USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 18 MET CE :methyl -141:sc= -3.83! (180deg=-3!) USER MOD Set 1.2: A 21 MET CE :methyl -178:sc= -3.85 (180deg=-3.91) USER MOD Single : A 14 SER OG : rot -100:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.585 K(o=-0.58,f=-5.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.299 K(o=-0.3,f=-4.4!) USER MOD Single : A 36 THR OG1 : rot 74:sc= 0.815 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 51:sc= -0.481 USER MOD Single : A 49 GLN : amide:sc= -0.0264 X(o=-0.026,f=-0.026) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 1.984 -14.039 -3.217 1.00 54.23 N ATOM 75 CA ALA A 7 1.116 -15.166 -3.535 1.00 61.24 C ATOM 76 C ALA A 7 0.667 -15.888 -2.269 1.00 44.12 C ATOM 77 O ALA A 7 0.974 -15.459 -1.157 1.00 4.21 O ATOM 78 CB ALA A 7 1.827 -16.132 -4.472 1.00 4.23 C ATOM 0 HA ALA A 7 0.228 -14.779 -4.035 1.00 61.24 H new ATOM 0 HB1 ALA A 7 1.167 -16.969 -4.701 1.00 4.23 H new ATOM 0 HB2 ALA A 7 2.092 -15.616 -5.395 1.00 4.23 H new ATOM 0 HB3 ALA A 7 2.732 -16.504 -3.992 1.00 4.23 H new ATOM 84 N ASP A 8 -0.061 -16.985 -2.446 1.00 3.12 N ATOM 85 CA ASP A 8 -0.552 -17.767 -1.317 1.00 4.42 C ATOM 86 C ASP A 8 -0.123 -19.225 -1.439 1.00 24.55 C ATOM 87 O ASP A 8 0.221 -19.709 -2.517 1.00 62.13 O ATOM 88 CB ASP A 8 -2.076 -17.676 -1.231 1.00 0.14 C ATOM 89 CG ASP A 8 -2.542 -16.903 -0.013 1.00 1.24 C ATOM 90 OD1 ASP A 8 -1.849 -15.941 0.381 1.00 23.33 O ATOM 91 OD2 ASP A 8 -3.600 -17.259 0.546 1.00 12.43 O ATOM 0 H ASP A 8 -0.324 -17.353 -3.360 1.00 3.12 H new ATOM 0 HA ASP A 8 -0.119 -17.355 -0.405 1.00 4.42 H new ATOM 0 HB2 ASP A 8 -2.460 -17.196 -2.131 1.00 0.14 H new ATOM 0 HB3 ASP A 8 -2.496 -18.681 -1.202 1.00 0.14 H new ATOM 96 N PRO A 9 -0.141 -19.945 -0.306 1.00 52.54 N ATOM 97 CA PRO A 9 0.244 -21.358 -0.260 1.00 75.31 C ATOM 98 C PRO A 9 -0.767 -22.257 -0.964 1.00 34.55 C ATOM 99 O PRO A 9 -0.406 -23.289 -1.531 1.00 1.51 O ATOM 100 CB PRO A 9 0.282 -21.667 1.239 1.00 54.33 C ATOM 101 CG PRO A 9 -0.648 -20.677 1.853 1.00 63.43 C ATOM 102 CD PRO A 9 -0.540 -19.433 1.016 1.00 42.14 C ATOM 0 HA PRO A 9 1.190 -21.540 -0.770 1.00 75.31 H new ATOM 0 HB2 PRO A 9 -0.038 -22.689 1.441 1.00 54.33 H new ATOM 0 HB3 PRO A 9 1.291 -21.564 1.639 1.00 54.33 H new ATOM 0 HG2 PRO A 9 -1.670 -21.055 1.861 1.00 63.43 H new ATOM 0 HG3 PRO A 9 -0.375 -20.475 2.889 1.00 63.43 H new ATOM 0 HD2 PRO A 9 -1.488 -18.896 0.970 1.00 42.14 H new ATOM 0 HD3 PRO A 9 0.199 -18.741 1.419 1.00 42.14 H new ATOM 110 N ARG A 10 -2.035 -21.860 -0.923 1.00 21.03 N ATOM 111 CA ARG A 10 -3.098 -22.631 -1.556 1.00 11.02 C ATOM 112 C ARG A 10 -3.316 -22.176 -2.996 1.00 63.20 C ATOM 113 O ARG A 10 -4.302 -22.548 -3.634 1.00 10.15 O ATOM 114 CB ARG A 10 -4.399 -22.492 -0.764 1.00 13.34 C ATOM 115 CG ARG A 10 -4.588 -23.569 0.292 1.00 71.23 C ATOM 116 CD ARG A 10 -3.899 -23.198 1.596 1.00 72.52 C ATOM 117 NE ARG A 10 -4.163 -24.174 2.650 1.00 4.24 N ATOM 118 CZ ARG A 10 -3.421 -24.289 3.747 1.00 53.03 C ATOM 119 NH1 ARG A 10 -2.377 -23.494 3.931 1.00 2.53 N ATOM 120 NH2 ARG A 10 -3.725 -25.201 4.661 1.00 23.14 N ATOM 0 H ARG A 10 -2.351 -21.009 -0.458 1.00 21.03 H new ATOM 0 HA ARG A 10 -2.796 -23.678 -1.565 1.00 11.02 H new ATOM 0 HB2 ARG A 10 -4.418 -21.515 -0.281 1.00 13.34 H new ATOM 0 HB3 ARG A 10 -5.241 -22.522 -1.456 1.00 13.34 H new ATOM 0 HG2 ARG A 10 -5.652 -23.721 0.472 1.00 71.23 H new ATOM 0 HG3 ARG A 10 -4.189 -24.514 -0.075 1.00 71.23 H new ATOM 0 HD2 ARG A 10 -2.824 -23.125 1.430 1.00 72.52 H new ATOM 0 HD3 ARG A 10 -4.239 -22.214 1.919 1.00 72.52 H new ATOM 0 HE ARG A 10 -4.960 -24.801 2.538 1.00 4.24 H new ATOM 0 HH11 ARG A 10 -2.141 -22.792 3.230 1.00 2.53 H new ATOM 0 HH12 ARG A 10 -1.809 -23.584 4.774 1.00 2.53 H new ATOM 0 HH21 ARG A 10 -4.528 -25.814 4.522 1.00 23.14 H new ATOM 0 HH22 ARG A 10 -3.156 -25.289 5.503 1.00 23.14 H new ATOM 134 N LEU A 11 -2.389 -21.370 -3.503 1.00 15.14 N ATOM 135 CA LEU A 11 -2.480 -20.863 -4.868 1.00 23.43 C ATOM 136 C LEU A 11 -1.267 -21.290 -5.688 1.00 62.52 C ATOM 137 O LEU A 11 -1.406 -21.812 -6.795 1.00 14.10 O ATOM 138 CB LEU A 11 -2.593 -19.338 -4.860 1.00 52.02 C ATOM 139 CG LEU A 11 -2.512 -18.652 -6.225 1.00 35.25 C ATOM 140 CD1 LEU A 11 -3.761 -18.943 -7.043 1.00 21.12 C ATOM 141 CD2 LEU A 11 -2.320 -17.152 -6.057 1.00 30.02 C ATOM 0 H LEU A 11 -1.566 -21.054 -2.990 1.00 15.14 H new ATOM 0 HA LEU A 11 -3.374 -21.285 -5.328 1.00 23.43 H new ATOM 0 HB2 LEU A 11 -3.540 -19.066 -4.395 1.00 52.02 H new ATOM 0 HB3 LEU A 11 -1.801 -18.938 -4.227 1.00 52.02 H new ATOM 0 HG LEU A 11 -1.650 -19.051 -6.761 1.00 35.25 H new ATOM 0 HD11 LEU A 11 -3.686 -18.447 -8.011 1.00 21.12 H new ATOM 0 HD12 LEU A 11 -3.855 -20.019 -7.193 1.00 21.12 H new ATOM 0 HD13 LEU A 11 -4.638 -18.572 -6.512 1.00 21.12 H new ATOM 0 HD21 LEU A 11 -2.264 -16.680 -7.038 1.00 30.02 H new ATOM 0 HD22 LEU A 11 -3.162 -16.737 -5.502 1.00 30.02 H new ATOM 0 HD23 LEU A 11 -1.396 -16.962 -5.510 1.00 30.02 H new ATOM 153 N ILE A 