USER MOD reduce.3.24.130724 H: found=0, std=0, add=860, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 857 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 70 GLN :FLIP amide:sc= 0.471 F(o=-4.7,f=-4.1) USER MOD Set 1.2: A 74 ASN :FLIP amide:sc= -4.53! C(o=-5.4!,f=-4.1!) USER MOD Set 2.1: A 27 GLN :FLIP amide:sc= 0.0289 F(o=-1.1!,f=0.22) USER MOD Set 2.2: A 43 HIS : no HD1:sc= 0.0271 K(o=0.22,f=-0.5) USER MOD Set 2.3: A 47 CYS SG : rot 88:sc= 0.161 USER MOD Single : A 8 GLN : amide:sc= -0.509 K(o=-0.51,f=-1.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00654 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 123:sc= -0.0849 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -174:sc= 0 (180deg=-0.0398) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= -0.565 F(o=-1.8,f=-0.57) USER MOD Single : A 44 THR OG1 : rot 88:sc= 1.23 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 50 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0384) USER MOD Single : A 54 HIS : no HE2:sc= 0.587 K(o=0.59,f=-1.9!) USER MOD Single : A 56 THR OG1 : rot 80:sc= 0.916 USER MOD Single : A 58 CYS SG : rot 150:sc= -1.15 USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0688) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 64 ASN : amide:sc= -0.215 K(o=-0.22,f=-2.1!) USER MOD Single : A 67 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.77) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot 55:sc= 0.0623 USER MOD Single : A 81 LYS NZ :NH3+ -168:sc= -0.0251 (180deg=-0.169) USER MOD Single : A 83 THR OG1 : rot 65:sc= 1.05 USER MOD Single : A 89 LYS NZ :NH3+ -164:sc= 1.11 (180deg=0.937) USER MOD Single : A 91 HIS : no HE2:sc= 0.243 K(o=0.24,f=-2.4!) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 99 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -14.764 -7.537 -2.686 1.00 13.12 N ATOM 60 CA LEU A 6 -14.200 -8.011 -1.430 1.00 4.11 C ATOM 61 C LEU A 6 -15.294 -8.635 -0.564 1.00 45.43 C ATOM 62 O LEU A 6 -16.040 -7.925 0.107 1.00 60.30 O ATOM 63 CB LEU A 6 -13.403 -6.904 -0.703 1.00 72.24 C ATOM 64 CG LEU A 6 -12.408 -6.100 -1.571 1.00 35.44 C ATOM 65 CD1 LEU A 6 -11.490 -5.254 -0.685 1.00 4.41 C ATOM 66 CD2 LEU A 6 -11.556 -7.003 -2.470 1.00 61.12 C ATOM 0 HA LEU A 6 -13.473 -8.794 -1.646 1.00 4.11 H new ATOM 0 HB2 LEU A 6 -14.113 -6.206 -0.259 1.00 72.24 H new ATOM 0 HB3 LEU A 6 -12.850 -7.362 0.117 1.00 72.24 H new ATOM 0 HG LEU A 6 -13.003 -5.453 -2.215 1.00 35.44 H new ATOM 0 HD11 LEU A 6 -10.795 -4.694 -1.311 1.00 4.41 H new ATOM 0 HD12 LEU A 6 -12.090 -4.559 -0.098 1.00 4.41 H new ATOM 0 HD13 LEU A 6 -10.930 -5.906 -0.015 1.00 4.41 H new ATOM 0 HD21 LEU A 6 -10.874 -6.390 -3.059 1.00 61.12 H new ATOM 0 HD22 LEU A 6 -10.982 -7.694 -1.852 1.00 61.12 H new ATOM 0 HD23 LEU A 6 -12.206 -7.568 -3.139 1.00 61.12 H new ATOM 78 N ASP A 7 -15.399 -9.969 -0.580 1.00 75.13 N ATOM 79 CA ASP A 7 -16.342 -10.704 0.276 1.00 1.34 C ATOM 80 C ASP A 7 -16.102 -10.369 1.752 1.00 50.11 C ATOM 81 O ASP A 7 -15.082 -9.772 2.099 1.00 25.20 O ATOM 82 CB ASP A 7 -16.209 -12.221 0.090 1.00 22.15 C ATOM 83 CG ASP A 7 -17.561 -12.921 0.197 1.00 51.25 C ATOM 84 OD1 ASP A 7 -18.199 -12.870 1.272 1.00 12.54 O ATOM 85 OD2 ASP A 7 -18.023 -13.515 -0.800 1.00 3.35 O1- ATOM 0 H ASP A 7 -14.836 -10.569 -1.183 1.00 75.13 H new ATOM 0 HA ASP A 7 -17.346 -10.397 -0.019 1.00 1.34 H new ATOM 0 HB2 ASP A 7 -15.766 -12.431 -0.883 1.00 22.15 H new ATOM 0 HB3 ASP A 7 -15.530 -12.622 0.843 1.00 22.15 H new ATOM 90 N GLN A 8 -17.009 -10.765 2.643 1.00 35.03 N ATOM 91 CA GLN A 8 -16.949 -10.410 4.053 1.00 31.00 C ATOM 92 C GLN A 8 -15.612 -10.849 4.664 1.00 15.44 C ATOM 93 O GLN A 8 -14.923 -10.010 5.243 1.00 42.40 O ATOM 94 CB GLN A 8 -18.236 -10.865 4.767 1.00 11.40 C ATOM 95 CG GLN A 8 -18.275 -12.217 5.498 1.00 73.15 C ATOM 96 CD GLN A 8 -17.528 -12.250 6.835 1.00 5.35 C ATOM 97 OE1 GLN A 8 -16.941 -11.266 7.283 1.00 73.41 O ATOM 98 NE2 GLN A 8 -17.549 -13.395 7.495 1.00 23.44 N ATOM 0 H GLN A 8 -17.812 -11.346 2.401 1.00 35.03 H new ATOM 0 HA GLN A 8 -16.942 -9.329 4.193 1.00 31.00 H new ATOM 0 HB2 GLN A 8 -18.491 -10.096 5.496 1.00 11.40 H new ATOM 0 HB3 GLN A 8 -19.032 -10.876 4.023 1.00 11.40 H new ATOM 0 HG2 GLN A 8 -19.316 -12.489 5.673 1.00 73.15 H new ATOM 0 HG3 GLN A 8 -17.853 -12.980 4.844 1.00 73.15 H new ATOM 0 HE21 GLN A 8 -18.042 -14.199 7.106 1.00 23.44 H new ATOM 0 HE22 GLN A 8 -17.073 -13.475 8.393 1.00 23.44 H new ATOM 107 N LYS A 9 -15.183 -12.100 4.438 1.00 54.03 N ATOM 108 CA LYS A 9 -13.870 -12.586 4.863 1.00 31.31 C ATOM 109 C LYS A 9 -12.775 -11.680 4.335 1.00 71.23 C ATOM 110 O LYS A 9 -11.995 -11.148 5.114 1.00 2.24 O ATOM 111 CB LYS A 9 -13.631 -14.027 4.382 1.00 54.31 C ATOM 112 CG LYS A 9 -14.398 -15.019 5.247 1.00 72.00 C ATOM 113 CD LYS A 9 -13.945 -16.468 5.013 1.00 23.34 C ATOM 114 CE LYS A 9 -14.689 -17.386 5.988 1.00 1.24 C ATOM 115 NZ LYS A 9 -14.124 -18.751 6.054 1.00 21.22 N1+ ATOM 0 H LYS A 9 -15.742 -12.802 3.953 1.00 54.03 H new ATOM 0 HA LYS A 9 -13.847 -12.578 5.953 1.00 31.31 H new ATOM 0 HB2 LYS A 9 -13.945 -14.125 3.343 1.00 54.31 H new ATOM 0 HB3 LYS A 9 -12.566 -14.255 4.416 1.00 54.31 H new ATOM 0 HG2 LYS A 9 -14.261 -14.763 6.298 1.00 72.00 H new ATOM 0 HG3 LYS A 9 -15.464 -14.935 5.034 1.00 72.00 H new ATOM 0 HD2 LYS A 9 -14.150 -16.765 3.985 1.00 23.34 H new ATOM 0 HD3 LYS A 9 -12.869 -16.555 5.161 1.00 23.34 H new ATOM 0 HE2 LYS A 9 -14.666 -16.942 6.983 1.00 1.24 H new ATOM 0 HE3 LYS A 9 -15.736 -17.448 5.691 1.00 1.24 H new ATOM 0 HZ1 LYS A 9 -14.671 -19.321 6.730 1.00 21.22 H new ATOM 0 HZ2 LYS A 9 -14.170 -19.192 5.113 1.00 21.22 H new ATOM 0 HZ3 LYS A 9 -13.133 -18.702 6.365 1.00 21.22 H new ATOM 129 N THR A 10 -12.699 -11.546 3.021 1.00 74.25 N ATOM 130 CA THR A 10 -11.671 -10.778 2.318 1.00 13.54 C ATOM 131 C THR A 10 -11.542 -9.359 2.882 1.00 52.52 C ATOM 132 O THR A 10 -10.441 -8.928 3.239 1.00 61.23 O ATOM 133 CB THR A 10 -11.981 -10.753 0.814 1.00 0.01 C ATOM 134 OG1 THR A 10 -12.232 -12.063 0.352 1.00 34.44 O ATOM 135 CG2 THR A 10 -10.823 -10.173 -0.008 1.00 21.15 C ATOM 0 H THR A 10 -13.371 -11.981 2.389 1.00 74.25 H new ATOM 0 HA THR A 10 -10.709 -11.267 2.471 1.00 13.54 H new ATOM 0 HB THR A 10 -12.856 -10.117 0.684 1.00 0.01 H new ATOM 0 HG1 THR A 10 -12.431 -12.039 -0.607 1.00 34.44 H new ATOM 0 HG21 THR A 10 -11.090 -10.176 -1.065 1.00 21.15 H new ATOM 0 HG22 THR A 10 -10.625 -9.150 0.313 1.00 21.15 H new ATOM 0 HG23 THR A 10 -9.930 -10.780 0.143 1.00 21.15 H new ATOM 143 N PHE A 11 -12.660 -8.637 2.952 1.00 2.31 N ATOM 144 CA PHE A 11 -12.726 -7.271 3.441 1.00 54.43 C ATOM 145 C PHE A 11 -12.244 -7.246 4.896 1.00 2.41 C ATOM 146 O PHE A 11 -11.408 -6.428 5.271 1.00 32.02 O ATOM 147 CB PHE A 11 -14.161 -6.749 3.263 1.00 25.32 C ATOM 148 CG PHE A 11 -14.328 -5.249 3.073 1.00 64.11 C ATOM 149 CD1 PHE A 11 -13.679 -4.318 3.913 1.00 32.05 C ATOM 150 CD2 PHE A 11 -15.182 -4.776 2.055 1.00 71.24 C ATOM 151 CE1 PHE A 11 -13.928 -2.944 3.773 1.00 20.31 C ATOM 152 CE2 PHE A 11 -15.433 -3.401 1.921 1.00 72.32 C ATOM 153 CZ PHE A 11 -14.823 -2.487 2.798 1.00 65.24 C ATOM 0 H PHE A 11 -13.567 -9.002 2.661 1.00 2.31 H new ATOM 0 HA PHE A 11 -12.073 -6.606 2.876 1.00 54.43 H new ATOM 0 HB2 PHE A 11 -14.600 -7.251 2.401 1.00 25.32 H new ATOM 0 HB3 PHE A 11 -14.741 -7.047 4.136 1.00 25.32 H new ATOM 0 HD1 PHE A 11 -12.988 -4.665 4.667 1.00 32.05 H new ATOM 0 HD2 PHE A 11 -15.645 -5.475 1.375 1.00 71.24 H new ATOM 0 HE1 PHE A 11 -13.428 -2.237 4.419 1.00 20.31 H new ATOM 0 HE2 PHE A 11 -16.094 -3.046 1.145 1.00 72.32 H new ATOM 0 HZ PHE A 11 -15.045 -1.433 2.720 1.00 65.24 H new ATOM 163 N SER A 12 -12.715 -8.184 5.715 1.00 52.41 N ATOM 164 CA SER A 12 -12.323 -8.320 7.105 1.00 3.30 C ATOM 165 C SER A 12 -10.812 -8.602 7.229 1.00 51.11 C ATOM 166 O SER A 12 -10.170 -8.103 8.153 1.00 3.04 O ATOM 167 CB SER A 12 -13.204 -9.423 7.706 1.00 34.53 C ATOM 168 OG SER A 12 -13.156 -9.432 9.113 1.00 33.32 O ATOM 0 H SER A 12 -13.395 -8.884 5.418 1.00 52.41 H new ATOM 0 HA SER A 12 -12.478 -7.395 7.661 1.00 3.30 H new ATOM 0 HB2 SER A 12 -14.234 -9.281 7.380 1.00 34.53 H new ATOM 0 HB3 SER A 12 -12.880 -10.392 7.327 1.00 34.53 H new ATOM 0 HG SER A 12 -13.732 -10.147 9.455 1.00 33.32 H new ATOM 174 N ILE A 13 -10.218 -9.386 6.321 1.00 45.32 N ATOM 175 CA ILE A 13 -8.797 -9.732 6.337 1.00 14.50 C ATOM 176 C ILE A 13 -7.972 -8.479 6.062 1.00 34.12 C ATOM 177 O ILE A 13 -7.025 -8.218 6.799 1.00 34.35 O ATOM 178 CB ILE A 13 -8.482 -10.881 5.353 1.00 15.23 C ATOM 179 CG1 ILE A 13 -9.091 -12.201 5.865 1.00 24.34 C ATOM 180 CG2 ILE A 13 -6.963 -11.079 5.173 1.00 52.31 C ATOM 181 CD1 ILE A 13 -9.292 -13.233 4.754 1.00 3.22 C ATOM 0 H ILE A 13 -10.724 -9.804 5.541 1.00 45.32 H new ATOM 0 HA ILE A 13 -8.527 -10.107 7.324 1.00 14.50 H new ATOM 0 HB ILE A 13 -8.917 -10.609 4.391 1.00 15.23 H new ATOM 0 HG12 ILE A 13 -8.441 -12.622 6.632 1.00 24.34 H new ATOM 0 HG13 ILE A 13 -10.050 -11.993 6.339 1.00 24.34 H new ATOM 0 HG21 ILE A 13 -6.783 -11.896 4.474 1.00 52.31 H new ATOM 0 HG22 ILE A 13 -6.520 -10.163 4.782 1.00 52.31 H new ATOM 0 HG23 ILE A 13 -6.511 -11.319 6.135 1.00 52.31 H new ATOM 0 HD11 ILE A 13 -9.723 -14.141 5.175 1.00 3.22 H new ATOM 0 HD12 ILE A 13 -9.965 -12.828 3.998 1.00 3.22 H new ATOM 0 HD13 ILE A 13 -8.331 -13.466 4.296 1.00 3.22 H new ATOM 193 N CYS A 14 -8.282 -7.705 5.016 1.00 42.43 N ATOM 194 CA CYS A 14 -7.571 -6.444 4.806 1.00 71.02 C ATOM 195 C CYS A 14 -7.803 -5.423 5.918 1.00 75.44 C ATOM 196 O CYS A 14 -6.855 -4.724 6.283 1.00 53.24 O ATOM 197 CB CYS A 14 -7.793 -5.862 3.415 1.00 61.45 C ATOM 198 SG CYS A 14 -9.509 -5.933 2.845 1.00 44.54 S ATOM 0 H CYS A 14 -8.998 -7.922 4.322 1.00 42.43 H new ATOM 0 HA CYS A 14 -6.513 -6.698 4.861 1.00 71.02 H new ATOM 0 HB2 CYS A 14 -7.464 -4.823 3.412 1.00 61.45 H new ATOM 0 HB3 CYS A 14 -7.164 -6.398 2.705 1.00 61.45 H new ATOM 0 HG CYS A 14 -9.921 -4.734 2.559 1.00 44.54 H new ATOM 204 N LYS A 15 -9.003 -5.383 6.504 1.00 61.20 N ATOM 205 CA LYS A 15 -9.274 -4.564 7.687 1.00 71.41 C ATOM 206 C LYS A 15 -8.319 -4.915 8.819 1.00 64.32 C ATOM 207 O LYS A 15 -7.725 -3.999 9.387 1.00 53.44 O ATOM 208 CB LYS A 15 -10.750 -4.669 8.132 1.00 2.12 C ATOM 209 CG LYS A 15 -11.550 -3.387 7.861 1.00 72.43 C ATOM 210 CD LYS A 15 -11.217 -2.246 8.839 1.00 54.23 C ATOM 211 CE LYS A 15 -12.038 -2.314 10.139 1.00 22.04 C ATOM 212 NZ LYS A 15 -11.518 -1.396 11.181 1.00 53.52 N1+ ATOM 0 H LYS A 15 -9.809 -5.914 6.174 1.00 61.20 H new ATOM 0 HA LYS A 15 -9.101 -3.523 7.415 1.00 71.41 H new ATOM 0 HB2 LYS A 15 -11.222 -5.502 7.612 1.00 2.12 H new ATOM 0 HB3 LYS A 15 -10.787 -4.896 9.197 1.00 2.12 H new ATOM 0 HG2 LYS A 15 -11.354 -3.053 6.842 1.00 72.43 H new ATOM 0 HG3 LYS A 15 -12.615 -3.611 7.923 1.00 72.43 H new ATOM 0 HD2 LYS A 15 -10.155 -2.282 9.083 1.00 54.23 H new ATOM 0 HD3 LYS A 15 -11.400 -1.289 8.349 1.00 54.23 H new ATOM 0 HE2 LYS A 15 -13.077 -2.064 9.924 1.00 22.04 H new ATOM 0 HE3 LYS A 15 -12.028 -3.335 10.520 1.00 22.04 H new ATOM 0 HZ1 LYS A 15 -12.102 -1.477 12.038 1.00 53.52 H new ATOM 0 HZ2 LYS A 15 -10.535 -1.649 11.407 1.00 53.52 H new ATOM 0 HZ3 LYS A 15 -11.552 -0.418 10.830 1.00 53.52 H new ATOM 226 N GLU A 16 -8.145 -6.203 9.108 1.00 32.01 N ATOM 227 CA GLU A 16 -7.135 -6.695 10.035 1.00 34.41 C ATOM 228 C GLU A 16 -5.748 -6.227 9.585 1.00 35.03 C ATOM 229 O GLU A 16 -5.026 -5.582 10.337 1.00 3.44 O ATOM 230 CB GLU A 16 -7.208 -8.236 10.119 1.00 11.31 C ATOM 231 CG GLU A 16 -7.822 -8.743 11.432 1.00 11.31 C ATOM 232 CD GLU A 16 -6.823 -8.765 12.589 1.00 44.31 C ATOM 233 OE1 GLU A 16 -5.989 -7.842 12.704 1.00 55.10 O1- ATOM 234 OE2 GLU A 16 -6.866 -9.705 13.416 1.00 73.22 O ATOM 0 H GLU A 16 -8.712 -6.944 8.697 1.00 32.01 H new ATOM 0 HA GLU A 16 -7.323 -6.293 11.031 1.00 34.41 H new ATOM 0 HB2 GLU A 16 -7.796 -8.611 9.282 1.00 11.31 H new ATOM 0 HB3 GLU A 16 -6.204 -8.647 10.013 1.00 11.31 H new ATOM 0 HG2 GLU A 16 -8.667 -8.109 11.701 1.00 11.31 H new