USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 494 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 63 LYS NZ :NH3+ -120:sc= 0.0501 (180deg=0) USER MOD Set 1.2: A 65 SER OG : rot 180:sc=-0.000408 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 53:sc= 1.11 USER MOD Single : A 15 LYS NZ :NH3+ -142:sc= 0.57 (180deg=-0.0167) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.556 X(o=-0.56,f=-0.72) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 99:sc= 0.746 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 8.585 -4.160 -5.795 1.00 52.22 N ATOM 42 CA CYS A 4 8.944 -5.197 -6.755 1.00 21.31 C ATOM 43 C CYS A 4 10.459 -5.370 -6.826 1.00 74.32 C ATOM 44 O CYS A 4 11.212 -4.587 -6.244 1.00 44.11 O ATOM 45 CB CYS A 4 8.394 -4.850 -8.141 1.00 51.15 C ATOM 46 SG CYS A 4 9.202 -3.419 -8.925 1.00 11.12 S ATOM 0 HA CYS A 4 8.503 -6.136 -6.421 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.505 -5.718 -8.792 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.326 -4.649 -8.056 1.00 51.15 H new ATOM 51 N ILE A 5 10.899 -6.400 -7.542 1.00 31.52 N ATOM 52 CA ILE A 5 12.322 -6.675 -7.690 1.00 72.10 C ATOM 53 C ILE A 5 12.981 -5.673 -8.632 1.00 53.01 C ATOM 54 O ILE A 5 12.710 -5.664 -9.833 1.00 4.05 O ATOM 55 CB ILE A 5 12.567 -8.100 -8.221 1.00 12.53 C ATOM 56 CG1 ILE A 5 11.970 -9.134 -7.265 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.058 -8.344 -8.411 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.379 -10.335 -7.967 1.00 31.22 C ATOM 0 H ILE A 5 10.290 -7.058 -8.029 1.00 31.52 H new ATOM 0 HA ILE A 5 12.766 -6.584 -6.699 1.00 72.10 H new ATOM 0 HB ILE A 5 12.075 -8.202 -9.188 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.745 -9.471 -6.577 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.196 -8.657 -6.664 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.216 -9.355 -8.787 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.456 -7.625 -9.127 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.570 -8.227 -7.456 1.00 31.52 H new ATOM 0 HD11 ILE A 5 10.974 -11.026 -7.228 1.00 31.22 H new ATOM 0 HD12 ILE A 5 10.581 -10.010 -8.635 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.155 -10.836 -8.546 1.00 31.22 H new ATOM 70 N ARG A 6 13.847 -4.830 -8.079 1.00 34.14 N ATOM 71 CA ARG A 6 14.546 -3.824 -8.870 1.00 41.52 C ATOM 72 C ARG A 6 15.228 -4.460 -10.078 1.00 31.32 C ATOM 73 O ARG A 6 15.540 -5.651 -10.073 1.00 14.52 O ATOM 74 CB ARG A 6 15.581 -3.097 -8.010 1.00 30.43 C ATOM 75 CG ARG A 6 14.968 -2.166 -6.977 1.00 22.22 C ATOM 76 CD ARG A 6 14.688 -2.890 -5.669 1.00 30.33 C ATOM 77 NE ARG A 6 14.705 -1.981 -4.526 1.00 51.53 N ATOM 78 CZ ARG A 6 15.817 -1.574 -3.927 1.00 44.12 C ATOM 79 NH1 ARG A 6 16.999 -1.990 -4.361 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 15.750 -0.746 -2.892 1.00 11.21 N ATOM 0 H ARG A 6 14.081 -4.824 -7.086 1.00 34.14 H new ATOM 0 HA ARG A 6 13.811 -3.103 -9.227 1.00 41.52 H new ATOM 0 HB2 ARG A 6 16.200 -3.835 -7.500 1.00 30.43 H new ATOM 0 HB3 ARG A 6 16.241 -2.522 -8.659 1.00 30.43 H new ATOM 0 HG2 ARG A 6 15.643 -1.330 -6.794 1.00 22.22 H new ATOM 0 HG3 ARG A 6 14.041 -1.748 -7.368 1.00 22.22 H new ATOM 0 HD2 ARG A 6 13.717 -3.381 -5.727 1.00 30.33 H new ATOM 0 HD3 ARG A 6 15.432 -3.672 -5.521 1.00 30.33 H new ATOM 0 HE ARG A 6 13.813 -1.640 -4.168 1.00 51.53 H new ATOM 0 HH11 ARG A 6 17.055 -2.625 -5.157 1.00 51.33 H new ATOM 0 HH12 ARG A 6 17.852 -1.675 -3.898 1.00 51.33 H new ATOM 0 HH21 ARG A 6 14.843 -0.422 -2.556 1.00 11.21 H new ATOM 0 HH22 ARG A 6 16.605 -0.434 -2.432 1.00 11.21 H new ATOM 94 N LYS A 7 15.458 -3.657 -11.111 1.00 12.45 N ATOM 95 CA LYS A 7 16.105 -4.139 -12.327 1.00 74.33 C ATOM 96 C LYS A 7 17.562 -4.501 -12.060 1.00 3.13 C ATOM 97 O LYS A 7 18.215 -3.899 -11.208 1.00 45.21 O ATOM 98 CB LYS A 7 16.024 -3.078 -13.427 1.00 25.23 C ATOM 99 CG LYS A 7 16.467 -3.580 -14.789 1.00 71.33 C ATOM 100 CD LYS A 7 16.378 -2.488 -15.842 1.00 42.04 C ATOM 101 CE LYS A 7 17.463 -1.440 -15.652 1.00 22.14 C ATOM 102 NZ LYS A 7 17.005 -0.086 -16.069 1.00 43.20 N1+ ATOM 0 H LYS A 7 15.206 -2.669 -11.131 1.00 12.45 H new ATOM 0 HA LYS A 7 15.581 -5.036 -12.657 1.00 74.33 H new ATOM 0 HB2 LYS A 7 14.998 -2.718 -13.498 1.00 25.23 H new ATOM 0 HB3 LYS A 7 16.642 -2.226 -13.144 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.492 -3.945 -14.727 1.00 71.33 H new ATOM 0 HG3 LYS A 7 15.846 -4.425 -15.086 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.468 -2.930 -16.834 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.399 -2.012 -15.792 1.00 42.04 H new ATOM 0 HE2 LYS A 7 17.764 -1.415 -14.605 1.00 22.14 H new ATOM 0 HE3 LYS A 7 18.343 -1.720 -16.230 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 17.773 0.600 -15.924 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 16.741 -0.103 -17.075 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 16.180 0.192 -15.500 1.00 43.20 H new ATOM 116 N TRP A 8 18.065 -5.487 -12.794 1.00 12.14 N ATOM 117 CA TRP A 8 19.445 -5.929 -12.638 1.00 60.14 C ATOM 118 C TRP A 8 19.757 -6.236 -11.177 1.00 43.13 C ATOM 119 O TRP A 8 20.782 -5.806 -10.647 1.00 71.13 O ATOM 120 CB TRP A 8 20.407 -4.861 -13.163 1.00 3.43 C ATOM 121 CG TRP A 8 20.405 -4.743 -14.657 1.00 52.22 C ATOM 122 CD1 TRP A 8 19.986 -3.673 -15.395 1.00 3.11 C ATOM 123 CD2 TRP A 8 20.842 -5.734 -15.595 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.135 -3.938 -16.735 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.660 -5.195 -16.884 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.370 -7.021 -15.471 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.987 -5.902 -18.038 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.695 -7.722 -16.617 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.503 -7.161 -17.887 1.00 64.05 C ATOM 0 H TRP A 8 17.537 -5.996 -13.503 1.00 12.14 H new ATOM 0 HA TRP A 8 19.575 -6.843 -13.218 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.140 -3.897 -12.729 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.417 -5.094 -12.825 1.00 3.43 H new ATOM 0 HD1 TRP A 8 19.595 -2.753 -14.985 1.00 3.11 H new ATOM 0 HE1 TRP A 8 19.894 -3.302 -17.495 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.522 -7.461 -14.496 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.839 -5.472 -19.018 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 22.104 -8.718 -16.533 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.767 -7.733 -18.764 1.00 64.05 H new ATOM 140 N LEU A 9 18.867 -6.980 -10.531 1.00 24.33 N ATOM 141 CA LEU A 9 19.047 -7.346 -9.131 1.00 13.42 C ATOM 142 C LEU A 9 19.051 -8.861 -8.958 1.00 32.14 C ATOM 143 O LEU A 9 20.059 -9.449 -8.569 1.00 32.51 O ATOM 144 CB LEU A 9 17.940 -6.727 -8.275 1.00 64.42 C ATOM 145 CG LEU A 9 18.154 -6.777 -6.761 1.00 13.01 C ATOM 146 CD1 LEU A 9 17.473 -5.596 -6.086 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.635 -8.089 -6.193 1.00 2.10 C ATOM 0 H LEU A 9 18.013 -7.342 -10.955 1.00 24.33 H new ATOM 0 HA LEU A 9 20.012 -6.960 -8.803 1.00 13.42 H new ATOM 0 HB2 LEU A 9 17.820 -5.685 -8.570 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.003 -7.234 -8.506 1.00 64.42 H new ATOM 0 HG LEU A 9 19.224 -6.715 -6.562 1.00 13.01 H new ATOM 0 HD11 LEU A 9 17.636 -5.649 -5.010 1.00 21.52 H new ATOM 0 HD12 LEU A 9 17.891 -4.666 -6.471 1.00 21.52 H new ATOM 0 HD13 LEU A 9 16.403 -5.626 -6.293 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.795 -8.108 -5.115 1.00 2.10 H new ATOM 0 HD22 LEU A 9 16.569 -8.180 -6.403 1.00 2.10 H new ATOM 0 HD23 LEU A 9 18.168 -8.921 -6.653 1.00 2.10 H new ATOM 159 N SER A 10 17.916 -9.488 -9.254 1.00 45.25 N ATOM 160 CA SER A 10 17.788 -10.935 -9.130 1.00 64.14 C ATOM 161 C SER A 10 16.392 -11.393 -9.541 1.00 64.00 C ATOM 162 O SER A 10 15.388 -10.819 -9.119 1.00 53.42 O ATOM 163 CB SER A 10 18.079 -11.374 -7.694 1.00 