12 -0.078 -21.068 -5.137 1.00 53.25 N ATOM 154 CA ILE A 12 1.158 -21.433 -5.817 1.00 45.31 C ATOM 155 C ILE A 12 1.132 -22.891 -6.261 1.00 22.44 C ATOM 156 O ILE A 12 1.758 -23.259 -7.254 1.00 24.21 O ATOM 157 CB ILE A 12 2.385 -21.204 -4.915 1.00 23.24 C ATOM 158 CG1 ILE A 12 2.274 -22.047 -3.643 1.00 20.25 C ATOM 159 CG2 ILE A 12 2.521 -19.729 -4.569 1.00 10.13 C ATOM 160 CD1 ILE A 12 3.035 -23.353 -3.714 1.00 51.42 C ATOM 0 H ILE A 12 0.055 -20.637 -4.222 1.00 53.25 H new ATOM 0 HA ILE A 12 1.237 -20.791 -6.694 1.00 45.31 H new ATOM 0 HB ILE A 12 3.279 -21.513 -5.457 1.00 23.24 H new ATOM 0 HG12 ILE A 12 2.644 -21.466 -2.798 1.00 20.25 H new ATOM 0 HG13 ILE A 12 1.223 -22.259 -3.448 1.00 20.25 H new ATOM 0 HG21 ILE A 12 3.393 -19.584 -3.931 1.00 10.13 H new ATOM 0 HG22 ILE A 12 2.641 -19.150 -5.485 1.00 10.13 H new ATOM 0 HG23 ILE A 12 1.627 -19.395 -4.043 1.00 10.13 H new ATOM 0 HD11 ILE A 12 2.911 -23.898 -2.778 1.00 51.42 H new ATOM 0 HD12 ILE A 12 2.650 -23.954 -4.537 1.00 51.42 H new ATOM 0 HD13 ILE A 12 4.093 -23.149 -3.878 1.00 51.42 H new ATOM 172 N GLU A 13 0.402 -23.717 -5.518 1.00 33.23 N ATOM 173 CA GLU A 13 0.293 -25.136 -5.836 1.00 23.12 C ATOM 174 C GLU A 13 -0.190 -25.337 -7.269 1.00 53.01 C ATOM 175 O GLU A 13 0.313 -26.198 -7.990 1.00 72.43 O ATOM 176 CB GLU A 13 -0.662 -25.828 -4.862 1.00 35.23 C ATOM 177 CG GLU A 13 -2.053 -25.217 -4.836 1.00 13.12 C ATOM 178 CD GLU A 13 -3.033 -25.957 -5.726 1.00 64.10 C ATOM 179 OE1 GLU A 13 -2.578 -26.694 -6.625 1.00 64.22 O ATOM 180 OE2 GLU A 13 -4.255 -25.799 -5.523 1.00 3.24 O ATOM 0 H GLU A 13 -0.122 -23.428 -4.692 1.00 33.23 H new ATOM 0 HA GLU A 13 1.283 -25.581 -5.739 1.00 23.12 H new ATOM 0 HB2 GLU A 13 -0.742 -26.881 -5.131 1.00 35.23 H new ATOM 0 HB3 GLU A 13 -0.237 -25.787 -3.859 1.00 35.23 H new ATOM 0 HG2 GLU A 13 -2.427 -25.217 -3.812 1.00 13.12 H new ATOM 0 HG3 GLU A 13 -1.994 -24.176 -5.154 1.00 13.12 H new ATOM 187 N SER A 14 -1.170 -24.536 -7.675 1.00 13.34 N ATOM 188 CA SER A 14 -1.726 -24.628 -9.020 1.00 3.43 C ATOM 189 C SER A 14 -0.748 -24.071 -10.050 1.00 61.44 C ATOM 190 O SER A 14 -0.448 -24.721 -11.053 1.00 23.12 O ATOM 191 CB SER A 14 -3.053 -23.871 -9.099 1.00 71.11 C ATOM 192 OG SER A 14 -4.058 -24.524 -8.343 1.00 11.01 O ATOM 0 H SER A 14 -1.596 -23.816 -7.091 1.00 13.34 H new ATOM 0 HA SER A 14 -1.903 -25.680 -9.243 1.00 3.43 H new ATOM 0 HB2 SER A 14 -2.918 -22.855 -8.729 1.00 71.11 H new ATOM 0 HB3 SER A 14 -3.369 -23.792 -10.139 1.00 71.11 H new ATOM 0 HG SER A 14 -4.630 -25.047 -8.942 1.00 11.01 H new ATOM 198 N LEU A 15 -0.254 -22.864 -9.797 1.00 31.53 N ATOM 199 CA LEU A 15 0.690 -22.219 -10.702 1.00 5.44 C ATOM 200 C LEU A 15 1.825 -23.168 -11.073 1.00 21.13 C ATOM 201 O LEU A 15 2.220 -23.255 -12.235 1.00 50.14 O ATOM 202 CB LEU A 15 1.259 -20.953 -10.058 1.00 43.21 C ATOM 203 CG LEU A 15 0.296 -19.772 -9.933 1.00 72.14 C ATOM 204 CD1 LEU A 15 0.307 -19.221 -8.516 1.00 22.20 C ATOM 205 CD2 LEU A 15 0.655 -18.683 -10.934 1.00 13.12 C ATOM 0 H LEU A 15 -0.492 -22.312 -8.973 1.00 31.53 H new ATOM 0 HA LEU A 15 0.155 -21.949 -11.613 1.00 5.44 H new ATOM 0 HB2 LEU A 15 1.621 -21.208 -9.062 1.00 43.21 H new ATOM 0 HB3 LEU A 15 2.123 -20.631 -10.639 1.00 43.21 H new ATOM 0 HG LEU A 15 -0.711 -20.124 -10.155 1.00 72.14 H new ATOM 0 HD11 LEU A 15 -0.384 -18.381 -8.447 1.00 22.20 H new ATOM 0 HD12 LEU A 15 0.001 -20.002 -7.820 1.00 22.20 H new ATOM 0 HD13 LEU A 15 1.313 -18.885 -8.264 1.00 22.20 H new ATOM 0 HD21 LEU A 15 -0.041 -17.850 -10.831 1.00 13.12 H new ATOM 0 HD22 LEU A 15 1.670 -18.334 -10.743 1.00 13.12 H new ATOM 0 HD23 LEU A 15 0.593 -19.084 -11.946 1.00 13.12 H new ATOM 217 N SER A 16 2.344 -23.880 -10.077 1.00 51.31 N ATOM 218 CA SER A 16 3.434 -24.822 -10.299 1.00 24.24 C ATOM 219 C SER A 16 3.112 -25.764 -11.455 1.00 31.24 C ATOM 220 O SER A 16 4.002 -26.180 -12.196 1.00 54.34 O ATOM 221 CB SER A 16 3.704 -25.630 -9.028 1.00 24.03 C ATOM 222 OG SER A 16 5.091 -25.867 -8.859 1.00 43.10 O ATOM 0 H SER A 16 2.027 -23.822 -9.109 1.00 51.31 H new ATOM 0 HA SER A 16 4.327 -24.252 -10.556 1.00 24.24 H new ATOM 0 HB2 SER A 16 3.316 -25.093 -8.163 1.00 24.03 H new ATOM 0 HB3 SER A 16 3.173 -26.581 -9.078 1.00 24.03 H new ATOM 0 HG SER A 16 5.237 -26.383 -8.039 1.00 43.10 H new ATOM 228 N GLN A 17 1.833 -26.096 -11.600 1.00 22.30 N ATOM 229 CA GLN A 17 1.393 -26.990 -12.665 1.00 12.32 C ATOM 230 C GLN A 17 1.282 -26.244 -13.990 1.00 53.43 C ATOM 231 O GLN A 17 1.632 -26.775 -15.044 1.00 1.43 O ATOM 232 CB GLN A 17 0.046 -27.620 -12.306 1.00 52.22 C ATOM 233 CG GLN A 17 -0.028 -28.124 -10.874 1.00 62.52 C ATOM 234 CD GLN A 17 -0.552 -29.544 -10.782 1.00 11.12 C ATOM 235 OE1 GLN A 17 -1.245 -30.022 -11.681 1.00 10.34 O ATOM 236 NE2 GLN A 17 -0.223 -30.227 -9.692 1.00 13.14 N ATOM 0 H GLN A 17 1.084 -25.760 -10.994 1.00 22.30 H new ATOM 0 HA GLN A 17 2.137 -27.779 -12.774 1.00 12.32 H new ATOM 0 HB2 GLN A 17 -0.743 -26.885 -12.465 1.00 52.22 H new ATOM 0 HB3 GLN A 17 -0.150 -28.450 -12.985 1.00 52.22 H new ATOM 0 HG2 GLN A 17 0.964 -28.077 -10.424 1.00 62.52 H new ATOM 0 HG3 GLN A 17 -0.673 -27.464 -10.293 1.00 62.52 H new ATOM 0 HE21 GLN A 17 0.353 -29.792 -8.972 1.00 13.14 H new ATOM 0 HE22 GLN A 17 -0.547 -31.187 -9.575 1.00 13.14 H new ATOM 245 N MET A 18 0.791 -25.010 -13.930 1.00 5.31 N ATOM 246 CA MET A 18 0.635 -24.191 -15.126 1.00 41.52 C ATOM 247 C MET A 18 1.994 -23.810 -15.706 1.00 12.34 C ATOM 248 O MET A 18 2.301 -24.128 -16.855 1.00 51.44 O ATOM 249 CB MET A 18 -0.167 -22.928 -14.805 1.00 32.24 C ATOM 250 CG MET A 18 -1.468 -23.206 -14.068 1.00 43.12 C ATOM 251 SD MET A 18 -2.923 -22.892 -15.086 1.00 3.33 S ATOM 252 CE MET A 18 -2.462 -23.725 -16.602 1.00 64.25 C ATOM 0 H MET A 18 0.495 -24.556 -13.066 1.00 5.31 H new ATOM 0 HA MET A 18 0.094 -24.777 -15.869 1.00 41.52 H new ATOM 0 HB2 MET A 18 0.448 -22.261 -14.201 1.00 32.24 H new ATOM 0 HB3 MET A 18 -0.390 -22.403 -15.734 1.00 32.24 H new ATOM 0 HG2 MET A 18 -1.479 -24.244 -13.736 1.00 43.12 H new ATOM 0 HG3 MET A 18 -1.514 -22.585 -13.173 1.00 43.12 H new ATOM 0 HE1 MET A 18 -2.794 -23.135 -17.457 1.00 64.25 H new ATOM 0 HE2 MET A 18 -1.379 -23.840 -16.639 1.00 64.25 H new ATOM 0 HE3 MET A 18 -2.932 -24.708 -16.635 1.00 64.25 H new ATOM 262 N LEU A 19 2.804 -23.127 -14.904 1.00 33.34 N ATOM 263 CA LEU A 19 4.130 -22.703 -15.337 1.00 43.32 C ATOM 264 C LEU A 19 4.946 -23.891 -15.837 1.00 52.34 C ATOM 265 O LEU A 19 5.754 -23.759 -16.756 1.00 44.41 O ATOM 266 CB LEU A 19 4.867 -22.011 -14.189 1.00 32.45 C ATOM 267 CG LEU A 19 4.092 -20.913 -13.459 1.00 21.53 C ATOM 268 CD1 LEU A 19 4.924 -20.338 -12.323 1.00 41.34 C ATOM 269 CD2 LEU A 19 3.679 -19.817 -14.429 1.00 45.45 C ATOM 0 H LEU A 19 2.565 -22.855 -13.950 1.00 33.34 H new ATOM 0 HA LEU A 19 4.008 -21.998 -16.159 1.00 43.32 H new ATOM 0 HB2 LEU A 19 5.157 -22.769 -13.461 1.00 32.45 H new ATOM 0 HB3 LEU A 19 5.787 -21.578 -14.583 1.00 32.45 H new ATOM 0 HG LEU A 19 3.190 -21.352 -13.034 1.00 21.53 H new ATOM 0 HD11 LEU A 19 4.357 -19.558 -11.815 1.00 41.34 H new ATOM 0 HD12 LEU A 19 5.168 -21.129 -11.614 1.00 41.34 H new ATOM 0 HD13 LEU A 19 5.844 -19.914 -12.725 1.00 41.34 H new ATOM 0 HD21 LEU A 19 3.129 -19.044 -13.892 1.00 45.45 H new ATOM 0 HD22 LEU A 19 4.568 -19.380 -14.884 1.00 45.45 H new ATOM 0 HD23 LEU A 19 3.044 -20.240 -15.207 1.00 45.45 H new ATOM 281 N SER A 20 4.726 -25.051 -15.228 1.00 61.40 N ATOM 282 CA SER A 20 5.442 -26.263 -15.610 1.00 52.04 C ATOM 283 C SER A 20 4.833 -26.880 -16.866 1.00 32.44 C ATOM 284 O SER A 20 5.518 -27.554 -17.634 1.00 42.13 O ATOM 285 CB SER A 20 5.417 -27.278 -14.466 1.00 3.22 C ATOM 286 OG SER A 20 6.217 -28.408 -14.769 1.00 1.31 O ATOM 0 H SER A 20 4.058 -25.178 -14.468 1.00 61.40 H new ATOM 0 HA SER A 20 6.476 -25.993 -15.823 1.00 52.04 H new ATOM 0 HB2 SER A 20 5.777 -26.808 -13.551 1.00 3.22 H new ATOM 0 HB3 SER A 20 4.391 -27.595 -14.279 1.00 3.22 H new ATOM 0 HG SER A 20 6.186 -29.041 -14.022 1.00 1.31 H new ATOM 292 N MET A 21 3.540 -26.645 -17.066 1.00 21.13 N ATOM 293 CA MET A 21 2.838 -27.177 -18.228 1.00 50.20 C ATOM 294 C MET A 21 3.142 -26.349 -19.472 1.00 54.54 C ATOM 295 O MET A 21 3.198 -26.876 -20.582 1.00 71.04 O ATOM 296 CB MET A 21 1.330 -27.201 -17.973 1.00 12.25 C ATOM 297 CG MET A 21 0.824 -28.534 -17.446 1.00 74.14 C ATOM 298 SD MET A 21 -0.970 -28.573 -17.264 1.00 22.12 S ATOM 299 CE MET A 21 -1.244 -27.093 -16.294 1.00 4.35 C ATOM 0 H MET A 21 2.958 -26.090 -16.439 1.00 21.13 H new ATOM 0 HA MET A 21 3.186 -28.196 -18.397 1.00 50.20 H new ATOM 0 HB2 MET A 21 1.078 -26.418 -17.258 1.00 12.25 H new ATOM 0 HB3 MET A 21 0.809 -26.965 -18.901 1.00 12.25 H new ATOM 0 HG2 MET A 21 1.134 -29.330 -18.124 1.00 74.14 H new ATOM 0 HG3 MET A 21 1.288 -28.739 -16.481 1.00 74.14 H new ATOM 0 HE1 MET A 21 -2.306 -26.997 -16.068 1.00 4.35 H new ATOM 0 HE2 MET A 21 -0.680 -27.158 -15.364 1.00 4.35 H new ATOM 0 HE3 MET A 21 -0.913 -26.221 -16.859 1.00 4.35 H new ATOM 309 N GLY A 22 3.336 -25.047 -19.279 1.00 63.42 N ATOM 310 CA GLY A 22 3.631 -24.168 -20.395 1.00 42.31 C ATOM 311 C GLY A 22 2.877 -22.855 -20.314 1.00 31.41 C ATOM 312 O GLY A 22 2.245 -22.433 -21.282 1.00 72.44 O ATOM 0 H GLY A 22 3.294 -24.586 -18.370 1.00 63.42 H new ATOM 0 HA2 GLY A 22 4.702 -23.967 -20.422 1.00 42.31 H new ATOM 0 HA3 GLY A 22 3.377 -24.672 -21.328 1.00 42.31 H new ATOM 316 N PHE A 23 2.941 -22.208 -19.155 1.00 23.51 N ATOM 317 CA PHE A 23 2.257 -20.937 -18.950 1.00 34.42 C ATOM 318 C PHE A 23 3.121 -19.979 -18.135 1.00 70.34 C ATOM 319 O PHE A 23 4.219 -20.330 -17.705 1.00 24.52 O ATOM 320 CB PHE A 23 0.919 -21.163 -18.242 1.00 1.24 C ATOM 321 CG PHE A 23 -0.069 -21.943 -19.061 1.00 23.44 C ATOM 322 CD1 PHE A 23 -0.077 -23.328 -19.025 1.00 33.41 C ATOM 323 CD2 PHE A 23 -0.988 -21.292 -19.867 1.00 34.03 C ATOM 324 CE1 PHE A 23 -0.985 -24.050 -19.777 1.00 52.11 C ATOM 325 CE2 PHE A 23 -1.899 -22.008 -20.621 1.00 21.13 C ATOM 326 CZ PHE A 23 -1.897 -23.389 -20.577 1.00 5.42 C ATOM 0 H