USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 453 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 81 SER OG : rot 30:sc= 1.38 USER MOD Set 1.2: A 92 LYS NZ :NH3+ 174:sc= 1.16 (180deg=0) USER MOD Set 2.1: A 70 CYS SG : rot 155:sc= 3.26 USER MOD Set 2.2: A 72 HIS : no HD1:sc= 0.0503 X(o=1.4,f=1) USER MOD Set 2.3: A 73 CYS SG : rot -45:sc= 1.04 USER MOD Set 2.4: A 75 THR OG1 : rot 138:sc= 1.41 USER MOD Set 2.5: A 90 TYR OH : rot -104:sc= 0.0506 USER MOD Set 2.6: A 91 CYS SG : rot -134:sc= -1.53! USER MOD Set 2.7: A 94 HIS : no HE2:sc= -2.93! C(o=1.4!,f=-0.73!) USER MOD Set 3.1: A 69 CYS SG : rot 159:sc= 0.0244 USER MOD Set 3.2: A 74 HIS : no HD1:sc= 0.0132 X(o=0.038,f=-0.019) USER MOD Set 4.1: A 43 CYS SG : rot -149:sc= 0.433 USER MOD Set 4.2: A 46 CYS SG : rot -100:sc= -0.0216 USER MOD Set 4.3: A 64 HIS : no HE2:sc= -3.09! C(o=-5.5!,f=-8.7!) USER MOD Set 4.4: A 67 CYS SG : rot -40:sc= -2.8! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= -0.0411 (180deg=-0.322) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 157:sc= -0.321 (180deg=-0.991) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -0.0536 X(o=-0.054,f=-0.054) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0977 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 SER OG : rot -84:sc= 1.48 USER MOD Single : A 82 TYR OH : rot 24:sc= 0.238 USER MOD Single : A 86 HIS :FLIP no HE2:sc= -0.0642 F(o=-0.62,f=-0.064) USER MOD Single : A 96 GLN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 97 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 92 N GLU A 41 -16.371 1.536 2.015 1.00 0.35 N ATOM 93 CA GLU A 41 -15.057 1.982 2.434 1.00 0.17 C ATOM 94 C GLU A 41 -14.354 2.582 1.245 1.00 0.12 C ATOM 95 O GLU A 41 -14.600 2.172 0.134 1.00 0.15 O ATOM 96 CB GLU A 41 -14.265 0.779 2.896 1.00 0.50 C ATOM 97 CG GLU A 41 -14.875 0.049 4.060 1.00 0.23 C ATOM 98 CD GLU A 41 -14.732 0.788 5.362 1.00 0.75 C ATOM 99 OE1 GLU A 41 -13.727 0.569 6.063 1.00 1.13 O ATOM 100 OE2 GLU A 41 -15.609 1.579 5.721 1.00 1.27 O ATOM 0 HA GLU A 41 -15.144 2.714 3.237 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -14.159 0.085 2.062 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -13.261 1.103 3.170 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -15.933 -0.121 3.860 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -14.407 -0.931 4.152 1.00 0.23 H new ATOM 107 N THR A 42 -13.487 3.521 1.441 1.00 0.11 N ATOM 108 CA THR A 42 -12.791 4.045 0.297 1.00 0.10 C ATOM 109 C THR A 42 -11.286 3.818 0.480 1.00 0.09 C ATOM 110 O THR A 42 -10.764 3.923 1.591 1.00 0.11 O ATOM 111 CB THR A 42 -13.087 5.526 0.058 1.00 0.13 C ATOM 112 OG1 THR A 42 -14.310 5.880 0.739 1.00 0.15 O ATOM 113 CG2 THR A 42 -13.309 5.750 -1.434 1.00 0.14 C ATOM 0 H THR A 42 -13.245 3.933 2.342 1.00 0.11 H new ATOM 0 HA THR A 42 -13.145 3.514 -0.586 1.00 0.10 H new ATOM 0 HB THR A 42 -12.254 6.127 0.423 1.00 0.13 H new ATOM 0 HG1 THR A 42 -14.504 6.829 0.591 1.00 0.15 H new ATOM 0 HG21 THR A 42 -13.521 6.804 -1.616 1.00 0.14 H new ATOM 0 HG22 THR A 42 -12.413 5.460 -1.983 1.00 0.14 H new ATOM 0 HG23 THR A 42 -14.152 5.147 -1.771 1.00 0.14 H new ATOM 121 N CYS A 43 -10.622 3.508 -0.599 1.00 0.07 N ATOM 122 CA CYS A 43 -9.236 3.115 -0.596 1.00 0.06 C ATOM 123 C CYS A 43 -8.295 4.300 -0.716 1.00 0.09 C ATOM 124 O CYS A 43 -8.643 5.326 -1.284 1.00 0.11 O ATOM 125 CB CYS A 43 -9.050 2.121 -1.735 1.00 0.06 C ATOM 126 SG CYS A 43 -7.424 1.996 -2.481 1.00 0.08 S ATOM 0 H CYS A 43 -11.039 3.521 -1.530 1.00 0.07 H new ATOM 0 HA CYS A 43 -8.983 2.653 0.358 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -9.325 1.133 -1.365 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -9.760 2.376 -2.521 1.00 0.06 H new ATOM 0 HG CYS A 43 -7.545 1.673 -3.734 1.00 0.08 H new ATOM 131 N ALA A 44 -7.102 4.138 -0.156 1.00 0.09 N ATOM 132 CA ALA A 44 -6.077 5.167 -0.190 1.00 0.12 C ATOM 133 C ALA A 44 -5.041 4.928 -1.278 1.00 0.12 C ATOM 134 O ALA A 44 -4.463 5.868 -1.804 1.00 0.14 O ATOM 135 CB ALA A 44 -5.372 5.244 1.136 1.00 0.13 C ATOM 0 H ALA A 44 -6.821 3.289 0.334 1.00 0.09 H new ATOM 0 HA ALA A 44 -6.589 6.104 -0.409 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -4.607 6.019 1.097 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -6.092 5.485 1.918 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -4.905 4.284 1.356 1.00 0.13 H new ATOM 141 N ALA A 45 -4.820 3.671 -1.641 1.00 0.11 N ATOM 142 CA ALA A 45 -3.751 3.352 -2.564 1.00 0.12 C ATOM 143 C ALA A 45 -4.183 3.503 -4.008 1.00 0.13 C ATOM 144 O ALA A 45 -3.366 3.722 -4.881 1.00 0.14 O ATOM 145 CB ALA A 45 -3.215 1.964 -2.295 1.00 0.12 C ATOM 0 H ALA A 45 -5.360 2.870 -1.314 1.00 0.11 H new ATOM 0 HA ALA A 45 -2.948 4.070 -2.398 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -2.412 1.741 -2.998 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -2.830 1.914 -1.277 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -4.016 1.235 -2.416 1.00 0.12 H new ATOM 151 N CYS A 46 -5.465 3.380 -4.248 1.00 0.12 N ATOM 152 CA CYS A 46 -5.989 3.523 -5.586 1.00 0.13 C ATOM 153 C CYS A 46 -7.302 4.326 -5.612 1.00 0.13 C ATOM 154 O CYS A 46 -7.919 4.492 -6.651 1.00 0.14 O ATOM 155 CB CYS