252 -1.356 1.00 43.44 H new ATOM 0 HB ILE A 63 -7.314 -9.376 -2.325 1.00 23.44 H new ATOM 0 HG12 ILE A 63 -9.229 -9.074 -4.623 1.00 24.21 H new ATOM 0 HG13 ILE A 63 -7.644 -8.336 -4.740 1.00 24.21 H new ATOM 0 HG21 ILE A 63 -9.453 -10.599 -2.331 1.00 3.31 H new ATOM 0 HG22 ILE A 63 -9.388 -9.394 -1.023 1.00 3.31 H new ATOM 0 HG23 ILE A 63 -10.329 -9.058 -2.495 1.00 3.31 H new ATOM 0 HD11 ILE A 63 -7.650 -10.565 -5.748 1.00 63.23 H new ATOM 0 HD12 ILE A 63 -6.580 -10.525 -4.327 1.00 63.23 H new ATOM 0 HD13 ILE A 63 -8.190 -11.275 -4.208 1.00 63.23 H new ATOM 690 N ASN A 64 -5.739 -7.202 -2.241 1.00 73.40 N ATOM 691 CA ASN A 64 -4.407 -6.736 -2.607 1.00 62.43 C ATOM 692 C ASN A 64 -3.755 -7.685 -3.608 1.00 63.43 C ATOM 693 O ASN A 64 -3.859 -8.906 -3.482 1.00 51.53 O ATOM 694 CB ASN A 64 -3.528 -6.609 -1.361 1.00 40.14 C ATOM 695 CG ASN A 64 -2.499 -5.502 -1.490 1.00 73.11 C ATOM 696 OD1 ASN A 64 -1.294 -5.754 -1.472 1.00 75.13 O ATOM 697 ND2 ASN A 64 -2.972 -4.268 -1.621 1.00 3.14 N ATOM 0 H ASN A 64 -5.761 -7.822 -1.431 1.00 73.40 H new ATOM 0 HA ASN A 64 -4.508 -5.756 -3.074 1.00 62.43 H new ATOM 0 HB2 ASN A 64 -4.158 -6.416 -0.493 1.00 40.14 H new ATOM 0 HB3 ASN A 64 -3.019 -7.556 -1.181 1.00 40.14 H new ATOM 0 HD21 ASN A 64 -2.328 -3.482 -1.712 1.00 3.14 H new ATOM 0 HD22 ASN A 64 -3.979 -4.106 -1.631 1.00 3.14 H new ATOM 704 N VAL A 65 -3.081 -7.116 -4.603 1.00 21.12 N ATOM 705 CA VAL A 65 -2.410 -7.911 -5.625 1.00 1.52 C ATOM 706 C VAL A 65 -0.956 -7.481 -5.788 1.00 72.30 C ATOM 707 O VAL A 65 -0.576 -6.354 -5.471 1.00 55.22 O ATOM 708 CB VAL A 65 -3.124 -7.794 -6.985 1.00 22.24 C ATOM 709 CG1 VAL A 65 -4.376 -8.658 -7.006 1.00 43.02 C ATOM 710 CG2 VAL A 65 -3.463 -6.342 -7.285 1.00 62.14 C ATOM 0 H VAL A 65 -2.985 -6.108 -4.723 1.00 21.12 H new ATOM 0 HA VAL A 65 -2.444 -8.949 -5.293 1.00 1.52 H new ATOM 0 HB VAL A 65 -2.450 -8.154 -7.762 1.00 22.24 H new ATOM 0 HG11 VAL A 65 -4.867 -8.563 -7.974 1.00 43.02 H new ATOM 0 HG12 VAL A 65 -4.102 -9.700 -6.839 1.00 43.02 H new ATOM 0 HG13 VAL A 65 -5.057 -8.331 -6.220 1.00 43.02 H new ATOM 0 HG21 VAL A 65 -3.967 -6.278 -8.249 1.00 62.14 H new ATOM 0 HG22 VAL A 65 -4.119 -5.953 -6.506 1.00 62.14 H new ATOM 0 HG23 VAL A 65 -2.546 -5.753 -7.315 1.00 62.14 H new ATOM 720 N PRO A 66 -0.121 -8.401 -6.295 1.00 12.50 N ATOM 721 CA PRO A 66 1.305 -8.140 -6.513 1.00 73.02 C ATOM 722 C PRO A 66 1.546 -7.152 -7.649 1.00 43.20 C ATOM 723 O PRO A 66 1.588 -7.533 -8.819 1.00 63.11 O ATOM 724 CB PRO A 66 1.866 -9.518 -6.875 1.00 13.44 C ATOM 725 CG PRO A 66 0.705 -10.264 -7.435 1.00 33.31 C ATOM 726 CD PRO A 66 -0.505 -9.765 -6.695 1.00 11.23 C ATOM 0 HA PRO A 66 1.775 -7.689 -5.639 1.00 73.02 H new ATOM 0 HB2 PRO A 66 2.674 -9.438 -7.603 1.00 13.44 H new ATOM 0 HB3 PRO A 66 2.275 -10.022 -5.999 1.00 13.44 H new ATOM 0 HG2 PRO A 66 0.608 -10.087 -8.506 1.00 33.31 H new ATOM 0 HG3 PRO A 66 0.830 -11.338 -7.299 1.00 33.31 H new ATOM 0 HD2 PRO A 66 -1.392 -9.763 -7.329 1.00 11.23 H new ATOM 0 HD3 PRO A 66 -0.733 -10.388 -5.830 1.00 11.23 H new ATOM 734 N CYS A 67 1.705 -5.880 -7.297 1.00 62.31 N ATOM 735 CA CYS A 67 1.943 -4.836 -8.287 1.00 32.44 C ATOM 736 C CYS A 67 3.245 -5.089 -9.042 1.00 13.24 C ATOM 737 O CYS A 67 4.254 -5.469 -8.448 1.00 32.40 O ATOM 738 CB CYS A 67 1.990 -3.465 -7.610 1.00 43.23 C ATOM 739 SG CYS A 67 1.409 -2.096 -8.663 1.00 32.33 S ATOM 0 H CYS A 67 1.673 -5.548 -6.333 1.00 62.31 H new ATOM 0 HA CYS A 67 1.121 -4.853 -9.002 1.00 32.44 H new ATOM 0 HB2 CYS A 67 1.382 -3.497 -6.706 1.00 43.23 H new ATOM 0 HB3 CYS A 67 3.014 -3.260 -7.298 1.00 43.23 H new