PHE A 23 3.460 -22.543 -18.343 1.00 23.51 H new ATOM 0 HA PHE A 23 2.073 -20.490 -19.927 1.00 34.42 H new ATOM 0 HB2 PHE A 23 1.098 -21.690 -17.305 1.00 1.24 H new ATOM 0 HB3 PHE A 23 0.484 -20.197 -17.987 1.00 1.24 H new ATOM 0 HD1 PHE A 23 0.634 -23.850 -18.402 1.00 33.41 H new ATOM 0 HD2 PHE A 23 -0.993 -20.213 -19.907 1.00 34.03 H new ATOM 0 HE1 PHE A 23 -0.981 -25.129 -19.739 1.00 52.11 H new ATOM 0 HE2 PHE A 23 -2.612 -21.488 -21.244 1.00 21.13 H new ATOM 0 HZ PHE A 23 -2.607 -23.950 -21.167 1.00 5.42 H new ATOM 336 N SER A 24 2.617 -18.767 -17.929 1.00 13.11 N ATOM 337 CA SER A 24 3.344 -17.756 -17.170 1.00 55.33 C ATOM 338 C SER A 24 2.382 -16.881 -16.371 1.00 24.10 C ATOM 339 O SER A 24 1.193 -17.182 -16.265 1.00 64.42 O ATOM 340 CB SER A 24 4.180 -16.886 -18.111 1.00 24.15 C ATOM 341 OG SER A 24 4.669 -17.642 -19.205 1.00 22.43 O ATOM 0 H SER A 24 1.708 -18.461 -18.277 1.00 13.11 H new ATOM 0 HA SER A 24 4.008 -18.267 -16.473 1.00 55.33 H new ATOM 0 HB2 SER A 24 3.575 -16.058 -18.479 1.00 24.15 H new ATOM 0 HB3 SER A 24 5.016 -16.451 -17.563 1.00 24.15 H new ATOM 0 HG SER A 24 5.199 -17.063 -19.792 1.00 22.43 H new ATOM 347 N ASP A 25 2.907 -15.797 -15.810 1.00 54.11 N ATOM 348 CA ASP A 25 2.096 -14.877 -15.021 1.00 2.43 C ATOM 349 C ASP A 25 2.268 -13.443 -15.513 1.00 14.24 C ATOM 350 O ASP A 25 2.299 -12.504 -14.718 1.00 23.13 O ATOM 351 CB ASP A 25 2.475 -14.970 -13.542 1.00 34.32 C ATOM 352 CG ASP A 25 3.957 -14.752 -13.308 1.00 55.33 C ATOM 353 OD1 ASP A 25 4.746 -15.673 -13.604 1.00 44.12 O ATOM 354 OD2 ASP A 25 4.327 -13.659 -12.831 1.00 34.15 O ATOM 0 H ASP A 25 3.890 -15.534 -15.887 1.00 54.11 H new ATOM 0 HA ASP A 25 1.050 -15.160 -15.139 1.00 2.43 H new ATOM 0 HB2 ASP A 25 1.908 -14.229 -12.978 1.00 34.32 H new ATOM 0 HB3 ASP A 25 2.190 -15.949 -13.158 1.00 34.32 H new ATOM 359 N GLU A 26 2.378 -13.283 -16.828 1.00 5.24 N ATOM 360 CA GLU A 26 2.549 -11.963 -17.424 1.00 73.23 C ATOM 361 C GLU A 26 1.476 -10.999 -16.927 1.00 11.33 C ATOM 362 O GLU A 26 0.302 -11.126 -17.273 1.00 44.34 O ATOM 363 CB GLU A 26 2.496 -12.058 -18.951 1.00 21.55 C ATOM 364 CG GLU A 26 1.273 -12.793 -19.473 1.00 14.33 C ATOM 365 CD GLU A 26 1.383 -13.137 -20.945 1.00 65.33 C ATOM 366 OE1 GLU A 26 1.768 -12.249 -21.734 1.00 44.04 O ATOM 367 OE2 GLU A 26 1.085 -14.294 -21.309 1.00 23.14 O ATOM 0 H GLU A 26 2.352 -14.050 -17.500 1.00 5.24 H new ATOM 0 HA GLU A 26 3.525 -11.580 -17.124 1.00 73.23 H new ATOM 0 HB2 GLU A 26 2.511 -11.052 -19.370 1.00 21.55 H new ATOM 0 HB3 GLU A 26 3.393 -12.565 -19.306 1.00 21.55 H new ATOM 0 HG2 GLU A 26 1.132 -13.709 -18.899 1.00 14.33 H new ATOM 0 HG3 GLU A 26 0.388 -12.177 -19.313 1.00 14.33 H new ATOM 374 N GLY A 27 1.888 -10.034 -16.110 1.00 45.32 N ATOM 375 CA GLY A 27 0.952 -9.062 -15.577 1.00 74.01 C ATOM 376 C GLY A 27 0.243 -9.561 -14.334 1.00 23.45 C ATOM 377 O GLY A 27 0.235 -8.890 -13.303 1.00 44.50 O ATOM 0 H GLY A 27 2.854 -9.908 -15.808 1.00 45.32 H new ATOM 0 HA2 GLY A 27 1.484 -8.140 -15.342 1.00 74.01 H new ATOM 0 HA3 GLY A 27 0.213 -8.818 -16.340 1.00 74.01 H new ATOM 381 N GLY A 28 -0.356 -10.745 -14.430 1.00 44.31 N ATOM 382 CA GLY A 28 -1.063 -11.312 -13.298 1.00 34.55 C ATOM 383 C GLY A 28 -2.359 -11.987 -13.703 1.00 30.05 C ATOM 384 O GLY A 28 -3.402 -11.760 -13.090 1.00 55.33 O ATOM 0 H GLY A 28 -0.364 -11.321 -15.272 1.00 44.31 H new ATOM 0 HA2 GLY A 28 -0.420 -12.037 -12.798 1.00 34.55 H new ATOM 0 HA3 GLY A 28 -1.277 -10.524 -12.576 1.00 34.55 H new ATOM 388 N TRP A 29 -2.293 -12.817 -14.737 1.00 55.01 N ATOM 389 CA TRP A 29 -3.472 -13.525 -15.224 1.00 63.43 C ATOM 390 C TRP A 29 -3.590 -14.898 -14.572 1.00 62.40 C ATOM 391 O TRP A 29 -4.663 -15.503 -14.564 1.00 12.31 O ATOM 392 CB TRP A 29 -3.411 -13.673 -16.745 1.00 65.35 C ATOM 393 CG TRP A 29 -2.444 -14.724 -17.202 1.00 1.13 C ATOM 394 CD1 TRP A 29 -1.104 -14.567 -17.416 1.00 73.42 C ATOM 395 CD2 TRP A 29 -2.743 -16.092 -17.501 1.00 51.41 C ATOM 396 NE1 TRP A 29 -0.553 -15.756 -17.831 1.00 44.40 N ATOM 397 CE2 TRP A 29 -1.537 -16.706 -17.890 1.00 61.43 C ATOM 398 CE3 TRP A 29 -3.912 -16.857 -17.476 1.00 62.34 C ATOM 399 CZ2 TRP A 29 -1.469 -18.049 -18.252 1.00 71.12 C ATOM 400 CZ3 TRP A 29 -3.843 -18.190 -17.836 1.00 41.22 C ATOM 401 CH2 TRP A 29 -2.629 -18.775 -18.219 1.00 64.01 C ATOM 0 H TRP A 29 -1.437 -13.017 -15.254 1.00 55.01 H new ATOM 0 HA TRP A 29 -4.352 -12.940 -14.958 1.00 63.43 H new ATOM 0 HB2 TRP A 29 -4.405 -13.917 -17.119 1.00 65.35 H new ATOM 0 HB3 TRP A 29 -3.131 -12.716 -17.185 1.00 65.35 H new ATOM 0 HD1 TRP A 29 -0.558 -13.645 -17.279 1.00 73.42 H new ATOM 0 HE1 TRP A 29 0.430 -15.906 -18.058 1.00 44.40 H new ATOM 0 HE3 TRP A 29 -4.852 -16.415 -17.181 1.00 62.34 H new ATOM 0 HZ2 TRP A 29 -0.534 -18.502 -18.548 1.00 71.12 H new ATOM 0 HZ3 TRP A 29 -4.740 -18.791 -17.822 1.00 41.22 H new ATOM 0 HH2 TRP A 29 -2.608 -19.819 -18.494 1.00 64.01 H new ATOM 412 N LEU A 30 -2.482 -15.386 -14.026 1.00 25.32 N ATOM 413 CA LEU A 30 -2.461 -16.689 -13.370 