54.12 C ATOM 164 OG SER A 10 19.418 -11.819 -7.559 1.00 65.41 O ATOM 0 H SER A 10 17.073 -9.016 -9.581 1.00 45.25 H new ATOM 0 HA SER A 10 18.515 -11.398 -9.797 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.898 -10.543 -7.012 1.00 54.12 H new ATOM 0 HB3 SER A 10 17.396 -12.174 -7.409 1.00 54.12 H new ATOM 0 HG SER A 10 20.027 -11.133 -7.904 1.00 65.41 H new ATOM 170 N CYS A 11 16.337 -12.433 -10.367 1.00 71.34 N ATOM 171 CA CYS A 11 15.065 -12.970 -10.837 1.00 40.34 C ATOM 172 C CYS A 11 14.663 -14.199 -10.028 1.00 4.42 C ATOM 173 O CYS A 11 13.505 -14.618 -10.049 1.00 25.34 O ATOM 174 CB CYS A 11 15.157 -13.330 -12.322 1.00 32.52 C ATOM 175 SG CYS A 11 13.578 -13.867 -13.055 1.00 22.00 S ATOM 0 H CYS A 11 17.158 -12.921 -10.725 1.00 71.34 H new ATOM 0 HA CYS A 11 14.302 -12.203 -10.703 1.00 40.34 H new ATOM 0 HB2 CYS A 11 15.525 -12.465 -12.873 1.00 32.52 H new ATOM 0 HB3 CYS A 11 15.893 -14.124 -12.448 1.00 32.52 H new ATOM 180 N VAL A 12 15.626 -14.775 -9.316 1.00 1.33 N ATOM 181 CA VAL A 12 15.373 -15.955 -8.499 1.00 2.34 C ATOM 182 C VAL A 12 14.172 -15.744 -7.585 1.00 65.54 C ATOM 183 O VAL A 12 13.443 -16.686 -7.272 1.00 52.14 O ATOM 184 CB VAL A 12 16.600 -16.318 -7.642 1.00 70.43 C ATOM 185 CG1 VAL A 12 16.359 -17.617 -6.887 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.846 -16.419 -8.509 1.00 54.01 C ATOM 0 H VAL A 12 16.590 -14.443 -9.289 1.00 1.33 H new ATOM 0 HA VAL A 12 15.163 -16.776 -9.185 1.00 2.34 H new ATOM 0 HB VAL A 12 16.758 -15.525 -6.911 1.00 70.43 H new ATOM 0 HG11 VAL A 12 17.237 -17.857 -6.287 1.00 73.24 H new ATOM 0 HG12 VAL A 12 15.493 -17.503 -6.234 1.00 73.24 H new ATOM 0 HG13 VAL A 12 16.174 -18.422 -7.598 1.00 73.24 H new ATOM 0 HG21 VAL A 12 18.703 -16.676 -7.886 1.00 54.01 H new ATOM 0 HG22 VAL A 12 17.702 -17.191 -9.265 1.00 54.01 H new ATOM 0 HG23 VAL A 12 18.027 -15.462 -8.998 1.00 54.01 H new ATOM 196 N ASP A 13 13.971 -14.501 -7.160 1.00 50.12 N ATOM 197 CA ASP A 13 12.856 -14.165 -6.283 1.00 21.44 C ATOM 198 C ASP A 13 11.522 -14.401 -6.984 1.00 13.52 C ATOM 199 O ASP A 13 10.777 -15.317 -6.632 1.00 20.24 O ATOM 200 CB ASP A 13 12.957 -12.708 -5.831 1.00 4.14 C ATOM 201 CG ASP A 13 13.847 -12.540 -4.615 1.00 12.14 C ATOM 202 OD1 ASP A 13 14.443 -13.544 -4.171 1.00 63.11 O ATOM 203 OD2 ASP A 13 13.949 -11.404 -4.106 1.00 51.22 O1- ATOM 0 H ASP A 13 14.565 -13.710 -7.409 1.00 50.12 H new ATOM 0 HA ASP A 13 12.906 -14.814 -5.408 1.00 21.44 H new ATOM 0 HB2 ASP A 13 13.347 -12.103 -6.649 1.00 4.14 H new ATOM 0 HB3 ASP A 13 11.960 -12.331 -5.603 1.00 4.14 H new ATOM 208 N ARG A 14 11.225 -13.568 -7.977 1.00 34.15 N ATOM 209 CA ARG A 14 9.980 -13.685 -8.726 1.00 11.34 C ATOM 210 C ARG A 14 10.200 -13.362 -10.201 1.00 1.34 C ATOM 211 O ARG A 14 10.800 -12.342 -10.541 1.00 5.14 O ATOM 212 CB ARG A 14 8.918 -12.752 -8.140 1.00 44.02 C ATOM 213 CG ARG A 14 8.892 -12.737 -6.621 1.00 11.43 C ATOM 214 CD ARG A 14 7.866 -11.748 -6.092 1.00 33.34 C ATOM 215 NE ARG A 14 7.601 -11.942 -4.668 1.00 31.23 N ATOM 216 CZ ARG A 14 6.900 -12.962 -4.184 1.00 33.30 C ATOM 217 NH1 ARG A 14 6.396 -13.874 -5.005 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 6.701 -13.070 -2.877 1.00 13.11 N ATOM 0 H ARG A 14 11.830 -12.805 -8.281 1.00 34.15 H new ATOM 0 HA ARG A 14 9.632 -14.715 -8.646 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.097 -11.739 -8.502 1.00 44.02 H new ATOM 0 HB3 ARG A 14 7.938 -13.054 -8.509 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.661 -13.736 -6.250 1.00 11.43 H new ATOM 0 HG3 ARG A 14 9.880 -12.476 -6.242 1.00 11.43 H new ATOM 0 HD2 ARG A 14 8.223 -10.732 -6.259 1.00 33.34 H new ATOM 0 HD3 ARG A 14 6.937 -11.856 -6.652 1.00 33.34 H new ATOM 0 HE ARG A 14 7.974 -11.258 -4.010 1.00 31.23 H new ATOM 0 HH11 ARG A 14 6.546 -13.793 -6.011 1.00 64.12 H new ATOM 0 HH12 ARG A 14 5.858 -14.656 -4.631 1.00 64.12 H new ATOM 0 HH21 ARG A 14 7.086 -12.370 -2.243 1.00 13.11 H new ATOM 0 HH22 ARG A 14 6.163 -13.853 -2.506 1.00 13.11 H new ATOM 232 N LYS A 15 9.710 -14.236 -11.072 1.00 52.10 N ATOM 233 CA LYS A 15 9.852 -14.045 -12.511 1.00 21.15 C ATOM 234 C LYS A 15 8.760 -13.123 -13.047 1.00 23.41 C ATOM 235 O LYS A 15 9.047 -12.111 -13.685 1.00 3.31 O ATOM 236 CB LYS A 15 9.796 -15.392 -13.234 1.00 22.05 C ATOM 237 CG LYS A 15 10.570 -16.493 -12.529 1.00 60.24 C ATOM 238 CD LYS A 15 10.409 -17.828 -13.236 1.00 23.34 C ATOM 239 CE LYS A 15 11.580 -18.111 -14.166 1.00 43.34 C ATOM 240 NZ LYS A 15 11.319 -17.624 -15.550 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.210 -15.085 -10.807 1.00 52.10 H new ATOM 0 HA LYS A 15 10.820 -13.580 -12.697 1.00 21.15 H new ATOM 0 HB2 LYS A 15 8.755 -15.698 -13.334 1.00 22.05 H new ATOM 0 HB3 LYS A 15 10.191 -15.270 -14.243 1.00 22.05 H new ATOM 0 HG2 LYS A 15 11.626 -16.227 -12.488 1.00 60.24 H new ATOM 0 HG3 LYS A 15 10.223 -16.581 -11.500 1.00 60.24 H new ATOM 0 HD2 LYS A 15 10.329 -18.625 -12.497 1.00 23.34 H new ATOM 0 HD3 LYS A 15 9.481 -17.829 -13.807 1.00 23.34 H new ATOM 0 HE2 LYS A 15 12.478 -17.632 -13.776 1.00 43.34 H new ATOM 0 HE3 LYS A 15 11.775 -19.183 -14.189 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 11.711 -18.301 -16.236 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 10.294 -17.534 -15.699 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 11.770 -16.697 -15.683 1.00 34.55 H new ATOM 254 N ASN A 16 7.508 -13.479 -12.783 1.00 74.22 N ATOM 255 CA ASN A 16 6.374 -12.684 -13.238 1.00 2.32 C ATOM 256 C ASN A 16 6.269 -11.384 -12.446 1.00 61.22 C ATOM 257 O ASN A 16 5.853 -10.353 -12.977 1.00 13.45 O ATOM 258 CB ASN A 16 5.076 -13.483 -13.101 1.00 35.24 C ATOM 259 CG ASN A 16 4.001 -13.007 -14.060 1.00 64.51 C ATOM 260 OD1 ASN A 16 3.095 -12.266 -13.676 1.00 50.32 O ATOM 261 ND2 ASN A 16 4.096 -13.431 -15.314 1.00 31.22 N ATOM 0 H ASN A 16 7.253 -14.314 -12.256 1.00 74.22 H new ATOM 0 HA ASN A 16 6.533 -12.438 -14.288 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.281 -14.538 -13.283 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.709 -13.402 -12.078 1.00 35.24 H new ATOM 0 HD21 ASN A 16 3.401 -13.144 -16.004 1.00 31.22 H new ATOM 0 HD22 ASN A 16 4.864 -14.044 -15.588 1.00 31.22 H new ATOM 268 N ASP A 17 6.650 -11.439 -11.175 1.00 63.14 N ATOM 269 CA ASP A 17 6.601 -10.266 -10.310 1.00 4.05 C ATOM 270 C ASP A 17 7.955 -9.565 -10.268 1.00 14.43 C ATOM 271 O ASP A 17 8.341 -8.997 -9.246 1.00 10.22 O ATOM 272 CB ASP A 17 6.176 -10.665 -8.896 1.00 62.44 C ATOM 273 CG ASP A 17 4.669 -10.758 -8.750 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.007 -11.220 -9.704 1.00 64.23 O ATOM 275 OD2 ASP A 17 4.152 -10.370 -7.681 1.00 23.40 O1- ATOM 0 H ASP A 17 6.996 -12.284 -10.720 1.00 63.14 H new ATOM 0 HA ASP A 17 5.866 -9.574 -10.720 1.00 4.05 H new ATOM 0 HB2 ASP A 17 6.623 -11.626 -8.643 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.563 -9.936 -8.184 1.00 62.44 H new ATOM 280 N CYS A 18 8.674 -9.610 -11.385 1.00 22.14 N ATOM 281 CA CYS A 18 9.985 -8.980 -11.477 1.00 12.03 C ATOM 282 C CYS A 18 9.891 -7.482 -11.200 1.00 12.24 C ATOM 283 O CYS A 18 10.415 -6.991 -10.200 1.00 15.22 O ATOM 284 CB CYS A 18 10.592 -9.218 -12.861 1.00 65.22 C ATOM 285 SG CYS A 18 11.815 -10.566 -12.916 1.00 64.10 S ATOM 0 H CYS A 18 8.370 -10.077 -12.239 1.00 22.14 H new ATOM 0 HA CYS A 18 10.630 -9.430 -10.722 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.790 -9.441 -13.564 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.067 -8.297 -13.201 1.00 65.22 H new ATOM 290 N CYS A 19 9.221 -6.763 -12.093 1.00 52.34 N ATOM 291 CA CYS A 19 9.057 -5.322 -11.947 1.00 50.21 C ATOM 292 C CYS A 19 8.249 -4.746 -13.106 1.00 44.05 C ATOM 293 O CYS A 19 7.674 -5.486 -13.902 1.00 61.25 O ATOM 294 CB CYS A 19 10.423 -4.637 -11.875 1.00 45.44 C ATOM 295 SG CYS A 19 10.599 -3.472 -10.484 1.00 3.21 S ATOM 0 H CYS A 19 8.782 -7.155 -12.926 