A 46 -6.061 2.144 -6.307 1.00 0.12 C ATOM 156 SG CYS A 46 -7.530 1.096 -6.037 1.00 0.11 S ATOM 0 H CYS A 46 -6.166 3.181 -3.535 1.00 0.12 H new ATOM 0 HA CYS A 46 -5.291 4.125 -6.168 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -5.976 2.325 -7.378 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -5.184 1.569 -6.010 1.00 0.12 H new ATOM 0 HG CYS A 46 -7.254 0.180 -5.157 1.00 0.11 H new ATOM 161 N GLN A 47 -7.685 4.845 -4.423 1.00 0.12 N ATOM 162 CA GLN A 47 -8.894 5.681 -4.201 1.00 0.13 C ATOM 163 C GLN A 47 -10.175 5.173 -4.872 1.00 0.12 C ATOM 164 O GLN A 47 -10.934 5.930 -5.467 1.00 0.14 O ATOM 165 CB GLN A 47 -8.635 7.138 -4.507 1.00 0.15 C ATOM 166 CG GLN A 47 -7.576 7.735 -3.606 1.00 0.15 C ATOM 167 CD GLN A 47 -7.169 9.143 -3.993 1.00 0.19 C ATOM 168 OE1 GLN A 47 -7.215 9.533 -5.167 1.00 1.04 O ATOM 169 NE2 GLN A 47 -6.748 9.911 -3.031 1.00 1.17 N ATOM 0 H GLN A 47 -7.150 4.692 -3.568 1.00 0.12 H new ATOM 0 HA GLN A 47 -9.095 5.586 -3.134 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -8.323 7.239 -5.547 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -9.562 7.700 -4.396 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -7.946 7.742 -2.581 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -6.694 7.094 -3.622 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -6.722 9.561 -2.073 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -6.444 10.863 -3.234 1.00 1.17 H new ATOM 178 N LYS A 48 -10.400 3.902 -4.744 1.00 0.11 N ATOM 179 CA LYS A 48 -11.562 3.226 -5.280 1.00 0.11 C ATOM 180 C LYS A 48 -12.318 2.700 -4.093 1.00 0.09 C ATOM 181 O LYS A 48 -11.710 2.486 -3.047 1.00 0.07 O ATOM 182 CB LYS A 48 -11.129 2.058 -6.178 1.00 0.12 C ATOM 183 CG LYS A 48 -10.245 2.447 -7.353 1.00 0.14 C ATOM 184 CD LYS A 48 -10.939 3.356 -8.338 1.00 0.17 C ATOM 185 CE LYS A 48 -12.069 2.641 -9.073 1.00 0.21 C ATOM 186 NZ LYS A 48 -11.589 1.462 -9.840 1.00 1.20 N ATOM 0 H LYS A 48 -9.764 3.277 -4.248 1.00 0.11 H new ATOM 0 HA LYS A 48 -12.171 3.900 -5.883 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -10.597 1.328 -5.568 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -12.021 1.563 -6.562 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -9.349 2.943 -6.978 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -9.917 1.544 -7.869 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -11.339 4.223 -7.812 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -10.214 3.729 -9.061 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -12.822 2.321 -8.353 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -12.556 3.340 -9.753 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -12.336 1.143 -10.490 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -10.743 1.724 -10.386 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -11.352 0.693 -9.182 1.00 1.20 H new ATOM 200 N THR A 49 -13.605 2.561 -4.201 1.00 0.11 N ATOM 201 CA THR A 49 -14.383 2.062 -3.104 1.00 0.10 C ATOM 202 C THR A 49 -14.066 0.579 -2.868 1.00 0.09 C ATOM 203 O THR A 49 -14.090 -0.231 -3.808 1.00 0.10 O ATOM 204 CB THR A 49 -15.862 2.238 -3.376 1.00 0.13 C ATOM 205 OG1 THR A 49 -16.087 3.533 -3.971 1.00 0.14 O ATOM 206 CG2 THR A 49 -16.635 2.166 -2.082 1.00 0.14 C ATOM 0 H THR A 49 -14.141 2.786 -5.039 1.00 0.11 H new ATOM 0 HA THR A 49 -14.125 2.630 -2.210 1.00 0.10 H new ATOM 0 HB THR A 49 -16.194 1.448 -4.049 1.00 0.13 H new ATOM 0 HG1 THR A 49 -17.044 3.649 -4.150 1.00 0.14 H new ATOM 0 HG21 THR A 49 -17.698 2.293 -2.286 1.00 0.14 H new ATOM 0 HG22 THR A 49 -16.469 1.196 -1.613 1.00 0.14 H new ATOM 0 HG23 THR A 49 -16.297 2.956 -1.412 1.00 0.14 H new ATOM 214 N VAL A 50 -13.748 0.241 -1.642 1.00 0.07 N ATOM 215 CA VAL A 50 -13.372 -1.103 -1.294 1.00 0.07 C ATOM 216 C VAL A 50 -14.568 -1.768 -0.699 1.00 0.08 C ATOM 217 O VAL A 50 -15.261 -1.176 0.135 1.00 0.08 O ATOM 218 CB VAL A 50 -12.244 -1.162 -0.227 1.00 0.06 C ATOM 219 CG1 VAL A 50 -11.307 -2.289 -0.552 1.00 0.06 C ATOM 220 CG2 VAL A 50 -11.508 0.149 -0.124 1.00 0.06 C ATOM 0 H VAL A 50 -13.743 0.893 -0.858 1.00 0.07 H new ATOM 0 HA VAL A 50 -13.010 -1.588 -2.201 1.00 0.07 H new ATOM 0 HB VAL A 50 -12.695 -1.346 0.748 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -10.515 -2.331 0.196 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -11.856 -3.230 -0.552 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -10.868 -2.125 -1.536 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -10.727 0.069 0.632 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -11.058 0.390 -1.087 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -12.206 0.937 0.158 1.00 0.06 H new ATOM 230 N TYR A 51 -14.828 -2.951 -1.113 1.00 0.09 N ATOM 231 CA TYR A 51 -15.920 -3.698 -0.585 1.00 0.11 C ATOM 232 C TYR A 51 -15.308 -4.810 0.249 1.00 0.10 C ATOM 233 O TYR A 51 -14.154 -5.132 0.006 1.00 0.10 O ATOM 234 CB TYR A 51 -16.773 -4.223 -1.745 1.00 0.14 C ATOM 235 CG TYR A 51 -17.197 -3.134 -2.701 1.00 0.23 C ATOM 236 CD1 TYR A 51 -17.998 -2.113 -2.268 1.00 0.21 C ATOM 237 CD2 TYR A 51 -16.791 -3.133 -4.024 1.00 0.43 C ATOM 238 CE1 TYR A 51 -18.400 -1.103 -3.113 1.00 0.32 C ATOM 239 CE2 TYR A 51 -17.183 -2.129 -4.887 1.00 0.57 C ATOM 240 