1.00 73.31 C ATOM 414 C LEU A 30 -2.453 -16.535 -11.853 1.00 25.34 C ATOM 415 O LEU A 30 -2.399 -17.522 -11.117 1.00 54.33 O ATOM 416 CB LEU A 30 -1.238 -17.490 -13.820 1.00 43.40 C ATOM 417 CG LEU A 30 -1.308 -19.002 -13.603 1.00 3.41 C ATOM 418 CD1 LEU A 30 -2.426 -19.609 -14.435 1.00 72.22 C ATOM 419 CD2 LEU A 30 0.026 -19.651 -13.943 1.00 33.44 C ATOM 0 H LEU A 30 -1.586 -14.899 -14.024 1.00 25.32 H new ATOM 0 HA LEU A 30 -3.365 -17.227 -13.657 1.00 73.31 H new ATOM 0 HB2 LEU A 30 -1.077 -17.303 -14.882 1.00 43.40 H new ATOM 0 HB3 LEU A 30 -0.364 -17.108 -13.292 1.00 43.40 H new ATOM 0 HG LEU A 30 -1.523 -19.190 -12.551 1.00 3.41 H new ATOM 0 HD11 LEU A 30 -2.461 -20.686 -14.268 1.00 72.22 H new ATOM 0 HD12 LEU A 30 -3.378 -19.166 -14.144 1.00 72.22 H new ATOM 0 HD13 LEU A 30 -2.242 -19.412 -15.491 1.00 72.22 H new ATOM 0 HD21 LEU A 30 -0.042 -20.727 -13.783 1.00 33.44 H new ATOM 0 HD22 LEU A 30 0.271 -19.454 -14.987 1.00 33.44 H new ATOM 0 HD23 LEU A 30 0.805 -19.237 -13.303 1.00 33.44 H new ATOM 431 N THR A 31 -2.507 -15.290 -11.389 1.00 31.51 N ATOM 432 CA THR A 31 -2.507 -15.007 -9.959 1.00 45.34 C ATOM 433 C THR A 31 -3.928 -14.931 -9.413 1.00 42.44 C ATOM 434 O THR A 31 -4.151 -15.090 -8.213 1.00 71.13 O ATOM 435 CB THR A 31 -1.778 -13.685 -9.649 1.00 71.42 C ATOM 436 OG1 THR A 31 -1.776 -13.447 -8.237 1.00 63.12 O ATOM 437 CG2 THR A 31 -2.444 -12.520 -10.364 1.00 51.53 C ATOM 0 H THR A 31 -2.551 -14.462 -11.983 1.00 31.51 H new ATOM 0 HA THR A 31 -1.979 -15.828 -9.474 1.00 45.34 H new ATOM 0 HB THR A 31 -0.751 -13.769 -10.004 1.00 71.42 H new ATOM 0 HG1 THR A 31 -1.310 -12.606 -8.048 1.00 63.12 H new ATOM 0 HG21 THR A 31 -1.912 -11.598 -10.130 1.00 51.53 H new ATOM 0 HG22 THR A 31 -2.418 -12.691 -11.440 1.00 51.53 H new ATOM 0 HG23 THR A 31 -3.480 -12.435 -10.035 1.00 51.53 H new ATOM 445 N ARG A 32 -4.886 -14.687 -10.302 1.00 3.33 N ATOM 446 CA ARG A 32 -6.286 -14.589 -9.908 1.00 20.11 C ATOM 447 C ARG A 32 -7.122 -15.661 -10.601 1.00 63.21 C ATOM 448 O ARG A 32 -8.154 -16.090 -10.083 1.00 62.25 O ATOM 449 CB ARG A 32 -6.837 -13.202 -10.243 1.00 43.24 C ATOM 450 CG ARG A 32 -6.041 -12.065 -9.624 1.00 10.50 C ATOM 451 CD ARG A 32 -6.703 -11.547 -8.357 1.00 11.04 C ATOM 452 NE ARG A 32 -7.253 -10.206 -8.535 1.00 1.22 N ATOM 453 CZ ARG A 32 -7.814 -9.505 -7.555 1.00 62.34 C ATOM 454 NH1 ARG A 32 -7.898 -10.016 -6.335 1.00 31.12 N ATOM 455 NH2 ARG A 32 -8.291 -8.291 -7.796 1.00 13.11 N ATOM 0 H ARG A 32 -4.718 -14.554 -11.299 1.00 3.33 H new ATOM 0 HA ARG A 32 -6.346 -14.745 -8.831 1.00 20.11 H new ATOM 0 HB2 ARG A 32 -6.850 -13.077 -11.326 1.00 43.24 H new ATOM 0 HB3 ARG A 32 -7.870 -13.139 -9.902 1.00 43.24 H new ATOM 0 HG2 ARG A 32 -5.032 -12.408 -9.395 1.00 10.50 H new ATOM 0 HG3 ARG A 32 -5.945 -11.252 -10.344 1.00 10.50 H new ATOM 0 HD2 ARG A 32 -7.500 -12.229 -8.060 1.00 11.04 H new ATOM 0 HD3 ARG A 32 -5.974 -11.535 -7.546 1.00 11.04 H new ATOM 0 HE ARG A 32 -7.204 -9.784 -9.462 1.00 1.22 H new ATOM 0 HH11 ARG A 32 -7.532 -10.949 -6.147 1.00 31.12 H new ATOM 0 HH12 ARG A 32 -8.329 -9.476 -5.585 1.00 31.12 H new ATOM 0 HH21 ARG A 32 -8.227 -7.895 -8.734 1.00 13.11 H new ATOM 0 HH22 ARG A 32 -8.721 -7.754 -7.044 1.00 13.11 H new ATOM 469 N LEU A 33 -6.670 -16.089 -11.775 1.00 23.24 N ATOM 470 CA LEU A 33 -7.376 -17.111 -12.540 1.00 24.12 C ATOM 471 C LEU A 33 -7.675 -18.330 -11.674 1.00 31.35 C ATOM 472 O LEU A 33 -8.819 -18.779 -11.588 1.00 12.41 O ATOM 473 CB LEU A 33 -6.548 -17.527 -13.757 1.00 71.22 C ATOM 474 CG LEU A 33 -6.916 -18.869 -14.392 1.00 4.11 C ATOM 475 CD1 LEU A 33 -8.372 -18.872 -14.828 1.00 55.10 C ATOM 476 CD2 LEU A 33 -6.003 -19.168 -15.572 1.00 60.42 C ATOM 0 H LEU A 33 -5.818 -15.744 -12.218 1.00 23.24 H new ATOM 0 HA LEU A 33 -8.322 -16.688 -12.878 1.00 24.12 H new ATOM 0 HB2 LEU A 33 -6.640 -16.751 -14.517 1.00 71.22 H new ATOM 0 HB3 LEU A 33 -5.499 -17.562 -13.463 1.00 71.22 H new ATOM 0 HG LEU A 33 -6.781 -19.652 -13.646 1.00 4.11 H new ATOM 0 HD11 LEU A 33 -8.615 -19.835 -15.277 1.00 55.10 H new ATOM 0 HD12 LEU A 33 -9.012 -18.704 -13.962 1.00 55.10 H new ATOM 0 HD13 LEU A 33 -8.535 -18.079 -15.558 1.00 55.10 H new ATOM 0 HD21 LEU A 33 -6.279 -20.126 -16.012 1.00 60.42 H new ATOM 0 HD22 LEU A 33 -6.106 -18.382 -16.320 1.00 60.42 H new ATOM 0 HD23 LEU A 33 -4.969 -19.210 -15.230 1.00 60.42 H new ATOM 488 N LEU A 34 -6.641 -18.861 -11.031 1.00 62.40 N ATOM 489 CA LEU A 34 -6.793 -20.028 -10.168 1.00 70.04 C ATOM 490 C LEU A 34 -7.772 -19.742 -9.034 1.00 22.41 C ATOM 491 O LEU A 34 -8.659 -20.547 -8.751 1.00 12.43 O ATOM 492 CB LEU A 34 -5.437 -20.443 -9.595 1.00 30.20 C ATOM 493 CG LEU A 34 -4.490 -21.157 -10.561 1.00 0.45 C ATOM 494 CD1 LEU A 34 -5.189 -22.336 -11.220 1.00 5.32 C ATOM 495 CD2 LEU A 34 -3.970 -20.187 -11.611 1.00 42.25 C ATOM 0 H LEU A 34 -5.688 -18.502 -11.091 1.00 62.40 H new ATOM 0 HA LEU A 34 -7.191 -20.845 -10.769 1.00 70.04 H new ATOM 0 HB2 LEU A 34 -4.936 -19.551 -9.219 1.00 30.20 H new ATOM 0 HB3 LEU A 