1.00 52.34 H new ATOM 0 HA CYS A 19 8.514 -5.136 -11.020 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.197 -5.401 -11.795 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.599 -4.101 -12.808 1.00 45.44 H new ATOM 300 N GLU A 20 8.208 -3.419 -13.191 1.00 0.41 N ATOM 301 CA GLU A 20 7.469 -2.745 -14.252 1.00 21.12 C ATOM 302 C GLU A 20 8.315 -2.635 -15.518 1.00 12.24 C ATOM 303 O GLU A 20 9.314 -1.920 -15.550 1.00 33.41 O ATOM 304 CB GLU A 20 7.034 -1.351 -13.793 1.00 34.22 C ATOM 305 CG GLU A 20 6.235 -0.590 -14.838 1.00 61.45 C ATOM 306 CD GLU A 20 5.374 0.501 -14.231 1.00 22.34 C ATOM 307 OE1 GLU A 20 4.561 0.187 -13.336 1.00 41.52 O ATOM 308 OE2 GLU A 20 5.513 1.670 -14.651 1.00 2.13 O1- ATOM 0 H GLU A 20 8.677 -2.791 -12.539 1.00 0.41 H new ATOM 0 HA GLU A 20 6.583 -3.339 -14.478 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.435 -1.446 -12.887 1.00 34.22 H new ATOM 0 HB3 GLU A 20 7.919 -0.771 -13.530 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.919 -0.148 -15.562 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.600 -1.288 -15.384 1.00 61.45 H new ATOM 315 N GLY A 21 7.904 -3.351 -16.561 1.00 40.44 N ATOM 316 CA GLY A 21 8.632 -3.321 -17.815 1.00 52.55 C ATOM 317 C GLY A 21 9.903 -4.146 -17.767 1.00 53.30 C ATOM 318 O GLY A 21 10.905 -3.795 -18.390 1.00 0.22 O ATOM 0 H GLY A 21 7.079 -3.951 -16.559 1.00 40.44 H new ATOM 0 HA2 GLY A 21 7.990 -3.694 -18.613 1.00 52.55 H new ATOM 0 HA3 GLY A 21 8.881 -2.289 -18.062 1.00 52.55 H new ATOM 322 N LEU A 22 9.864 -5.246 -17.022 1.00 13.10 N ATOM 323 CA LEU A 22 11.023 -6.123 -16.892 1.00 41.51 C ATOM 324 C LEU A 22 10.639 -7.575 -17.164 1.00 64.04 C ATOM 325 O LEU A 22 9.487 -7.966 -16.980 1.00 31.15 O ATOM 326 CB LEU A 22 11.629 -5.997 -15.494 1.00 20.40 C ATOM 327 CG LEU A 22 12.292 -4.658 -15.168 1.00 3.03 C ATOM 328 CD1 LEU A 22 12.967 -4.714 -13.807 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.295 -4.282 -16.248 1.00 73.44 C ATOM 0 H LEU A 22 9.043 -5.551 -16.499 1.00 13.10 H new ATOM 0 HA LEU A 22 11.764 -5.817 -17.630 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.843 -6.178 -14.761 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.370 -6.787 -15.368 1.00 20.40 H new ATOM 0 HG LEU A 22 11.519 -3.890 -15.136 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.433 -3.752 -13.592 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.224 -4.936 -13.041 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.729 -5.494 -13.810 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.757 -3.327 -15.999 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.065 -5.051 -16.313 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.783 -4.199 -17.207 1.00 73.44 H new ATOM 341 N GLU A 23 11.613 -8.367 -17.599 1.00 73.11 N ATOM 342 CA GLU A 23 11.376 -9.776 -17.895 1.00 72.50 C ATOM 343 C GLU A 23 12.365 -10.662 -17.143 1.00 73.15 C ATOM 344 O GLU A 23 13.338 -10.177 -16.566 1.00 53.25 O ATOM 345 CB GLU A 23 11.489 -10.030 -19.399 1.00 42.13 C ATOM 346 CG GLU A 23 10.307 -10.791 -19.977 1.00 54.44 C ATOM 347 CD GLU A 23 10.062 -10.465 -21.438 1.00 41.24 C ATOM 348 OE1 GLU A 23 11.044 -10.419 -22.208 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 8.889 -10.255 -21.810 1.00 62.21 O ATOM 0 H GLU A 23 12.573 -8.058 -17.754 1.00 73.11 H new ATOM 0 HA GLU A 23 10.367 -10.026 -17.567 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.583 -9.074 -19.915 1.00 42.13 H new ATOM 0 HB3 GLU A 23 12.403 -10.590 -19.597 1.00 42.13 H new ATOM 0 HG2 GLU A 23 10.482 -11.862 -19.872 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.412 -10.556 -19.401 1.00 54.44 H new ATOM 356 N CYS A 24 12.107 -11.966 -17.152 1.00 3.15 N ATOM 357 CA CYS A 24 12.972 -12.922 -16.470 1.00 43.32 C ATOM 358 C CYS A 24 13.947 -13.567 -17.451 1.00 13.33 C ATOM 359 O CYS A 24 13.541 -14.280 -18.369 1.00 71.04 O ATOM 360 CB CYS A 24 12.132 -14.001 -15.784 1.00 63.05 C ATOM 361 SG CYS A 24 13.052 -14.998 -14.568 1.00 51.21 S ATOM 0 H CYS A 24 11.306 -12.385 -17.624 1.00 3.15 H new ATOM 0 HA CYS A 24 13.546 -12.384 -15.716 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.288 -13.526 -15.284 1.00 63.05 H new ATOM 0 HB3 CYS A 24 11.720 -14.664 -16.545 1.00 63.05 H new ATOM 366 N TYR A 25 15.235 -13.313 -17.248 1.00 42.15 N ATOM 367 CA TYR A 25 16.269 -13.867 -18.114 1.00 43.13 C ATOM 368 C TYR A 25 16.924 -15.084 -17.470 1.00 24.34 C ATOM 369 O TYR A 25 16.674 -15.397 -16.306 1.00 2.23 O ATOM 370 CB TYR A 25 17.328 -12.807 -18.422 1.00 24.23 C ATOM 371 CG TYR A 25 17.992 -12.987 -19.769 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.292 -12.756 -20.946 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.319 -13.387 -19.862 1.00 73.43 C ATOM 374 CE1 TYR A 25 17.895 -12.921 -22.179 1.00 40.22 C ATOM 375 CE2 TYR A 25 19.930 -13.553 -21.090 1.00 20.10 C ATOM 376 CZ TYR A 25 19.214 -13.320 -22.245 1.00 72.10 C ATOM 377 OH TYR A 25 19.818 -13.483 -23.471 1.00 42.01 O ATOM 0 H TYR A 25 15.588 -12.727 -16.491 1.00 42.15 H new ATOM 0 HA TYR A 25 15.797 -14.181 -19.045 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.865 -11.821 -18.384 1.00 24.23 H new ATOM 0 HB3 TYR A 25 18.091 -12.831 -17.644 1.00 24.23 H new ATOM 0 HD1 TYR A 25 16.260 -12.442 -20.897 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.883 -13.571 -18.959 1.00 73.43 H new ATOM 0 HE1 TYR A 25 17.337 -12.739 -23.085 1.00 40.22 H new ATOM 0 HE2 TYR A 25 20.963 -13.864 -21.145 1.00 20.10 H new ATOM 0 HH TYR A 25 20.747 -13.766 -23.343 1.00 42.01 H new ATOM 520 N VAL A 33 19.175 -12.395 -13.541 1.00 62.34 N ATOM 521 CA VAL A 33 18.369 -11.305 -13.005 1.00 22.01 C ATOM 522 C VAL A 33 17.380 -10.790 -14.044 1.00 53.22 C ATOM 523 O VAL A 33 17.383 -11.231 -15.193 1.00 65.03 O ATOM 524 CB VAL A 33 19.253 -10.136 -12.529 1.00 32.31 C ATOM 525 CG1 VAL A 33 20.318 -10.631 -11.562 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.887 -9.431 -13.718 1.00 64.44 C ATOM 0 HA VAL A 33 17.820 -11.706 -12.153 1.00 22.01 H new ATOM 0 HB VAL A 33 18.624 -9.418 -12.002 1.00 32.31 H new ATOM 0 HG11 VAL A 33 20.933 -9.792 -11.237 1.00 3.23 H new ATOM 0 HG12 VAL A 33 19.839 -11.087 -10.696 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.947 -11.369 -12.060 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.508 -8.608 -13.364 1.00 64.44 H new ATOM 0 HG22 VAL A 33 20.503 -10.138 -14.274 1.00 64.44 H new ATOM 0 HG23 VAL A 33 19.105 -9.041 -14.369 1.00 64.44 H new ATOM 536 N CYS A 34 16.533 -9.851 -13.632 1.00 44.23 N ATOM 537 CA CYS A 34 15.537 -9.275 -14.526 1.00 2.34 C ATOM 538 C CYS A 34 16.197 -8.376 -15.568 1.00 74.42 C ATOM 539 O CYS A 34 17.279 -7.834 -15.341 1.00 63.45 O ATOM 540 CB CYS A 34 14.505 -8.476 -13.726 1.00 12.11 C ATOM 541 SG CYS A 34 13.545 -9.475 -12.544 1.00 33.54 S ATOM 0 H CYS A 34 16.518 -9.474 -12.684 1.00 44.23 H new ATOM 0 HA CYS A 34 15.033 -10.091 -15.043 1.00 2.34 H new ATOM 0 HB2 CYS A 34 15.018 -7.683 -13.182 1.00 12.11 H new ATOM 0 HB3 CYS A 34 13.817 -7.994 -14.420 1.00 12.11 H new ATOM 546 N VAL A 35 15.536 -8.220 -16.711 1.00 52.22 N ATOM 547 CA VAL A 35 16.056 -7.386 -17.787 1.00 73.22 C ATOM 548 C VAL A 35 14.951 -6.540 -18.411 1.00 34.14 C ATOM 549 O VAL A 35 13.771 -6.887 -18.368 1.00 74.20 O ATOM 550 CB VAL A 35 16.718 -8.237 -18.887 1.00 22.11 C ATOM 551 CG1 VAL A 35 18.060 -8.773 -18.413 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.799 -9.374 -19.306 1.00 13.23 C ATOM 0 H VAL A 35 14.639 -8.661 -16.915 1.00 52.22 H new ATOM 0 HA VAL A 35 16.806 -6.730 -17.344 1.00 73.22 H new ATOM 0 HB VAL A 35 16.894 -7.603 -19.756 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.512 -9.372 -19.204 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.718 -7.940 -18.167 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.912 -9.392 -17.528 1.00 55.34 H new ATOM 0 HG21 VAL A 35 16.283 -9.965 -20.084 