ATOM 0 HG3 GLU A 16 -8.214 -9.748 11.279 1.00 11.31 H new ATOM 241 N ARG A 17 -5.356 -6.541 8.349 1.00 63.14 N ATOM 242 CA ARG A 17 -3.950 -6.452 7.955 1.00 23.14 C ATOM 243 C ARG A 17 -3.452 -5.010 7.943 1.00 53.13 C ATOM 244 O ARG A 17 -2.300 -4.749 8.288 1.00 22.52 O ATOM 245 CB ARG A 17 -3.717 -7.144 6.598 1.00 51.25 C ATOM 246 CG ARG A 17 -2.634 -8.230 6.711 1.00 12.51 C ATOM 247 CD ARG A 17 -3.066 -9.526 7.420 1.00 23.13 C ATOM 248 NE ARG A 17 -1.897 -10.302 7.883 1.00 4.42 N ATOM 249 CZ ARG A 17 -1.392 -11.453 7.413 1.00 41.23 C ATOM 250 NH1 ARG A 17 -1.882 -12.058 6.338 1.00 10.31 N1+ ATOM 251 NH2 ARG A 17 -0.371 -12.007 8.048 1.00 54.34 N ATOM 0 H ARG A 17 -5.985 -6.856 7.611 1.00 63.14 H new ATOM 0 HA ARG A 17 -3.363 -6.980 8.706 1.00 23.14 H new ATOM 0 HB2 ARG A 17 -4.648 -7.589 6.248 1.00 51.25 H new ATOM 0 HB3 ARG A 17 -3.419 -6.404 5.855 1.00 51.25 H new ATOM 0 HG2 ARG A 17 -2.291 -8.482 5.708 1.00 12.51 H new ATOM 0 HG3 ARG A 17 -1.780 -7.812 7.244 1.00 12.51 H new ATOM 0 HD2 ARG A 17 -3.703 -9.282 8.270 1.00 23.13 H new ATOM 0 HD3 ARG A 17 -3.662 -10.134 6.739 1.00 23.13 H new ATOM 0 HE ARG A 17 -1.399 -9.903 8.679 1.00 4.42 H new ATOM 0 HH11 ARG A 17 -2.671 -11.649 5.837 1.00 10.31 H new ATOM 0 HH12 ARG A 17 -1.470 -12.932 6.012 1.00 10.31 H new ATOM 0 HH21 ARG A 17 0.017 -11.559 8.878 1.00 54.34 H new ATOM 0 HH22 ARG A 17 0.028 -12.882 7.707 1.00 54.34 H new ATOM 265 N MET A 18 -4.299 -4.062 7.551 1.00 71.35 N ATOM 266 CA MET A 18 -3.980 -2.639 7.591 1.00 21.12 C ATOM 267 C MET A 18 -4.280 -2.043 8.981 1.00 10.24 C ATOM 268 O MET A 18 -5.002 -1.048 9.091 1.00 60.01 O ATOM 269 CB MET A 18 -4.752 -1.894 6.493 1.00 35.41 C ATOM 270 CG MET A 18 -4.357 -2.223 5.054 1.00 63.51 C ATOM 271 SD MET A 18 -2.687 -1.738 4.582 1.00 62.02 S ATOM 272 CE MET A 18 -1.939 -3.374 4.486 1.00 72.55 C ATOM 0 H MET A 18 -5.233 -4.262 7.194 1.00 71.35 H new ATOM 0 HA MET A 18 -2.913 -2.518 7.406 1.00 21.12 H new ATOM 0 HB2 MET A 18 -5.814 -2.107 6.615 1.00 35.41 H new ATOM 0 HB3 MET A 18 -4.622 -0.823 6.648 1.00 35.41 H new ATOM 0 HG2 MET A 18 -4.462 -3.297 4.903 1.00 63.51 H new ATOM 0 HG3 MET A 18 -5.063 -1.736 4.381 1.00 63.51 H new ATOM 0 HE1 MET A 18 -0.868 -3.275 4.308 1.00 72.55 H new ATOM 0 HE2 MET A 18 -2.103 -3.905 5.424 1.00 72.55 H new ATOM 0 HE3 MET A 18 -2.392 -3.934 3.668 1.00 72.55 H new ATOM 282 N ARG A 19 -3.753 -2.626 10.061 1.00 70.53 N ATOM 283 CA ARG A 19 -3.944 -2.134 11.433 1.00 32.31 C ATOM 284 C ARG A 19 -2.776 -1.278 11.890 1.00 1.35 C ATOM 285 O ARG A 19 -3.064 -0.172 12.354 1.00 33.22 O ATOM 286 CB ARG A 19 -4.229 -3.271 12.433 1.00 55.31 C ATOM 287 CG ARG A 19 -5.735 -3.558 12.503 1.00 70.22 C ATOM 288 CD ARG A 19 -6.053 -4.842 13.271 1.00 11.33 C ATOM 289 NE ARG A 19 -6.089 -4.664 14.734 1.00 22.22 N ATOM 290 CZ ARG A 19 -5.890 -5.646 15.626 1.00 44.22 C ATOM 291 NH1 ARG A 19 -5.593 -6.883 15.249 1.00 3.14 N1+ ATOM 292 NH2 ARG A 19 -6.012 -5.382 16.920 1.00 44.53 N ATOM 0 H ARG A 19 -3.174 -3.464 10.009 1.00 70.53 H new ATOM 0 HA ARG A 19 -4.832 -1.502 11.412 1.00 32.31 H new ATOM 0 HB2 ARG A 19 -3.694 -4.172 12.131 1.00 55.31 H new ATOM 0 HB3 ARG A 19 -3.859 -2.996 13.421 1.00 55.31 H new ATOM 0 HG2 ARG A 19 -6.239 -2.718 12.981 1.00 70.22 H new ATOM 0 HG3 ARG A 19 -6.134 -3.635 11.492 1.00 70.22 H new ATOM 0 HD2 ARG A 19 -7.017 -5.225 12.937 1.00 11.33 H new ATOM 0 HD3 ARG A 19 -5.307 -5.597 13.024 1.00 11.33 H new ATOM 0 HE ARG A 19 -6.279 -3.728 15.093 1.00 22.22 H new ATOM 0 HH11 ARG A 19 -5.510 -7.108 14.258 1.00 3.14 H new ATOM 0 HH12 ARG A 19 -5.447 -7.609 15.951 1.00 3.14 H new ATOM 0 HH21 ARG A 19 -6.255 -4.440 17.228 1.00 44.53 H new ATOM 0 HH22 ARG A 19 -5.863 -6.121 17.607 1.00 44.53 H new ATOM 306 N PRO A 20 -1.504 -1.690 11.741 1.00 55.23 N ATOM 307 CA PRO A 20 -0.399 -0.831 12.137 1.00 5.31 C ATOM 308 C PRO A 20 -0.395 0.431 11.277 1.00 5.24 C ATOM 309 O PRO A 20 -0.382 1.550 11.782 1.00 22.40 O ATOM 310 CB PRO A 20 0.861 -1.682 11.973 1.00 24.21 C ATOM 311 CG PRO A 20 0.476 -2.768 10.980 1.00 41.52 C ATOM 312 CD PRO A 20 -0.995 -2.989 11.305 1.00 62.13 C ATOM 0 HA PRO A 20 -0.472 -0.481 13.167 1.00 5.31 H new ATOM 0 HB2 PRO A 20 1.695 -1.086 11.602 1.00 24.21 H new ATOM 0 HB3 PRO A 20 1.174 -2.111 12.925 1.00 24.21 H new ATOM 0 HG2 PRO A 20 0.622 -2.448 9.948 1.00 41.52 H new ATOM 0 HG3 PRO A 20 1.065 -3.675 11.119 1.00 41.52 H new ATOM 0 HD2 PRO A 20 -1.539 -3.349 10.432 1.00 62.13 H new ATOM 0 HD3 PRO A 20 -1.115 -3.739 12.087 1.00 62.13 H new ATOM 320 N VAL A 21 -0.527 0.261 9.964 1.00 53.43 N ATOM 321 CA VAL A 21 -0.420 1.333 8.982 1.00 65.33 C ATOM 322 C VAL A 21 -1.729 2.124 8.808 1.00 34.13 C ATOM 323 O VAL A 21 -1.864 2.875 7.843 1.00 65.24 O ATOM 324 CB VAL A 21 0.133 0.745 7.665 1.00 4.30 C ATOM 325 CG1 VAL A 21 1.564 0.229 7.874 1.00 52.03 C ATOM 326 CG2 VAL A 21 -0.716 -0.398 7.089 1.00 41.14 C ATOM 0 H VAL A 21 -0.716 -0.649 9.545 1.00 53.43 H new ATOM 0 HA VAL A 21 0.284 2.082 9.345 1.00 65.33 H new ATOM 0 HB VAL A 21 0.108 1.564 6.946 1.00 4.30 H new ATOM 0 HG11 VAL A 21 1.942 -0.183 6.939 1.00 52.03 H new ATOM 0 HG12 VAL A 21 2.204 1.051 8.194 1.00 52.03 H new ATOM 0 HG13 VAL A 21 1.563 -0.548 8.638 1.00 52.03 H new ATOM 0 HG21 VAL A 21 -0.263 -0.758 6.165 1.00 41.14 H new ATOM 0 HG22 VAL A 21 -0.766 -1.214 7.810 1.00 41.14 H new ATOM 0 HG23 VAL A 21 -1.723 -0.035 6.882 1.00 41.14 H new ATOM 336 N LYS A 22 -2.722 1.971 9.698 1.00 4.01 N ATOM 337 CA LYS A 22 -4.042 2.572 9.537 1.00 52.15 C ATOM 338 C LYS A 22 -3.981 4.093 9.359 1.00 32.24 C ATOM 339 O LYS A 22 -4.719 4.632 8.530 1.00 35.14 O ATOM 340 CB LYS A 22 -4.931 2.172 10.726 1.00 14.31 C ATOM 341 CG LYS A 22 -6.390 2.516 10.415 1.00 51.24 C ATOM 342 CD LYS A 22 -7.326 2.325 11.613 1.00 4.42 C ATOM 343 CE LYS A 22 -8.655 2.994 11.249 1.00 30.13 C ATOM 344 NZ LYS A 22 -9.665 2.887 12.313 1.00 62.13 N1+ ATOM 0 H LYS A 22 -2.624 1.422 10.552 1.00 4.01 H new ATOM 0 HA LYS A 22 -4.481 2.188 8.616 1.00 52.15 H new ATOM 0 HB2 LYS A 22 -4.833 1.105 10.924 1.00 14.31 H new ATOM 0 HB3 LYS A 22 -4.608 2.694 11.627 1.00 14.31 H new ATOM 0 HG2 LYS A 22 -6.448 3.551 10.079 1.00 51.24 H new ATOM 0 HG3 LYS A 22 -6.735 1.893 9.590 1.00 51.24 H new ATOM 0 HD2 LYS A 22 -7.472 1.266 11.824 1.00 4.42 H new ATOM 0 HD3 LYS A 22 -6.901 2.774 12.511 1.00 4.42 H new ATOM 0 HE2 LYS A 22 -8.477 4.047 11.030 1.00 30.13 H new ATOM 0 HE3 LYS A 22 -9.046 2.540 10.338 1.00 30.13 H new ATOM 0 HZ1 LYS A 22 -10.541 3.358 12.009 1.00 62.13 H new ATOM 0 HZ2 LYS A 22 -9.860 1.884 12.507 1.00 62.13 H new ATOM 0 HZ3 LYS A 22 -9.309 3.344 13.177 1.00 62.13 H new ATOM 358 N ALA A 23 -3.103 4.787 10.089 1.00 3.10 N ATOM 359 CA ALA A 23 -2.921 6.220 9.908 1.00 60.23 C ATOM 360 C ALA A 23 -2.583 6.526 8.454 1.00 22.25 C ATOM 361 O ALA A 23 -3.266 7.318 7.816 1.00 61.41 O ATOM 362 CB ALA A 23 -1.795 6.750 10.791 1.00 13.54 C ATOM 0 H ALA A 23 -2.510 4.375 10.809 1.00 3.10 H new ATOM 0 HA ALA A 23 -3.854 6.708 10.189 1.00 60.23 H new ATOM 0 HB1 ALA A 23 -1.683 7.823 10.633 1.00 13.54 H new ATOM 0 HB2 ALA A 23 -2.033 6.560 11.838 1.00 13.54 H new ATOM 0 HB3 ALA A 23 -0.863 6.247 10.534 1.00 13.54 H new ATOM 368 N ALA A 24 -1.528 5.887 7.948 1.00 33.30 N ATOM 369 CA ALA A 24 -0.970 6.143 6.632 1.00 54.32 C ATOM 370 C ALA A 24 -1.986 5.799 5.549 1.00 25.33 C ATOM 371 O ALA A 24 -2.179 6.592 4.632 1.00 41.25 O ATOM 372 CB ALA A 24 0.303 5.316 6.480 1.00 1.31 C ATOM 0 H ALA A 24 -1.029 5.159 8.460 1.00 33.30 H new ATOM 0 HA ALA A 24 -0.728 7.200 6.524 1.00 54.32 H new ATOM 0 HB1 ALA A 24 0.738 5.495 5.497 1.00 1.31 H new ATOM 0 HB2 ALA A 24 1.018 5.604 7.251 1.00 1.31 H new ATOM 0 HB3 ALA A 24 0.064 4.258 6.584 1.00 1.31 H new ATOM 378 N LEU A 25 -2.649 4.641 5.678 1.00 62.25 N ATOM 379 CA LEU A 25 -3.739 4.193 4.835 1.00 63.42 C ATOM 380 C LEU A 25 -4.731 5.333 4.671 1.00 64.02 C ATOM 381 O LEU A 25 -4.948 5.789 3.555 1.00 34.33 O ATOM 382 CB LEU A 25 -4.365 2.965 5.512 1.00 1.32 C ATOM 383 CG LEU A 25 -5.698 2.488 4.906 1.00 2.24 C ATOM 384 CD1 LEU A 25 -5.434 1.607 3.690 1.00 2.21 C ATOM 385 CD2 LEU A 25 -6.453 1.717 5.987 1.00 60.44 C ATOM 0 H LEU A 25 -2.420 3.969 6.410 1.00 62.25 H new ATOM 0 HA LEU A 25 -3.403 3.910 3.837 1.00 63.42 H new ATOM 0 HB2 LEU A 25 -3.650 2.143 5.469 1.00 1.32 H new ATOM 0 HB3 LEU A 25 -4.525 3.193 6.566 1.00 1.32 H new ATOM 0 HG LEU A 25 -6.296 3.336 4.573 1.00 2.24 H new ATOM 0 HD11 LEU A 25 -6.383 1.275 3.269 1.00 2.21 H new ATOM 0 HD12 LEU A 25 -4.884 2.176 2.941 1.00 2.21 H new ATOM 0 HD13 LEU A 25 -4.847 0.739 3.990 1.00 2.21 H new ATOM 0 HD21 LEU A 25 -7.404 1.366 5.586 1.00 60.44 H new ATOM 0 HD22 LEU A 25 -5.857 0.863 6.308 1.00 60.44 H new ATOM 0 HD23 LEU A 25 -6.638 2.371 6.839 1.00 60.44 H new ATOM 397 N LYS A 26 -5.331 5.806 5.765 1.00 54.00 N ATOM 398 CA LYS A 26 -6.337 6.849 5.650 1.00 74.52 C ATOM 399 C LYS A 26 -5.735 8.201 5.268 1.00 13.22 C ATOM 400 O LYS A 26 -6.431 8.992 4.641 1.00 65.43 O ATOM 401 CB LYS A 26 -7.179 6.879 6.927 1.00 21.25 C ATOM 402 CG LYS A 26 -8.155 8.062 6.946 1.00 45.03 C ATOM 403 CD LYS A 26 -9.213 7.824 8.010 1.00 54.44 C ATOM 404 CE LYS A 26 -10.178 9.001 8.082 1.00 30.32 C ATOM 405 NZ LYS A 26 -11.476 8.542 8.599 1.00 3.34 N1+ ATOM 0 H LYS A 26 -5.141 5.490 6.716 1.00 54.00 H new ATOM 0 HA LYS A 26 -7.006 6.616 4.821 1.00 74.52 H new ATOM 0 HB2 LYS A 26 -7.738 5.947 7.015 1.00 21.25 H new ATOM 0 HB3 LYS A 26 -6.521 6.939 7.794 1.00 21.25 H new ATOM 0 HG2 LYS A 26 -7.618 8.988 7.152 1.00 45.03 H new ATOM 0 HG3 LYS A 26 -8.625 8.176 5.969 1.00 45.03 H new ATOM 0 HD2 LYS A 26 -9.763 6.910 7.786 1.00 54.44 H new ATOM 0 HD3 LYS A 26 -8.735 7.679 8.979 1.00 54.44 H new ATOM 0 HE2 LYS A 26 -9.772 9.779 8.729 1.00 30.32 H new ATOM 0 HE3 LYS A 26 -10.304 9.442 7.093 1.00 30.32 H new ATOM 0 HZ1 LYS A 26 -12.134 9.346 8.648 1.00 3.34 H new ATOM 0 HZ2 LYS A 26 -11.864 7.815 7.965 1.00 3.34 H new ATOM 0 HZ3 LYS A 26 -11.349 8.141 9.550 1.00 3.34 H new ATOM 419 N GLN A 27 -4.477 8.491 5.597 1.00 44.31 N ATOM 420 CA GLN A 27 -3.901 9.779 5.236 1.00 45.20 C ATOM 421 C GLN A 27 -3.748 9.994 3.736 1.00 75.11 C ATOM 422 O GLN A 27 -3.784 11.140 3.304 1.00 3.23 O ATOM 423 CB GLN A 27 -2.568 10.033 5.931 1.00 63.33 C ATOM 424 CG GLN A 27 -2.762 10.572 7.351 1.00 62.13 C ATOM 425 CD GLN A 27 -1.697 11.598 7.689 1.00 71.01 C ATOM 426 OE1 GLN A 27 -0.443 11.190 7.694 1.00 33.44 O flip ATOM 427 NE2 GLN A 27 -1.997 12.766 7.937 1.00 1.20 N flip ATOM 0 H GLN A 27 -3.851 7.864 6.102 1.00 44.31 H new ATOM 0 HA GLN A 27 -4.632 10.506 5.591 1.00 45.20 H new ATOM 0 HB2 GLN A 27 -1.995 9.106 5.969 1.00 63.33 H new ATOM 0 HB3 GLN A 27 -1.984 10.745 5.348 1.00 63.33 H new ATOM 0 HG2 GLN A 27 -3.750 11.024 7.441 1.00 62.13 H new ATOM 0 HG3 GLN A 27 -2.721 9.750 8.065 1.00 62.13 H new ATOM 0 HE21 GLN A 27 -2.975 13.055 7.926 1.00 1.20 H new ATOM 0 HE22 GLN A 27 -1.267 13.445 8.153 1.00 1.20 H new ATOM 436 N LEU A 28 -3.622 8.940 2.929 1.00 32.11 N ATOM 437 CA LEU A 28 -3.590 9.122 1.480 1.00 1.43 C ATOM 438 C LEU A 28 -4.977 9.484 0.908 1.00 13.42 C ATOM 439 O LEU A 28 -5.068 9.740 -0.298 1.00 2.11 O ATOM 440 CB LEU A 28 -2.925 7.904 0.811 1.00 33.02 C ATOM 441 CG LEU A 28 -1.416 8.042 0.520 1.00 3.21 C ATOM 442 CD1 LEU A 28 -1.128 9.082 -0.571 1.00 34.30 C ATOM 443 CD2 LEU A 28 -0.603 8.362 1.776 1.00 62.12 C ATOM 0 H LEU A 28 -3.542 7.974 3.245 1.00 32.11 H new ATOM 0 HA LEU A 28 -2.969 9.986 1.243 1.00 1.43 H new ATOM 0 HB2 LEU A 28 -3.075 7.034 1.451 1.00 33.02 H new ATOM 0 HB3 LEU A 28 -3.440 7.702 -0.128 1.00 33.02 H new ATOM 0 HG LEU A 28 -1.099 7.065 0.154 1.00 3.21 H new ATOM 0 HD11 LEU A 28 -0.053 9.143 -0.741 1.00 34.30 H new ATOM 0 HD12 LEU A 28 -1.625 8.787 -1.495 1.00 34.30 H new ATOM 0 HD13 LEU A 28 -1.501 10.056 -0.253 1.00 34.30 H new ATOM 0 HD21 LEU A 28 0.452 8.448 1.515 1.00 62.12 H new ATOM 0 HD22 LEU A 28 -0.949 9.303 2.203 1.00 62.12 H new ATOM 0 HD23 LEU A 28 -0.732 7.563 2.506 1.00 62.12 H new ATOM 455 N ASP A 29 -6.017 