34 -5.611 -21.096 -8.739 1.00 30.20 H new ATOM 0 HG LEU A 34 -3.640 -21.537 -9.994 1.00 0.45 H new ATOM 0 HD11 LEU A 34 -4.500 -22.832 -11.904 1.00 5.32 H new ATOM 0 HD12 LEU A 34 -5.511 -23.042 -10.455 1.00 5.32 H new ATOM 0 HD13 LEU A 34 -6.057 -21.980 -11.775 1.00 5.32 H new ATOM 0 HD21 LEU A 34 -3.298 -20.712 -12.290 1.00 42.25 H new ATOM 0 HD22 LEU A 34 -4.808 -19.777 -12.175 1.00 42.25 H new ATOM 0 HD23 LEU A 34 -3.431 -19.376 -11.122 1.00 42.25 H new ATOM 507 N GLN A 35 -7.604 -18.592 -8.390 1.00 53.44 N ATOM 508 CA GLN A 35 -8.474 -18.200 -7.288 1.00 14.21 C ATOM 509 C GLN A 35 -9.940 -18.254 -7.706 1.00 12.43 C ATOM 510 O GLN A 35 -10.817 -18.564 -6.898 1.00 64.12 O ATOM 511 CB GLN A 35 -8.120 -16.792 -6.807 1.00 14.43 C ATOM 512 CG GLN A 35 -6.853 -16.736 -5.970 1.00 3.45 C ATOM 513 CD GLN A 35 -6.465 -15.320 -5.592 1.00 0.44 C ATOM 514 OE1 GLN A 35 -6.248 -14.471 -6.457 1.00 65.22 O ATOM 515 NE2 GLN A 35 -6.376 -15.056 -4.293 1.00 74.31 N ATOM 0 H GLN A 35 -6.874 -17.916 -8.612 1.00 53.44 H new ATOM 0 HA GLN A 35 -8.322 -18.904 -6.470 1.00 14.21 H new ATOM 0 HB2 GLN A 35 -8.003 -16.140 -7.673 1.00 14.43 H new ATOM 0 HB3 GLN A 35 -8.950 -16.398 -6.221 1.00 14.43 H new ATOM 0 HG2 GLN A 35 -6.995 -17.324 -5.063 1.00 3.45 H new ATOM 0 HG3 GLN A 35 -6.035 -17.197 -6.524 1.00 3.45 H new ATOM 0 HE21 GLN A 35 -6.564 -15.789 -3.609 1.00 74.31 H new ATOM 0 HE22 GLN A 35 -6.119 -14.120 -3.979 1.00 74.31 H new ATOM 524 N THR A 36 -10.201 -17.949 -8.973 1.00 41.33 N ATOM 525 CA THR A 36 -11.560 -17.961 -9.498 1.00 54.32 C ATOM 526 C THR A 36 -12.008 -19.379 -9.834 1.00 45.23 C ATOM 527 O THR A 36 -13.203 -19.667 -9.890 1.00 71.33 O ATOM 528 CB THR A 36 -11.684 -17.083 -10.758 1.00 62.53 C ATOM 529 OG1 THR A 36 -10.382 -16.738 -11.244 1.00 61.45 O ATOM 530 CG2 THR A 36 -12.472 -15.817 -10.461 1.00 2.32 C ATOM 0 H THR A 36 -9.488 -17.690 -9.655 1.00 41.33 H new ATOM 0 HA THR A 36 -12.203 -17.555 -8.717 1.00 54.32 H new ATOM 0 HB THR A 36 -12.217 -17.652 -11.520 1.00 62.53 H new ATOM 0 HG1 THR A 36 -9.976 -17.519 -11.675 1.00 61.45 H new ATOM 0 HG21 THR A 36 -12.546 -15.214 -11.366 1.00 2.32 H new ATOM 0 HG22 THR A 36 -13.472 -16.083 -10.119 1.00 2.32 H new ATOM 0 HG23 THR A 36 -11.963 -15.246 -9.685 1.00 2.32 H new ATOM 538 N LYS A 37 -11.040 -20.262 -10.057 1.00 11.02 N ATOM 539 CA LYS A 37 -11.333 -21.652 -10.386 1.00 13.14 C ATOM 540 C LYS A 37 -11.129 -22.553 -9.172 1.00 1.11 C ATOM 541 O LYS A 37 -11.070 -23.775 -9.298 1.00 25.23 O ATOM 542 CB LYS A 37 -10.445 -22.123 -11.539 1.00 43.01 C ATOM 543 CG LYS A 37 -10.588 -21.286 -12.798 1.00 73.15 C ATOM 544 CD LYS A 37 -12.039 -21.190 -13.241 1.00 44.44 C ATOM 545 CE LYS A 37 -12.148 -20.845 -14.719 1.00 14.33 C ATOM 546 NZ LYS A 37 -13.554 -20.927 -15.205 1.00 24.43 N ATOM 0 H LYS A 37 -10.045 -20.039 -10.016 1.00 11.02 H new ATOM 0 HA LYS A 37 -12.377 -21.714 -10.691 1.00 13.14 H new ATOM 0 HB2 LYS A 37 -9.404 -22.104 -11.216 1.00 43.01 H new ATOM 0 HB3 LYS A 37 -10.687 -23.160 -11.773 1.00 43.01 H new ATOM 0 HG2 LYS A 37 -10.195 -20.286 -12.618 1.00 73.15 H new ATOM 0 HG3 LYS A 37 -9.991 -21.724 -13.597 1.00 73.15 H new ATOM 0 HD2 LYS A 37 -12.543 -22.137 -13.049 1.00 44.44 H new ATOM 0 HD3 LYS A 37 -12.552 -20.431 -12.650 1.00 44.44 H new ATOM 0 HE2 LYS A 37 -11.764 -19.839 -14.886 1.00 14.33 H new ATOM 0 HE3 LYS A 37 -11.523 -21.525 -15.298 1.00 14.33 H new ATOM 0 HZ1 LYS A 37 -13.587 -20.685 -16.216 1.00 24.43 H new ATOM 0 HZ2 LYS A 37 -13.913 -21.894 -15.069 1.00 24.43 H new ATOM 0 HZ3 LYS A 37 -14.146 -20.260 -14.670 1.00 24.43 H new ATOM 560 N ASN A 38 -11.024 -21.941 -7.997 1.00 5.50 N ATOM 561 CA ASN A 38 -10.827 -22.688 -6.760 1.00 61.13 C ATOM 562 C ASN A 38 -9.529 -23.489 -6.809 1.00 75.45 C ATOM 563 O ASN A 38 -9.485 -24.645 -6.388 1.00 72.42 O ATOM 564 CB ASN A 38 -12.010 -23.627 -6.514 1.00 1.54 C ATOM 565 CG ASN A 38 -12.380 -23.716 -5.046 1.00 32.52 C ATOM 566 OD1 ASN A 38 -12.212 -24.760 -4.415 1.00 10.04 O ATOM 567 ND2 ASN A 38 -12.888 -22.620 -4.495 1.00 44.45 N ATOM 0 H ASN A 38 -11.072 -20.929 -7.875 1.00 5.50 H new ATOM 0 HA ASN A 38 -10.761 -21.974 -5.939 1.00 61.13 H new ATOM 0 HB2 ASN A 38 -12.872 -23.278 -7.083 1.00 1.54 H new ATOM 0 HB3 ASN A 38 -11.764 -24.622 -6.885 1.00 1.54 H new ATOM 0 HD21 ASN A 38 -13.156 -22.621 -3.511 1.00 44.45 H new ATOM 0 HD22 ASN A 38 -13.010 -21.777 -5.056 1.00 44.45 H new ATOM 574 N TYR A 39 -8.476 -22.867 -7.326 1.00 23.02 N ATOM 575 CA TYR A 39 -7.177 -23.522 -7.432 1.00 34.11 C ATOM 576 C TYR A 39 -7.289 -24.830 -8.210 1.00 0.13 C ATOM 577 O TYR A 39 -6.958 -25.900 -7.698 1.00 43.43 O ATOM 578 CB TYR A 39 -6.603 -23.791 -6.040 1.00 31.11 C ATOM 579 CG TYR A 39 -6.790 -22.642 -5.075 1.00 40.24 C ATOM 580 CD1 TYR A 39 -6.320 -21.370 -5.380 1.00 70.12 C ATOM 581 CD2 TYR A 39 -7.435 -22.827 -3.859 1.00 73.41 C ATOM 582 CE1 TYR A 39 -6.488 -20.317 -4.502 1.00 23.11 C ATOM 583 CE2 TYR A 39 -7.609 -21.780 -2.975 1.00 42.04 C ATOM 584 CZ TYR A 39 -7.133 -20.527 -3.301 