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.590 -10.009 -18.445 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.865 -8.964 -19.690 1.00 13.23 H new ATOM 562 N PRO A 36 15.341 -5.402 -19.004 1.00 14.42 N ATOM 563 CA PRO A 36 14.398 -4.483 -19.649 1.00 15.12 C ATOM 564 C PRO A 36 13.807 -5.064 -20.929 1.00 33.54 C ATOM 565 O PRO A 36 14.534 -5.398 -21.864 1.00 61.25 O ATOM 566 CB PRO A 36 15.258 -3.258 -19.966 1.00 24.35 C ATOM 567 CG PRO A 36 16.648 -3.786 -20.070 1.00 33.43 C ATOM 568 CD PRO A 36 16.731 -4.926 -19.093 1.00 44.32 C ATOM 0 HA PRO A 36 13.540 -4.266 -19.013 1.00 15.12 H new ATOM 0 HB2 PRO A 36 14.944 -2.784 -20.896 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.178 -2.505 -19.182 1.00 24.35 H new ATOM 0 HG2 PRO A 36 16.862 -4.124 -21.084 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.378 -3.013 -19.831 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.402 -5.709 -19.446 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.106 -4.598 -18.124 1.00 44.32 H new ATOM 576 N ILE A 37 12.483 -5.180 -20.963 1.00 43.04 N ATOM 577 CA ILE A 37 11.794 -5.718 -22.130 1.00 30.13 C ATOM 578 C ILE A 37 11.900 -4.769 -23.318 1.00 62.14 C ATOM 579 O ILE A 37 11.636 -3.571 -23.213 1.00 13.55 O ATOM 580 CB ILE A 37 10.307 -5.985 -21.832 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.166 -6.993 -20.690 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.599 -6.490 -23.081 1.00 52.54 C ATOM 583 CD1 ILE A 37 8.913 -6.800 -19.865 1.00 30.21 C ATOM 0 H ILE A 37 11.867 -4.909 -20.197 1.00 43.04 H new ATOM 0 HA ILE A 37 12.282 -6.661 -22.377 1.00 30.13 H new ATOM 0 HB ILE A 37 9.840 -5.049 -21.526 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.167 -8.001 -21.104 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.036 -6.915 -20.038 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.549 -6.674 -22.855 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.674 -5.741 -23.870 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.066 -7.417 -23.415 1.00 52.54 H new ATOM 0 HD11 ILE A 37 8.879 -7.549 -19.074 1.00 30.21 H new ATOM 0 HD12 ILE A 37 8.919 -5.804 -19.422 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.037 -6.907 -20.504 1.00 30.21 H new ATOM 595 N PRO A 38 12.296 -5.314 -24.478 1.00 44.01 N ATOM 596 CA PRO A 38 12.444 -4.534 -25.710 1.00 45.20 C ATOM 597 C PRO A 38 11.102 -4.075 -26.271 1.00 54.33 C ATOM 598 O PRO A 38 10.182 -4.875 -26.436 1.00 60.25 O ATOM 599 CB PRO A 38 13.118 -5.515 -26.672 1.00 73.53 C ATOM 600 CG PRO A 38 12.732 -6.864 -26.171 1.00 4.32 C ATOM 601 CD PRO A 38 12.629 -6.735 -24.676 1.00 74.43 C ATOM 0 HA PRO A 38 13.012 -3.618 -25.546 1.00 45.20 H new ATOM 0 HB2 PRO A 38 12.778 -5.361 -27.696 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.201 -5.388 -26.673 1.00 73.53 H new ATOM 0 HG2 PRO A 38 11.783 -7.184 -26.602 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.476 -7.611 -26.448 1.00 4.32 H new ATOM 0 HD2 PRO A 38 11.858 -7.389 -24.268 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.565 -7.001 -24.184 1.00 74.43 H new ATOM 609 N GLY A 39 10.998 -2.781 -26.561 1.00 4.32 N ATOM 610 CA GLY A 39 9.764 -2.240 -27.100 1.00 65.10 C ATOM 611 C GLY A 39 8.707 -2.035 -26.034 1.00 13.00 C ATOM 612 O GLY A 39 7.560 -1.710 -26.342 1.00 24.44 O ATOM 0 H GLY A 39 11.745 -2.099 -26.432 1.00 4.32 H new ATOM 0 HA2 GLY A 39 9.971 -1.288 -27.590 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.379 -2.914 -27.865 1.00 65.10 H new ATOM 616 N PHE A 40 9.091 -2.226 -24.777 1.00 1.42 N ATOM 617 CA PHE A 40 8.166 -2.062 -23.661 1.00 63.23 C ATOM 618 C PHE A 40 7.618 -0.639 -23.614 1.00 75.24 C ATOM 619 O PHE A 40 8.312 0.319 -23.954 1.00 4.41 O ATOM 620 CB PHE A 40 8.863 -2.396 -22.340 1.00 21.42 C ATOM 621 CG PHE A 40 8.151 -1.854 -21.133 1.00 11.33 C ATOM 622 CD1 PHE A 40 6.989 -2.451 -20.672 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.644 -0.748 -20.460 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.333 -1.954 -19.562 1.00 25.44 C ATOM 625 CE2 PHE A 40 7.991 -0.247 -19.350 1.00 1.00 C ATOM 626 CZ PHE A 40 6.835 -0.851 -18.900 1.00 62.30 C ATOM 0 H PHE A 40 10.037 -2.495 -24.505 1.00 1.42 H new ATOM 0 HA PHE A 40 7.333 -2.749 -23.808 1.00 63.23 H new ATOM 0 HB2 PHE A 40 8.947 -3.479 -22.246 1.00 21.42 H new ATOM 0 HB3 PHE A 40 9.877 -1.998 -22.363 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.592 -3.314 -21.186 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.549 -0.272 -20.807 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.428 -2.428 -19.212 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.385 0.617 -18.835 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.324 -0.462 -18.032 1.00 62.30 H new ATOM 636 N CYS A 41 6.364 -0.509 -23.190 1.00 41.12 N ATOM 637 CA CYS A 41 5.719 0.796 -23.099 1.00 52.51 C ATOM 638 C CYS A 41 4.560 0.761 -22.107 1.00 43.12 C ATOM 639 O CYS A 41 4.384 -0.214 -21.375 1.00 21.44 O ATOM 640 CB CYS A 41 5.215 1.236 -24.474 1.00 65.44 C ATOM 641 SG CYS A 41 3.852 0.219 -25.127 1.00 51.34 S ATOM 0 H CYS A 41 5.775 -1.291 -22.904 1.00 41.12 H new ATOM 0 HA CYS A 41 6.457 1.515 -22.744 1.00 52.51 H new ATOM 0 HB2 CYS A 41 4.884 2.273 -24.413 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.045 1.208 -25.180 1.00 65.44 H new ATOM 646 N LEU A 42 3.773 1.831 -22.089 1.00 12.45 N ATOM 647 CA LEU A 42 2.629 1.923 -21.187 1.00 22.41 C ATOM 648 C LEU A 42 1.350 2.229 -21.960 1.00 51.03 C ATOM 649 O LEU A 42 1.386 2.483 -23.164 1.00 23.33 O ATOM 650 CB LEU A 42 2.873 3.005 -20.133 1.00 3.12 C ATOM 651 CG LEU A 42 4.250 2.996 -19.468 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.416 4.210 -18.567 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.451 1.711 -18.676 1.00 64.35 C ATOM 0 H LEU A 42 3.905 2.646 -22.688 1.00 12.45 H new ATOM 0 HA LEU A 42 2.510 0.960 -20.690 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.723 3.979 -20.599 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.116 2.904 -19.356 1.00 3.12 H new ATOM 0 HG LEU A 42 5.009 3.042 -20.249 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.402 4.186 -18.103 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.316 5.119 -19.160 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.649 4.196 -17.792 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.436 1.721 -18.209 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.685 1.636 -17.904 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.376 0.855 -19.346 1.00 64.35 H new ATOM 665 N VAL A 43 0.222 2.207 -21.259 1.00 43.30 N ATOM 666 CA VAL A 43 -1.068 2.486 -21.877 1.00 31.01 C ATOM 667 C VAL A 43 -1.678 3.770 -21.326 1.00 54.02 C ATOM 668 O VAL A 43 -1.058 4.469 -20.523 1.00 1.44 O ATOM 669 CB VAL A 43 -2.059 1.327 -21.658 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.605 0.086 -22.414 1.00 24.03 C ATOM 671 CG2 VAL A 43 -2.211 1.030 -20.174 1.00 2.01 C ATOM 0 H VAL A 43 0.175 1.999 -20.262 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.886 2.603 -22.945 1.00 31.01 H new ATOM 0 HB VAL A 43 -3.032 1.625 -22.048 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.317 -0.722 -22.248 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.551 0.309 -23.480 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.621 -0.218 -22.057 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.915 0.209 -20.037 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -1.243 0.751 -19.758 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.585 1.917 -19.662 1.00 2.01 H new ATOM 681 N LYS A 44 -2.895 4.076 -21.760 1.00 2.34 N ATOM 682 CA LYS A 44 -3.590 5.275 -21.309 1.00 53.21 C ATOM 683 C LYS A 44 -4.270 5.037 -19.965 1.00 52.14 C ATOM 684 O LYS A 44 -4.957 5.915 -19.442 1.00 22.22 O ATOM 685 CB LYS A 44 -4.628 5.709 -22.347 1.00 61.32 C ATOM 686 CG LYS A 44 -5.733 4.689 -22.566 