9.546 1.751 1.00 4.35 N ATOM 456 CA ASP A 29 -7.334 10.142 1.505 1.00 23.20 C ATOM 457 C ASP A 29 -7.432 11.480 2.253 1.00 70.54 C ATOM 458 O ASP A 29 -7.513 12.532 1.619 1.00 54.23 O ATOM 459 CB ASP A 29 -8.438 9.149 1.921 1.00 44.14 C ATOM 460 CG ASP A 29 -9.840 9.744 2.040 1.00 22.52 C ATOM 461 OD1 ASP A 29 -10.303 10.402 1.093 1.00 42.44 O ATOM 462 OD2 ASP A 29 -10.550 9.400 3.021 1.00 31.42 O1- ATOM 0 H ASP A 29 -5.954 9.152 2.690 1.00 4.35 H new ATOM 0 HA ASP A 29 -7.470 10.348 0.443 1.00 23.20 H new ATOM 0 HB2 ASP A 29 -8.466 8.337 1.194 1.00 44.14 H new ATOM 0 HB3 ASP A 29 -8.165 8.709 2.880 1.00 44.14 H new ATOM 467 N ARG A 30 -7.343 11.471 3.591 1.00 1.15 N ATOM 468 CA ARG A 30 -7.379 12.662 4.451 1.00 60.23 C ATOM 469 C ARG A 30 -5.989 12.910 5.058 1.00 21.12 C ATOM 470 O ARG A 30 -5.745 12.436 6.171 1.00 42.23 O ATOM 471 CB ARG A 30 -8.500 12.538 5.507 1.00 12.30 C ATOM 472 CG ARG A 30 -8.535 13.736 6.484 1.00 32.22 C ATOM 473 CD ARG A 30 -9.709 13.679 7.469 1.00 61.42 C ATOM 474 NE ARG A 30 -10.907 14.323 6.913 1.00 74.33 N ATOM 475 CZ ARG A 30 -12.170 14.192 7.322 1.00 54.25 C ATOM 476 NH1 ARG A 30 -12.529 13.338 8.277 1.00 2.44 N1+ ATOM 477 NH2 ARG A 30 -13.097 14.943 6.759 1.00 42.22 N ATOM 0 H ARG A 30 -7.241 10.606 4.121 1.00 1.15 H new ATOM 0 HA ARG A 30 -7.624 13.542 3.856 1.00 60.23 H new ATOM 0 HB2 ARG A 30 -9.462 12.459 5.002 1.00 12.30 H new ATOM 0 HB3 ARG A 30 -8.360 11.617 6.073 1.00 12.30 H new ATOM 0 HG2 ARG A 30 -7.600 13.767 7.044 1.00 32.22 H new ATOM 0 HG3 ARG A 30 -8.594 14.662 5.912 1.00 32.22 H new ATOM 0 HD2 ARG A 30 -9.932 12.640 7.712 1.00 61.42 H new ATOM 0 HD3 ARG A 30 -9.429 14.171 8.400 1.00 61.42 H new ATOM 0 HE ARG A 30 -10.755 14.945 6.119 1.00 74.33 H new ATOM 0 HH11 ARG A 30 -11.826 12.751 8.727 1.00 2.44 H new ATOM 0 HH12 ARG A 30 -13.507 13.270 8.559 1.00 2.44 H new ATOM 0 HH21 ARG A 30 -12.841 15.606 6.027 1.00 42.22 H new ATOM 0 HH22 ARG A 30 -14.070 14.860 7.055 1.00 42.22 H new ATOM 491 N PRO A 31 -5.066 13.606 4.378 1.00 42.22 N ATOM 492 CA PRO A 31 -3.800 14.066 4.940 1.00 54.35 C ATOM 493 C PRO A 31 -4.053 15.230 5.909 1.00 4.11 C ATOM 494 O PRO A 31 -5.185 15.490 6.323 1.00 74.21 O ATOM 495 CB PRO A 31 -2.960 14.467 3.720 1.00 32.13 C ATOM 496 CG PRO A 31 -4.016 15.018 2.775 1.00 42.02 C ATOM 497 CD PRO A 31 -5.186 14.072 3.009 1.00 44.54 C ATOM 0 HA PRO A 31 -3.280 13.311 5.529 1.00 54.35 H new ATOM 0 HB2 PRO A 31 -2.207 15.214 3.971 1.00 32.13 H new ATOM 0 HB3 PRO A 31 -2.433 13.615 3.290 1.00 32.13 H new ATOM 0 HG2 PRO A 31 -4.274 16.050 3.011 1.00 42.02 H new ATOM 0 HG3 PRO A 31 -3.681 15.002 1.738 1.00 42.02 H new ATOM 0 HD2 PRO A 31 -6.136 14.583 2.854 1.00 44.54 H new ATOM 0 HD3 PRO A 31 -5.156 13.236 2.310 1.00 44.54 H new ATOM 505 N GLU A 32 -2.986 15.931 6.282 1.00 1.13 N ATOM 506 CA GLU A 32 -3.022 17.158 7.069 1.00 30.44 C ATOM 507 C GLU A 32 -2.526 18.320 6.186 1.00 4.33 C ATOM 508 O GLU A 32 -1.885 18.096 5.156 1.00 30.13 O ATOM 509 CB GLU A 32 -2.115 16.960 8.301 1.00 33.11 C ATOM 510 CG GLU A 32 -2.484 17.850 9.497 1.00 14.44 C ATOM 511 CD GLU A 32 -3.789 17.447 10.192 1.00 31.31 C ATOM 512 OE1 GLU A 32 -4.286 16.314 10.017 1.00 41.22 O ATOM 513 OE2 GLU A 32 -4.307 18.250 11.000 1.00 23.13 O1- ATOM 0 H GLU A 32 -2.038 15.649 6.035 1.00 1.13 H new ATOM 0 HA GLU A 32 -4.031 17.391 7.408 1.00 30.44 H new ATOM 0 HB2 GLU A 32 -2.162 15.916 8.610 1.00 33.11 H new ATOM 0 HB3 GLU A 32 -1.083 17.162 8.016 1.00 33.11 H new ATOM 0 HG2 GLU A 32 -1.672 17.820 10.224 1.00 14.44 H new ATOM 0 HG3 GLU A 32 -2.569 18.882 9.157 1.00 14.44 H new ATOM 520 N LYS A 33 -2.762 19.571 6.595 1.00 52.24 N ATOM 521 CA LYS A 33 -2.207 20.770 5.978 1.00 32.14 C ATOM 522 C LYS A 33 -1.818 21.853 6.991 1.00 2.41 C ATOM 523 O LYS A 33 -1.646 23.014 6.621 1.00 0.40 O ATOM 524 CB LYS A 33 -3.143 21.258 4.864 1.00 62.42 C ATOM 525 CG LYS A 33 -4.590 21.560 5.281 1.00 63.41 C ATOM 526 CD LYS A 33 -5.098 22.943 4.868 1.00 51.51 C ATOM 527 CE LYS A 33 -4.629 23.996 5.871 1.00 43.22 C ATOM 528 NZ LYS A 33 -5.337 25.270 5.672 1.00 43.21 N1+ ATOM 0 H LYS A 33 -3.365 19.778 7.391 1.00 52.24 H new ATOM 0 HA LYS A 33 -1.255 20.509 5.516 1.00 32.14 H new ATOM 0 HB2 LYS A 33 -2.716 22.161 4.428 1.00 62.42 H new ATOM 0 HB3 LYS A 33 -3.163 20.503 4.078 1.00 62.42 H new ATOM 0 HG2 LYS A 33 -5.244 20.803 4.848 1.00 63.41 H new ATOM 0 HG3 LYS A 33 -4.669 21.467 6.364 1.00 63.41 H new ATOM 0 HD2 LYS A 33 -4.732 23.191 3.871 1.00 51.51 H new ATOM 0 HD3 LYS A 33 -6.187 22.938 4.816 1.00 51.51 H new ATOM 0 HE2 LYS A 33 -4.799 23.637 6.886 1.00 43.22 H new ATOM 0 HE3 LYS A 33 -3.556 24.152 5.764 1.00 43.22 H new ATOM 0 HZ1 LYS A 33 -4.999 25.967 6.366 1.00 43.21 H new ATOM 0 HZ2 LYS A 33 -5.154 25.622 4.711 1.00 43.21 H new ATOM 0 HZ3 LYS A 33 -6.359 25.123 5.798 1.00 43.21 H new ATOM 542 N GLY A 34 -1.652 21.494 8.264 1.00 62.23 N ATOM 543 CA GLY A 34 -1.253 22.403 9.336 1.00 43.33 C ATOM 544 C GLY A 34 0.242 22.349 9.644 1.00 1.12 C ATOM 545 O GLY A 34 0.643 22.760 10.737 1.00 35.04 O ATOM 0 H GLY A 34 -1.795 20.537 8.586 1.00 62.23 H new ATOM 0 HA2 GLY A 34 -1.524 23.422 9.060 1.00 43.33 H new ATOM 0 HA3 GLY A 34 -1.813 22.158 10.239 1.00 43.33 H new ATOM 549 N LEU A 35 1.059 21.784 8.750 1.00 20.30 N ATOM 550 CA LEU A 35 2.450 21.415 9.014 1.00 75.01 C ATOM 551 C LEU A 35 3.359 22.311 8.180 1.00 50.32 C ATOM 552 O LEU A 35 3.840 23.332 8.665 1.00 62.14 O ATOM 553 CB LEU A 35 2.676 19.921 8.698 1.00 30.55 C ATOM 554 CG LEU A 35 2.374 18.942 9.844 1.00 75.10 C ATOM 555 CD1 LEU A 35 0.953 19.052 10.400 1.00 74.41 C ATOM 556 CD2 LEU A 35 2.596 17.517 9.323 1.00 10.10 C ATOM 0 H LEU A 35 0.762 21.566 7.799 1.00 20.30 H new ATOM 0 HA LEU A 35 2.685 21.560 10.068 1.00 75.01 H new ATOM 0 HB2 LEU A 35 2.056 19.652 7.843 1.00 30.55 H new ATOM 0 HB3 LEU A 35 3.714 19.786 8.394 1.00 30.55 H new ATOM 0 HG LEU A 35 3.044 19.193 10.667 1.00 75.10 H new ATOM 0 HD11 LEU A 35 0.820 18.329 11.204 1.00 74.41 H new ATOM 0 HD12 LEU A 35 0.790 20.058 10.786 1.00 74.41 H new ATOM 0 HD13 LEU A 35 0.235 18.848 9.606 1.00 74.41 H new ATOM 0 HD21 LEU A 35 2.388 16.802 10.119 1.00 10.10 H new ATOM 0 HD22 LEU A 35 1.928 17.329 8.482 1.00 10.10 H new ATOM 0 HD23 LEU A 35 3.630 17.406 8.997 1.00 10.10 H new ATOM 568 N SER A 36 3.603 21.928 6.928 1.00 13.30 N ATOM 569 CA SER A 36 4.315 22.681 5.923 1.00 21.20 C ATOM 570 C SER A 36 4.210 21.908 4.614 1.00 65.31 C ATOM 571 O SER A 36 3.835 20.733 4.598 1.00 60.15 O ATOM 572 CB SER A 36 5.792 22.843 6.308 1.00 50.44 C ATOM 573 OG SER A 36 6.293 24.045 5.779 1.00 62.23 O ATOM 0 H SER A 36 3.284 21.025 6.576 1.00 13.30 H new ATOM 0 HA SER A 36 3.883 23.677 5.828 1.00 21.20 H new ATOM 0 HB2 SER A 36 5.897 22.841 7.393 1.00 50.44 H new ATOM 0 HB3 SER A 36 6.370 22.000 5.930 1.00 50.44 H new ATOM 0 HG SER A 36 7.235 24.145 6.029 1.00 62.23 H new ATOM 579 N GLU A 37 4.619 22.558 3.532 1.00 43.12 N ATOM 580 CA GLU A 37 4.611 21.984 2.196 1.00 23.33 C ATOM 581 C GLU A 37 5.714 20.923 2.117 1.00 0.42 C ATOM 582 O GLU A 37 5.463 19.798 1.689 1.00 53.05 O ATOM 583 CB GLU A 37 4.801 23.088 1.141 1.00 4.24 C ATOM 584 CG GLU A 37 3.633 24.089 1.040 1.00 51.34 C ATOM 585 CD GLU A 37 3.437 24.951 2.297 1.00 10.03 C ATOM 586 OE1 GLU A 37 4.398 25.634 2.734 1.00 20.55 O ATOM 587 OE2 GLU A 37 2.325 24.937 2.874 1.00 32.52 O1- ATOM 0 H GLU A 37 4.971 23.515 3.560 1.00 43.12 H new ATOM 0 HA GLU A 37 3.652 21.509 1.991 1.00 23.33 H new ATOM 0 HB2 GLU A 37 5.714 23.638 1.370 1.00 4.24 H new ATOM 0 HB3 GLU A 37 4.946 22.620 0.167 1.00 4.24 H new ATOM 0 HG2 GLU A 37 3.803 24.744 0.186 1.00 51.34 H new ATOM 0 HG3 GLU A 37 2.713 23.539 0.842 1.00 51.34 H new ATOM 594 N ARG A 38 6.932 21.248 2.577 1.00 21.15 N ATOM 595 CA ARG A 38 8.054 20.303 2.580 1.00 61.30 C ATOM 596 C ARG A 38 7.715 19.088 3.439 1.00 25.54 C ATOM 597 O ARG A 38 8.018 17.953 3.071 1.00 2.34 O ATOM 598 CB ARG A 38 9.312 20.997 3.129 1.00 12.35 C ATOM 599 CG ARG A 38 10.623 20.278 2.785 1.00 63.40 C ATOM 600 CD ARG A 38 11.092 20.682 1.383 1.00 71.42 C ATOM 601 NE ARG A 38 12.400 20.098 1.065 1.00 64.41 N ATOM 602 CZ ARG A 38 12.975 20.086 -0.140 1.00 71.50 C ATOM 603 NH1 ARG A 38 12.434 20.731 -1.171 1.00 14.30 N1+ ATOM 604 NH2 ARG A 38 14.110 19.422 -0.299 1.00 51.23 N ATOM 0 H ARG A 38 7.164 22.167 2.954 1.00 21.15 H new ATOM 0 HA ARG A 38 8.242 19.970 1.559 1.00 61.30 H new ATOM 0 HB2 ARG A 38 9.354 22.013 2.737 1.00 12.35 H new ATOM 0 HB3 ARG A 38 9.227 21.076 4.213 1.00 12.35 H new ATOM 0 HG2 ARG A 38 11.388 20.529 3.519 1.00 63.40 H new ATOM 0 HG3 ARG A 38 10.478 19.199 2.832 1.00 63.40 H new ATOM 0 HD2 ARG A 38 10.358 20.358 0.645 1.00 71.42 H new ATOM 0 HD3 ARG A 38 11.152 21.768 1.317 1.00 71.42 H new ATOM 0 HE ARG A 38 12.915 19.663 1.831 1.00 64.41 H new ATOM 0 HH11 ARG A 38 11.563 21.248 -1.049 1.00 14.30 H new ATOM 0 HH12 ARG A 38 12.890 20.709 -2.083 1.00 14.30 H new ATOM 0 HH21 ARG A 38 14.529 18.932 0.491 1.00 51.23 H new ATOM 0 HH22 ARG A 38 14.565 19.401 -1.212 1.00 51.23 H new ATOM 618 N GLU A 39 7.099 19.359 4.588 1.00 34.32 N ATOM 619 CA GLU A 39 6.729 18.371 5.579 1.00 22.23 C ATOM 620 C GLU A 39 5.731 17.406 4.970 1.00 4.10 C ATOM 621 O GLU A 39 5.953 16.209 5.059 1.00 34.05 O ATOM 622 CB GLU A 39 6.135 19.046 6.821 1.00 71.25 C ATOM 623 CG GLU A 39 7.161 19.896 7.569 1.00 31.04 C ATOM 624 CD GLU A 39 8.231 19.027 8.236 1.00 75.22 C ATOM 625 OE1 GLU A 39 7.979 18.504 9.347 1.00 14.54 O1- ATOM 626 OE2 GLU A 39 9.323 18.845 7.654 1.00 73.33 O ATOM 0 H GLU A 39 6.838 20.308 4.856 1.00 34.32 H new ATOM 0 HA GLU A 39 7.619 17.823 5.890 1.00 22.23 H new ATOM 0 HB2 GLU A 39 5.295 19.674 6.523 1.00 71.25 H new ATOM 0 HB3 GLU A 39 5.741 18.283 7.492 1.00 71.25 H new ATOM 0 HG2 GLU A 39 7.635 20.590 6.875 1.00 31.04 H new ATOM 0 HG3 GLU A 39 6.655 20.497 8.325 1.00 31.04 H new ATOM 633 N GLN A 40 4.657 17.888 4.337 1.00 75.44 N ATOM 634 CA GLN A 40 3.682 16.995 3.731 1.00 33.21 C ATOM 635 C GLN A 40 4.318 16.120 2.653 1.00 45.12 C ATOM 636 O GLN A 40 3.954 14.948 2.556 1.00 73.12 O ATOM 637 CB GLN A 40 2.505 17.797 3.163 1.00 44.22 C ATOM 638 CG GLN A 40 1.513 18.201 4.262 1.00 34.02 C ATOM 639 CD GLN A 40 0.884 16.968 4.911 1.00 3.44 C ATOM 640 OE1 GLN A 40 1.032 16.804 6.216 1.00 24.20 O flip ATOM 641 NE2 GLN A 40 0.308 16.119 4.235 1.00 2.34 N flip ATOM 0 H GLN A 40 4.448 18.881 4.235 1.00 75.44 H new ATOM 0 HA GLN A 40 3.306 16.330 4.509 1.00 33.21 H new ATOM 0 HB2 GLN A 40 2.880 18.691 2.664 1.00 44.22 H new ATOM 0 HB3 GLN A 40 1.990 17.203 2.408 1.00 44.22 H new ATOM 0 HG2 GLN A 40 2.025 18.794 5.020 1.00 34.02 H new ATOM 0 HG3 GLN A 40 0.732 18.832 3.838 1.00 34.02 H new ATOM 0 HE21 GLN A 40 0.199 16.255 3.230 1.00 2.34 H new ATOM 0 HE22 GLN A 40 -0.061 15.278 4.679 1.00 2.34 H new ATOM 650 N LEU A 41 5.264 16.648 1.876 1.00 41.12 N ATOM 651 CA LEU A 41 5.938 15.894 0.831 1.00 15.34 C ATOM 652 C LEU A 41 6.690 14.717 1.462 1.00 23.34 C ATOM 653 O LEU A 41 6.480 13.570 1.070 1.00 52.42 O ATOM 654 CB LEU A 41 6.846 16.837 0.015 1.00 21.03 C ATOM 655 CG LEU A 41 6.945 16.532 -1.495 1.00 0.11 C ATOM 656 CD1 LEU A 41 7.438 15.114 -1.772 1.00 22.31 C ATOM 657 CD2 LEU A 41 5.619 16.743 -2.236 1.00 65.33 C ATOM 0 H LEU A 41 5.582 17.614 1.958 1.00 41.12 H new ATOM 0 HA LEU A 41 5.219 15.472 0.129 1.00 15.34 H new ATOM 0 HB2 LEU A 41 6.482 17.857 0.138 1.00 21.03 H new ATOM 0 HB3 LEU A 41 7.849 16.803 0.440 1.00 21.03 H new ATOM 0 HG LEU A 41 7.675 17.248 -1.873 1.00 0.11 H new ATOM 0 HD11 LEU A 41 7.490 14.951 -2.848 1.00 22.31 H new ATOM 0 HD12 LEU A 41 8.429 14.982 -1.337 1.00 22.31 H new ATOM 0 HD13 LEU A 41 6.748 14.396 -1.329 1.00 22.31 H new ATOM 0 HD21 LEU A 41 5.752 16.513 -3.293 1.00 65.33 H new ATOM 0 HD22 LEU A 41 4.858 16.086 -1.815 1.00 65.33 H new ATOM 0 HD23 LEU A 41 5.303 17.780 -2.128 1.00 65.33 H new ATOM 669 N GLU A 42 7.533 14.984 2.464 1.00 33.24 N ATOM 670 CA GLU A 42 8.227 13.963 3.250 1.00 33.03 C ATOM 671 C GLU A 42 7.217 12.982 3.849 