1.00 51.11 C ATOM 585 OH TYR A 39 -7.303 -19.481 -2.423 1.00 23.22 O ATOM 0 H TYR A 39 -8.496 -21.910 -7.678 1.00 23.02 H new ATOM 0 HA TYR A 39 -6.505 -22.855 -7.972 1.00 34.11 H new ATOM 0 HB2 TYR A 39 -7.076 -24.682 -5.627 1.00 31.11 H new ATOM 0 HB3 TYR A 39 -5.539 -24.008 -6.131 1.00 31.11 H new ATOM 0 HD1 TYR A 39 -5.815 -21.202 -6.320 1.00 70.12 H new ATOM 0 HD2 TYR A 39 -7.807 -23.807 -3.600 1.00 73.41 H new ATOM 0 HE1 TYR A 39 -6.116 -19.335 -4.754 1.00 23.11 H new ATOM 0 HE2 TYR A 39 -8.115 -21.941 -2.034 1.00 42.04 H new ATOM 0 HH TYR A 39 -7.777 -19.797 -1.626 1.00 23.22 H new ATOM 595 N ASP A 40 -7.757 -24.735 -9.449 1.00 73.02 N ATOM 596 CA ASP A 40 -7.912 -25.909 -10.300 1.00 63.22 C ATOM 597 C ASP A 40 -6.909 -25.883 -11.449 1.00 62.14 C ATOM 598 O ASP A 40 -6.507 -24.815 -11.911 1.00 1.40 O ATOM 599 CB ASP A 40 -9.336 -25.982 -10.852 1.00 14.03 C ATOM 600 CG ASP A 40 -10.193 -26.989 -10.111 1.00 33.43 C ATOM 601 OD1 ASP A 40 -10.092 -28.195 -10.419 1.00 64.02 O ATOM 602 OD2 ASP A 40 -10.966 -26.572 -9.223 1.00 34.22 O ATOM 0 H ASP A 40 -8.036 -23.857 -9.887 1.00 73.02 H new ATOM 0 HA ASP A 40 -7.721 -26.794 -9.693 1.00 63.22 H new ATOM 0 HB2 ASP A 40 -9.799 -24.997 -10.787 1.00 14.03 H new ATOM 0 HB3 ASP A 40 -9.300 -26.248 -11.909 1.00 14.03 H new ATOM 607 N ILE A 41 -6.508 -27.065 -11.905 1.00 73.13 N ATOM 608 CA ILE A 41 -5.553 -27.177 -13.000 1.00 64.12 C ATOM 609 C ILE A 41 -6.257 -27.499 -14.314 1.00 22.42 C ATOM 610 O ILE A 41 -5.809 -27.095 -15.386 1.00 12.42 O ATOM 611 CB ILE A 41 -4.497 -28.262 -12.717 1.00 62.00 C ATOM 612 CG1 ILE A 41 -4.092 -28.238 -11.242 1.00 0.23 C ATOM 613 CG2 ILE A 41 -3.281 -28.063 -13.609 1.00 5.00 C ATOM 614 CD1 ILE A 41 -3.560 -26.898 -10.783 1.00 62.20 C ATOM 0 H ILE A 41 -6.830 -27.958 -11.533 1.00 73.13 H new ATOM 0 HA ILE A 41 -5.056 -26.211 -13.085 1.00 64.12 H new ATOM 0 HB ILE A 41 -4.931 -29.237 -12.939 1.00 62.00 H new ATOM 0 HG12 ILE A 41 -4.955 -28.505 -10.632 1.00 0.23 H new ATOM 0 HG13 ILE A 41 -3.332 -29.000 -11.070 1.00 0.23 H new ATOM 0 HG21 ILE A 41 -2.544 -28.837 -13.397 1.00 5.00 H new ATOM 0 HG22 ILE A 41 -3.583 -28.125 -14.655 1.00 5.00 H new ATOM 0 HG23 ILE A 41 -2.844 -27.083 -13.415 1.00 5.00 H new ATOM 0 HD11 ILE A 41 -3.293 -26.955 -9.728 1.00 62.20 H new ATOM 0 HD12 ILE A 41 -2.678 -26.637 -11.367 1.00 62.20 H new ATOM 0 HD13 ILE A 41 -4.326 -26.135 -10.923 1.00 62.20 H new ATOM 626 N GLY A 42 -7.364 -28.230 -14.222 1.00 22.31 N ATOM 627 CA GLY A 42 -8.114 -28.593 -15.410 1.00 63.31 C ATOM 628 C GLY A 42 -9.044 -27.488 -15.869 1.00 31.02 C ATOM 629 O GLY A 42 -9.507 -27.490 -17.009 1.00 20.40 O ATOM 0 H GLY A 42 -7.755 -28.577 -13.346 1.00 22.31 H new ATOM 0 HA2 GLY A 42 -7.419 -28.836 -16.214 1.00 63.31 H new ATOM 0 HA3 GLY A 42 -8.696 -29.492 -15.208 1.00 63.31 H new ATOM 633 N ALA A 43 -9.320 -26.541 -14.978 1.00 32.32 N ATOM 634 CA ALA A 43 -10.201 -25.425 -15.297 1.00 52.05 C ATOM 635 C ALA A 43 -9.410 -24.237 -15.833 1.00 5.33 C ATOM 636 O ALA A 43 -9.864 -23.530 -16.732 1.00 72.41 O ATOM 637 CB ALA A 43 -11.003 -25.018 -14.070 1.00 54.44 C ATOM 0 H ALA A 43 -8.946 -26.525 -14.029 1.00 32.32 H new ATOM 0 HA ALA A 43 -10.890 -25.750 -16.076 1.00 52.05 H new ATOM 0 HB1 ALA A 43 -11.657 -24.183 -14.323 1.00 54.44 H new ATOM 0 HB2 ALA A 43 -11.605 -25.862 -13.733 1.00 54.44 H new ATOM 0 HB3 ALA A 43 -10.322 -24.717 -13.274 1.00 54.44 H new ATOM 643 N ALA A 44 -8.223 -24.022 -15.273 1.00 53.44 N ATOM 644 CA ALA A 44 -7.368 -22.919 -15.696 1.00 31.42 C ATOM 645 C ALA A 44 -6.687 -23.231 -17.024 1.00 54.44 C ATOM 646 O ALA A 44 -6.171 -22.335 -17.694 1.00 53.12 O ATOM 647 CB ALA A 44 -6.329 -22.618 -14.626 1.00 50.31 C ATOM 0 H ALA A 44 -7.832 -24.597 -14.526 1.00 53.44 H new ATOM 0 HA ALA A 44 -7.995 -22.038 -15.837 1.00 31.42 H new ATOM 0 HB1 ALA A 44 -5.697 -21.793 -14.954 1.00 50.31 H new ATOM 0 HB2 ALA A 44 -6.831 -22.344 -13.698 1.00 50.31 H new ATOM 0 HB3 ALA A 44 -5.713 -23.502 -14.458 1.00 50.31 H new ATOM 653 N LEU A 45 -6.689 -24.505 -17.400 1.00 41.22 N ATOM 654 CA LEU A 45 -6.071 -24.935 -18.650 1.00 5.34 C ATOM 655 C LEU A 45 -6.929 -24.538 -19.847 1.00 22.34 C ATOM 656 O LEU A 45 -6.440 -24.458 -20.974 1.00 35.41 O ATOM 657 CB LEU A 45 -5.856 -26.449 -18.641 1.00 21.24 C ATOM 658 CG LEU A 45 -4.549 -26.938 -18.016 1.00 23.21 C ATOM 659 CD1 LEU A 45 -4.626 -28.426 -17.713 1.00 30.44 C ATOM 660 CD2 LEU A 45 -3.374 -26.640 -18.936 1.00 3.23 C ATOM 0 H LEU A 45 -7.111 -25.258 -16.858 1.00 41.22 H new ATOM 0 HA LEU A 45 -5.105 -24.438 -18.739 1.00 5.34 H new ATOM 0 HB2 LEU A 45 -6.686 -26.910 -18.106 1.00 21.24 H new ATOM 0 HB3 LEU A 45 -5.900 -26.808 -19.669 1.00 21.24 H new ATOM 0 HG LEU A 45 -4.395 -26.404 -17.078 1.00 23.21 H new ATOM 0 HD11 LEU A 45 -3.687 -28.756 -17.269 1.00 30.44 H new ATOM 0 HD12 LEU A 45 -5.443 -28.614 -17.016 1.00 30.44 H new ATOM 0 HD13 LEU A 45 -4.804 -28.977 -18.637 1.00 30.44 H new ATOM 0 HD21 LEU A 45 -2.452 -26.995 -18.475 1.00 3.23 H new ATOM 