1.00 71.24 C ATOM 687 CD LYS A 44 -5.599 4.003 -23.915 1.00 71.12 C ATOM 688 CE LYS A 44 -6.913 3.377 -24.356 1.00 11.52 C ATOM 689 NZ LYS A 44 -6.768 2.622 -25.630 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.421 3.509 -22.425 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.852 6.068 -21.188 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.073 6.652 -22.031 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.125 5.896 -23.296 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.703 3.942 -21.772 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.703 5.182 -22.502 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -5.271 4.727 -24.661 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.829 3.233 -23.858 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.276 2.707 -23.576 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.663 4.158 -24.480 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -7.685 2.211 -25.896 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -6.446 3.266 -26.381 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -6.071 1.861 -25.505 1.00 43.31 H new ATOM 703 N TRP A 45 -4.073 3.847 -19.411 1.00 61.52 N ATOM 704 CA TRP A 45 -4.666 3.495 -18.125 1.00 74.50 C ATOM 705 C TRP A 45 -3.595 3.055 -17.133 1.00 42.02 C ATOM 706 O TRP A 45 -3.895 2.423 -16.119 1.00 73.52 O ATOM 707 CB TRP A 45 -5.700 2.382 -18.305 1.00 42.20 C ATOM 708 CG TRP A 45 -6.838 2.767 -19.201 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.120 2.253 -20.435 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.844 3.749 -18.934 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.241 2.857 -20.950 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.705 3.778 -20.048 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.103 4.606 -17.861 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.804 4.631 -20.118 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.194 5.452 -17.931 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.034 5.458 -19.053 1.00 24.53 C ATOM 0 H TRP A 45 -3.508 3.109 -19.831 1.00 61.52 H new ATOM 0 HA TRP A 45 -5.161 4.381 -17.727 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -5.207 1.501 -18.715 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -6.095 2.101 -17.329 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.546 1.485 -20.932 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.660 2.653 -21.857 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.462 4.607 -16.992 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.451 4.639 -20.982 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.403 6.119 -17.108 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.880 6.129 -19.077 1.00 24.53 H new ATOM 727 N LYS A 46 -2.344 3.391 -17.431 1.00 42.21 N ATOM 728 CA LYS A 46 -1.227 3.033 -16.566 1.00 51.21 C ATOM 729 C LYS A 46 -0.573 4.279 -15.979 1.00 0.41 C ATOM 730 O LYS A 46 -0.566 5.339 -16.603 1.00 73.52 O ATOM 731 CB LYS A 46 -0.192 2.219 -17.344 1.00 62.45 C ATOM 732 CG LYS A 46 -0.535 0.742 -17.451 1.00 61.44 C ATOM 733 CD LYS A 46 0.310 -0.096 -16.506 1.00 44.12 C ATOM 734 CE LYS A 46 0.646 -1.450 -17.110 1.00 21.31 C ATOM 735 NZ LYS A 46 1.161 -2.402 -16.088 1.00 41.31 N1+ ATOM 0 H LYS A 46 -2.079 3.912 -18.267 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.614 2.427 -15.747 1.00 51.21 H new ATOM 0 HB2 LYS A 46 -0.095 2.634 -18.347 1.00 62.45 H new ATOM 0 HB3 LYS A 46 0.779 2.324 -16.860 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.591 0.595 -17.224 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.380 0.405 -18.476 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.231 0.437 -16.270 1.00 44.12 H new ATOM 0 HD3 LYS A 46 -0.225 -0.238 -15.567 1.00 44.12 H new ATOM 0 HE2 LYS A 46 -0.244 -1.869 -17.580 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.391 -1.322 -17.895 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.378 -3.313 -16.540 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.025 -2.015 -15.657 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.440 -2.544 -15.352 1.00 41.31 H new ATOM 749 N GLN A 47 -0.023 4.142 -14.776 1.00 64.53 N ATOM 750 CA GLN A 47 0.635 5.258 -14.106 1.00 74.13 C ATOM 751 C GLN A 47 1.759 5.824 -14.969 1.00 13.14 C ATOM 752 O GLN A 47 2.519 5.077 -15.586 1.00 23.10 O ATOM 753 CB GLN A 47 1.190 4.811 -12.753 1.00 24.11 C ATOM 754 CG GLN A 47 0.358 5.279 -11.570 1.00 62.21 C ATOM 755 CD GLN A 47 0.502 4.376 -10.361 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.437 3.580 -10.275 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.428 4.494 -9.420 1.00 45.00 N ATOM 0 H GLN A 47 -0.020 3.270 -14.246 1.00 64.53 H new ATOM 0 HA GLN A 47 -0.105 6.042 -13.946 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.251 3.723 -12.736 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.207 5.189 -12.644 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.656 6.292 -11.299 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.691 5.323 -11.863 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.186 5.168 -9.533 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.385 3.911 -8.584 1.00 45.00 H new ATOM 766 N CYS A 48 1.859 7.148 -15.008 1.00 31.24 N ATOM 767 CA CYS A 48 2.890 7.815 -15.794 1.00 22.31 C ATOM 768 C CYS A 48 4.038 8.280 -14.904 1.00 55.30 C ATOM 769 O CYS A 48 5.138 8.555 -15.385 1.00 50.32 O ATOM 770 CB CYS A 48 2.295 9.010 -16.544 1.00 73.10 C ATOM 771 SG CYS A 48 2.010 10.475 -15.500 1.00 25.31 S ATOM 0 H CYS A 48 1.238 7.781 -14.504 1.00 31.24 H new ATOM 0 HA CYS A 48 3.281 7.099 -16.516 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.964 9.283 -17.360 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.349 8.708 -16.995 1.00 73.10 H new ATOM 776 N ASP A 49 3.775 8.365 -13.605 1.00 45.13 N ATOM 777 CA ASP A 49 4.787 8.796 -12.646 1.00 34.44 C ATOM 778 C ASP A 49 6.077 8.002 -12.826 1.00 31.03 C ATOM 779 O ASP A 49 6.099 6.784 -12.650 1.00 25.13 O ATOM 780 CB ASP A 49 4.267 8.633 -11.217 1.00 20.02 C ATOM 781 CG ASP A 49 5.288 9.053 -10.179 1.00 23.14 C ATOM 782 OD1 ASP A 49 6.094 9.961 -10.473 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 5.283 8.474 -9.071 1.00 41.44 O ATOM 0 H ASP A 49 2.870 8.141 -13.191 1.00 45.13 H new ATOM 0 HA ASP A 49 5.001 9.849 -12.828 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.361 9.227 -11.093 1.00 20.02 H new ATOM 0 HB3 ASP A 49 3.991 7.592 -11.050 1.00 20.02 H new ATOM 788 N GLY A 50 7.152 8.701 -13.177 1.00 64.44 N ATOM 789 CA GLY A 50 8.431 8.045 -13.375 1.00 42.12 C ATOM 790 C GLY A 50 8.631 7.586 -14.806 1.00 40.31 C ATOM 791 O GLY A 50 9.757 7.561 -15.306 1.00 15.21 O ATOM 0 H GLY A 50 7.160 9.710 -13.328 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.234 8.730 -13.101 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.503 7.186 -12.708 1.00 42.12 H new ATOM 795 N ARG A 51 7.537 7.218 -15.467 1.00 1.11 N ATOM 796 CA ARG A 51 7.599 6.755 -16.847 1.00 3.05 C ATOM 797 C ARG A 51 6.944 7.761 -17.788 1.00 2.25 C ATOM 798 O ARG A 51 6.257 7.382 -18.736 1.00 3.34 O ATOM 799 CB ARG A 51 6.913 5.394 -16.981 1.00 51.11 C ATOM 800 CG ARG A 51 7.688 4.255 -16.337 1.00 20.31 C ATOM 801 CD ARG A 51 7.522 4.253 -14.826 1.00 11.03 C ATOM 802 NE ARG A 51 8.004 3.013 -14.224 1.00 71.21 N ATOM 803 CZ ARG A 51 7.779 2.674 -12.960 1.00 71.51 C ATOM 804 NH1 ARG A 51 7.083 3.478 -12.168 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 8.250 1.528 -12.485 1.00 71.12 N ATOM 0 H ARG A 51 6.598 7.232 -15.068 1.00 1.11 H new ATOM 0 HA ARG A 51 8.649 6.655 -17.124 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.923 5.450 -16.529 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.769 5.172 -18.038 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.344 3.304 -16.743 1.00 20.31 H new ATOM 0 HG3 ARG A 51 8.745 4.345 -16.588 