1.00 40.42 C ATOM 672 O GLU A 42 7.356 11.772 3.653 1.00 21.43 O ATOM 673 CB GLU A 42 9.067 14.665 4.340 1.00 30.51 C ATOM 674 CG GLU A 42 9.722 13.741 5.386 1.00 14.32 C ATOM 675 CD GLU A 42 11.112 13.243 4.985 1.00 3.02 C ATOM 676 OE1 GLU A 42 11.250 12.446 4.026 1.00 44.20 O ATOM 677 OE2 GLU A 42 12.113 13.671 5.609 1.00 2.14 O1- ATOM 0 H GLU A 42 7.756 15.936 2.756 1.00 33.24 H new ATOM 0 HA GLU A 42 8.897 13.383 2.615 1.00 33.03 H new ATOM 0 HB2 GLU A 42 9.852 15.242 3.851 1.00 30.51 H new ATOM 0 HB3 GLU A 42 8.427 15.376 4.862 1.00 30.51 H new ATOM 0 HG2 GLU A 42 9.797 14.275 6.333 1.00 14.32 H new ATOM 0 HG3 GLU A 42 9.073 12.882 5.555 1.00 14.32 H new ATOM 684 N HIS A 43 6.212 13.495 4.559 1.00 44.33 N ATOM 685 CA HIS A 43 5.272 12.713 5.336 1.00 44.01 C ATOM 686 C HIS A 43 4.547 11.711 4.452 1.00 54.41 C ATOM 687 O HIS A 43 4.441 10.538 4.810 1.00 14.03 O ATOM 688 CB HIS A 43 4.265 13.636 6.032 1.00 30.04 C ATOM 689 CG HIS A 43 3.657 12.978 7.233 1.00 15.00 C ATOM 690 ND1 HIS A 43 4.276 12.816 8.448 1.00 21.13 N ATOM 691 CD2 HIS A 43 2.421 12.407 7.305 1.00 25.41 C ATOM 692 CE1 HIS A 43 3.401 12.217 9.271 1.00 13.25 C ATOM 693 NE2 HIS A 43 2.265 11.929 8.612 1.00 71.41 N ATOM 0 H HIS A 43 6.031 14.498 4.605 1.00 44.33 H new ATOM 0 HA HIS A 43 5.826 12.161 6.095 1.00 44.01 H new ATOM 0 HB2 HIS A 43 4.763 14.558 6.334 1.00 30.04 H new ATOM 0 HB3 HIS A 43 3.478 13.913 5.330 1.00 30.04 H new ATOM 0 HD2 HIS A 43 1.699 12.337 6.505 1.00 25.41 H new ATOM 0 HE1 HIS A 43 3.583 11.998 10.313 1.00 13.25 H new ATOM 0 HE2 HIS A 43 1.446 11.453 8.991 1.00 71.41 H new ATOM 701 N THR A 44 4.074 12.161 3.289 1.00 62.13 N ATOM 702 CA THR A 44 3.388 11.308 2.337 1.00 71.14 C ATOM 703 C THR A 44 4.323 10.179 1.903 1.00 32.51 C ATOM 704 O THR A 44 3.895 9.024 1.895 1.00 73.14 O ATOM 705 CB THR A 44 2.923 12.130 1.121 1.00 22.00 C ATOM 706 OG1 THR A 44 2.219 13.304 1.478 1.00 22.10 O ATOM 707 CG2 THR A 44 1.978 11.318 0.234 1.00 62.22 C ATOM 0 H THR A 44 4.160 13.131 2.986 1.00 62.13 H new ATOM 0 HA THR A 44 2.505 10.875 2.808 1.00 71.14 H new ATOM 0 HB THR A 44 3.842 12.395 0.599 1.00 22.00 H new ATOM 0 HG1 THR A 44 2.854 14.038 1.615 1.00 22.10 H new ATOM 0 HG21 THR A 44 1.666 11.924 -0.616 1.00 62.22 H new ATOM 0 HG22 THR A 44 2.492 10.426 -0.125 1.00 62.22 H new ATOM 0 HG23 THR A 44 1.101 11.024 0.810 1.00 62.22 H new ATOM 715 N ARG A 45 5.589 10.477 1.563 1.00 24.01 N ATOM 716 CA ARG A 45 6.504 9.426 1.125 1.00 72.21 C ATOM 717 C ARG A 45 6.728 8.430 2.259 1.00 64.44 C ATOM 718 O ARG A 45 6.535 7.234 2.038 1.00 71.53 O ATOM 719 CB ARG A 45 7.827 9.992 0.574 1.00 64.22 C ATOM 720 CG ARG A 45 7.736 10.367 -0.917 1.00 11.44 C ATOM 721 CD ARG A 45 7.095 11.728 -1.184 1.00 54.04 C ATOM 722 NE ARG A 45 6.730 11.922 -2.602 1.00 4.24 N ATOM 723 CZ ARG A 45 7.561 12.088 -3.640 1.00 42.41 C ATOM 724 NH1 ARG A 45 8.884 12.072 -3.480 1.00 25.00 N1+ ATOM 725 NH2 ARG A 45 7.061 12.269 -4.857 1.00 0.40 N ATOM 0 H ARG A 45 5.989 11.415 1.584 1.00 24.01 H new ATOM 0 HA ARG A 45 6.043 8.898 0.291 1.00 72.21 H new ATOM 0 HB2 ARG A 45 8.108 10.874 1.150 1.00 64.22 H new ATOM 0 HB3 ARG A 45 8.618 9.255 0.712 1.00 64.22 H new ATOM 0 HG2 ARG A 45 8.739 10.361 -1.343 1.00 11.44 H new ATOM 0 HG3 ARG A 45 7.163 9.600 -1.438 1.00 11.44 H new ATOM 0 HD2 ARG A 45 6.203 11.831 -0.567 1.00 54.04 H new ATOM 0 HD3 ARG A 45 7.785 12.515 -0.881 1.00 54.04 H new ATOM 0 HE ARG A 45 5.733 11.931 -2.815 1.00 4.24 H new ATOM 0 HH11 ARG A 45 9.284 11.931 -2.552 1.00 25.00 H new ATOM 0 HH12 ARG A 45 9.497 12.201 -4.285 1.00 25.00 H new ATOM 0 HH21 ARG A 45 6.051 12.281 -4.997 1.00 0.40 H new ATOM 0 HH22 ARG A 45 7.687 12.396 -5.652 1.00 0.40 H new ATOM 739 N GLN A 46 7.069 8.919 3.454 1.00 54.25 N ATOM 740 CA GLN A 46 7.292 8.135 4.669 1.00 14.35 C ATOM 741 C GLN A 46 6.112 7.218 4.990 1.00 34.32 C ATOM 742 O GLN A 46 6.307 6.117 5.500 1.00 63.33 O ATOM 743 CB GLN A 46 7.507 9.089 5.858 1.00 1.03 C ATOM 744 CG GLN A 46 8.890 9.747 5.885 1.00 71.03 C ATOM 745 CD GLN A 46 9.905 8.888 6.639 1.00 64.21 C ATOM 746 OE1 GLN A 46 10.238 7.777 6.225 1.00 2.51 O ATOM 747 NE2 GLN A 46 10.426 9.375 7.747 1.00 72.22 N ATOM 0 H GLN A 46 7.203 9.919 3.607 1.00 54.25 H new ATOM 0 HA GLN A 46 8.171 7.513 4.499 1.00 14.35 H new ATOM 0 HB2 GLN A 46 6.745 9.868 5.828 1.00 1.03 H new ATOM 0 HB3 GLN A 46 7.361 8.536 6.786 1.00 1.03 H new ATOM 0 HG2 GLN A 46 9.237 9.910 4.864 1.00 71.03 H new ATOM 0 HG3 GLN A 46 8.819 10.727 6.357 1.00 71.03 H new ATOM 0 HE21 GLN A 46 10.143 10.296 8.081 1.00 72.22 H new ATOM 0 HE22 GLN A 46 11.112 8.831 8.270 1.00 72.22 H new ATOM 756 N CYS A 47 4.885 7.675 4.755 1.00 43.24 N ATOM 757 CA CYS A 47 3.680 6.910 4.987 1.00 44.42 C ATOM 758 C CYS A 47 3.507 5.846 3.900 1.00 2.22 C ATOM 759 O CYS A 47 3.372 4.660 4.214 1.00 63.24 O ATOM 760 CB CYS A 47 2.525 7.909 5.039 1.00 3.33 C ATOM 761 SG CYS A 47 2.571 8.778 6.636 1.00 22.35 S ATOM 0 H CYS A 47 4.705 8.610 4.390 1.00 43.24 H new ATOM 0 HA CYS A 47 3.720 6.361 5.928 1.00 44.42 H new ATOM 0 HB2 CYS A 47 2.606 8.622 4.219 1.00 3.33 H new ATOM 0 HB3 CYS A 47 1.573 7.392 4.918 1.00 3.33 H new ATOM 0 HG CYS A 47 3.338 9.823 6.539 1.00 22.35 H new ATOM 767 N LEU A 48 3.523 6.265 2.631 1.00 4.13 N ATOM 768 CA LEU A 48 3.244 5.430 1.467 1.00 3.12 C ATOM 769 C LEU A 48 4.201 4.240 1.425 1.00 50.02 C ATOM 770 O LEU A 48 3.727 3.105 1.334 1.00 33.14 O ATOM 771 CB LEU A 48 3.288 6.290 0.189 1.00 72.14 C ATOM 772 CG LEU A 48 2.566 5.702 -1.042 1.00 60.44 C ATOM 773 CD1 LEU A 48 2.548 6.772 -2.144 1.00 73.51 C ATOM 774 CD2 LEU A 48 3.192 4.411 -1.592 1.00 44.04 C ATOM 0 H LEU A 48 3.739 7.230 2.381 1.00 4.13 H new ATOM 0 HA LEU A 48 2.239 5.013 1.537 1.00 3.12 H new ATOM 0 HB2 LEU A 48 2.850 7.263 0.413 1.00 72.14 H new ATOM 0 HB3 LEU A 48 4.332 6.463 -0.074 1.00 72.14 H new ATOM 0 HG LEU A 48 1.562 5.426 -0.719 1.00 60.44 H new ATOM 0 HD11 LEU A 48 2.042 6.378 -3.025 1.00 73.51 H new ATOM 0 HD12 LEU A 48 2.018 7.655 -1.785 1.00 73.51 H new ATOM 0 HD13 LEU A 48 3.571 7.044 -2.404 1.00 73.51 H new ATOM 0 HD21 LEU A 48 2.621 4.069 -2.455 1.00 44.04 H new ATOM 0 HD22 LEU A 48 4.222 4.605 -1.892 1.00 44.04 H new ATOM 0 HD23 LEU A 48 3.178 3.642 -0.820 1.00 44.04 H new ATOM 786 N ILE A 49 5.521 4.464 1.547 1.00 4.15 N ATOM 787 CA ILE A 49 6.483 3.369 1.593 1.00 22.35 C ATOM 788 C ILE A 49 6.116 2.375 2.683 1.00 73.31 C ATOM 789 O ILE A 49 6.186 1.175 2.461 1.00 54.42 O ATOM 790 CB ILE A 49 7.956 3.824 1.738 1.00 2.24 C ATOM 791 CG1 ILE A 49 8.263 4.497 3.098 1.00 3.42 C ATOM 792 CG2 ILE A 49 8.343 4.695 0.532 1.00 45.11 C ATOM 793 CD1 ILE A 49 9.718 4.911 3.298 1.00 33.54 C ATOM 0 H ILE A 49 5.937 5.393 1.615 1.00 4.15 H new ATOM 0 HA ILE A 49 6.420 2.881 0.620 1.00 22.35 H new ATOM 0 HB ILE A 49 8.586 2.935 1.738 1.00 2.24 H new ATOM 0 HG12 ILE A 49 7.632 5.380 3.200 1.00 3.42 H new ATOM 0 HG13 ILE A 49 7.983 3.811 3.897 1.00 3.42 H new ATOM 0 HG21 ILE A 49 9.380 5.016 0.633 1.00 45.11 H new ATOM 0 HG22 ILE A 49 8.230 4.117 -0.385 1.00 45.11 H new ATOM 0 HG23 ILE A 49 7.694 5.570 0.492 1.00 45.11 H new ATOM 0 HD11 ILE A 49 9.833 5.373 4.279 1.00 33.54 H new ATOM 0 HD12 ILE A 49 10.359 4.032 3.233 1.00 33.54 H new ATOM 0 HD13 ILE A 49 10.003 5.625 2.525 1.00 33.54 H new ATOM 805 N LYS A 50 5.698 2.862 3.846 1.00 54.03 N ATOM 806 CA LYS A 50 5.539 2.017 5.004 1.00 10.45 C ATOM 807 C LYS A 50 4.277 1.168 4.888 1.00 65.14 C ATOM 808 O LYS A 50 4.266 0.036 5.371 1.00 21.01 O ATOM 809 CB LYS A 50 5.626 2.929 6.234 1.00 64.21 C ATOM 810 CG LYS A 50 5.974 2.168 7.508 1.00 11.34 C ATOM 811 CD LYS A 50 7.457 1.754 7.496 1.00 30.02 C ATOM 812 CE LYS A 50 8.291 2.564 8.484 1.00 53.21 C ATOM 813 NZ LYS A 50 7.975 2.220 9.879 1.00 51.25 N1+ ATOM 0 H LYS A 50 5.465 3.842 4.003 1.00 54.03 H new ATOM 0 HA LYS A 50 6.328 1.271 5.096 1.00 10.45 H new ATOM 0 HB2 LYS A 50 6.378 3.698 6.058 1.00 64.21 H new ATOM 0 HB3 LYS A 50 4.673 3.440 6.370 1.00 64.21 H new ATOM 0 HG2 LYS A 50 5.771 2.791 8.379 1.00 11.34 H new ATOM 0 HG3 LYS A 50 5.343 1.283 7.595 1.00 11.34 H new ATOM 0 HD2 LYS A 50 7.538 0.694 7.738 1.00 30.02 H new ATOM 0 HD3 LYS A 50 7.860 1.883 6.492 1.00 30.02 H new ATOM 0 HE2 LYS A 50 9.350 2.386 8.297 1.00 53.21 H new ATOM 0 HE3 LYS A 50 8.113 3.627 8.323 1.00 53.21 H new ATOM 0 HZ1 LYS A 50 8.682 2.647 10.511 1.00 51.25 H new ATOM 0 HZ2 LYS A 50 7.031 2.583 10.121 1.00 51.25 H new ATOM 0 HZ3 LYS A 50 7.988 1.186 9.993 1.00 51.25 H new ATOM 827 N ILE A 51 3.229 1.678 4.226 1.00 24.51 N ATOM 828 CA ILE A 51 2.080 0.867 3.819 1.00 1.44 C ATOM 829 C ILE A 51 2.610 -0.235 2.901 1.00 1.23 C ATOM 830 O ILE A 51 2.358 -1.412 3.147 1.00 42.41 O ATOM 831 CB ILE A 51 0.991 1.697 3.098 1.00 34.42 C ATOM 832 CG1 ILE A 51 0.486 2.874 3.950 1.00 72.01 C ATOM 833 CG2 ILE A 51 -0.207 0.809 2.707 1.00 64.43 C ATOM 834 CD1 ILE A 51 -0.295 3.894 3.119 1.00 62.13 C ATOM 0 H ILE A 51 3.157 2.660 3.960 1.00 24.51 H new ATOM 0 HA ILE A 51 1.599 0.452 4.705 1.00 1.44 H new ATOM 0 HB ILE A 51 1.461 2.103 2.202 1.00 34.42 H new ATOM 0 HG12 ILE A 51 -0.151 2.495 4.749 1.00 72.01 H new ATOM 0 HG13 ILE A 51 1.334 3.367 4.425 1.00 72.01 H new ATOM 0 HG21 ILE A 51 -0.959 1.415 2.202 1.00 64.43 H new ATOM 0 HG22 ILE A 51 0.130 0.017 2.038 1.00 64.43 H new ATOM 0 HG23 ILE A 51 -0.640 0.367 3.604 1.00 64.43 H new ATOM 0 HD11 ILE A 51 -0.632 4.707 3.763 1.00 62.13 H new ATOM 0 HD12 ILE A 51 0.349 4.294 2.336 1.00 62.13 H new ATOM 0 HD13 ILE A 51 -1.159 3.409 2.666 1.00 62.13 H new ATOM 846 N GLY A 52 3.327 0.153 1.842 1.00 60.25 N ATOM 847 CA GLY A 52 3.800 -0.761 0.818 1.00 12.12 C ATOM 848 C GLY A 52 4.669 -1.865 1.410 1.00 41.42 C ATOM 849 O GLY A 52 4.509 -3.028 1.034 1.00 1.12 O ATOM 0 H GLY A 52 3.594 1.123 1.677 1.00 60.25 H new ATOM 0 HA2 GLY A 52 2.948 -1.205 0.303 1.00 12.12 H new ATOM 0 HA3 GLY A 52 4.371 -0.208 0.072 1.00 12.12 H new ATOM 853 N ASP A 53 5.570 -1.530 2.329 1.00 15.43 N ATOM 854 CA ASP A 53 6.414 -2.487 3.033 1.00 23.03 C ATOM 855 C ASP A 53 5.544 -3.436 3.853 1.00 4.51 C ATOM 856 O ASP A 53 5.666 -4.647 3.671 1.00 64.45 O ATOM 857 CB ASP A 53 7.491 -1.797 3.892 1.00 51.04 C ATOM 858 CG ASP A 53 8.878 -1.887 3.244 1.00 41.21 C ATOM 859 OD1 ASP A 53 9.302 -3.015 2.886 1.00 2.34 O ATOM 860 OD2 ASP A 53 9.556 -0.839 3.109 1.00 74.02 O1- ATOM 0 H ASP A 53 5.736 -0.564 2.610 1.00 15.43 H new ATOM 0 HA ASP A 53 6.959 -3.072 2.292 1.00 23.03 H new ATOM 0 HB2 ASP A 53 7.225 -0.750 4.037 1.00 51.04 H new ATOM 0 HB3 ASP A 53 7.520 -2.259 4.879 1.00 51.04 H new ATOM 865 N HIS A 54 4.612 -2.925 4.673 1.00 4.14 N ATOM 866 CA HIS A 54 3.728 -3.784 5.463 1.00 61.14 C ATOM 867 C HIS A 54 2.859 -4.702 4.591 1.00 71.00 C ATOM 868 O HIS A 54 2.555 -5.813 5.033 1.00 13.33 O ATOM 869 CB HIS A 54 2.843 -2.959 6.410 1.00 31.12 C ATOM 870 CG HIS A 54 3.544 -2.523 7.676 1.00 71.42 C ATOM 871 ND1 HIS A 54 4.456 -1.501 7.783 1.00 41.41 N ATOM 872 CD2 HIS A 54 3.358 -3.041 8.933 1.00 41.53 C ATOM 873 CE1 HIS A 54 4.823 -1.413 9.073 1.00 33.05 C ATOM 874 NE2 HIS A 54 4.163 -2.318 9.819 1.00 52.53 N ATOM 0 H HIS A 54 4.455 -1.926 4.803 1.00 4.14 H new ATOM 0 HA HIS A 54 4.381 -4.422 6.059 1.00 61.14 H new ATOM 0 HB2 HIS A 54 2.486 -2.075 5.881 1.00 31.12 H new ATOM 0 HB3 HIS A 54 1.965 -3.547 6.676 1.00 31.12 H new ATOM 0 HD1 HIS A 54 4.794 -0.914 7.020 1.00 41.41 H new ATOM 0 HD2 HIS A 54 2.706 -3.862 9.192 1.00 41.53 H new ATOM 0 HE1 HIS A 54 5.548 -0.712 9.458 1.00 33.05 H new ATOM 882 N ILE A 55 2.467 -4.277 3.380 1.00 14.30 N ATOM 883 CA ILE A 55 1.813 -5.135 2.396 1.00 11.25 C ATOM 884 C ILE A 55 2.789 -6.251 2.016 1.00 40.53 C ATOM 885 O ILE A 55 2.423 -7.421 2.109 1.00 21.05 O ATOM 886 CB ILE A 55 1.302 -4.322 1.180 1.00 51.10 C ATOM 887 CG1 ILE A 55 0.144 -3.381 1.562 1.00 44.42 C ATOM 888 CG2 ILE A 55 0.835 -5.205 0.008 1.00 13.04 C ATOM 889 CD1 ILE A 55 -0.261 -2.449 0.414 1.00 63.25 C ATOM 0 H ILE A 55 2.599 -3.318 3.059 1.00 14.30 H new ATOM 0 HA ILE A 55 0.918 -5.589 2.821 1.00 11.25 