CZ TYR A 51 -17.990 -1.115 -4.423 1.00 0.50 C ATOM 241 OH TYR A 51 -18.388 -0.104 -5.273 1.00 0.64 O ATOM 0 H TYR A 51 -14.290 -3.436 -1.831 1.00 0.09 H new ATOM 0 HA TYR A 51 -16.584 -3.102 0.041 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -16.209 -4.980 -2.291 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -17.660 -4.714 -1.344 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -18.323 -2.099 -1.238 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -16.158 -3.929 -4.387 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -19.033 -0.308 -2.748 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -16.859 -2.139 -5.917 1.00 0.57 H new ATOM 0 HH TYR A 51 -18.012 -0.259 -6.165 1.00 0.64 H new ATOM 251 N PRO A 52 -16.031 -5.411 1.230 1.00 0.11 N ATOM 252 CA PRO A 52 -15.458 -6.396 2.194 1.00 0.12 C ATOM 253 C PRO A 52 -14.584 -7.486 1.558 1.00 0.15 C ATOM 254 O PRO A 52 -13.553 -7.865 2.118 1.00 0.16 O ATOM 255 CB PRO A 52 -16.688 -7.018 2.819 1.00 0.14 C ATOM 256 CG PRO A 52 -17.711 -5.938 2.778 1.00 0.14 C ATOM 257 CD PRO A 52 -17.460 -5.168 1.509 1.00 0.13 C ATOM 0 HA PRO A 52 -14.783 -5.900 2.891 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -17.015 -7.896 2.263 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -16.493 -7.342 3.841 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -18.718 -6.355 2.787 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -17.627 -5.289 3.650 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -18.093 -5.521 0.695 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -17.668 -4.106 1.637 1.00 0.13 H new ATOM 265 N MET A 53 -14.960 -7.920 0.374 1.00 0.17 N ATOM 266 CA MET A 53 -14.234 -8.936 -0.376 1.00 0.21 C ATOM 267 C MET A 53 -12.794 -8.490 -0.711 1.00 0.17 C ATOM 268 O MET A 53 -11.877 -9.306 -0.773 1.00 0.19 O ATOM 269 CB MET A 53 -14.997 -9.223 -1.662 1.00 0.27 C ATOM 270 CG MET A 53 -14.386 -10.287 -2.539 1.00 0.35 C ATOM 271 SD MET A 53 -15.270 -10.484 -4.109 1.00 0.46 S ATOM 272 CE MET A 53 -15.092 -8.842 -4.824 1.00 1.58 C ATOM 0 H MET A 53 -15.791 -7.575 -0.106 1.00 0.17 H new ATOM 0 HA MET A 53 -14.159 -9.833 0.239 1.00 0.21 H new ATOM 0 HB2 MET A 53 -16.013 -9.524 -1.405 1.00 0.27 H new ATOM 0 HB3 MET A 53 -15.073 -8.299 -2.236 1.00 0.27 H new ATOM 0 HG2 MET A 53 -13.345 -10.033 -2.741 1.00 0.35 H new ATOM 0 HG3 MET A 53 -14.385 -11.237 -2.005 1.00 0.35 H new ATOM 0 HE1 MET A 53 -15.204 -8.902 -5.907 1.00 1.58 H new ATOM 0 HE2 MET A 53 -15.858 -8.183 -4.416 1.00 1.58 H new ATOM 0 HE3 MET A 53 -14.106 -8.445 -4.583 1.00 1.58 H new ATOM 282 N GLU A 54 -12.606 -7.203 -0.909 1.00 0.14 N ATOM 283 CA GLU A 54 -11.317 -6.661 -1.308 1.00 0.12 C ATOM 284 C GLU A 54 -10.706 -5.845 -0.181 1.00 0.09 C ATOM 285 O GLU A 54 -9.513 -5.554 -0.190 1.00 0.08 O ATOM 286 CB GLU A 54 -11.528 -5.745 -2.496 1.00 0.12 C ATOM 287 CG GLU A 54 -12.290 -6.386 -3.627 1.00 0.16 C ATOM 288 CD GLU A 54 -12.501 -5.451 -4.780 1.00 0.19 C ATOM 289 OE1 GLU A 54 -13.423 -4.617 -4.713 1.00 0.26 O ATOM 290 OE2 GLU A 54 -11.753 -5.542 -5.783 1.00 0.19 O ATOM 0 H GLU A 54 -13.338 -6.501 -0.799 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.648 -7.485 -1.556 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -12.064 -4.855 -2.167 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -10.557 -5.414 -2.865 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -11.749 -7.267 -3.972 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -13.257 -6.730 -3.260 1.00 0.16 H new ATOM 297 N ARG A 55 -11.545 -5.474 0.768 1.00 0.09 N ATOM 298 CA ARG A 55 -11.185 -4.598 1.860 1.00 0.08 C ATOM 299 C ARG A 55 -10.217 -5.217 2.830 1.00 0.08 C ATOM 300 O ARG A 55 -10.538 -6.140 3.585 1.00 0.10 O ATOM 301 CB ARG A 55 -12.430 -4.061 2.551 1.00 0.10 C ATOM 302 CG ARG A 55 -12.206 -3.322 3.847 1.00 0.16 C ATOM 303 CD ARG A 55 -13.506 -3.198 4.604 1.00 0.29 C ATOM 304 NE ARG A 55 -13.420 -2.256 5.723 1.00 0.45 N ATOM 305 CZ ARG A 55 -13.669 -2.526 7.001 1.00 0.81 C ATOM 306 NH1 ARG A 55 -13.775 -3.781 7.431 1.00 1.29 N ATOM 307 NH2 ARG A 55 -13.781 -1.521 7.850 1.00 0.89 N ATOM 0 H ARG A 55 -12.517 -5.782 0.799 1.00 0.09 H new ATOM 0 HA ARG A 55 -10.648 -3.755 1.424 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -12.944 -3.393 1.860 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -13.102 -4.897 2.745 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -11.472 -3.851 4.454 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -11.798 -2.332 3.644 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -14.290 -2.873 3.920 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -13.797 -4.178 4.981 1.00 0.29 H new ATOM 0 HE ARG A 55 -13.142 -1.300 5.500 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -13.665 -4.555 6.776 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -13.966 -3.968 8.415 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -13.677 -0.561 7.521 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -13.972 -1.704 8.835 1.00 0.89 H new ATOM 321 N LEU A 56 -9.048 -4.722 2.759 1.00 0.08 N ATOM 322 CA LEU A 56 -7.974 -5.052 3.612 1.00 0.09 C ATOM 323 C LEU A 56 -7.567 -3.777 4.333 1.00 0.10 C ATOM 324 O LEU A 56 -7.845 -2.677 3.855 1.00 0.11 O ATOM 325 CB LEU A 56 -6.836 -5.638 2.735 1.00 0.11 C ATOM 326 CG LEU A 56 -5.486 -5.967 3.382 1.00 0.10 C ATOM 327 CD1 LEU A 56 -4.777 -6.971 2.536 1.00 0.11 C ATOM 328 CD2 LEU A 56 -4.606 -4.734 3.449 1.00 0.14 C ATOM 0 H LEU A 56 -8.795 -4.027 2.056 1.00 0.08 H new ATOM 0 HA LEU A 56 -8.232 -5.800 4.361 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -7.212 -6.553 2.278 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -6.649 -4.932 1.926 1.00 0.11 H new ATOM 0 HG LEU A 56 -5.672 -6.345 4.387 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -3.815 -7.212 2.987 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -5.380 -7.876 2.462 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -4.617 -6.559 1.539 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -3.653 -4.992 3.912 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -4.430 -4.358 2.441 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -5.101 -3.965 4.042 1.00 0.14 H new ATOM 340 N VAL A 57 -6.969 -3.904 5.474 1.00 0.12 N ATOM 341 CA VAL A 57 -6.500 -2.750 6.177 1.00 0.14 C ATOM 342 C VAL A 57 -5.012 -2.869 6.510 1.00 0.16 C ATOM 343 O VAL A 57 -4.606 -3.632 7.396 1.00 0.21 O ATOM 344 CB VAL A 57 -7.379 -2.396 7.426 1.00 0.17 C ATOM 345 CG1 VAL A 57 -7.580 -3.583 8.354 1.00 0.17 C ATOM 346 CG2 VAL A 57 -6.809 -1.194 8.180 1.00 0.22 C ATOM 0 H VAL A 57 -6.793 -4.794 5.940 1.00 0.12 H new ATOM 0 HA VAL A 57 -6.609 -1.900 5.503 1.00 0.14 H new ATOM 0 HB VAL A 57 -8.365 -2.125 7.048 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -8.196 -3.282 9.202 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -8.077 -4.388 7.813 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -6.612 -3.931 8.714 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -7.440 -0.972 9.041 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -5.799 -1.423 8.520 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -6.782 -0.329 7.518 1.00 0.22 H new ATOM 356 N ALA A 58 -4.201 -2.144 5.772 1.00 0.15 N ATOM 357 CA ALA A 58 -2.766 -2.137 6.007 1.00 0.18 C ATOM 358 C ALA A 58 -2.421 -0.783 6.522 1.00 0.22 C ATOM 359 O ALA A 58 -2.929 0.202 5.986 1.00 0.23 O ATOM 360 CB ALA A 58 -1.978 -2.407 4.705 1.00 0.19 C ATOM 0 H ALA A 58 -4.507 -1.549 5.002 1.00 0.15 H new ATOM 0 HA ALA A 58 -2.502 -2.922 6.715 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -0.909 -2.395 4.917 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -2.257 -3.382 4.306 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -2.211 -1.635 3.972 1.00 0.19 H new ATOM 366 N ASP A 59 -1.567 -0.705 7.553 1.00 0.29 N ATOM 367 CA ASP A 59 -1.168 0.599 8.131 1.00 0.37 C ATOM 368 C ASP A 59 -2.352 1.467 8.500 1.00 0.53 C ATOM 369 O ASP A 59 -2.315 2.712 8.379 1.00 1.24 O ATOM 370 CB ASP A 59 -0.209 1.365 7.233 1.00 0.33 C ATOM 371 CG ASP A 59 0.885 0.522 6.570 1.00 0.29 C ATOM 372 OD1 ASP A 59 0.600 -0.327 5.711 1.00 0.36 O ATOM 373 OD2 ASP A 59 2.073 0.723 6.935 1.00 0.40 O ATOM 0 H ASP A 59 -1.141 -1.515 8.003 1.00 0.29 H new ATOM 0 HA ASP A 59 -0.641 0.353 9.053 1.00 0.37 H new ATOM 0 HB2 ASP A 59 -0.786 1.860 6.452 1.00 0.33 H new ATOM 0 HB3 ASP A 59 0.267 2.149 7.823 1.00 0.33 H new ATOM 378 N LYS A 60 -3.422 0.795 8.893 1.00 0.32 N ATOM 379 CA LYS A 60 -4.684 1.395 9.300 1.00 0.28 C ATOM 380 C LYS A 60 -5.457 2.012 8.101 1.00 0.21 C ATOM 381 O LYS A 60 -6.587 2.504 8.248 1.00 0.23 O ATOM 382 CB LYS A 60 -4.478 2.388 10.443 1.00 0.32 C ATOM 383 CG LYS A 60 -5.754 2.904 11.076 1.00 0.35 C ATOM 384 CD LYS A 60 -5.463 3.853 12.228 1.00 0.59 C ATOM 385 CE LYS A 60 -4.757 5.122 11.750 1.00 1.67 C ATOM 386 NZ LYS A 60 -4.387 6.007 12.868 1.00 2.54 N ATOM 0 H LYS A 60 -3.436 -0.224 8.939 1.00 0.32 H new ATOM 0 HA LYS A 60 -5.319 0.596 9.682 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -3.874 1.911 11.215 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -3.906 3.237 10.069 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -6.353 3.417 10.323 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -6.347 2.064 11.437 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -6.396 4.120 12.724 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -4.842 3.348 12.968 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -3.861 4.849 11.193 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -5.408 5.661 11.062 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -3.911 6.854 12.497 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -5.244 6.289 13.385 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -3.744 5.503 13.512 1.00 2.54 H new ATOM 400 N LEU A 61 -4.869 1.964 6.928 1.00 0.17 N ATOM 401 CA LEU A 61 -5.526 2.429 5.726 1.00 0.13 C ATOM 402 C LEU A 61 -6.370 1.323 5.156 1.00 0.10 C ATOM 403 O LEU A 61 -5.951 0.162 5.135 1.00 0.10 O ATOM 404 CB LEU A 61 -4.518 2.859 4.700 1.00 0.16 C ATOM 405 CG LEU A 61 -3.614 4.021 5.071 1.00 0.19 C ATOM 406 CD1 LEU A 61 -2.567 4.192 4.008 1.00 0.19 C ATOM 407 CD2 LEU A 61 -4.420 5.302 5.203 1.00 0.23 C ATOM 0 H LEU A 61 -3.926 1.604 6.779 1.00 0.17 H new ATOM 0 HA LEU A 61 -6.152 3.284 5.983 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -3.888 2.001 4.463 