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.065 5.097 -14.401 1.00 11.03 H new ATOM 0 HD3 ARG A 51 6.470 4.392 -14.577 1.00 11.03 H new ATOM 0 HE ARG A 51 8.543 2.372 -14.806 1.00 71.21 H new ATOM 0 HH11 ARG A 51 6.719 4.360 -12.529 1.00 5.32 H new ATOM 0 HH12 ARG A 51 6.912 3.215 -11.198 1.00 5.32 H new ATOM 0 HH21 ARG A 51 8.786 0.906 -13.091 1.00 71.12 H new ATOM 0 HH22 ARG A 51 8.077 1.269 -11.514 1.00 71.12 H new ATOM 819 N GLU A 52 7.162 9.045 -17.520 1.00 24.42 N ATOM 820 CA GLU A 52 6.591 10.104 -18.342 1.00 31.15 C ATOM 821 C GLU A 52 7.110 10.021 -19.774 1.00 45.14 C ATOM 822 O GLU A 52 6.530 10.602 -20.691 1.00 54.45 O ATOM 823 CB GLU A 52 6.921 11.475 -17.748 1.00 70.10 C ATOM 824 CG GLU A 52 8.402 11.816 -17.788 1.00 13.21 C ATOM 825 CD GLU A 52 8.807 12.782 -16.692 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.721 14.007 -16.918 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.212 12.313 -15.607 1.00 51.44 O1- ATOM 0 H GLU A 52 7.730 9.376 -16.740 1.00 24.42 H new ATOM 0 HA GLU A 52 5.509 9.973 -18.357 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.366 12.240 -18.291 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.578 11.506 -16.714 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.985 10.900 -17.693 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.645 12.250 -18.758 1.00 13.21 H new ATOM 834 N ARG A 53 8.207 9.294 -19.959 1.00 4.13 N ATOM 835 CA ARG A 53 8.806 9.134 -21.278 1.00 53.25 C ATOM 836 C ARG A 53 8.980 7.658 -21.622 1.00 61.40 C ATOM 837 O ARG A 53 9.832 7.296 -22.435 1.00 72.20 O ATOM 838 CB ARG A 53 10.159 9.846 -21.336 1.00 72.43 C ATOM 839 CG ARG A 53 10.106 11.294 -20.877 1.00 65.33 C ATOM 840 CD ARG A 53 11.236 12.113 -21.482 1.00 3.24 C ATOM 841 NE ARG A 53 11.294 13.461 -20.924 1.00 34.41 N ATOM 842 CZ ARG A 53 12.106 14.409 -21.378 1.00 52.53 C ATOM 843 NH1 ARG A 53 12.925 14.157 -22.390 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 12.102 15.612 -20.818 1.00 14.35 N ATOM 0 H ARG A 53 8.699 8.806 -19.211 1.00 4.13 H new ATOM 0 HA ARG A 53 8.135 9.582 -22.011 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.872 9.303 -20.716 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.535 9.811 -22.359 1.00 72.43 H new ATOM 0 HG2 ARG A 53 9.148 11.731 -21.158 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.168 11.334 -19.790 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.185 11.607 -21.306 1.00 3.24 H new ATOM 0 HD3 ARG A 53 11.102 12.173 -22.562 1.00 3.24 H new ATOM 0 HE ARG A 53 10.678 13.687 -20.143 1.00 34.41 H new ATOM 0 HH11 ARG A 53 12.933 13.233 -22.822 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.547 14.887 -22.736 1.00 75.13 H new ATOM 0 HH21 ARG A 53 11.475 15.809 -20.038 1.00 14.35 H new ATOM 0 HH22 ARG A 53 12.726 16.339 -21.167 1.00 14.35 H new ATOM 858 N ASP A 54 8.171 6.811 -20.998 1.00 54.44 N ATOM 859 CA ASP A 54 8.234 5.374 -21.237 1.00 31.21 C ATOM 860 C ASP A 54 6.962 4.879 -21.918 1.00 61.13 C ATOM 861 O ASP A 54 6.963 3.840 -22.580 1.00 60.01 O ATOM 862 CB ASP A 54 8.448 4.624 -19.921 1.00 61.24 C ATOM 863 CG ASP A 54 9.576 3.615 -20.005 1.00 62.32 C ATOM 864 OD1 ASP A 54 10.745 4.040 -20.104 1.00 42.13 O ATOM 865 OD2 ASP A 54 9.288 2.400 -19.974 1.00 42.43 O1- ATOM 0 H ASP A 54 7.462 7.095 -20.321 1.00 54.44 H new ATOM 0 HA ASP A 54 9.078 5.179 -21.898 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.664 5.341 -19.129 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.526 4.112 -19.644 1.00 61.24 H new ATOM 870 N CYS A 55 5.878 5.629 -21.751 1.00 51.44 N ATOM 871 CA CYS A 55 4.598 5.267 -22.347 1.00 52.31 C ATOM 872 C CYS A 55 4.755 4.981 -23.838 1.00 63.35 C ATOM 873 O CYS A 55 5.796 5.266 -24.431 1.00 61.14 O ATOM 874 CB CYS A 55 3.578 6.388 -22.136 1.00 15.01 C ATOM 875 SG CYS A 55 3.352 6.868 -20.394 1.00 50.34 S ATOM 0 H CYS A 55 5.861 6.492 -21.207 1.00 51.44 H new ATOM 0 HA CYS A 55 4.239 4.362 -21.857 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.893 7.263 -22.705 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.617 6.072 -22.542 1.00 15.01 H new ATOM 880 N CYS A 56 3.712 4.416 -24.439 1.00 32.14 N ATOM 881 CA CYS A 56 3.732 4.090 -25.860 1.00 3.14 C ATOM 882 C CYS A 56 3.776 5.358 -26.708 1.00 52.12 C ATOM 883 O CYS A 56 3.785 6.470 -26.180 1.00 1.22 O ATOM 884 CB CYS A 56 2.503 3.258 -26.231 1.00 72.45 C ATOM 885 SG CYS A 56 2.791 1.458 -26.211 1.00 3.31 S ATOM 0 H CYS A 56 2.843 4.175 -23.963 1.00 32.14 H new ATOM 0 HA CYS A 56 4.631 3.508 -26.061 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.695 3.494 -25.538 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.166 3.550 -27.225 1.00 72.45 H new ATOM 890 N ALA A 57 3.802 5.181 -28.025 1.00 24.11 N ATOM 891 CA ALA A 57 3.843 6.311 -28.945 1.00 42.23 C ATOM 892 C ALA A 57 2.498 7.029 -28.993 1.00 72.42 C ATOM 893 O ALA A 57 1.466 6.418 -29.266 1.00 32.44 O ATOM 894 CB ALA A 57 4.243 5.843 -30.337 1.00 3.21 C ATOM 0 H ALA A 57 3.795 4.267 -28.478 1.00 24.11 H new ATOM 0 HA ALA A 57 4.590 7.017 -28.582 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.270 6.697 -31.014 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.229 5.381 -30.296 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.517 5.115 -30.699 1.00 3.21 H new ATOM 900 N GLY A 58 2.518 8.331 -28.724 1.00 45.51 N ATOM 901 CA GLY A 58 1.294 9.111 -28.742 1.00 33.35 C ATOM 902 C GLY A 58 0.779 9.412 -27.348 1.00 32.21 C ATOM 903 O GLY A 58 -0.015 10.334 -27.157 1.00 4.20 O ATOM 0 H GLY A 58 3.360 8.859 -28.494 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.471 10.047 -29.271 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.530 8.570 -29.300 1.00 33.35 H new ATOM 907 N LEU A 59 1.230 8.632 -26.371 1.00 62.12 N ATOM 908 CA LEU A 59 0.808 8.818 -24.987 1.00 12.44 C ATOM 909 C LEU A 59 1.602 9.940 -24.323 1.00 51.41 C ATOM 910 O LEU A 59 2.546 10.474 -24.905 1.00 13.31 O ATOM 911 CB LEU A 59 0.985 7.520 -24.199 1.00 0.22 C ATOM 912 CG LEU A 59 -0.086 6.451 -24.418 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.221 5.210 -23.595 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.463 6.997 -24.068 1.00 50.20 C ATOM 0 H LEU A 59 1.888 7.865 -26.512 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.247 9.093 -24.989 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.954 7.092 -24.455 1.00 0.22 H new ATOM 0 HB3 LEU A 59 1.015 7.764 -23.137 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.083 6.173 -25.472 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.552 4.461 -23.764 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.189 4.806 -23.893 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.247 5.472 -22.537 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.213 6.223 -24.230 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.478 7.304 -23.022 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.686 7.856 -24.701 1.00 50.20 H new ATOM 926 N GLU A 60 1.211 10.291 -23.102 1.00 13.01 N ATOM 927 CA GLU A 60 1.887 11.348 -22.359 1.00 5.33 C ATOM 928 C GLU A 60 1.507 11.304 -20.882 1.00 35.33 C ATOM 929 O GLU A 60 0.462 10.768 -20.514 1.00 50.25 O ATOM 930 CB GLU A 60 1.538 12.718 -22.946 1.00 50.33 C ATOM 931 CG GLU A 60 0.092 13.126 -22.720 1.00 41.10 C ATOM 932 CD GLU A 60 -0.445 14.010 -23.829 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.592 13.514 -24.966 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -0.718 15.199 -23.558 1.00 52.34 O ATOM 0 H GLU A 60 0.431 9.859 -22.607 1.00 13.01 H new ATOM 0 HA GLU A 60 2.962 11.187 -22.445 1.00 5.33 H new ATOM 0 HB2 GLU A 60 2.192 13.470 -22.505 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.741 12.707 -24.017 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.526 12.232 -22.642 1.00 41.10 H new ATOM 0 HG3 GLU A 60 0.011 13.653 -21.769 1.00 41.10 H new ATOM 941 N CYS A 61 2.364 11.871 -20.040 1.00 32.21 N ATOM 942 CA CYS A 61 2.121 11.897 -18.603 1.00 32.23 C ATOM 943 C CYS A 61 0.916 12.772 -18.270 1.00 41.14 C ATOM 944 O CYS A 61 1.038 13.990 -18.136 1.00 25.31 O ATOM 945 CB CYS A 61 3.358 12.411 -17.864 1.00 74.11 C ATOM 946 SG CYS A 61 3.496 11.823 -16.145 1.00 3.45 S ATOM 0 H CYS A 61 3.234 12.319 -20.328 1.00 32.21 H new ATOM 0 HA CYS A 61 1.909 10.878 -18.278 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.249 12.106 -18.413 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.341 13.501 -17.864 1.00 74.11 H new ATOM 951 N TRP A 62 -0.246 12.143 -18.137 1.00 31.21 N ATOM 952 CA TRP A 62 -1.473 12.863 -17.820 1.00 62.54 C ATOM 953 C TRP A 62 -1.540 13.197 -16.333 1.00 11.34 C ATOM 954 O TRP A 62 -1.289 12.343 -15.484 1.00 63.25 O ATOM 955 CB TRP A 62 -2.695 12.037 -18.225 1.00 22.53 C ATOM 956 CG TRP A 62 -3.926 12.862 -18.446 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.003 14.226 -18.480 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.255 12.378 -18.659 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.300 14.618 -18.702 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.088 13.504 -18.817 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.824 11.104 -18.735 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.457 13.390 -19.045 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.183 10.994 -18.961 1.00 22.24 C ATOM 964 CH2 TRP A 62 -7.987 12.131 -19.114 1.00 43.24 C ATOM 0 H TRP A 62 -0.364 11.135 -18.244 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.472 13.796 -18.384 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.466 11.488 -19.138 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.897 11.297 -17.450 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.167 14.897 -18.351 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.624 15.583 -18.770 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.213 10.221 -18.619 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.079 14.265 -19.163 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.633 10.014 -19.021 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.046 12.011 -19.290 1.00 43.24 H new ATOM 975 N LYS A 63 -1.881 14.444 -16.027 1.00 23.40 N ATOM 976 CA LYS A 63 -1.982 14.891 -14.642 1.00 52.14 C ATOM 977 C LYS A 63 -3.440 14.959 -14.198 1.00 24.33 C ATOM 978 O LYS A 63 -4.139 15.933 -14.478 1.00 41.02 O ATOM 979 CB LYS A 63 -1.323 16.262 -14.478 1.00 44.12 C ATOM 980 CG LYS A 63 -0.666 16.463 -13.122 1.00 53.51 C ATOM 981 CD LYS A 63 -1.687 16.826 -12.056 1.00 4.40 C ATOM 982 CE LYS A 63 -2.177 15.593 -11.312 1.00 40.12 C ATOM 983 NZ LYS A 63 -1.359 15.316 -10.100 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.092 15.163 -16.719 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.462 14.168 -14.014 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.573 16.391 -15.258 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.075 17.037 -14.627 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.143 15.552 -12.831 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.083 17.251 -13.193 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -1.243 17.527 -11.349 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -2.533 17.333 -12.519 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -3.219 15.733 -11.023 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -2.144 14.730 -11.977 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -0.926 14.374 -10.181 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -0.612 16.034 -10.014 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -1.967 15.346 -9.257 1.00 71.35 H new ATOM 997 N ARG A 64 -3.891 13.920 -13.503 1.00 23.41 N ATOM 998 CA ARG A 64 -5.265 13.863 -13.020 1.00 20.52 C ATOM 999 C ARG A 64 -5.303 13.789 -11.496 1.00 15.01 C ATOM 1000 O ARG A 64 -4.629 12.958 -10.889 1.00 71.20 O ATOM 1001 CB ARG A 64 -5.988 12.655 -13.619 1.00 61.21 C ATOM 1002 CG ARG A 64 -7.039 13.025 -14.653 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.210 11.925 -15.690 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.589 11.448 -15.759 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.140 10.659 -14.843 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -8.433 10.263 -13.793 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.400 10.267 -14.975 1.00 55.42 N ATOM 0 H ARG A 64 -3.325 13.106 -13.262 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.773 14.775 -13.335 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.254 11.995 -14.080 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.463 12.092 -12.816 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.991 13.209 -14.156 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.753 13.953 -15.149 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -6.906 12.298 -16.668 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.550 11.092 -15.447 1.00 21.45 H new ATOM 0 HE ARG A 64 -9.160 11.736 -16.554 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -7.464 10.564 -13.688 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -8.858 9.657 -13.091 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -10.947 10.571 -15.780 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -10.822 9.661 -14.271 1.00 55.42 H new ATOM 1021 N SER A 65 -6.097 14.664 -10.887 1.00 20.12 N ATOM 1022 CA SER A 65 -6.221 14.701 -9.434 1.00 63.33 C ATOM 1023 C SER A 65 -7.686 14.684 -9.012 1.00 1.01 C ATOM 1024 O SER A 65 -8.513 15.401 -9.573 1.00 23.41 O ATOM 1025 CB SER A 65 -5.531 15.947 -8.875 1.00 25.02 C ATOM 1026 OG SER A 65 -4.141 15.731 -8.708 1.00 51.35 O ATOM 0 H SER A 65 -6.664 15.356 -11.377 1.00 20.12 H new ATOM 0 HA SER A 65 -5.736 13.813 -9.030 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.693 16.789 -9.549 1.00 25.02 H new ATOM 0 HB3 SER A 65 -5.978 16.215 -7.918 1.00 25.02 H new ATOM 0 HG SER A 65 -3.724 16.543 -8.351 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.000 13.856 -8.020 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.365 13.759 -7.539 1.00 32.50 C ATOM 1034 C GLY A 66 -10.000 12.421 -7.861 1.00 23.21 C ATOM 1035 O GLY A 66 -10.975 12.020 -7.227 1.00 21.34 O ATOM 0 H GLY A 66 -7.333 13.251 -7.541 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.379 13.914 -6.460 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -9.961 14.557 -7.983 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.448 11.730 -8.853 1.00 74.50 N ATOM 1040 CA ASN A 67 -9.967 10.429 -9.261 1.00 52.31 C ATOM 1041 C ASN A 67 -8.986 9.316 -8.907 1.00 13.21 C ATOM 1042 O ASN A 67 -9.361 8.311 -8.303 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.249 10.419 -10.765 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.258 9.357 -11.157 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -12.455 9.504 -10.912 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -10.777 8.280 -11.767 1.00 50.12 N ATOM 0 H ASN A 67 -8.641 12.049 -9.389 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.898 10.251 -8.723 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -10.619 11.398 -11.069 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -9.318 10.249 -11.305 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -11.408 7.531 -12.053 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -9.777 8.201 -11.950 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.727 9.502 -9.288 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.690 8.515 -9.010 1.00 70.13 C ATOM 1055 C LYS A 68 -5.302 9.107 -9.237 1.00 24.21 C ATOM 1056 O LYS A 68 -5.166 10.269 -9.618 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.880 7.282 -9.896 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.638 6.155 -9.215 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.284 4.804 -9.812 1.00 51.10 C ATOM 1060 CE LYS A 68 -8.249 3.722 -9.354 1.00 54.14 C ATOM 1061 NZ LYS A 68 -7.980 2.418 -10.022 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.400 10.327 -9.790 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.775 8.220 -7.964 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.414 7.574 -10.800 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -5.902 6.915 -10.208 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.410 6.154 -8.149 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.710 6.326 -9.311 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -7.300 4.870 -10.900 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -6.268 4.533 -9.524 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -8.171 3.599 -8.274 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -9.272 4.034 -9.566 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -8.659 1.707 -9.682 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -8.080 2.528 -11.051 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -7.013 2.107 -9.799 1.00 5.22 H new ATOM 1075 N SER A 69 -4.273 8.299 -9.000 1.00 71.50 N ATOM 1076 CA SER A 69 -2.895 8.744 -9.175 1.00 14.31 C ATOM 1077 C SER A 69 -2.662 9.238 -10.599 1.00 24.23 C ATOM 1078 O SER A 69 -3.561 9.195 -11.439 1.00 73.23 O ATOM 1079 CB SER A 69 -1.925 7.605 -8.853 1.00 24.24 C ATOM 1080 OG SER A 69 -1.699 7.507 -7.458 1.00 64.42 O ATOM 0 H SER A 69 -4.368 7.333 -8.686 1.00 71.50 H new ATOM 0 HA SER A 69 -2.715 9.571 -8.488 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.328 6.664 -9.226 1.00 24.24 H new ATOM 0 HB3 SER A 69 -0.979 7.773 -9.367 1.00 24.24 H new ATOM 0 HG SER A 69 -1.077 6.771 -7.278 1.00 64.42 H new ATOM 1086 N SER A 70 -1.447 9.709 -10.864 1.00 24.02 N ATOM 1087 CA SER A 70 -1.094 10.216 -12.185 1.00 70.11 C ATOM 1088 C SER A 70 -1.016 9.080 -13.199 1.00 12.53 C ATOM 1089 O SER A 70 -0.261 8.124 -13.022 1.00 34.55 O ATOM 1090 CB SER A 70 0.242 10.959 -12.129 1.00 35.12 C ATOM 1091 OG SER A 70 1.328 10.069 -12.317 1.00 4.53 O ATOM 0 H SER A 70 -0.691 9.750 -10.181 1.00 24.02 H new ATOM 0 HA SER A 70 -1.873 10.909 -12.502 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.264 11.732 -12.897 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.342 11.462 -11.167 1.00 35.12 H new ATOM 0 HG SER A 70 1.632 10.116 -13.247 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.803 9.192 -14.265 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.823 8.175 -15.310 1.00 51.23 C ATOM 1099 C VAL A 71 -1.399 8.760 -16.654 1.00 35.12 C ATOM 1100 O VAL A 71 -1.127 9.956 -16.764 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.221 7.547 -15.455 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.539 6.671 -14.252 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.276 8.628 -15.632 1.00 25.23 C ATOM 0 H VAL A 71 -2.435 9.976 -14.427 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.114 7.402 -15.013 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.227 6.918 -16.345 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.531 6.235 -14.371 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.799 5.874 -14.176 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.515 7.275 -13.345 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.258 8.165 -15.733 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.272 9.286 -14.763 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.055 9.209 -16.527 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.347 7.909 -17.672 1.00 12.23 N ATOM 1114 CA CYS A 72 -0.958 8.340 -19.010 1.00 12.45 C ATOM 1115 C CYS A 72 -2.174 8.442 -19.924 1.00 40.11 C ATOM 1116 O CYS A 72 -3.182 7.767 -19.712 1.00 33.42 O ATOM 1117 CB CYS A 72 0.061 7.366 -19.605 1.00 45.13 C ATOM 1118 SG CYS A 72 1.742 8.051 -19.760 1.00 32.40 S ATOM 0 H CYS A 72 -1.569 6.916 -17.597 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.503 9.327 -18.929 1.00 12.45 H new ATOM 0 HB2 CYS A 72 0.100 6.473 -18.982 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.284 7.053 -20.590 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.073 9.289 -20.944 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.163 9.478 -21.892 1.00 74.50 C ATOM 1125 C ALA A 73 -2.631 9.775 -23.290 1.00 24.12 C ATOM 1126 O ALA A 73 -1.503 10.237 -23.465 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.079 10.600 -21.426 1.00 34.14 C ATOM 0 H ALA A 73 -1.246 9.855 -21.134 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.735 8.551 -21.938 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.889 10.730 -22.144 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.495 10.348 -20.451 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.510 11.526 -21.349 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.457 9.503 -24.309 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.090 9.733 -25.710 1.00 3.31 C ATOM 1135 C PRO A 74 -3.001 11.217 -26.050 1.00 22.40 C ATOM 1136 O PRO A 74 -3.350 12.072 -25.235 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.231 9.074 -26.489 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.391 9.100 -25.555 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.816 8.951 -24.174 1.00 71.33 C ATOM 0 HA PRO A 74 -2.106 9.328 -25.945 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.450 9.619 -27.407 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -3.977 8.054 -26.776 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -5.946 10.034 -25.648 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.088 8.292 -25.776 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.400 9.498 -23.434 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.797 7.908 -23.857 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.531 11.516 -27.256 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.398 12.896 -27.703 1.00 21.04 C ATOM 1149 C ILE A 75 -3.735 13.628 -27.636 1.00 1.24 C ATOM 1150 O ILE A 75 -4.796 13.015 -27.751 1.00 71.12 O ATOM 1151 CB ILE A 75 -1.855 12.972 -29.143 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.636 12.025 -30.055 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.371 12.639 -29.167 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.530 12.377 -31.523 1.00 54.32 C ATOM 0 H ILE A 75 -2.236 10.820 -27.941 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.689 13.378 -27.030 1.00 21.04 H new ATOM 0 HB ILE A 75 -1.984 13.989 -29.513 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.273 11.008 -29.906 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.686 12.035 -29.762 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.002 12.697 -30.191 1.00 51.24 H new ATOM 0 HG22 ILE A 75 0.172 13.351 -28.545 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.218 11.631 -28.783 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.108 11.664 -32.111 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -2.920 13.382 -31.685 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.485 12.339 -31.832 1.00 54.32 H new ATOM 1166 N THR A 76 -3.675 14.943 -27.451 1.00 52.02 N ATOM 1167 CA THR A 76 -4.880 15.758 -27.369 1.00 31.24 C ATOM 1168 C THR A 76 -4.765 16.999 -28.246 1.00 33.21 C ATOM 1169 O THR A 76 -5.753 17.691 -28.495 1.00 71.35 O ATOM 1170 CB THR A 76 -5.168 16.193 -25.920 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.160 17.107 -25.474 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.213 14.988 -24.992 1.00 61.00 C ATOM 0 H THR A 76 -2.805 15.466 -27.355 1.00 52.02 H new ATOM 0 HA THR A 76 -5.704 15.139 -27.725 1.00 31.24 H new ATOM 0 HB THR A 76 -6.140 16.685 -25.898 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.351 17.380 -24.552 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.418 15.320 -23.974 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.000 14.308 -25.317 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.253 14.472 -25.019 1.00 61.00 H new