H new ATOM 0 HB ILE A 55 2.166 -3.742 0.856 1.00 51.10 H new ATOM 0 HG12 ILE A 55 -0.718 -3.976 1.864 1.00 44.42 H new ATOM 0 HG13 ILE A 55 0.436 -2.783 2.425 1.00 44.42 H new ATOM 0 HG21 ILE A 55 0.490 -4.572 -0.810 1.00 13.04 H new ATOM 0 HG22 ILE A 55 1.665 -5.822 -0.336 1.00 13.04 H new ATOM 0 HG23 ILE A 55 0.019 -5.847 0.339 1.00 13.04 H new ATOM 0 HD11 ILE A 55 -1.081 -1.808 0.738 1.00 63.25 H new ATOM 0 HD12 ILE A 55 0.591 -1.832 0.128 1.00 63.25 H new ATOM 0 HD13 ILE A 55 -0.581 -3.044 -0.442 1.00 63.25 H new ATOM 901 N THR A 56 4.006 -5.912 1.584 1.00 5.22 N ATOM 902 CA THR A 56 5.007 -6.878 1.128 1.00 13.14 C ATOM 903 C THR A 56 5.231 -7.952 2.200 1.00 44.41 C ATOM 904 O THR A 56 5.122 -9.145 1.914 1.00 3.10 O ATOM 905 CB THR A 56 6.327 -6.166 0.749 1.00 23.42 C ATOM 906 OG1 THR A 56 6.079 -4.958 0.051 1.00 70.12 O ATOM 907 CG2 THR A 56 7.170 -7.033 -0.187 1.00 44.22 C ATOM 0 H THR A 56 4.328 -4.945 1.541 1.00 5.22 H new ATOM 0 HA THR A 56 4.636 -7.371 0.229 1.00 13.14 H new ATOM 0 HB THR A 56 6.848 -5.975 1.687 1.00 23.42 H new ATOM 0 HG1 THR A 56 5.840 -4.254 0.690 1.00 70.12 H new ATOM 0 HG21 THR A 56 8.092 -6.508 -0.437 1.00 44.22 H new ATOM 0 HG22 THR A 56 7.411 -7.974 0.307 1.00 44.22 H new ATOM 0 HG23 THR A 56 6.609 -7.236 -1.099 1.00 44.22 H new ATOM 915 N GLU A 57 5.476 -7.518 3.434 1.00 33.02 N ATOM 916 CA GLU A 57 5.787 -8.366 4.573 1.00 24.11 C ATOM 917 C GLU A 57 4.603 -9.237 5.006 1.00 32.24 C ATOM 918 O GLU A 57 4.796 -10.201 5.743 1.00 3.40 O ATOM 919 CB GLU A 57 6.173 -7.463 5.745 1.00 61.11 C ATOM 920 CG GLU A 57 7.525 -6.752 5.594 1.00 73.54 C ATOM 921 CD GLU A 57 7.763 -5.779 6.754 1.00 61.31 C ATOM 922 OE1 GLU A 57 7.465 -6.148 7.919 1.00 1.40 O ATOM 923 OE2 GLU A 57 8.282 -4.661 6.523 1.00 10.24 O1- ATOM 0 H GLU A 57 5.462 -6.527 3.673 1.00 33.02 H new ATOM 0 HA GLU A 57 6.597 -9.034 4.280 1.00 24.11 H new ATOM 0 HB2 GLU A 57 5.396 -6.710 5.876 1.00 61.11 H new ATOM 0 HB3 GLU A 57 6.194 -8.062 6.655 1.00 61.11 H new ATOM 0 HG2 GLU A 57 8.327 -7.490 5.562 1.00 73.54 H new ATOM 0 HG3 GLU A 57 7.552 -6.211 4.648 1.00 73.54 H new ATOM 930 N CYS A 58 3.373 -8.895 4.615 1.00 11.34 N ATOM 931 CA CYS A 58 2.206 -9.734 4.843 1.00 0.31 C ATOM 932 C CYS A 58 2.050 -10.751 3.724 1.00 73.23 C ATOM 933 O CYS A 58 1.722 -11.901 3.971 1.00 13.34 O ATOM 934 CB CYS A 58 0.959 -8.857 4.910 1.00 31.54 C ATOM 935 SG CYS A 58 0.723 -8.400 6.644 1.00 43.24 S ATOM 0 H CYS A 58 3.163 -8.023 4.129 1.00 11.34 H new ATOM 0 HA CYS A 58 2.337 -10.268 5.784 1.00 0.31 H new ATOM 0 HB2 CYS A 58 1.079 -7.968 4.290 1.00 31.54 H new ATOM 0 HB3 CYS A 58 0.089 -9.394 4.531 1.00 31.54 H new ATOM 0 HG CYS A 58 0.150 -7.235 6.712 1.00 43.24 H new ATOM 941 N LEU A 59 2.264 -10.341 2.479 1.00 64.12 N ATOM 942 CA LEU A 59 2.177 -11.251 1.343 1.00 53.20 C ATOM 943 C LEU A 59 3.264 -12.323 1.432 1.00 72.32 C ATOM 944 O LEU A 59 3.037 -13.428 0.962 1.00 72.00 O ATOM 945 CB LEU A 59 2.315 -10.491 0.020 1.00 14.43 C ATOM 946 CG LEU A 59 1.258 -9.397 -0.179 1.00 53.24 C ATOM 947 CD1 LEU A 59 1.739 -8.371 -1.205 1.00 71.42 C ATOM 948 CD2 LEU A 59 -0.055 -10.034 -0.611 1.00 3.53 C ATOM 0 H LEU A 59 2.500 -9.380 2.230 1.00 64.12 H new ATOM 0 HA LEU A 59 1.197 -11.728 1.373 1.00 53.20 H new ATOM 0 HB2 LEU A 59 3.306 -10.039 -0.027 1.00 14.43 H new ATOM 0 HB3 LEU A 59 2.249 -11.201 -0.805 1.00 14.43 H new ATOM 0 HG LEU A 59 1.097 -8.872 0.762 1.00 53.24 H new ATOM 0 HD11 LEU A 59 0.978 -7.602 -1.335 1.00 71.42 H new ATOM 0 HD12 LEU A 59 2.663 -7.912 -0.854 1.00 71.42 H new ATOM 0 HD13 LEU A 59 1.920 -8.867 -2.159 1.00 71.42 H new ATOM 0 HD21 LEU A 59 -0.807 -9.258 -0.753 1.00 3.53 H new ATOM 0 HD22 LEU A 59 0.092 -10.572 -1.548 1.00 3.53 H new ATOM 0 HD23 LEU A 59 -0.392 -10.730 0.158 1.00 3.53 H new ATOM 960 N LYS A 60 4.425 -12.024 2.029 1.00 42.43 N ATOM 961 CA LYS A 60 5.480 -13.007 2.296 1.00 35.12 C ATOM 962 C LYS A 60 5.039 -14.117 3.255 1.00 40.54 C ATOM 963 O LYS A 60 5.750 -15.125 3.343 1.00 41.41 O ATOM 964 CB LYS A 60 6.725 -12.300 2.870 1.00 54.12 C ATOM 965 CG LYS A 60 7.863 -12.116 1.856 1.00 34.15 C ATOM 966 CD LYS A 60 7.609 -11.001 0.838 1.00 11.14 C ATOM 967 CE LYS A 60 8.796 -10.853 -0.122 1.00 52.11 C ATOM 968 NZ LYS A 60 9.999 -10.318 0.549 1.00 72.35 N1+ ATOM 0 H LYS A 60 4.660 -11.082 2.343 1.00 42.43 H new ATOM 0 HA LYS A 60 5.714 -13.479 1.342 1.00 35.12 H new ATOM 0 HB2 LYS A 60 6.431 -11.322 3.252 1.00 54.12 H new ATOM 0 HB3 LYS A 60 7.097 -12.875 3.718 1.00 54.12 H new ATOM 0 HG2 LYS A 60 8.786 -11.900 2.395 1.00 34.15 H new ATOM 0 HG3 LYS A 60 8.017 -13.054 1.323 1.00 34.15 H new ATOM 0 HD2 LYS A 60 6.704 -11.220 0.272 1.00 11.14 H new ATOM 0 HD3 LYS A 60 7.439 -10.059 1.360 1.00 11.14 H new ATOM 0 HE2 LYS A 60 9.029 -11.824 -0.560 1.00 52.11 H new ATOM 0 HE3 LYS A 60 8.516 -10.192 -0.942 1.00 52.11 H new ATOM 0 HZ1 LYS A 60 10.716 -10.077 -0.165 1.00 72.35 H new ATOM 0 HZ2 LYS A 60 9.746 -9.465 1.087 1.00 72.35 H new ATOM 0 HZ3 LYS A 60 10.383 -11.035 1.197 1.00 72.35 H new ATOM 982 N GLU A 61 3.920 -13.946 3.966 1.00 54.21 N ATOM 983 CA GLU A 61 3.356 -14.983 4.806 1.00 54.40 C ATOM 984 C GLU A 61 2.934 -16.157 3.944 1.00 62.01 C ATOM 985 O GLU A 61 3.247 -17.305 4.271 1.00 3.42 O ATOM 986 CB GLU A 61 2.155 -14.403 5.566 1.00 64.41 C ATOM 987 CG GLU A 61 1.758 -15.177 6.820 1.00 21.14 C ATOM 988 CD GLU A 61 1.080 -16.531 6.571 1.00 34.24 C ATOM 989 OE1 GLU A 61 0.043 -16.580 5.869 1.00 63.12 O1- ATOM 990 OE2 GLU A 61 1.554 -17.541 7.143 1.00 3.14 O ATOM 0 H GLU A 61 3.385 -13.077 3.968 1.00 54.21 H new ATOM 0 HA GLU A 61 4.095 -15.335 5.525 1.00 54.40 H new ATOM 0 HB2 GLU A 61 2.383 -13.375 5.847 1.00 64.41 H new ATOM 0 HB3 GLU A 61 1.299 -14.367 4.892 1.00 64.41 H new ATOM 0 HG2 GLU A 61 2.651 -15.342 7.422 1.00 21.14 H new ATOM 0 HG3 GLU A 61 1.085 -14.556 7.412 1.00 21.14 H new ATOM 997 N TYR A 62 2.214 -15.873 2.855 1.00 60.23 N ATOM 998 CA TYR A 62 1.595 -16.941 2.107 1.00 13.04 C ATOM 999 C TYR A 62 2.674 -17.678 1.327 1.00 13.02 C ATOM 1000 O TYR A 62 3.533 -17.070 0.681 1.00 51.53 O ATOM 1001 CB TYR A 62 0.473 -16.442 1.195 1.00 44.44 C ATOM 1002 CG TYR A 62 -0.475 -15.444 1.834 1.00 71.50 C ATOM 1003 CD1 TYR A 62 -1.283 -15.887 2.886 1.00 33.43 C ATOM 1004 CD2 TYR A 62 -0.542 -14.096 1.426 1.00 21.24 C ATOM 1005 CE1 TYR A 62 -2.205 -15.033 3.501 1.00 41.42 C ATOM 1006 CE2 TYR A 62 -1.445 -13.216 2.062 1.00 62.34 C ATOM 1007 CZ TYR A 62 -2.293 -13.688 3.097 1.00 11.34 C ATOM 1008 OH TYR A 62 -3.191 -12.875 3.726 1.00 10.34 O ATOM 0 H TYR A 62 2.055 -14.935 2.489 1.00 60.23 H new ATOM 0 HA TYR A 62 1.117 -17.629 2.805 1.00 13.04 H new ATOM 0 HB2 TYR A 62 0.919 -15.983 0.313 1.00 44.44 H new ATOM 0 HB3 TYR A 62 -0.104 -17.300 0.851 1.00 44.44 H new ATOM 0 HD1 TYR A 62 -1.194 -16.907 3.230 1.00 33.43 H new ATOM 0 HD2 TYR A 62 0.095 -13.738 0.630 1.00 21.24 H new ATOM 0 HE1 TYR A 62 -2.848 -15.406 4.285 1.00 41.42 H new ATOM 0 HE2 TYR A 62 -1.490 -12.180 1.760 1.00 62.34 H new ATOM 0 HH TYR A 62 -3.140 -11.974 3.344 1.00 10.34 H new ATOM 1018 N THR A 63 2.611 -18.999 1.372 1.00 43.11 N ATOM 1019 CA THR A 63 3.403 -19.875 0.528 1.00 35.33 C ATOM 1020 C THR A 63 2.823 -19.843 -0.886 1.00 12.01 C ATOM 1021 O THR A 63 3.522 -19.551 -1.860 1.00 41.13 O ATOM 1022 CB THR A 63 3.350 -21.285 1.148 1.00 2.33 C ATOM 1023 OG1 THR A 63 2.002 -21.628 1.422 1.00 32.45 O ATOM 1024 CG2 THR A 63 4.145 -21.288 2.450 1.00 31.03 C ATOM 0 H THR A 63 1.994 -19.501 2.010 1.00 43.11 H new ATOM 0 HA THR A 63 4.444 -19.560 0.464 1.00 35.33 H new ATOM 0 HB THR A 63 3.776 -22.009 0.453 1.00 2.33 H new ATOM 0 HG1 THR A 63 1.966 -22.525 1.815 1.00 32.45 H new ATOM 0 HG21 THR A 63 4.112 -22.283 2.894 1.00 31.03 H new ATOM 0 HG22 THR A 63 5.181 -21.017 2.245 1.00 31.03 H new ATOM 0 HG23 THR A 63 3.711 -20.567 3.143 1.00 31.03 H new ATOM 1032 N ASN A 64 1.533 -20.165 -0.981 1.00 22.12 N ATOM 1033 CA ASN A 64 0.928 -20.670 -2.200 1.00 20.34 C ATOM 1034 C ASN A 64 0.975 -19.622 -3.308 1.00 62.22 C ATOM 1035 O ASN A 64 0.774 -18.434 -3.032 1.00 24.00 O ATOM 1036 CB ASN A 64 -0.511 -21.124 -1.891 1.00 73.21 C ATOM 1037 CG ASN A 64 -0.767 -22.602 -2.152 1.00 21.22 C ATOM 1038 OD1 ASN A 64 0.161 -23.395 -2.349 1.00 61.02 O ATOM 1039 ND2 ASN A 64 -2.030 -22.999 -2.118 1.00 53.22 N ATOM 0 H ASN A 64 0.878 -20.080 -0.204 1.00 22.12 H new ATOM 0 HA ASN A 64 1.492 -21.528 -2.564 1.00 20.34 H new ATOM 0 HB2 ASN A 64 -0.732 -20.907 -0.846 1.00 73.21 H new ATOM 0 HB3 ASN A 64 -1.203 -20.535 -2.492 1.00 73.21 H new ATOM 0 HD21 ASN A 64 -2.259 -23.983 -2.256 1.00 53.22 H new ATOM 0 HD22 ASN A 64 -2.774 -22.321 -1.953 1.00 53.22 H new ATOM 1046 N PRO A 65 1.178 -20.036 -4.571 1.00 2.25 N ATOM 1047 CA PRO A 65 1.478 -19.095 -5.636 1.00 15.53 C ATOM 1048 C PRO A 65 0.243 -18.286 -6.002 1.00 14.03 C ATOM 1049 O PRO A 65 0.361 -17.116 -6.383 1.00 64.50 O ATOM 1050 CB PRO A 65 1.958 -19.952 -6.805 1.00 31.12 C ATOM 1051 CG PRO A 65 1.283 -21.305 -6.584 1.00 31.01 C ATOM 1052 CD PRO A 65 1.227 -21.407 -5.061 1.00 54.11 C ATOM 0 HA PRO A 65 2.235 -18.367 -5.343 1.00 15.53 H new ATOM 0 HB2 PRO A 65 1.671 -19.516 -7.762 1.00 31.12 H new ATOM 0 HB3 PRO A 65 3.044 -20.045 -6.810 1.00 31.12 H new ATOM 0 HG2 PRO A 65 0.289 -21.339 -7.029 1.00 31.01 H new ATOM 0 HG3 PRO A 65 1.857 -22.121 -7.024 1.00 31.01 H new ATOM 0 HD2 PRO A 65 0.350 -21.969 -4.739 1.00 54.11 H new ATOM 0 HD3 PRO A 65 2.101 -21.930 -4.672 1.00 54.11 H new ATOM 1060 N GLU A 66 -0.939 -18.889 -5.885 1.00 13.54 N ATOM 1061 CA GLU A 66 -2.174 -18.196 -6.174 1.00 32.01 C ATOM 1062 C GLU A 66 -2.542 -17.300 -5.008 1.00 34.31 C ATOM 1063 O GLU A 66 -3.041 -16.214 -5.266 1.00 2.21 O ATOM 1064 CB GLU A 66 -3.318 -19.159 -6.499 1.00 33.45 C ATOM 1065 CG GLU A 66 -2.880 -20.150 -7.583 1.00 24.12 C ATOM 1066 CD GLU A 66 -4.085 -20.799 -8.244 1.00 62.35 C ATOM 1067 OE1 GLU A 66 -4.605 -21.807 -7.714 1.00 0.13 O ATOM 1068 OE2 GLU A 66 -4.506 -20.268 -9.297 1.00 45.54 O1- ATOM 0 H GLU A 66 -1.058 -19.858 -5.591 1.00 13.54 H new ATOM 0 HA GLU A 66 -2.014 -17.587 -7.064 1.00 32.01 H new ATOM 0 HB2 GLU A 66 -3.615 -19.699 -5.600 1.00 33.45 H new ATOM 0 HB3 GLU A 66 -4.190 -18.599 -6.838 1.00 33.45 H new ATOM 0 HG2 GLU A 66 -2.283 -19.633 -8.334 1.00 24.12 H new ATOM 0 HG3 GLU A 66 -2.244 -20.918 -7.143 1.00 24.12 H new ATOM 1075 N GLN A 67 -2.252 -17.696 -3.762 1.00 33.41 N ATOM 1076 CA GLN A 67 -2.501 -16.885 -2.580 1.00 44.41 C ATOM 1077 C GLN A 67 -1.678 -15.609 -2.680 1.00 71.14 C ATOM 1078 O GLN A 67 -2.252 -14.519 -2.698 1.00 63.51 O ATOM 1079 CB GLN A 67 -2.136 -17.666 -1.310 1.00 53.35 C ATOM 1080 CG GLN A 67 -3.261 -17.744 -0.279 1.00 13.40 C ATOM 1081 CD GLN A 67 -2.920 -18.739 0.832 1.00 75.21 C ATOM 1082 OE1 GLN A 67 -2.564 -19.881 0.564 1.00 50.45 O ATOM 1083 NE2 GLN A 67 -2.997 -18.342 2.088 1.00 3.24 N ATOM 0 H GLN A 67 -1.833 -18.602 -3.552 1.00 33.41 H new ATOM 0 HA GLN A 67 -3.560 -16.631 -2.523 1.00 44.41 H new ATOM 0 HB2 GLN A 67 -1.844 -18.678 -1.590 1.00 53.35 H new ATOM 0 HB3 GLN A 67 -1.266 -17.200 -0.848 1.00 53.35 H new ATOM 0 HG2 GLN A 67 -3.433 -16.758 0.152 1.00 13.40 H new ATOM 0 HG3 GLN A 67 -4.187 -18.044 -0.769 1.00 13.40 H new ATOM 0 HE21 GLN A 67 -3.294 -17.391 2.305 1.00 3.24 H new ATOM 0 HE22 GLN A 67 -2.760 -18.987 2.842 1.00 3.24 H new ATOM 1092 N ILE A 68 -0.346 -15.728 -2.793 1.00 1.22 N ATOM 1093 CA ILE A 68 0.504 -14.557 -2.950 1.00 12.50 C ATOM 1094 C ILE A 68 0.031 -13.736 -4.156 1.00 71.12 C ATOM 1095 O ILE A 68 -0.085 -12.525 -4.019 1.00 55.41 O ATOM 1096 CB ILE A 68 2.017 -14.869 -2.993 1.00 33.42 C ATOM 1097 CG1 ILE A 68 2.493 -15.761 -4.145 1.00 13.11 C ATOM 1098 CG2 ILE A 68 2.497 -15.502 -1.696 1.00 13.44 C ATOM 1099 CD1 ILE A 68 3.024 -14.923 -5.307 1.00 33.44 C ATOM 0 H ILE A 68 0.154 -16.617 -2.778 1.00 1.22 H new ATOM 0 HA ILE A 68 0.393 -13.955 -2.048 1.00 12.50 H new ATOM 0 HB ILE A 68 2.454 -13.883 -3.153 1.00 33.42 H new ATOM 0 HG12 ILE A 68 3.275 -16.432 -3.790 1.00 13.11 H new ATOM 