0 HD22 LEU A 45 -3.521 -27.146 -19.890 1.00 3.23 H new ATOM 0 HD23 LEU A 45 -3.306 -25.565 -19.103 1.00 3.23 H new ATOM 672 N ASP A 46 -8.209 -24.289 -19.593 1.00 61.34 N ATOM 673 CA ASP A 46 -9.135 -23.898 -20.650 1.00 10.54 C ATOM 674 C ASP A 46 -9.573 -22.447 -20.477 1.00 55.43 C ATOM 675 O ASP A 46 -10.613 -22.035 -20.994 1.00 1.33 O ATOM 676 CB ASP A 46 -10.358 -24.816 -20.651 1.00 60.14 C ATOM 677 CG ASP A 46 -10.644 -25.397 -22.022 1.00 41.34 C ATOM 678 OD1 ASP A 46 -9.786 -26.141 -22.541 1.00 74.24 O ATOM 679 OD2 ASP A 46 -11.725 -25.106 -22.577 1.00 2.14 O ATOM 0 H ASP A 46 -8.629 -24.351 -18.665 1.00 61.34 H new ATOM 0 HA ASP A 46 -8.619 -23.992 -21.606 1.00 10.54 H new ATOM 0 HB2 ASP A 46 -10.200 -25.628 -19.941 1.00 60.14 H new ATOM 0 HB3 ASP A 46 -11.229 -24.257 -20.307 1.00 60.14 H new ATOM 684 N THR A 47 -8.775 -21.675 -19.747 1.00 4.14 N ATOM 685 CA THR A 47 -9.081 -20.271 -19.504 1.00 2.11 C ATOM 686 C THR A 47 -8.123 -19.360 -20.264 1.00 32.13 C ATOM 687 O THR A 47 -8.017 -18.170 -19.966 1.00 42.24 O ATOM 688 CB THR A 47 -9.011 -19.932 -18.003 1.00 34.11 C ATOM 689 OG1 THR A 47 -9.581 -20.997 -17.233 1.00 62.05 O ATOM 690 CG2 THR A 47 -9.749 -18.635 -17.706 1.00 42.13 C ATOM 0 H THR A 47 -7.911 -21.999 -19.313 1.00 4.14 H new ATOM 0 HA THR A 47 -10.098 -20.103 -19.860 1.00 2.11 H new ATOM 0 HB THR A 47 -7.963 -19.807 -17.730 1.00 34.11 H new ATOM 0 HG1 THR A 47 -9.179 -21.848 -17.505 1.00 62.05 H new ATOM 0 HG21 THR A 47 -9.686 -18.416 -16.640 1.00 42.13 H new ATOM 0 HG22 THR A 47 -9.295 -17.821 -18.271 1.00 42.13 H new ATOM 0 HG23 THR A 47 -10.795 -18.738 -17.994 1.00 42.13 H new ATOM 698 N ILE A 48 -7.429 -19.926 -21.245 1.00 72.02 N ATOM 699 CA ILE A 48 -6.482 -19.163 -22.048 1.00 63.35 C ATOM 700 C ILE A 48 -6.872 -19.180 -23.522 1.00 71.35 C ATOM 701 O ILE A 48 -6.616 -18.223 -24.253 1.00 34.33 O ATOM 702 CB ILE A 48 -5.050 -19.712 -21.902 1.00 0.52 C ATOM 703 CG1 ILE A 48 -4.877 -20.389 -20.541 1.00 22.01 C ATOM 704 CG2 ILE A 48 -4.034 -18.593 -22.076 1.00 10.53 C ATOM 705 CD1 ILE A 48 -5.227 -21.861 -20.550 1.00 1.44 C ATOM 0 H ILE A 48 -7.505 -20.910 -21.503 1.00 72.02 H new ATOM 0 HA ILE A 48 -6.510 -18.138 -21.679 1.00 63.35 H new ATOM 0 HB ILE A 48 -4.880 -20.455 -22.681 1.00 0.52 H new ATOM 0 HG12 ILE A 48 -3.844 -20.271 -20.214 1.00 22.01 H new ATOM 0 HG13 ILE A 48 -5.503 -19.879 -19.808 1.00 22.01 H new ATOM 0 HG21 ILE A 48 -3.027 -18.996 -21.970 1.00 10.53 H new ATOM 0 HG22 ILE A 48 -4.146 -18.151 -23.066 1.00 10.53 H new ATOM 0 HG23 ILE A 48 -4.201 -17.829 -21.317 1.00 10.53 H new ATOM 0 HD11 ILE A 48 -5.081 -22.276 -19.553 1.00 1.44 H new ATOM 0 HD12 ILE A 48 -6.269 -21.986 -20.846 1.00 1.44 H new ATOM 0 HD13 ILE A 48 -4.584 -22.384 -21.258 1.00 1.44 H new ATOM 717 N GLN A 49 -7.494 -20.274 -23.952 1.00 11.43 N ATOM 718 CA GLN A 49 -7.921 -20.414 -25.339 1.00 20.22 C ATOM 719 C GLN A 49 -8.726 -19.198 -25.787 1.00 25.43 C ATOM 720 O GLN A 49 -8.511 -18.667 -26.876 1.00 52.24 O ATOM 721 CB GLN A 49 -8.755 -21.685 -25.512 1.00 14.55 C ATOM 722 CG GLN A 49 -8.081 -22.934 -24.968 1.00 51.11 C ATOM 723 CD GLN A 49 -6.688 -23.137 -25.531 1.00 74.33 C ATOM 724 OE1 GLN A 49 -5.710 -23.210 -24.787 1.00 61.03 O ATOM 725 NE2 GLN A 49 -6.592 -23.231 -26.852 1.00 45.53 N ATOM 0 H GLN A 49 -7.713 -21.075 -23.360 1.00 11.43 H new ATOM 0 HA GLN A 49 -7.029 -20.485 -25.962 1.00 20.22 H new ATOM 0 HB2 GLN A 49 -9.713 -21.552 -25.010 1.00 14.55 H new ATOM 0 HB3 GLN A 49 -8.967 -21.829 -26.571 1.00 14.55 H new ATOM 0 HG2 GLN A 49 -8.024 -22.867 -23.882 1.00 51.11 H new ATOM 0 HG3 GLN A 49 -8.694 -23.804 -25.202 1.00 51.11 H new ATOM 0 HE21 GLN A 49 -7.430 -23.165 -27.430 1.00 45.53 H new ATOM 0 HE22 GLN A 49 -5.681 -23.369 -27.289 1.00 45.53 H new ATOM 734 N TYR A 50 -9.652 -18.764 -24.940 1.00 3.44 N ATOM 735 CA TYR A 50 -10.491 -17.612 -25.249 1.00 45.15 C ATOM 736 C TYR A 50 -11.322 -17.201 -24.038 1.00 24.43 C ATOM 737 O TYR A 50 -11.930 -18.041 -23.375 1.00 31.42 O ATOM 738 CB TYR A 50 -11.411 -17.928 -26.430 1.00 1.33 C ATOM 739 CG TYR A 50 -12.533 -18.880 -26.084 1.00 73.24 C ATOM 740 CD1 TYR A 50 -13.749 -18.407 -25.607 1.00 34.44 C ATOM 741 CD2 TYR A 50 -12.378 -20.253 -26.235 1.00 5.52 C ATOM 742 CE1 TYR A 50 -14.778 -19.274 -25.289 1.00 44.20 C ATOM 743 CE2 TYR A 50 -13.401 -21.126 -25.921 1.00 64.13 C ATOM 744 CZ TYR A 50 -14.599 -20.632 -25.449 1.00 24.14 C ATOM 745 OH TYR A 50 -15.620 -21.499 -25.134 1.00 23.12 O ATOM 0 H TYR A 50 -9.841 -19.192 -24.034 1.00 3.44 H new ATOM 0 HA TYR A 50 -9.838 -16.781 -25.517 1.00 45.15 H new ATOM 0 HB2 TYR A 50 -11.837 -16.998 -26.807 1.00 1.33 H new ATOM 0 HB3 TYR A 50 -10.818 -18.357 -27.238 1.00 1.33 H new ATOM 0 HD1 TYR A 50 -13.893 -17.344 -25.482 1.00 34.44 H new ATOM 0 HD2 TYR A 50 -11.441 -20.644 -26.604 1.00 5.52 H new ATOM 0 HE1 TYR A 50 -15.717 -18.890 -24.917 1.00 44.20 H new ATOM 0 HE2 TYR A 50 -13.264 -22.190 -26.044 1.00 64.13 H new ATOM 0 HH TYR A 50 -15.332 -22.420 -25.305 1.00 23.12 H new