0 HG13 ILE A 68 1.669 -16.385 -4.490 1.00 13.11 H new ATOM 0 HG21 ILE A 68 3.565 -15.707 -1.765 1.00 13.44 H new ATOM 0 HG22 ILE A 68 2.311 -14.819 -0.867 1.00 13.44 H new ATOM 0 HG23 ILE A 68 1.959 -16.435 -1.525 1.00 13.44 H new ATOM 0 HD11 ILE A 68 3.355 -15.582 -6.110 1.00 33.44 H new ATOM 0 HD12 ILE A 68 2.233 -14.270 -5.676 1.00 33.44 H new ATOM 0 HD13 ILE A 68 3.864 -14.318 -4.965 1.00 33.44 H new ATOM 1111 N LYS A 69 -0.301 -14.350 -5.305 1.00 64.12 N ATOM 1112 CA LYS A 69 -0.715 -13.605 -6.499 1.00 12.30 C ATOM 1113 C LYS A 69 -2.017 -12.836 -6.286 1.00 53.31 C ATOM 1114 O LYS A 69 -2.138 -11.701 -6.757 1.00 62.25 O ATOM 1115 CB LYS A 69 -0.853 -14.580 -7.681 1.00 34.45 C ATOM 1116 CG LYS A 69 -1.261 -13.949 -9.019 1.00 41.45 C ATOM 1117 CD LYS A 69 -0.251 -12.900 -9.490 1.00 30.22 C ATOM 1118 CE LYS A 69 -0.591 -12.466 -10.913 1.00 41.34 C ATOM 1119 NZ LYS A 69 0.343 -11.434 -11.394 1.00 65.32 N1+ ATOM 0 H LYS A 69 -0.289 -15.362 -5.428 1.00 64.12 H new ATOM 0 HA LYS A 69 0.053 -12.862 -6.714 1.00 12.30 H new ATOM 0 HB2 LYS A 69 0.099 -15.094 -7.818 1.00 34.45 H new ATOM 0 HB3 LYS A 69 -1.590 -15.339 -7.418 1.00 34.45 H new ATOM 0 HG2 LYS A 69 -1.352 -14.729 -9.775 1.00 41.45 H new ATOM 0 HG3 LYS A 69 -2.243 -13.487 -8.917 1.00 41.45 H new ATOM 0 HD2 LYS A 69 -0.268 -12.039 -8.822 1.00 30.22 H new ATOM 0 HD3 LYS A 69 0.758 -13.311 -9.455 1.00 30.22 H new ATOM 0 HE2 LYS A 69 -0.556 -13.330 -11.577 1.00 41.34 H new ATOM 0 HE3 LYS A 69 -1.610 -12.081 -10.945 1.00 41.34 H new ATOM 0 HZ1 LYS A 69 0.087 -11.159 -12.364 1.00 65.32 H new ATOM 0 HZ2 LYS A 69 0.291 -10.602 -10.773 1.00 65.32 H new ATOM 0 HZ3 LYS A 69 1.312 -11.812 -11.386 1.00 65.32 H new ATOM 1133 N GLN A 70 -3.004 -13.454 -5.649 1.00 15.42 N ATOM 1134 CA GLN A 70 -4.325 -12.891 -5.457 1.00 72.22 C ATOM 1135 C GLN A 70 -4.220 -11.760 -4.437 1.00 73.44 C ATOM 1136 O GLN A 70 -4.567 -10.616 -4.748 1.00 2.02 O ATOM 1137 CB GLN A 70 -5.286 -14.021 -5.040 1.00 55.12 C ATOM 1138 CG GLN A 70 -6.765 -13.700 -5.268 1.00 63.14 C ATOM 1139 CD GLN A 70 -7.307 -12.637 -4.338 1.00 25.15 C ATOM 1140 OE1 GLN A 70 -8.020 -11.670 -4.882 1.00 54.22 O flip ATOM 1141 NE2 GLN A 70 -7.102 -12.656 -3.128 1.00 61.54 N flip ATOM 0 H GLN A 70 -2.900 -14.384 -5.243 1.00 15.42 H new ATOM 0 HA GLN A 70 -4.730 -12.459 -6.372 1.00 72.22 H new ATOM 0 HB2 GLN A 70 -5.031 -14.923 -5.596 1.00 55.12 H new ATOM 0 HB3 GLN A 70 -5.132 -14.243 -3.984 1.00 55.12 H new ATOM 0 HG2 GLN A 70 -6.902 -13.373 -6.299 1.00 63.14 H new ATOM 0 HG3 GLN A 70 -7.349 -14.612 -5.143 1.00 63.14 H new ATOM 0 HE21 GLN A 70 -6.549 -13.408 -2.716 1.00 61.54 H new ATOM 0 HE22 GLN A 70 -7.484 -11.920 -2.534 1.00 61.54 H new ATOM 1150 N TRP A 71 -3.681 -12.047 -3.248 1.00 63.41 N ATOM 1151 CA TRP A 71 -3.473 -11.060 -2.201 1.00 1.41 C ATOM 1152 C TRP A 71 -2.582 -9.914 -2.679 1.00 43.13 C ATOM 1153 O TRP A 71 -2.842 -8.766 -2.310 1.00 3.23 O ATOM 1154 CB TRP A 71 -2.926 -11.734 -0.941 1.00 34.40 C ATOM 1155 CG TRP A 71 -3.929 -12.568 -0.215 1.00 43.52 C ATOM 1156 CD1 TRP A 71 -3.883 -13.904 -0.024 1.00 51.30 C ATOM 1157 CD2 TRP A 71 -5.130 -12.111 0.467 1.00 15.24 C ATOM 1158 NE1 TRP A 71 -4.989 -14.310 0.695 1.00 63.04 N ATOM 1159 CE2 TRP A 71 -5.798 -13.241 1.020 1.00 61.24 C ATOM 1160 CE3 TRP A 71 -5.696 -10.842 0.696 1.00 64.35 C ATOM 1161 CZ2 TRP A 71 -6.999 -13.110 1.730 1.00 11.21 C ATOM 1162 CZ3 TRP A 71 -6.896 -10.699 1.411 1.00 70.25 C ATOM 1163 CH2 TRP A 71 -7.550 -11.832 1.920 1.00 10.30 C ATOM 0 H TRP A 71 -3.375 -12.985 -2.989 1.00 63.41 H new ATOM 0 HA TRP A 71 -4.435 -10.614 -1.948 1.00 1.41 H new ATOM 0 HB2 TRP A 71 -2.078 -12.361 -1.216 1.00 34.40 H new ATOM 0 HB3 TRP A 71 -2.549 -10.966 -0.265 1.00 34.40 H new ATOM 0 HD1 TRP A 71 -3.099 -14.556 -0.380 1.00 51.30 H new ATOM 0 HE1 TRP A 71 -5.183 -15.277 0.953 1.00 63.04 H new ATOM 0 HE3 TRP A 71 -5.198 -9.963 0.315 1.00 64.35 H new ATOM 0 HZ2 TRP A 71 -7.496 -13.983 2.127 1.00 11.21 H new ATOM 0 HZ3 TRP A 71 -7.316 -9.717 1.569 1.00 70.25 H new ATOM 0 HH2 TRP A 71 -8.479 -11.721 2.459 1.00 10.30 H new ATOM 1174 N ARG A 72 -1.600 -10.186 -3.554 1.00 1.43 N ATOM 1175 CA ARG A 72 -0.734 -9.165 -4.147 1.00 44.24 C ATOM 1176 C ARG A 72 -1.535 -8.043 -4.798 1.00 25.40 C ATOM 1177 O ARG A 72 -1.004 -6.944 -4.877 1.00 72.43 O ATOM 1178 CB ARG A 72 0.265 -9.765 -5.168 1.00 20.22 C ATOM 1179 CG ARG A 72 1.651 -10.033 -4.556 1.00 24.51 C ATOM 1180 CD ARG A 72 2.562 -10.859 -5.475 1.00 4.10 C ATOM 1181 NE ARG A 72 3.951 -10.857 -4.983 1.00 14.41 N ATOM 1182 CZ ARG A 72 5.049 -11.123 -5.700 1.00 35.32 C ATOM 1183 NH1 ARG A 72 4.971 -11.690 -6.899 1.00 54.04 N1+ ATOM 1184 NH2 ARG A 72 6.245 -10.837 -5.212 1.00 74.24 N ATOM 0 H ARG A 72 -1.386 -11.132 -3.870 1.00 1.43 H new ATOM 0 HA ARG A 72 -0.162 -8.742 -3.321 1.00 44.24 H new ATOM 0 HB2 ARG A 72 -0.140 -10.697 -5.562 1.00 20.22 H new ATOM 0 HB3 ARG A 72 0.371 -9.082 -6.011 1.00 20.22 H new ATOM 0 HG2 ARG A 72 2.134 -9.082 -4.334 1.00 24.51 H new ATOM 0 HG3 ARG A 72 1.529 -10.557 -3.608 1.00 24.51 H new ATOM 0 HD2 ARG A 72 2.194 -11.883 -5.532 1.00 4.10 H new ATOM 0 HD3 ARG A 72 2.530 -10.452 -6.486 1.00 4.10 H new ATOM 0 HE ARG A 72 4.089 -10.630 -3.998 1.00 14.41 H new ATOM 0 HH11 ARG A 72 4.061 -11.932 -7.291 1.00 54.04 H new ATOM 0 HH12 ARG A 72 5.821 -11.884 -7.428 1.00 54.04 H new ATOM 0 HH21 ARG A 72 6.331 -10.413 -4.288 1.00 74.24 H new ATOM 0 HH22 ARG A 72 7.081 -11.040 -5.760 1.00 74.24 H new ATOM 1198 N LYS A 73 -2.768 -8.256 -5.274 1.00 64.24 N ATOM 1199 CA LYS A 73 -3.648 -7.170 -5.693 1.00 2.53 C ATOM 1200 C LYS A 73 -4.682 -6.878 -4.622 1.00 1.23 C ATOM 1201 O LYS A 73 -4.982 -5.707 -4.435 1.00 55.21 O ATOM 1202 CB LYS A 73 -4.356 -7.484 -7.015 1.00 34.23 C ATOM 1203 CG LYS A 73 -3.394 -7.472 -8.206 1.00 63.11 C ATOM 1204 CD LYS A 73 -4.170 -7.347 -9.526 1.00 42.23 C ATOM 1205 CE LYS A 73 -4.343 -5.860 -9.880 1.00 22.32 C ATOM 1206 NZ LYS A 73 -5.630 -5.545 -10.537 1.00 41.12 N1+ ATOM 0 H LYS A 73 -3.178 -9.184 -5.377 1.00 64.24 H new ATOM 0 HA LYS A 73 -3.020 -6.292 -5.844 1.00 2.53 H new ATOM 0 HB2 LYS A 73 -4.833 -8.462 -6.946 1.00 34.23 H new ATOM 0 HB3 LYS A 73 -5.148 -6.754 -7.183 1.00 34.23 H new ATOM 0 HG2 LYS A 73 -2.696 -6.641 -8.108 1.00 63.11 H new ATOM 0 HG3 LYS A 73 -2.802 -8.387 -8.211 1.00 63.11 H new ATOM 0 HD2 LYS A 73 -3.636 -7.862 -10.324 1.00 42.23 H new ATOM 0 HD3 LYS A 73 -5.145 -7.826 -9.434 1.00 42.23 H new ATOM 0 HE2 LYS A 73 -4.257 -5.268 -8.969 1.00 22.32 H new ATOM 0 HE3 LYS A 73 -3.528 -5.556 -10.536 1.00 22.32 H new ATOM 0 HZ1 LYS A 73 -5.674 -4.527 -10.745 1.00 41.12 H new ATOM 0 HZ2 LYS A 73 -5.708 -6.083 -11.424 1.00 41.12 H new ATOM 0 HZ3 LYS A 73 -6.415 -5.803 -9.905 1.00 41.12 H new ATOM 1220 N ASN A 74 -5.231 -7.889 -3.944 1.00 53.23 N ATOM 1221 CA ASN A 74 -6.319 -7.718 -2.981 1.00 31.13 C ATOM 1222 C ASN A 74 -5.999 -6.616 -1.966 1.00 50.53 C ATOM 1223 O ASN A 74 -6.789 -5.688 -1.800 1.00 74.44 O ATOM 1224 CB ASN A 74 -6.660 -9.048 -2.300 1.00 21.11 C ATOM 1225 CG ASN A 74 -8.149 -9.242 -2.152 1.00 15.34 C ATOM 1226 OD1 ASN A 74 -8.636 -10.451 -2.350 1.00 63.22 O flip ATOM 1227 ND2 ASN A 74 -8.872 -8.292 -1.898 1.00 4.44 N flip ATOM 0 H ASN A 74 -4.929 -8.858 -4.050 1.00 53.23 H new ATOM 0 HA ASN A 74 -7.206 -7.396 -3.526 1.00 31.13 H new ATOM 0 HB2 ASN A 74 -6.243 -9.870 -2.882 1.00 21.11 H new ATOM 0 HB3 ASN A 74 -6.190 -9.083 -1.317 1.00 21.11 H new ATOM 0 HD21 ASN A 74 -8.467 -7.368 -1.750 1.00 4.44 H new ATOM 0 HD22 ASN A 74 -9.882 -8.422 -1.834 1.00 4.44 H new ATOM 1234 N LEU A 75 -4.803 -6.667 -1.358 1.00 65.10 N ATOM 1235 CA LEU A 75 -4.336 -5.640 -0.426 1.00 4.53 C ATOM 1236 C LEU A 75 -4.295 -4.269 -1.102 1.00 24.52 C ATOM 1237 O LEU A 75 -4.930 -3.340 -0.611 1.00 41.55 O ATOM 1238 CB LEU A 75 -2.989 -6.026 0.211 1.00 10.04 C ATOM 1239 CG LEU A 75 -3.086 -7.186 1.231 1.00 13.31 C ATOM 1240 CD1 LEU A 75 -1.710 -7.490 1.830 1.00 32.35 C ATOM 1241 CD2 LEU A 75 -4.051 -6.885 2.389 1.00 54.21 C ATOM 0 H LEU A 75 -4.135 -7.424 -1.502 1.00 65.10 H new ATOM 0 HA LEU A 75 -5.053 -5.571 0.392 1.00 4.53 H new ATOM 0 HB2 LEU A 75 -2.292 -6.307 -0.579 1.00 10.04 H new ATOM 0 HB3 LEU A 75 -2.570 -5.152 0.709 1.00 10.04 H new ATOM 0 HG LEU A 75 -3.468 -8.042 0.675 1.00 13.31 H new ATOM 0 HD11 LEU A 75 -1.797 -8.308 2.545 1.00 32.35 H new ATOM 0 HD12 LEU A 75 -1.022 -7.775 1.034 1.00 32.35 H new ATOM 0 HD13 LEU A 75 -1.330 -6.603 2.338 1.00 32.35 H new ATOM 0 HD21 LEU A 75 -4.077 -7.735 3.071 1.00 54.21 H new ATOM 0 HD22 LEU A 75 -3.711 -5.999 2.925 1.00 54.21 H new ATOM 0 HD23 LEU A 75 -5.051 -6.707 1.993 1.00 54.21 H new ATOM 1253 N TRP A 76 -3.617 -4.137 -2.245 1.00 13.51 N ATOM 1254 CA TRP A 76 -3.571 -2.886 -2.995 1.00 2.42 C ATOM 1255 C TRP A 76 -4.971 -2.326 -3.307 1.00 30.11 C ATOM 1256 O TRP A 76 -5.150 -1.111 -3.247 1.00 22.05 O ATOM 1257 CB TRP A 76 -2.750 -3.083 -4.282 1.00 34.53 C ATOM 1258 CG TRP A 76 -1.261 -2.919 -4.158 1.00 52.32 C ATOM 1259 CD1 TRP A 76 -0.342 -3.817 -4.567 1.00 3.24 C ATOM 1260 CD2 TRP A 76 -0.480 -1.804 -3.619 1.00 74.43 C ATOM 1261 NE1 TRP A 76 0.927 -3.380 -4.270 1.00 61.30 N ATOM 1262 CE2 TRP A 76 0.906 -2.139 -3.685 1.00 73.42 C ATOM 1263 CE3 TRP A 76 -0.798 -0.549 -3.068 1.00 24.41 C ATOM 1264 CZ2 TRP A 76 1.919 -1.301 -3.198 1.00 54.25 C ATOM 1265 CZ3 TRP A 76 0.212 0.318 -2.604 1.00 54.41 C ATOM 1266 CH2 TRP A 76 1.562 -0.061 -2.650 1.00 33.11 C ATOM 0 H TRP A 76 -3.086 -4.895 -2.673 1.00 13.51 H new ATOM 0 HA TRP A 76 -3.083 -2.141 -2.366 1.00 2.42 H new ATOM 0 HB2 TRP A 76 -2.953 -4.083 -4.666 1.00 34.53 H new ATOM 0 HB3 TRP A 76 -3.110 -2.375 -5.029 1.00 34.53 H new ATOM 0 HD1 TRP A 76 -0.571 -4.750 -5.060 1.00 3.24 H new ATOM 0 HE1 TRP A 76 1.777 -3.911 -4.460 1.00 61.30 H new ATOM 0 HE3 TRP A 76 -1.832 -0.245 -2.999 1.00 24.41 H new ATOM 0 HZ2 TRP A 76 2.954 -1.605 -3.244 1.00 54.25 H new ATOM 0 HZ3 TRP A 76 -0.057 1.286 -2.208 1.00 54.41 H new ATOM 0 HH2 TRP A 76 2.324 0.600 -2.264 1.00 33.11 H new ATOM 1277 N ILE A 77 -5.948 -3.174 -3.648 1.00 1.43 N ATOM 1278 CA ILE A 77 -7.312 -2.767 -3.998 1.00 32.02 C ATOM 1279 C ILE A 77 -7.999 -2.222 -2.755 1.00 35.11 C ATOM 1280 O ILE A 77 -8.638 -1.176 -2.842 1.00 41.01 O ATOM 1281 CB ILE A 77 -8.095 -3.949 -4.619 1.00 24.14 C ATOM 1282 CG1 ILE A 77 -7.463 -4.281 -5.983 1.00 65.31 C ATOM 1283 CG2 ILE A 77 -9.595 -3.636 -4.803 1.00 5.42 C ATOM 1284 CD1 ILE A 77 -7.836 -5.665 -6.514 1.00 32.44 C ATOM 0 H ILE A 77 -5.809 -4.184 -3.689 1.00 1.43 H new ATOM 0 HA ILE A 77 -7.281 -1.980 -4.752 1.00 32.02 H new ATOM 0 HB ILE A 77 -8.032 -4.797 -3.937 1.00 24.14 H new ATOM 0 HG12 ILE A 77 -7.771 -3.528 -6.709 1.00 65.31 H new ATOM 0 HG13 ILE A 77 -6.378 -4.215 -5.896 1.00 65.31 H new ATOM 0 HG21 ILE A 77 -10.096 -4.499 -5.242 1.00 5.42 H new ATOM 0 HG22 ILE A 77 -10.041 -3.412 -3.834 1.00 5.42 H new ATOM 0 HG23 ILE A 77 -9.709 -2.776 -5.463 1.00 5.42 H new ATOM 0 HD11 ILE A 77 -7.354 -5.827 -7.478 1.00 32.44 H new ATOM 0 HD12 ILE A 77 -7.503 -6.427 -5.809 1.00 32.44 H new ATOM 0 HD13 ILE A 77 -8.917 -5.729 -6.634 1.00 32.44 H new ATOM 1296 N PHE A 78 -7.863 -2.905 -1.619 1.00 63.05 N ATOM 1297 CA PHE A 78 -8.379 -2.402 -0.350 1.00 71.52 C ATOM 1298 C PHE A 78 -7.853 -0.984 -0.098 1.00 63.24 C ATOM 1299 O PHE A 78 -8.640 -0.087 0.184 1.00 12.03 O ATOM 1300 CB PHE A 78 -8.037 -3.354 0.804 1.00 45.03 C ATOM 1301 CG PHE A 78 -8.431 -2.799 2.163 1.00 51.35 C ATOM 1302 CD1 PHE A 78 -9.792 -2.747 2.531 1.00 64.41 C ATOM 1303 CD2 PHE A 78 -7.443 -2.370 3.075 1.00 11.10 C ATOM 1304 CE1 PHE A 78 -10.168 -2.225 3.780 1.00 14.45 C ATOM 1305 CE2 PHE A 78 -7.838 -1.807 4.302 1.00 12.10 C ATOM 1306 CZ PHE A 78 -9.192 -1.741 4.662 1.00 25.55 C ATOM 0 H PHE A 78 -7.398 -3.811 -1.553 1.00 63.05 H new ATOM 0 HA PHE A 78 -9.467 -2.354 -0.405 1.00 71.52 H new ATOM 0 HB2 PHE A 78 -8.543 -4.306 0.645 1.00 45.03 H new ATOM 0 HB3 PHE A 78 -6.966 -3.557 0.796 1.00 45.03 H new ATOM 0 HD1 PHE A 78 -10.548 -3.110 1.850 1.00 64.41 H new ATOM 0 HD2 PHE A 78 -6.395 -2.473 2.833 1.00 11.10 H new ATOM 0 HE1 PHE A 78 -11.210 -2.197 4.061 1.00 14.45 H new ATOM 0 HE2 PHE A 78 -7.088 -1.420 4.976 1.00 12.10 H new ATOM 0 HZ PHE A 78 -9.481 -1.320 5.613 1.00 25.55 H new ATOM 1316 N VAL A 79 -6.543 -0.772 -0.255 1.00 42.13 N ATOM 1317 CA VAL A 79 -5.906 0.527 -0.053 1.00 72.11 C ATOM 1318 C VAL A 79 -6.476 1.565 -1.019 1.00 63.14 C ATOM 1319 O VAL A 79 -6.659 2.707 -0.607 1.00 61.34 O ATOM 1320 CB VAL A 79 -4.377 0.388 -0.167 1.00 54.40 C ATOM 1321 CG1 VAL A 79 -3.624 1.709 -0.003 1.00 35.12 C ATOM 1322 CG2 VAL A 79 -3.860 -0.560 0.914 1.00 22.13 C ATOM 0 H VAL A 79 -5.891 -1.507 -0.529 1.00 42.13 H new ATOM 0 HA VAL A 79 -6.125 0.885 0.953 1.00 72.11 H new ATOM 0 HB VAL A 79 -4.193 0.010 -1.173 1.00 54.40 H new ATOM 0 HG11 VAL A 79 -2.553 1.531 -0.096 1.00 35.12 H new ATOM 0 HG12 VAL A 79 -3.944 2.408 -0.775 1.00 35.12 H new ATOM 0 HG13 VAL A 79 -3.838 2.130 0.979 1.00 35.12 H new ATOM 0 HG21 VAL A 79 -2.777 -0.654 0.828 1.00 22.13 H new ATOM 0 HG22 VAL A 79 -4.113 -0.163 1.897 1.00 22.13 H new ATOM 0 HG23 VAL A 79 -4.320 -1.540 0.789 1.00 22.13 H new ATOM 1332 N SER A 80 -6.804 1.188 -2.261 1.00 34.12 N ATOM 1333 CA SER A 80 -7.433 2.124 -3.202 1.00 61.41 C ATOM 1334 C SER A 80 -8.696 2.771 -2.610 1.00 21.53 C ATOM 1335 O SER A 80 -8.941 3.941 -2.890 1.00 43.34 O ATOM 1336 CB SER A 80 -7.807 1.484 -4.548 1.00 54.34 C ATOM 1337 OG SER A 80 -6.719 0.978 -5.310 1.00 43.03 O ATOM 0 H SER A 80 -6.647 0.252 -2.635 1.00 34.12 H new ATOM 0 HA SER A 80 -6.671 2.882 -3.381 1.00 61.41 H new ATOM 0 HB2 SER A 80 -8.506 0.669 -4.361 1.00 54.34 H new ATOM 0 HB3 SER A 80 -8.334 2.225 -5.148 1.00 54.34 H new ATOM 0 HG SER A 80 -6.202 0.349 -4.764 1.00 43.03 H new ATOM 1343 N LYS A 81 -9.485 2.075 -1.779 1.00 14.35 N ATOM 1344 CA LYS A 81 -10.699 2.662 -1.194 1.00 53.15 C ATOM 1345 C LYS A 81 -10.382 3.718 -0.118 1.00 44.31 C ATOM 1346 O LYS A 81 -11.301 4.313 0.451 1.00 0.54 O ATOM 1347 CB LYS A 81 -11.656 1.570 -0.679 1.00 41.41 C ATOM 1348 CG LYS A 81 -12.408 0.821 -1.797 1.00 35.41 C ATOM 1349 CD LYS A 81 -11.601 -0.282 -2.493 1.00 70.23 C ATOM 1350 CE LYS A 81 -12.448 -1.148 -3.441 1.00 21.01 C ATOM 1351 NZ LYS A 81 -13.544 -1.871 -2.759 1.00 70.41 N1+ ATOM 0 H LYS A 81 -9.306 1.111 -1.498 1.00 14.35 H new ATOM 0 HA LYS A 81 -11.216 3.194 -1.993 1.00 53.15 H new ATOM 0 HB2 LYS A 81 -11.087 0.850 -0.091 1.00 41.41 H new ATOM 0 HB3 LYS A 81 -12.384 2.025 -0.007 1.00 41.41 H new ATOM 0 HG2 LYS A 81 -13.310 0.379 -1.375 1.00 35.41 H new ATOM 0 HG3 LYS A 81 -12.728 1.544 -2.547 1.00 35.41 H new ATOM 0 HD2 LYS A 81 -10.787 0.174 -3.057 1.00 70.23 H new ATOM 0 HD3 LYS A 81 -11.145 -0.922 -1.737 1.00 70.23 H new ATOM 0 HE2 LYS A 81 -12.871 -0.513 -4.219 1.00 21.01 H new ATOM 0 HE3 LYS A 81 -11.800 -1.871 -3.937 1.00 21.01 H new ATOM 0 HZ1 LYS A 81 -13.943 -2.583 -3.403 1.00 70.41 H new ATOM 0 HZ2 LYS A 81 -13.173 -2.342 -1.909 1.00 70.41 H new ATOM 0 HZ3 LYS A 81 -14.287 -1.197 -2.485 1.00 70.41 H new ATOM 1365 N PHE A 82 -9.105 3.968 0.170 1.00 71.53 N ATOM 1366 CA PHE A 82 -8.612 5.014 1.046 1.00 3.11 C ATOM 1367 C PHE A 82 -7.641 5.944 0.319 1.00 61.04 C ATOM 1368 O PHE A 82 -6.763 6.500 0.981 1.00 45.15 O ATOM 1369 CB PHE A 82 -7.953 4.398 2.285 1.00 72.45 C ATOM 1370 CG PHE A 82 -8.862 3.482 3.074 1.00 40.53 C ATOM 1371 CD1 PHE A 82 -9.030 2.160 2.637 1.00 43.53 C ATOM 1372 CD2 PHE A 82 -9.599 3.953 4.177 1.00 61.03 C ATOM 1373 CE1 PHE A 82 -9.972 1.326 3.248 1.00 11.10 C ATOM 1374 CE2 PHE A 82 -10.519 3.102 4.818 1.00 43.31 C ATOM 1375 CZ PHE A 82 -10.719 1.791 4.345 1.00 61.24 C ATOM 0 H PHE A 82 -8.349 3.410 -0.228 1.00 71.53 H new ATOM 0 HA PHE A 82 -9.462 5.617 1.364 1.00 3.11 H new ATOM 0 HB2 PHE A 82 -7.071 3.838 1.974 1.00 72.45 H new ATOM 0 HB3 PHE A 82 -7.608 5.200 2.937 1.00 72.45 H new ATOM 0 HD1 PHE A 82 -8.428 1.783 1.823 1.00 43.53 H new ATOM 0 HD2 PHE A 82 -9.459 4.964 4.530 1.00 61.03 H new ATOM 0 HE1 PHE A 82 -10.126 0.324 2.877 1.00 11.10 H new ATOM 0 HE2 PHE A 82 -11.073 3.456 5.675 1.00 43.31 H new ATOM 0 HZ PHE A 82 -11.442 1.146 4.822 1.00 61.24 H new ATOM 1385 N THR A 83 -7.727 6.119 -1.003 1.00 61.12 N ATOM 1386 CA THR A 83 -6.977 7.188 -1.646 1.00 12.22 C ATOM 1387 C THR A 83 -7.571 7.557 -3.014 1.00 51.24 C ATOM 1388 O THR A 83 -8.346 6.806 -3.605 1.00 21.11 O ATOM 1389 CB THR A 83 -5.485 6.793 -1.728 1.00 21.14 C ATOM 1390 OG1 THR A 83 -4.683 7.814 -2.296 1.00 14.11 O ATOM 1391 CG2 THR A 83 -5.240 5.473 -2.458 1.00 21.44 C ATOM 0 H THR A 83 -8.294 5.548 -1.630 1.00 61.12 H new ATOM 0 HA THR A 83 -7.053 8.092 -1.041 1.00 12.22 H new ATOM 0 HB THR A 83 -5.184 6.652 -0.690 1.00 21.14 H new ATOM 0 HG1 THR A 83 -4.684 8.597 -1.706 1.00 14.11 H new ATOM 0 HG21 THR A 83 -4.171 5.260 -2.477 1.00 21.44 H new ATOM 0 HG22 THR A 83 -5.761 4.668 -1.939 1.00 21.44 H new ATOM 0 HG23 THR A 83 -5.613 5.547 -3.480 1.00 21.44 H new ATOM 1399 N GLU A 84 -7.112 8.691 -3.548 1.00 33.14 N ATOM 1400 CA GLU A 84 -7.210 9.108 -4.942 1.00 74.01 C ATOM 1401 C GLU A 84 -6.349 8.227 -5.866 1.00 43.32 C ATOM 1402 O GLU A 84 -6.538 8.242 -7.087 1.00 63.43 O ATOM 1403 CB GLU A 84 -6.662 10.542 -5.049 1.00 14.25 C ATOM 1404 CG GLU A 84 -7.437 11.600 -4.252 1.00 22.52 C ATOM 1405 CD GLU A 84 -8.736 12.007 -4.938 1.00 53.53 C ATOM 1406 OE1 GLU A 84 -8.673 12.787 -5.920 1.00 3.33 O ATOM 1407 OE2 GLU A 84 -9.836 11.606 -4.500 1.00 15.35 O1- ATOM 0 H GLU A 84 -6.631 9.386 -2.977 1.00 33.14 H new ATOM 0 HA GLU A 84 -8.254 9.030 -5.246 1.00 74.01 H new ATOM 0 HB2 GLU A 84 -5.625 10.544 -4.712 1.00 14.25 H new ATOM 0 HB3 GLU A 84 -6.656 10.834 -6.099 1.00 14.25 H new ATOM 0 HG2 GLU A 84 -7.660 11.211 -3.258 1.00 22.52 H new ATOM 0 HG3 GLU A 84 -6.809 12.481 -4.116 1.00 22.52 H new ATOM 1414 N PHE A 85 -5.359 7.511 -5.325 1.00 73.53 N ATOM 1415 CA PHE A 85 -4.321 6.848 -6.097 1.00 60.43 C ATOM 1416 C PHE A 85 -4.598 5.351 -6.190 1.00 31.05 C ATOM 1417 O PHE A 85 -4.319 4.593 -5.265 1.00 71.34 O ATOM 1418 CB PHE A 85 -2.944 7.179 -5.512 1.00 20.01 C ATOM 1419 CG PHE A 85 -2.477 8.589 -5.826 1.00 53.30 C ATOM 1420 CD1 PHE A 85 -2.223 8.957 -7.161 1.00 44.43 C ATOM 1421 CD2 PHE A 85 -2.314 9.541 -4.800 1.00 1.42 C ATOM 1422 CE1 PHE A 85 -1.780 10.255 -7.469 1.00 63.20 C ATOM 1423 CE2 PHE A 85 -1.874 10.841 -5.110 1.00 70.20 C ATOM 1424 CZ PHE A 85 -1.596 11.196 -6.442 1.00 71.12 C ATOM 0 H PHE A 85 -5.261 7.378 -4.319 1.00 73.53 H new ATOM 0 HA PHE A 85 -4.325 7.220 -7.122 1.00 60.43 H new ATOM 0 HB2 PHE A 85 -2.976 7.048 -4.430 1.00 20.01 H new ATOM 0 HB3 PHE A 85 -2.213 6.468 -5.898 1.00 20.01 H new ATOM 0 HD1 PHE A 85 -2.369 8.238 -7.953 1.00 44.43 H new ATOM 0 HD2 PHE A 85 -2.527 9.273 -3.776 1.00 1.42 H new ATOM 0 HE1 PHE A 85 -1.581 10.529 -8.495 1.00 63.20 H new ATOM 0 HE2 PHE A 85 -1.749 11.569 -4.322 1.00 70.20 H new ATOM 0 HZ PHE A 85 -1.242 12.189 -6.675 1.00 71.12 H new ATOM 1434 N ASP A 86 -5.138 4.934 -7.337 1.00 63.21 N ATOM 1435 CA ASP A 86 -5.453 3.541 -7.631 1.00 42.44 C ATOM 1436 C ASP A 86 -4.237 2.646 -7.454 1.00 50.23 C ATOM 1437 O ASP A 86 -3.098 3.072 -7.663 1.00 3.02 O ATOM 1438 CB ASP A 86 -5.859 3.369 -9.099 1.00 35.42 C ATOM 1439 CG ASP A 86 -7.265 3.810 -9.414 1.00 61.50 C ATOM 1440 OD1 ASP A 86 -8.145 2.924 -9.309 1.00 54.44 O ATOM 1441 OD2 ASP A 86 -7.414 4.964 -9.871 1.00 23.14 O1- ATOM 0 H ASP A 86 -5.372 5.570 -8.100 1.00 63.21 H new ATOM 0 HA ASP A 86 -6.257 3.269 -6.947 1.00 42.44 H new ATOM 0 HB2 ASP A 86 -5.166 3.934 -9.723 1.00 35.42 H new ATOM 0 HB3 ASP A 86 -5.751 2.319 -9.372 1.00 35.42 H new ATOM 1446 N ALA A 87 -4.504 1.347 -7.318 1.00 34.50 N ATOM 1447 CA ALA A 87 -3.543 0.256 -7.306 1.00 54.34 C ATOM 1448 C ALA A 87 -2.604 0.235 -8.524 1.00 42.15 C ATOM 1449 O ALA A 87 -1.617 -0.507 -8.501 1.00 54.10 O ATOM 1450 CB ALA A 87 -4.332 -1.056 -7.215 1.00 13.05 C ATOM 0 H ALA A 87 -5.461 1.012 -7.206 1.00 34.50 H new ATOM 0 HA ALA A 87 -2.887 0.394 -6.446 1.00 54.34 H new ATOM 0 HB1 ALA A 87 -3.639 -1.897 -7.204 1.00 13.05 H new ATOM 0 HB2 ALA A 87 -4.924 -1.062 -6.300 1.00 13.05 H new ATOM 0 HB3 ALA A 87 -4.994 -1.143 -8.076 1.00 13.05 H new ATOM 1456 N ARG A 88 -2.876 0.994 -9.596 1.00 54.42 N ATOM 1457 CA ARG A 88 -1.873 1.324 -10.611 1.00 71.23 C ATOM 1458 C ARG A 88 -0.877 2.330 -10.047 1.00 35.22 C ATOM 1459 O ARG A 88 0.275 1.961 -9.811 1.00 74.21 O ATOM 1460 CB ARG A 88 -2.498 1.894 -11.896 1.00 33.21 C ATOM 1461 CG ARG A 88 -3.077 0.823 -12.824 1.00 42.33 C ATOM 1462 CD ARG A 88 -3.163 1.406 -14.238 1.00 12.42 C ATOM 1463 NE ARG A 88 -3.772 0.456 -15.170 1.00 52.53 N ATOM 1464 CZ ARG A 88 -3.818 0.611 -16.495 1.00 51.53 C ATOM 1465 NH1 ARG A 88 -3.329 1.705 -17.068 1.00 3.04 N1+ ATOM 1466 NH2 ARG A 88 -4.361 -0.336 -17.244 1.00 13.42 N ATOM 0 H ARG A 88 -3.796 1.394 -9.781 1.00 54.42 H new ATOM 0 HA ARG A 88 -1.368 0.394 -10.874 1.00 71.23 H new ATOM 0 HB2 ARG A 88 -3.288 2.594 -11.626 1.00 33.21 H new ATOM 0 HB3 ARG A 88 -1.741 2.461 -12.438 1.00 33.21 H new ATOM 0 HG2 ARG A 88 -2.446 -0.066 -12.818 1.00 42.33 H new ATOM 0 HG3 ARG A 88 -4.064 0.516 -12.479 1.00 42.33 H new ATOM 0 HD2 ARG A 88 -3.748 2.326 -14.219 1.00 12.42 H new ATOM 0 HD3 ARG A 88 -2.164 1.670 -14.586 1.00 12.42 H new ATOM 0 HE ARG A 88 -4.192 -0.387 -14.778 1.00 52.53 H new ATOM 0 HH11 ARG A 88 -2.912 2.438 -16.494 1.00 3.04 H new ATOM 0 HH12 ARG A 88 -3.370 1.812 -18.082 1.00 3.04 H new ATOM 0 HH21 ARG A 88 -4.740 -1.176 -16.808 1.00 13.42 H new ATOM 0 HH22 ARG A 88 -4.400 -0.225 -18.257 1.00 13.42 H new ATOM 1480 N LYS A 89 -1.317 3.587 -9.870 1.00 15.10 N ATOM 1481 CA LYS A 89 -0.471 4.705 -9.468 1.00 14.14 C ATOM 1482 C LYS A 89 0.306 4.321 -8.218 1.00 2.34 C ATOM 1483 O LYS A 89 1.527 4.404 -8.219 1.00 51.34 O ATOM 1484 CB LYS A 89 -1.270 6.002 -9.213 1.00 41.42 C ATOM 1485 CG LYS A 89 -2.086 6.572 -10.394 1.00 43.13 C ATOM 1486 CD LYS A 89 -3.582 6.266 -10.258 1.00 64.32 C ATOM 1487 CE LYS A 89 -4.420 6.857 -11.400 1.00 13.54 C ATOM 1488 NZ LYS A 89 -5.870 6.941 -11.090 1.00 75.22 N1+ ATOM 0 H LYS A 89 -2.292 3.852 -10.007 1.00 15.10 H new ATOM 0 HA LYS A 89 0.210 4.913 -10.293 1.00 14.14 H new ATOM 0 HB2 LYS A 89 -1.956 5.819 -8.386 1.00 41.42 H new ATOM 0 HB3 LYS A 89 -0.571 6.770 -8.884 1.00 41.42 H new ATOM 0 HG2 LYS A 89 -1.940 7.651 -10.449 1.00 43.13 H new ATOM 0 HG3 LYS A 89 -1.713 6.152 -11.328 1.00 43.13 H new ATOM 0 HD2 LYS A 89 -3.725 5.186 -10.231 1.00 64.32 H new ATOM 0 HD3 LYS A 89 -3.943 6.660 -9.308 1.00 64.32 H new ATOM 0 HE2 LYS A 89 -4.048 7.855 -11.634 1.00 13.54 H new ATOM 0 HE3 LYS A 89 -4.282 6.248 -12.294 1.00 13.54 H new ATOM 0 HZ1 LYS A 89 -6.405 7.085 -11.970 1.00 75.22 H new ATOM 0 HZ2 LYS A 89 -6.180 6.058 -10.637 1.00 75.22 H new ATOM 0 HZ3 LYS A 89 -6.042 7.739 -10.446 1.00 75.22 H new ATOM 1502 N LEU A 90 -0.397 3.877 -7.177 1.00 2.34 N ATOM 1503 CA LEU A 90 0.135 3.606 -5.857 1.00 62.33 C ATOM 1504 C LEU A 90 1.221 2.534 -5.883 1.00 70.22 C ATOM 1505 O LEU A 90 2.292 2.753 -5.327 1.00 13.11 O ATOM 1506 CB LEU A 90 -1.049 3.250 -4.961 1.00 42.24 C ATOM 1507 CG LEU A 90 -0.819 3.609 -3.489 1.00 14.23 C ATOM 1508 CD1 LEU A 90 -0.770 5.115 -3.195 1.00 34.32 C ATOM 1509 CD2 LEU A 90 -2.020 3.033 -2.746 1.00 43.35 C ATOM 0 H LEU A 90 -1.398 3.690 -7.242 1.00 2.34 H new ATOM 0 HA LEU A 90 0.641 4.484 -5.456 1.00 62.33 H new ATOM 0 HB2 LEU A 90 -1.938 3.769 -5.321 1.00 42.24 H new ATOM 0 HB3 LEU A 90 -1.249 2.182 -5.041 1.00 42.24 H new ATOM 0 HG LEU A 90 0.151 3.214 -3.187 1.00 14.23 H new ATOM 0 HD11 LEU A 90 -0.604 5.272 -2.129 1.00 34.32 H new ATOM 0 HD12 LEU A 90 0.043 5.570 -3.760 1.00 34.32 H new ATOM 0 HD13 LEU A 90 -1.715 5.574 -3.486 1.00 34.32 H new ATOM 0 HD21 LEU A 90 -1.928 3.250 -1.682 1.00 43.35 H new ATOM 0 HD22 LEU A 90 -2.935 3.483 -3.130 1.00 43.35 H new ATOM 0 HD23 LEU A 90 -2.056 1.954 -2.894 1.00 43.35 H new ATOM 1521 N HIS A 91 1.004 1.413 -6.582 1.00 11.24 N ATOM 1522 CA HIS A 91 2.026 0.376 -6.698 1.00 44.30 C ATOM 1523 C HIS A 91 3.257 0.909 -7.442 1.00 65.40 C ATOM 1524 O HIS A 91 4.384 0.627 -7.024 1.00 62.10 O ATOM 1525 CB HIS A 91 1.455 -0.882 -7.375 1.00 74.21 C ATOM 1526 CG HIS A 91 2.400 -2.065 -7.477 1.00 23.33 C ATOM 1527 ND1 HIS A 91 3.720 -2.106 -7.083 1.00 12.20 N ATOM 1528 CD2 HIS A 91 2.098 -3.296 -7.999 1.00 63.15 C ATOM 1529 CE1 HIS A 91 4.202 -3.324 -7.365 1.00 30.45 C ATOM 1530 NE2 HIS A 91 3.255 -4.091 -7.938 1.00 10.32 N ATOM 0 H HIS A 91 0.134 1.205 -7.072 1.00 11.24 H new ATOM 0 HA HIS A 91 2.344 0.092 -5.695 1.00 44.30 H new ATOM 0 HB2 HIS A 91 0.568 -1.196 -6.825 1.00 74.21 H new ATOM 0 HB3 HIS A 91 1.129 -0.614 -8.380 1.00 74.21 H new ATOM 0 HD1 HIS A 91 4.240 -1.342 -6.652 1.00 12.20 H new ATOM 0 HD2 HIS A 91 1.138 -3.601 -8.389 1.00 63.15 H new ATOM 0 HE1 HIS A 91 5.212 -3.647 -7.161 1.00 30.45 H new ATOM 1538 N LYS A 92 3.068 1.649 -8.544 1.00 0.33 N ATOM 1539 CA LYS A 92 4.178 2.232 -9.301 1.00 62.41 C ATOM 1540 C LYS A 92 4.958 3.201 -8.414 1.00 4.02 C ATOM 1541 O LYS A 92 6.172 3.057 -8.279 1.00 61.24 O ATOM 1542 CB LYS A 92 3.677 2.897 -10.600 1.00 22.30 C ATOM 1543 CG LYS A 92 4.065 2.084 -11.848 1.00 2.40 C ATOM 1544 CD LYS A 92 3.442 2.684 -13.118 1.00 24.33 C ATOM 1545 CE LYS A 92 4.224 2.306 -14.381 1.00 65.23 C ATOM 1546 NZ LYS A 92 3.697 2.988 -15.581 1.00 43.32 N1+ ATOM 0 H LYS A 92 2.148 1.857 -8.931 1.00 0.33 H new ATOM 0 HA LYS A 92 4.859 1.437 -9.605 1.00 62.41 H new ATOM 0 HB2 LYS A 92 2.593 3.003 -10.559 1.00 22.30 H new ATOM 0 HB3 LYS A 92 4.093 3.902 -10.677 1.00 22.30 H new ATOM 0 HG2 LYS A 92 5.150 2.062 -11.948 1.00 2.40 H new ATOM 0 HG3 LYS A 92 3.734 1.052 -11.730 1.00 2.40 H new ATOM 0 HD2 LYS A 92 2.412 2.339 -13.213 1.00 24.33 H new ATOM 0 HD3 LYS A 92 3.407 3.770 -13.026 1.00 24.33 H new ATOM 0 HE2 LYS A 92 5.274 2.565 -14.248 1.00 65.23 H new ATOM 0 HE3 LYS A 92 4.178 1.227 -14.527 1.00 65.23 H new ATOM 0 HZ1 LYS A 92 4.253 2.705 -16.413 1.00 43.32 H new ATOM 0 HZ2 LYS A 92 2.702 2.721 -15.723 1.00 43.32 H new ATOM 0 HZ3 LYS A 92 3.765 4.018 -15.453 1.00 43.32 H new ATOM 1560 N LEU A 93 4.266 4.147 -7.776 1.00 63.33 N ATOM 1561 CA LEU A 93 4.834 5.097 -6.826 1.00 20.11 C ATOM 1562 C LEU A 93 5.635 4.348 -5.766 1.00 43.43 C ATOM 1563 O LEU A 93 6.749 4.757 -5.445 1.00 62.13 O ATOM 1564 CB LEU A 93 3.724 5.928 -6.149 1.00 1.11 C ATOM 1565 CG LEU A 93 3.120 7.046 -7.020 1.00 52.21 C ATOM 1566 CD1 LEU A 93 1.782 7.503 -6.423 1.00 23.33 C ATOM 1567 CD2 LEU A 93 4.060 8.255 -7.114 1.00 24.41 C ATOM 0 H LEU A 93 3.263 4.274 -7.913 1.00 63.33 H new ATOM 0 HA LEU A 93 5.491 5.777 -7.369 1.00 20.11 H new ATOM 0 HB2 LEU A 93 2.923 5.255 -5.843 1.00 1.11 H new ATOM 0 HB3 LEU A 93 4.129 6.375 -5.241 1.00 1.11 H new ATOM 0 HG LEU A 93 2.971 6.642 -8.021 1.00 52.21 H new ATOM 0 HD11 LEU A 93 1.358 8.294 -7.042 1.00 23.33 H new ATOM 0 HD12 LEU A 93 1.092 6.660 -6.389 1.00 23.33 H new ATOM 0 HD13 LEU A 93 1.944 7.880 -5.413 1.00 23.33 H new ATOM 0 HD21 LEU A 93 3.602 9.024 -7.736 1.00 24.41 H new ATOM 0 HD22 LEU A 93 4.240 8.655 -6.116 1.00 24.41 H new ATOM 0 HD23 LEU A 93 5.007 7.946 -7.557 1.00 24.41 H new ATOM 1579 N TYR A 94 5.072 3.283 -5.190 1.00 62.42 N ATOM 1580 CA TYR A 94 5.723 2.506 -4.153 1.00 42.52 C ATOM 1581 C TYR A 94 7.052 1.936 -4.640 1.00 73.20 C ATOM 1582 O TYR A 94 8.092 2.308 -4.095 1.00 63.02 O ATOM 1583 CB TYR A 94 4.799 1.410 -3.606 1.00 5.32 C ATOM 1584 CG TYR A 94 5.514 0.572 -2.566 1.00 33.45 C ATOM 1585 CD1 TYR A 94 6.067 1.221 -1.449 1.00 12.54 C ATOM 1586 CD2 TYR A 94 5.751 -0.802 -2.766 1.00 3.30 C ATOM 1587 CE1 TYR A 94 6.899 0.524 -0.562 1.00 73.21 C ATOM 1588 CE2 TYR A 94 6.544 -1.521 -1.852 1.00 21.21 C ATOM 1589 CZ TYR A 94 7.141 -0.852 -0.756 1.00 54.02 C ATOM 1590 OH TYR A 94 7.935 -1.503 0.129 1.00 52.45 O ATOM 0 H TYR A 94 4.144 2.940 -5.438 1.00 62.42 H new ATOM 0 HA TYR A 94 5.943 3.180 -3.325 1.00 42.52 H new ATOM 0 HB2 TYR A 94 3.911 1.863 -3.166 1.00 5.32 H new ATOM 0 HB3 TYR A 94 4.460 0.773 -4.423 1.00 5.32 H new ATOM 0 HD1 TYR A 94 5.849 2.264 -1.273 1.00 12.54 H new ATOM 0 HD2 TYR A 94 5.324 -1.304 -3.621 1.00 3.30 H new ATOM 0 HE1 TYR A 94 7.355 1.040 0.270 1.00 73.21 H new ATOM 0 HE2 TYR A 94 6.697 -2.582 -1.986 1.00 21.21 H new ATOM 0 HH TYR A 94 8.011 -2.445 -0.131 1.00 52.45 H new ATOM 1600 N LYS A 95 7.035 1.061 -5.655 1.00 41.45 N ATOM 1601 CA LYS A 95 8.248 0.375 -6.111 1.00 54.30 C ATOM 1602 C LYS A 95 9.331 1.388 -6.497 1.00 22.23 C ATOM 1603 O LYS A 95 10.489 1.229 -6.132 1.00 35.23 O ATOM 1604 CB LYS A 95 7.938 -0.645 -7.222 1.00 32.21 C ATOM 1605 CG LYS A 95 7.476 -0.016 -8.542 1.00 61.25 C ATOM 1606 CD LYS A 95 7.077 -1.063 -9.582 1.00 54.15 C ATOM 1607 CE LYS A 95 6.832 -0.347 -10.911 1.00 22.41 C ATOM 1608 NZ LYS A 95 6.595 -1.292 -12.012 1.00 12.11 N1+ ATOM 0 H LYS A 95 6.193 0.813 -6.175 1.00 41.45 H new ATOM 0 HA LYS A 95 8.650 -0.208 -5.283 1.00 54.30 H new ATOM 0 HB2 LYS A 95 8.830 -1.243 -7.410 1.00 32.21 H new ATOM 0 HB3 LYS A 95 7.166 -1.328 -6.868 1.00 32.21 H new ATOM 0 HG2 LYS A 95 6.628 0.642 -8.350 1.00 61.25 H new ATOM 0 HG3 LYS A 95 8.276 0.605 -8.945 1.00 61.25 H new ATOM 0 HD2 LYS A 95 7.864 -1.809 -9.692 1.00 54.15 H new ATOM 0 HD3 LYS A 95 6.179 -1.592 -9.264 1.00 54.15 H new ATOM 0 HE2 LYS A 95 5.973 0.317 -10.812 1.00 22.41 H new ATOM 0 HE3 LYS A 95 7.692 0.279 -11.149 1.00 22.41 H new ATOM 0 HZ1 LYS A 95 6.434 -0.764 -12.894 1.00 12.11 H new ATOM 0 HZ2 LYS A 95 7.425 -1.909 -12.125 1.00 12.11 H new ATOM 0 HZ3 LYS A 95 5.759 -1.872 -11.798 1.00 12.11 H new ATOM 1622 N HIS A 96 8.948 2.474 -7.168 1.00 2.14 N ATOM 1623 CA HIS A 96 9.844 3.547 -7.580 1.00 2.00 C ATOM 1624 C HIS A 96 10.471 4.227 -6.359 1.00 64.43 C ATOM 1625 O HIS A 96 11.661 4.542 -6.372 1.00 42.32 O ATOM 1626 CB HIS A 96 9.000 4.524 -8.396 1.00 24.51 C ATOM 1627 CG HIS A 96 9.694 5.478 -9.335 1.00 14.41 C ATOM 1628 ND1 HIS A 96 10.573 6.489 -9.024 1.00 42.35 N ATOM 1629 CD2 HIS A 96 9.386 5.603 -10.660 1.00 62.44 C ATOM 1630 CE1 HIS A 96 10.781 7.210 -10.139 1.00 43.34 C ATOM 1631 NE2 HIS A 96 10.064 6.718 -11.165 1.00 62.31 N ATOM 0 H HIS A 96 7.980 2.633 -7.446 1.00 2.14 H new ATOM 0 HA HIS A 96 10.673 3.167 -8.177 1.00 2.00 H new ATOM 0 HB2 HIS A 96 8.294 3.938 -8.984 1.00 24.51 H new ATOM 0 HB3 HIS A 96 8.415 5.119 -7.695 1.00 24.51 H new ATOM 0 HD2 HIS A 96 8.731 4.953 -11.221 1.00 62.44 H new ATOM 0 HE1 HIS A 96 11.435 8.067 -10.202 1.00 43.34 H new ATOM 0 HE2 HIS A 96 10.023 7.083 -12.117 1.00 62.31 H new ATOM 1639 N ALA A 97 9.700 4.469 -5.294 1.00 74.32 N ATOM 1640 CA ALA A 97 10.200 5.084 -4.071 1.00 62.11 C ATOM 1641 C ALA A 97 11.237 4.205 -3.385 1.00 21.45 C ATOM 1642 O ALA A 97 12.326 4.702 -3.081 1.00 62.01 O ATOM 1643 CB ALA A 97 9.045 5.420 -3.127 1.00 12.11 C ATOM 0 H ALA A 97 8.706 4.241 -5.261 1.00 74.32 H new ATOM 0 HA ALA A 97 10.698 6.014 -4.344 1.00 62.11 H new ATOM 0 HB1 ALA A 97 9.438 5.878 -2.220 1.00 12.11 H new ATOM 0 HB2 ALA A 97 8.364 6.115 -3.618 1.00 12.11 H new ATOM 0 HB3 ALA A 97 8.508 4.507 -2.869 1.00 12.11 H new ATOM 1649 N ILE A 98 10.920 2.931 -3.137 1.00 4.01 N ATOM 1650 CA ILE A 98 11.851 2.025 -2.464 1.00 65.43 C ATOM 1651 C ILE A 98 13.108 1.854 -3.313 1.00 70.52 C ATOM 1652 O ILE A 98 14.223 2.026 -2.813 1.00 31.14 O ATOM 1653 CB ILE A 98 11.177 0.694 -2.050 1.00 34.23 C ATOM 1654 CG1 ILE A 98 12.174 -0.203 -1.283 1.00 72.03 C ATOM 1655 CG2 ILE A 98 10.512 -0.072 -3.200 1.00 12.03 C ATOM 1656 CD1 ILE A 98 11.539 -1.418 -0.604 1.00 25.45 C ATOM 0 H ILE A 98 10.028 2.506 -3.392 1.00 4.01 H new ATOM 0 HA ILE A 98 12.164 2.470 -1.519 1.00 65.43 H new ATOM 0 HB ILE A 98 10.356 0.974 -1.389 1.00 34.23 H new ATOM 0 HG12 ILE A 98 12.940 -0.549 -1.977 1.00 72.03 H new ATOM 0 HG13 ILE A 98 12.677 0.399 -0.526 1.00 72.03 H new ATOM 0 HG21 ILE A 98 10.067 -0.990 -2.816 1.00 12.03 H new ATOM 0 HG22 ILE A 98 9.736 0.548 -3.649 1.00 12.03 H new ATOM 0 HG23 ILE A 98 11.260 -0.319 -3.953 1.00 12.03 H new ATOM 0 HD11 ILE A 98 12.310 -1.992 -0.089 1.00 25.45 H new ATOM 0 HD12 ILE A 98 10.793 -1.083 0.117 1.00 25.45 H new ATOM 0 HD13 ILE A 98 11.060 -2.046 -1.355 1.00 25.45 H new ATOM 1668 N LYS A 99 12.940 1.577 -4.609 1.00 65.44 N ATOM 1669 CA LYS A 99 14.080 1.269 -5.472 1.00 2.32 C ATOM 1670 C LYS A 99 14.995 2.479 -5.624 1.00 44.52 C ATOM 1671 O LYS A 99 16.211 2.314 -5.566 1.00 12.43 O ATOM 1672 CB LYS A 99 13.602 0.755 -6.836 1.00 70.12 C ATOM 1673 CG LYS A 99 13.067 -0.690 -6.779 1.00 70.31 C ATOM 1674 CD LYS A 99 14.059 -1.749 -7.296 1.00 52.12 C ATOM 1675 CE LYS A 99 15.294 -1.966 -6.414 1.00 11.33 C ATOM 1676 NZ LYS A 99 15.105 -2.976 -5.353 1.00 60.11 N1+ ATOM 0 H LYS A 99 12.035 1.560 -5.079 1.00 65.44 H new ATOM 0 HA LYS A 99 14.661 0.477 -5.000 1.00 2.32 H new ATOM 0 HB2 LYS A 99 12.818 1.413 -7.212 1.00 70.12 H new ATOM 0 HB3 LYS A 99 14.427 0.804 -7.546 1.00 70.12 H new ATOM 0 HG2 LYS A 99 12.803 -0.928 -5.749 1.00 70.31 H new ATOM 0 HG3 LYS A 99 12.150 -0.750 -7.365 1.00 70.31 H new ATOM 0 HD2 LYS A 99 13.533 -2.698 -7.398 1.00 52.12 H new ATOM 0 HD3 LYS A 99 14.390 -1.459 -8.293 1.00 52.12 H new ATOM 0 HE2 LYS A 99 16.130 -2.269 -7.045 1.00 11.33 H new ATOM 0 HE3 LYS A 99 15.570 -1.017 -5.953 1.00 11.33 H new ATOM 0 HZ1 LYS A 99 15.981 -3.067 -4.800 1.00 60.11 H new ATOM 0 HZ2 LYS A 99 14.329 -2.681 -4.727 1.00 60.11 H new ATOM 0 HZ3 LYS A 99 14.872 -3.893 -5.784 1.00 60.11 H new ATOM 1690 N LYS A 100 14.450 3.687 -5.794 1.00 42.13 N ATOM 1691 CA LYS A 100 15.256 4.900 -5.930 1.00 4.50 C ATOM 1692 C LYS A 100 16.001 5.207 -4.638 1.00 64.53 C ATOM 1693 O LYS A 100 17.161 5.604 -4.704 1.00 65.31 O ATOM 1694 CB LYS A 100 14.356 6.058 -6.367 1.00 23.44 C ATOM 1695 CG LYS A 100 15.052 7.419 -6.542 1.00 42.32 C ATOM 1696 CD LYS A 100 15.051 8.241 -5.245 1.00 74.15 C ATOM 1697 CE LYS A 100 15.601 9.640 -5.504 1.00 14.21 C ATOM 1698 NZ LYS A 100 15.702 10.408 -4.250 1.00 55.41 N1+ ATOM 0 H LYS A 100 13.444 3.850 -5.841 1.00 42.13 H new ATOM 0 HA LYS A 100 16.016 4.749 -6.697 1.00 4.50 H new ATOM 0 HB2 LYS A 100 13.883 5.789 -7.312 1.00 23.44 H new ATOM 0 HB3 LYS A 100 13.559 6.171 -5.632 1.00 23.44 H new ATOM 0 HG2 LYS A 100 16.080 7.260 -6.869 1.00 42.32 H new ATOM 0 HG3 LYS A 100 14.551 7.983 -7.328 1.00 42.32 H new ATOM 0 HD2 LYS A 100 14.037 8.309 -4.850 1.00 74.15 H new ATOM 0 HD3 LYS A 100 15.655 7.740 -4.488 1.00 74.15 H new ATOM 0 HE2 LYS A 100 16.583 9.568 -5.971 1.00 14.21 H new ATOM 0 HE3 LYS A 100 14.953 10.165 -6.205 1.00 14.21 H new ATOM 0 HZ1 LYS A 100 16.079 11.356 -4.453 1.00 55.41 H new ATOM 0 HZ2 LYS A 100 14.759 10.495 -3.819 1.00 55.41 H new ATOM 0 HZ3 LYS A 100 16.339 9.916 -3.592 1.00 55.41 H new ATOM 1712 N ARG A 101 15.353 5.080 -3.470 1.00 13.00 N ATOM 1713 CA ARG A 101 16.068 5.248 -2.201 1.00 21.24 C ATOM 1714 C ARG A 101 17.204 4.244 -2.125 1.00 32.44 C ATOM 1715 O ARG A 101 18.299 4.626 -1.710 1.00 41.23 O ATOM 1716 CB ARG A 101 15.132 5.092 -0.993 1.00 43.10 C ATOM 1717 CG ARG A 101 14.927 6.381 -0.197 1.00 13.42 C ATOM 1718 CD ARG A 101 14.467 7.584 -1.035 1.00 31.55 C ATOM 1719 NE ARG A 101 13.914 8.657 -0.192 1.00 14.22 N ATOM 1720 CZ ARG A 101 14.605 9.522 0.560 1.00 32.10 C ATOM 1721 NH1 ARG A 101 15.935 9.543 0.514 1.00 32.33 N1+ ATOM 1722 NH2 ARG A 101 13.952 10.371 1.343 1.00 74.22 N ATOM 0 H ARG A 101 14.360 4.867 -3.380 1.00 13.00 H new ATOM 0 HA ARG A 101 16.470 6.261 -2.168 1.00 21.24 H new ATOM 0 HB2 ARG A 101 14.163 4.733 -1.341 1.00 43.10 H new ATOM 0 HB3 ARG A 101 15.536 4.327 -0.329 1.00 43.10 H new ATOM 0 HG2 ARG A 101 14.190 6.196 0.585 1.00 13.42 H new ATOM 0 HG3 ARG A 101 15.862 6.638 0.301 1.00 13.42 H new ATOM 0 HD2 ARG A 101 15.309 7.970 -1.609 1.00 31.55 H new ATOM 0 HD3 ARG A 101 13.713 7.260 -1.753 1.00 31.55 H new ATOM 0 HE ARG A 101 12.898 8.751 -0.180 1.00 14.22 H new ATOM 0 HH11 ARG A 101 16.434 8.897 -0.097 1.00 32.33 H new ATOM 0 HH12 ARG A 101 16.455 10.205 1.090 1.00 32.33 H new ATOM 0 HH21 ARG A 101 12.932 10.361 1.368 1.00 74.22 H new ATOM 0 HH22 ARG A 101 14.470 11.034 1.920 1.00 74.22 H new