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -5.053 3.123 3.788 1.00 0.16 H new ATOM 0 HG LEU A 61 -3.139 3.809 6.029 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -1.915 5.025 4.270 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -1.976 3.280 3.930 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -3.049 4.395 3.052 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -3.756 6.124 5.469 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -4.909 5.523 4.254 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -5.174 5.179 5.980 1.00 0.23 H new ATOM 419 N ILE A 62 -7.535 1.659 4.691 1.00 0.09 N ATOM 420 CA ILE A 62 -8.429 0.666 4.177 1.00 0.07 C ATOM 421 C ILE A 62 -8.296 0.631 2.665 1.00 0.06 C ATOM 422 O ILE A 62 -8.523 1.643 1.996 1.00 0.06 O ATOM 423 CB ILE A 62 -9.902 0.989 4.520 1.00 0.08 C ATOM 424 CG1 ILE A 62 -10.085 1.373 5.994 1.00 0.20 C ATOM 425 CG2 ILE A 62 -10.742 -0.213 4.228 1.00 0.11 C ATOM 426 CD1 ILE A 62 -9.812 0.261 6.983 1.00 0.46 C ATOM 0 H ILE A 62 -7.889 2.615 4.657 1.00 0.09 H new ATOM 0 HA ILE A 62 -8.167 -0.291 4.629 1.00 0.07 H new ATOM 0 HB ILE A 62 -10.205 1.841 3.912 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -9.425 2.210 6.220 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -11.107 1.724 6.138 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -11.783 0.004 4.467 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -10.657 -0.468 3.172 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -10.399 -1.052 4.833 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -9.968 0.629 7.997 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -10.489 -0.571 6.791 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -8.782 -0.078 6.875 1.00 0.46 H new ATOM 438 N PHE A 63 -7.896 -0.493 2.139 1.00 0.05 N ATOM 439 CA PHE A 63 -7.740 -0.663 0.723 1.00 0.05 C ATOM 440 C PHE A 63 -7.757 -2.076 0.217 1.00 0.04 C ATOM 441 O PHE A 63 -7.704 -3.020 0.976 1.00 0.05 O ATOM 442 CB PHE A 63 -6.614 0.166 0.118 1.00 0.07 C ATOM 443 CG PHE A 63 -5.296 0.106 0.814 1.00 0.09 C ATOM 444 CD1 PHE A 63 -4.727 -1.073 1.273 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.631 1.275 1.017 1.00 0.10 C ATOM 446 CE1 PHE A 63 -3.508 -1.040 1.920 1.00 0.14 C ATOM 447 CE2 PHE A 63 -3.439 1.306 1.645 1.00 0.12 C ATOM 448 CZ PHE A 63 -2.860 0.165 2.103 1.00 0.13 C ATOM 0 H PHE A 63 -7.667 -1.323 2.686 1.00 0.05 H new ATOM 0 HA PHE A 63 -8.671 -0.244 0.343 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -6.470 -0.155 -0.914 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -6.936 1.207 0.086 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -5.236 -2.014 1.125 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -5.068 2.199 0.667 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -3.062 -1.955 2.282 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -2.937 2.251 1.786 1.00 0.12 H new ATOM 0 HZ PHE A 63 -1.904 0.201 2.604 1.00 0.13 H new ATOM 458 N HIS A 64 -7.914 -2.175 -1.078 1.00 0.04 N ATOM 459 CA HIS A 64 -7.884 -3.413 -1.827 1.00 0.04 C ATOM 460 C HIS A 64 -6.514 -4.047 -1.639 1.00 0.06 C ATOM 461 O HIS A 64 -5.475 -3.393 -1.766 1.00 0.08 O ATOM 462 CB HIS A 64 -8.079 -3.084 -3.324 1.00 0.05 C ATOM 463 CG HIS A 64 -9.237 -2.194 -3.624 1.00 0.05 C ATOM 464 ND1 HIS A 64 -9.148 -0.813 -3.510 1.00 0.06 N ATOM 465 CD2 HIS A 64 -10.491 -2.516 -3.977 1.00 0.06 C ATOM 466 CE1 HIS A 64 -10.347 -0.353 -3.798 1.00 0.06 C ATOM 467 NE2 HIS A 64 -11.193 -1.341 -4.087 1.00 0.07 N ATOM 0 H HIS A 64 -8.074 -1.360 -1.670 1.00 0.04 H new ATOM 0 HA HIS A 64 -8.667 -4.090 -1.486 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -7.170 -2.613 -3.699 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -8.204 -4.017 -3.873 1.00 0.05 H new ATOM 0 HD1 HIS A 64 -8.324 -0.268 -3.256 1.00 0.06 H new ATOM 0 HD2 HIS A 64 -10.876 -3.511 -4.143 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -10.612 0.694 -3.800 1.00 0.06 H new ATOM 475 N ASN A 65 -6.536 -5.314 -1.338 1.00 0.06 N ATOM 476 CA ASN A 65 -5.339 -6.094 -1.041 1.00 0.07 C ATOM 477 C ASN A 65 -4.313 -6.061 -2.172 1.00 0.08 C ATOM 478 O ASN A 65 -3.113 -6.073 -1.926 1.00 0.10 O ATOM 479 CB ASN A 65 -5.716 -7.555 -0.683 1.00 0.09 C ATOM 480 CG ASN A 65 -6.364 -8.341 -1.821 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.583 -8.290 -2.016 1.00 1.06 O ATOM 482 ND2 ASN A 65 -5.580 -9.090 -2.554 1.00 1.07 N ATOM 0 H ASN A 65 -7.398 -5.857 -1.288 1.00 0.06 H new ATOM 0 HA ASN A 65 -4.865 -5.627 -0.178 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -4.816 -8.080 -0.362 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -6.398 -7.543 0.167 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -5.972 -9.652 -3.310 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -4.577 -9.112 -2.370 1.00 1.07 H new ATOM 489 N SER A 66 -4.789 -6.120 -3.376 1.00 0.09 N ATOM 490 CA SER A 66 -3.982 -6.105 -4.560 1.00 0.12 C ATOM 491 C SER A 66 -3.440 -4.717 -5.015 1.00 0.11 C ATOM 492 O SER A 66 -2.530 -4.663 -5.847 1.00 0.15 O ATOM 493 CB SER A 66 -4.770 -6.775 -5.651 1.00 0.16 C ATOM 494 OG SER A 66 -6.117 -6.295 -5.653 1.00 0.17 O ATOM 0 H SER A 66 -5.788 -6.182 -3.571 1.00 0.09 H new ATOM 0 HA SER A 66 -3.065 -6.644 -4.323 1.00 0.12 H new ATOM 0 HB2 SER A 66 -4.305 -6.580 -6.618 1.00 0.16 H new ATOM 0 HB3 SER A 66 -4.761 -7.855 -5.505 1.00 0.16 H new ATOM 0 HG SER A 66 -6.621 -6.737 -6.368 1.00 0.17 H new ATOM 500 N CYS A 67 -3.943 -3.608 -4.465 1.00 0.08 N ATOM 501 CA CYS A 67 -3.685 -2.326 -5.139 1.00 0.09 C ATOM 502 C CYS A 67 -2.475 -1.548 -4.672 1.00 0.10 C ATOM 503 O CYS A 67 -1.962 -0.712 -5.421 1.00 0.20 O ATOM 504 CB CYS A 67 -4.916 -1.422 -5.170 1.00 0.09 C ATOM 505 SG CYS A 67 -5.605 -0.991 -3.582 1.00 0.07 S ATOM 0 H CYS A 67 -4.497 -3.563 -3.610 1.00 0.08 H new ATOM 0 HA CYS A 67 -3.439 -2.645 -6.152 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -4.654 -0.502 -5.693 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -5.690 -1.914 -5.759 1.00 0.09 H new ATOM 0 HG CYS A 67 -5.574 -2.029 -2.799 1.00 0.07 H new ATOM 510 N PHE A 68 -2.014 -1.768 -3.475 1.00 0.09 N ATOM 511 CA PHE A 68 -0.914 -0.962 -3.009 1.00 0.09 C ATOM 512 C PHE A 68 0.420 -1.501 -3.470 1.00 0.07 C ATOM 513 O PHE A 68 0.995 -2.407 -2.871 1.00 0.07 O ATOM 514 CB PHE A 68 -0.945 -0.681 -1.502 1.00 0.10 C ATOM 515 CG PHE A 68 -1.047 -1.848 -0.569 1.00 0.09 C ATOM 516 CD1 PHE A 68 -2.169 -2.665 -0.535 1.00 0.10 C ATOM 517 CD2 PHE A 68 -0.017 -2.099 0.307 1.00 0.10 C ATOM 518 CE1 PHE A 68 -2.245 -3.709 0.366 1.00 0.11 C ATOM 519 CE2 PHE A 68 -0.091 -3.128 1.202 1.00 0.12 C ATOM 520 CZ PHE A 68 -1.198 -3.931 1.233 1.00 0.10 C ATOM 0 H PHE A 68 -2.363 -2.470 -2.822 1.00 0.09 H new ATOM 0 HA PHE A 68 -1.046 0.012 -3.480 1.00 0.09 H new ATOM 0 HB2 PHE A 68 -0.041 -0.128 -1.247 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -1.789 -0.020 -1.303 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -2.987 -2.483 -1.217 1.00 0.10 H new ATOM 0 HD2 PHE A 68 0.863 -1.473 0.287 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -3.117 -4.345 0.391 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.725 -3.308 1.886 1.00 0.12 H new ATOM 0 HZ PHE A 68 -1.251 -4.744 1.942 1.00 0.10 H new ATOM 530 N CYS A 69 0.879 -0.958 -4.544 1.00 0.07 N ATOM 531 CA CYS A 69 2.126 -1.318 -5.123 1.00 0.07 C ATOM 532 C CYS A 69 3.110 -0.212 -4.839 1.00 0.06 C ATOM 533 O CYS A 69 2.708 0.855 -4.351 1.00 0.06 O ATOM 534 CB CYS A 69 1.965 -1.494 -6.636 1.00 0.09 C ATOM 535 SG CYS A 69 0.678 -2.671 -7.108 1.00 0.12 S ATOM 0 H CYS A 69 0.383 -0.230 -5.058 1.00 0.07 H new ATOM 0 HA CYS A 69 2.481 -2.258 -4.701 1.00 0.07 H new ATOM 0 HB2 CYS A 69 1.738 -0.526 -7.082 1.00 0.09 H new ATOM 0 HB3 CYS A 69 2.915 -1.823 -7.056 1.00 0.09 H new ATOM 0 HG CYS A 69 0.306 -2.439 -8.332 1.00 0.12 H new ATOM 541 N CYS A 70 4.380 -0.460 -5.105 1.00 0.05 N ATOM 542 CA CYS A 70 5.393 0.549 -4.923 1.00 0.05 C ATOM 543 C CYS A 70 5.072 1.766 -5.756 1.00 0.06 C ATOM 544 O CYS A 70 4.610 1.685 -6.891 1.00 0.08 O ATOM 545 CB CYS A 70 6.790 -0.010 -5.221 1.00 0.05 C ATOM 546 SG CYS A 70 8.156 1.202 -5.268 1.00 0.06 S ATOM 0 H CYS A 70 4.729 -1.355 -5.448 1.00 0.05 H new ATOM 0 HA CYS A 70 5.399 0.858 -3.878 1.00 0.05 H new ATOM 0 HB2 CYS A 70 7.025 -0.761 -4.467 1.00 0.05 H new ATOM 0 HB3 CYS A 70 6.755 -0.523 -6.182 1.00 0.05 H new ATOM 0 HG CYS A 70 9.279 0.601 -5.007 1.00 0.06 H new ATOM 551 N LYS A 71 5.238 2.878 -5.131 1.00 0.09 N ATOM 552 CA LYS A 71 4.929 4.143 -5.705 1.00 0.11 C ATOM 553 C LYS A 71 5.930 4.503 -6.776 1.00 0.12 C ATOM 554 O LYS A 71 5.604 5.195 -7.717 1.00 0.16 O ATOM 555 CB LYS A 71 4.906 5.208 -4.616 1.00 0.14 C ATOM 556 CG LYS A 71 4.331 6.579 -5.006 1.00 0.17 C ATOM 557 CD LYS A 71 2.809 6.599 -5.211 1.00 0.30 C ATOM 558 CE LYS A 71 2.415 6.119 -6.579 1.00 0.55 C ATOM 559 NZ LYS A 71 1.007 6.413 -6.884 1.00 1.33 N ATOM 0 H LYS A 71 5.602 2.936 -4.180 1.00 0.09 H new ATOM 0 HA LYS A 71 3.945 4.088 -6.170 1.00 0.11 H new ATOM 0 HB2 LYS A 71 4.329 4.823 -3.775 1.00 0.14 H new ATOM 0 HB3 LYS A 71 5.926 5.355 -4.262 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.590 7.301 -4.231 1.00 0.17 H new ATOM 0 HG3 LYS A 71 4.813 6.912 -5.925 1.00 0.17 H new ATOM 0 HD2 LYS A 71 2.334 5.972 -4.457 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.437 7.613 -5.062 1.00 0.30 H new ATOM 0 HE2 LYS A 71 3.053 6.591 -7.326 1.00 0.55 H new ATOM 0 HE3 LYS A 71 2.584 5.044 -6.648 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 0.778 6.065 -7.837 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 0.395 5.942 -6.187 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 0.850 7.440 -6.844 1.00 1.33 H new ATOM 573 N HIS A 72 7.125 3.976 -6.662 1.00 0.11 N ATOM 574 CA HIS A 72 8.169 4.340 -7.582 1.00 0.12 C ATOM 575 C HIS A 72 8.285 3.315 -8.734 1.00 0.11 C ATOM 576 O HIS A 72 8.765 3.638 -9.815 1.00 0.13 O ATOM 577 CB HIS A 72 9.478 4.509 -6.822 1.00 0.13 C ATOM 578 CG HIS A 72 10.495 5.371 -7.509 1.00 0.18 C ATOM 579 ND1 HIS A 72 10.657 6.692 -7.151 1.00 0.24 N ATOM 580 CD2 HIS A 72 11.385 5.064 -8.470 1.00 0.20 C ATOM 581 CE1 HIS A 72 11.651 7.150 -7.903 1.00 0.27 C ATOM 582 NE2 HIS A 72 12.113 6.199 -8.714 1.00 0.26 N ATOM 0 H HIS A 72 7.395 3.300 -5.947 1.00 0.11 H new ATOM 0 HA HIS A 72 7.922 5.294 -8.048 1.00 0.12 H new ATOM 0 HB2 HIS A 72 9.261 4.936 -5.843 1.00 0.13 H new ATOM 0 HB3 HIS A 72 9.913 3.524 -6.651 1.00 0.13 H new ATOM 0 HD2 HIS A 72 11.503 4.107 -8.956 1.00 0.20 H new ATOM 0 HE1 HIS A 72 12.034 8.159 -7.863 1.00 0.27 H new ATOM 0 HE2 HIS A 72 12.869 6.298 -9.391 1.00 0.26 H new ATOM 590 N CYS A 73 7.838 2.088 -8.499 1.00 0.09 N ATOM 591 CA CYS A 73 7.813 1.079 -9.517 1.00 0.09 C ATOM 592 C CYS A 73 6.574 0.260 -9.276 1.00 0.08 C ATOM 593 O CYS A 73 6.267 -0.015 -8.132 1.00 0.07 O ATOM 594 CB CYS A 73 9.058 0.202 -9.433 1.00 0.10 C ATOM 595 SG CYS A 73 9.176 -0.943 -8.025 1.00 0.08 S ATOM 0 H CYS A 73 7.486 1.777 -7.594 1.00 0.09 H new ATOM 0 HA CYS A 73 7.802 1.525 -10.511 1.00 0.09 H new ATOM 0 HB2 CYS A 73 9.121 -0.383 -10.350 1.00 0.10 H new ATOM 0 HB3 CYS A 73 9.930 0.855 -9.411 1.00 0.10 H new ATOM 0 HG CYS A 73 8.839 -0.324 -6.933 1.00 0.08 H new ATOM 600 N HIS A 74 5.876 -0.157 -10.303 1.00 0.10 N ATOM 601 CA HIS A 74 4.601 -0.863 -10.120 1.00 0.10 C ATOM 602 C HIS A 74 4.810 -2.352 -9.715 1.00 0.10 C ATOM 603 O HIS A 74 4.338 -3.292 -10.357 1.00 0.13 O ATOM 604 CB HIS A 74 3.737 -0.719 -11.364 1.00 0.13 C ATOM 605 CG HIS A 74 2.323 -1.140 -11.162 1.00 1.21 C ATOM 606 ND1 HIS A 74 1.752 -2.199 -11.813 1.00 1.81 N ATOM 607 CD2 HIS A 74 1.363 -0.624 -10.371 1.00 2.26 C ATOM 608 CE1 HIS A 74 0.504 -2.318 -11.430 1.00 2.72 C ATOM 609 NE2 HIS A 74 0.249 -1.373 -10.555 1.00 3.02 N ATOM 0 H HIS A 74 6.155 -0.028 -11.276 1.00 0.10 H new ATOM 0 HA HIS A 74 4.071 -0.399 -9.288 1.00 0.10 H new ATOM 0 HB2 HIS A 74 3.754 0.321 -11.689 1.00 0.13 H new ATOM 0 HB3 HIS A 74 4.172 -1.312 -12.169 1.00 0.13 H new ATOM 0 HD2 HIS A 74 1.462 0.227 -9.713 1.00 2.26 H new ATOM 0 HE1 HIS A 74 -0.195 -3.066 -11.775 1.00 2.72 H new ATOM 0 HE2 HIS A 74 -0.646 -1.226 -10.088 1.00 3.02 H new ATOM 618 N THR A 75 5.512 -2.497 -8.650 1.00 0.10 N ATOM 619 CA THR A 75 5.818 -3.728 -7.997 1.00 0.10 C ATOM 620 C THR A 75 4.729 -4.044 -6.963 1.00 0.10 C ATOM 621 O THR A 75 4.476 -3.231 -6.050 1.00 0.10 O ATOM 622 CB THR A 75 7.215 -3.566 -7.326 1.00 0.10 C ATOM 623 OG1 THR A 75 8.271 -3.746 -8.264 1.00 0.11 O ATOM 624 CG2 THR A 75 7.422 -4.399 -6.078 1.00 0.10 C ATOM 0 H THR A 75 5.923 -1.696 -8.170 1.00 0.10 H new ATOM 0 HA THR A 75 5.848 -4.558 -8.703 1.00 0.10 H new ATOM 0 HB THR A 75 7.239 -2.534 -6.975 1.00 0.10 H new ATOM 0 HG1 THR A 75 8.962 -3.067 -8.113 1.00 0.11 H new ATOM 0 HG21 THR A 75 8.422 -4.220 -5.683 1.00 0.10 H new ATOM 0 HG22 THR A 75 6.680 -4.122 -5.329 1.00 0.10 H new ATOM 0 HG23 THR A 75 7.313 -5.455 -6.323 1.00 0.10 H new ATOM 632 N LYS A 76 4.074 -5.192 -7.122 1.00 0.11 N ATOM 633 CA LYS A 76 3.023 -5.613 -6.216 1.00 0.11 C ATOM 634 C LYS A 76 3.687 -6.178 -4.965 1.00 0.11 C ATOM 635 O LYS A 76 4.060 -7.348 -4.890 1.00 0.16 O ATOM 636 CB LYS A 76 2.094 -6.644 -6.908 1.00 0.13 C ATOM 637 CG LYS A 76 0.715 -6.906 -6.234 1.00 0.86 C ATOM 638 CD LYS A 76 0.797 -7.668 -4.904 1.00 1.59 C ATOM 639 CE LYS A 76 1.337 -9.076 -5.093 1.00 2.07 C ATOM 640 NZ LYS A 76 1.470 -9.801 -3.813 1.00 2.61 N ATOM 0 H LYS A 76 4.260 -5.849 -7.880 1.00 0.11 H new ATOM 0 HA LYS A 76 2.390 -4.772 -5.933 1.00 0.11 H new ATOM 0 HB2 LYS A 76 1.915 -6.309 -7.930 1.00 0.13 H new ATOM 0 HB3 LYS A 76 2.627 -7.593 -6.972 1.00 0.13 H new ATOM 0 HG2 LYS A 76 0.220 -5.950 -6.062 1.00 0.86 H new ATOM 0 HG3 LYS A 76 0.088 -7.470 -6.924 1.00 0.86 H new ATOM 0 HD2 LYS A 76 1.438 -7.123 -4.212 1.00 1.59 H new ATOM 0 HD3 LYS A 76 -0.193 -7.716 -4.451 1.00 1.59 H new ATOM 0 HE2 LYS A 76 0.673 -9.632 -5.756 1.00 2.07 H new ATOM 0 HE3 LYS A 76 2.309 -9.027 -5.583 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 1.842 -10.756 -3.992 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 2.124 -9.286 -3.189 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 0.539 -9.872 -3.356 1.00 2.61 H new ATOM 654 N LEU A 77 3.871 -5.313 -4.040 1.00 0.07 N ATOM 655 CA LEU A 77 4.506 -5.576 -2.769 1.00 0.06 C ATOM 656 C LEU A 77 3.517 -5.797 -1.653 1.00 0.06 C ATOM 657 O LEU A 77 3.897 -6.124 -0.509 1.00 0.07 O ATOM 658 CB LEU A 77 5.445 -4.413 -2.495 1.00 0.05 C ATOM 659 CG LEU A 77 4.818 -2.979 -2.565 1.00 0.04 C ATOM 660 CD1 LEU A 77 3.840 -2.654 -1.476 1.00 0.05 C ATOM 661 CD2 LEU A 77 5.887 -1.991 -2.535 1.00 0.04 C ATOM 0 H LEU A 77 3.572 -4.343 -4.138 1.00 0.07 H new ATOM 0 HA LEU A 77 5.064 -6.511 -2.817 1.00 0.06 H new ATOM 0 HB2 LEU A 77 5.877 -4.549 -1.503 1.00 0.05 H new ATOM 0 HB3 LEU A 77 6.267 -4.462 -3.210 1.00 0.05 H new ATOM 0 HG LEU A 77 4.251 -2.956 -3.496 1.00 0.04 H new ATOM 0 HD11 LEU A 77 3.464 -1.640 -1.615 1.00 0.05 H new ATOM 0 HD12 LEU A 77 3.008 -3.357 -1.512 1.00 0.05 H new ATOM 0 HD13 LEU A 77 4.336 -2.728 -0.508 1.00 0.05 H new ATOM 0 HD21 LEU A 77 5.459 -0.990 -2.583 1.00 0.04 H new ATOM 0 HD22 LEU A 77 6.456 -2.098 -1.611 1.00 0.04 H new ATOM 0 HD23 LEU A 77 6.548 -2.144 -3.388 1.00 0.04 H new ATOM 673 N SER A 78 2.270 -5.603 -1.987 1.00 0.06 N ATOM 674 CA SER A 78 1.191 -5.651 -1.072 1.00 0.07 C ATOM 675 C SER A 78 1.181 -6.948 -0.281 1.00 0.07 C ATOM 676 O SER A 78 1.358 -8.037 -0.843 1.00 0.08 O ATOM 677 CB SER A 78 -0.048 -5.591 -1.900 1.00 0.07 C ATOM 678 OG SER A 78 0.210 -4.877 -3.106 1.00 0.08 O ATOM 0 H SER A 78 1.980 -5.400 -2.944 1.00 0.06 H new ATOM 0 HA SER A 78 1.270 -4.832 -0.357 1.00 0.07 H new ATOM 0 HB2 SER A 78 -0.391 -6.600 -2.130 1.00 0.07 H new ATOM 0 HB3 SER A 78 -0.846 -5.102 -1.341 1.00 0.07 H new ATOM 0 HG SER A 78 0.118 -3.915 -2.943 1.00 0.08 H new ATOM 684 N LEU A 79 0.929 -6.794 1.014 1.00 0.08 N ATOM 685 CA LEU A 79 0.786 -7.870 1.992 1.00 0.09 C ATOM 686 C LEU A 79 1.769 -9.035 1.866 1.00 0.13 C ATOM 687 O LEU A 79 1.416 -10.201 2.087 1.00 0.18 O ATOM 688 CB LEU A 79 -0.646 -8.324 2.065 1.00 0.10 C ATOM 689 CG LEU A 79 -1.364 -7.998 3.389 1.00 0.11 C ATOM 690 CD1 LEU A 79 -0.725 -8.721 4.557 1.00 0.11 C ATOM 691 CD2 LEU A 79 -1.372 -6.503 3.651 1.00 0.14 C ATOM 0 H LEU A 79 0.813 -5.871 1.432 1.00 0.08 H new ATOM 0 HA LEU A 79 1.073 -7.427 2.945 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -1.200 -7.865 1.246 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -0.679 -9.402 1.907 1.00 0.10 H new ATOM 0 HG LEU A 79 -2.393 -8.343 3.291 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -1.256 -8.469 5.475 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -0.777 -9.797 4.391 1.00 0.11 H new ATOM 0 HD13 LEU A 79 0.318 -8.418 4.646 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -1.885 -6.301 4.591 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -0.346 -6.139 3.711 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -1.891 -5.994 2.839 1.00 0.14 H new ATOM 703 N GLY A 80 2.971 -8.714 1.516 1.00 0.19 N ATOM 704 CA GLY A 80 4.011 -9.683 1.480 1.00 0.24 C ATOM 705 C GLY A 80 5.168 -9.135 2.217 1.00 0.24 C ATOM 706 O GLY A 80 5.511 -9.583 3.302 1.00 0.29 O ATOM 0 H GLY A 80 3.258 -7.773 1.247 1.00 0.19 H new ATOM 0 HA2 GLY A 80 3.678 -10.617 1.933 1.00 0.24 H new ATOM 0 HA3 GLY A 80 4.287 -9.909 0.450 1.00 0.24 H new ATOM 710 N SER A 81 5.762 -8.152 1.638 1.00 0.20 N ATOM 711 CA SER A 81 6.827 -7.433 2.257 1.00 0.19 C ATOM 712 C SER A 81 6.852 -6.036 1.690 1.00 0.13 C ATOM 713 O SER A 81 7.200 -5.836 0.525 1.00 0.13 O ATOM 714 CB SER A 81 8.155 -8.164 2.068 1.00 0.24 C ATOM 715 OG SER A 81 8.424 -8.422 0.701 1.00 0.26 O ATOM 0 H SER A 81 5.520 -7.817 0.706 1.00 0.20 H new ATOM 0 HA SER A 81 6.667 -7.368 3.333 1.00 0.19 H new ATOM 0 HB2 SER A 81 8.962 -7.566 2.491 1.00 0.24 H new ATOM 0 HB3 SER A 81 8.133 -9.105 2.618 1.00 0.24 H new ATOM 0 HG SER A 81 8.018 -7.721 0.150 1.00 0.26 H new ATOM 721 N TYR A 82 6.461 -5.074 2.457 1.00 0.10 N ATOM 722 CA TYR A 82 6.395 -3.775 1.948 1.00 0.06 C ATOM 723 C TYR A 82 6.934 -2.814 2.950 1.00 0.09 C ATOM 724 O TYR A 82 7.095 -3.157 4.132 1.00 0.11 O ATOM 725 CB TYR A 82 4.942 -3.436 1.571 1.00 0.06 C ATOM 726 CG TYR A 82 3.918 -3.376 2.702 1.00 0.08 C ATOM 727 CD1 TYR A 82 3.913 -2.297 3.548 1.00 0.17 C ATOM 728 CD2 TYR A 82 2.926 -4.356 2.881 1.00 0.12 C ATOM 729 CE1 TYR A 82 2.984 -2.159 4.540 1.00 0.18 C ATOM 730 CE2 TYR A 82 1.990 -4.230 3.893 1.00 0.13 C ATOM 731 CZ TYR A 82 2.031 -3.120 4.720 1.00 0.15 C ATOM 732 OH TYR A 82 1.098 -2.954 5.707 1.00 0.15 O ATOM 0 H TYR A 82 6.186 -5.177 3.434 1.00 0.10 H new ATOM 0 HA TYR A 82 7.004 -3.702 1.047 1.00 0.06 H new ATOM 0 HB2 TYR A 82 4.942 -2.471 1.065 1.00 0.06 H new ATOM 0 HB3 TYR A 82 4.601 -4.176 0.847 1.00 0.06 H new ATOM 0 HD1 TYR A 82 4.666 -1.533 3.426 1.00 0.17 H new ATOM 0 HD2 TYR A 82 2.894 -5.213 2.224 1.00 0.12 H new ATOM 0 HE1 TYR A 82 3.003 -1.290 5.181 1.00 0.18 H new ATOM 0 HE2 TYR A 82 1.236 -4.989 4.036 1.00 0.13 H new ATOM 0 HH TYR A 82 1.000 -2.000 5.907 1.00 0.15 H new ATOM 742 N ALA A 83 7.194 -1.642 2.502 1.00 0.11 N ATOM 743 CA ALA A 83 7.607 -0.592 3.349 1.00 0.15 C ATOM 744 C ALA A 83 6.687 0.547 3.086 1.00 0.11 C ATOM 745 O ALA A 83 6.597 1.036 1.967 1.00 0.13 O ATOM 746 CB ALA A 83 9.048 -0.203 3.067 1.00 0.21 C ATOM 0 H ALA A 83 7.124 -1.383 1.518 1.00 0.11 H new ATOM 0 HA ALA A 83 7.566 -0.894 4.396 1.00 0.15 H new ATOM 0 HB1 ALA A 83 9.343 0.608 3.733 1.00 0.21 H new ATOM 0 HB2 ALA A 83 9.696 -1.063 3.234 1.00 0.21 H new ATOM 0 HB3 ALA A 83 9.140 0.125 2.032 1.00 0.21 H new ATOM 752 N ALA A 84 5.988 0.953 4.067 1.00 0.13 N ATOM 753 CA ALA A 84 5.050 1.989 3.877 1.00 0.15 C ATOM 754 C ALA A 84 5.501 3.210 4.598 1.00 0.18 C ATOM 755 O ALA A 84 5.871 3.156 5.780 1.00 0.22 O ATOM 756 CB ALA A 84 3.676 1.561 4.346 1.00 0.20 C ATOM 0 H ALA A 84 6.045 0.585 5.016 1.00 0.13 H new ATOM 0 HA ALA A 84 4.981 2.214 2.813 1.00 0.15 H new ATOM 0 HB1 ALA A 84 2.968 2.375 4.190 1.00 0.20 H new ATOM 0 HB2 ALA A 84 3.354 0.687 3.780 1.00 0.20 H new ATOM 0 HB3 ALA A 84 3.715 1.312 5.406 1.00 0.20 H new ATOM 762 N LEU A 85 5.504 4.287 3.909 1.00 0.21 N ATOM 763 CA LEU A 85 5.814 5.533 4.479 1.00 0.26 C ATOM 764 C LEU A 85 4.559 6.321 4.396 1.00 0.24 C ATOM 765 O LEU A 85 3.697 6.010 3.574 1.00 0.22 O ATOM 766 CB LEU A 85 6.932 6.247 3.693 1.00 0.33 C ATOM 767 CG LEU A 85 7.371 7.600 4.257 1.00 0.43 C ATOM 768 CD1 LEU A 85 8.222 7.434 5.473 1.00 0.53 C ATOM 769 CD2 LEU A 85 8.077 8.456 3.246 1.00 0.65 C ATOM 0 H LEU A 85 5.286 4.324 2.913 1.00 0.21 H new ATOM 0 HA LEU A 85 6.173 5.420 5.502 1.00 0.26 H new ATOM 0 HB2 LEU A 85 7.801 5.590 3.653 1.00 0.33 H new ATOM 0 HB3 LEU A 85 6.595 6.393 2.667 1.00 0.33 H new ATOM 0 HG LEU A 85 6.453 8.118 4.535 1.00 0.43 H new ATOM 0 HD11 LEU A 85 8.516 8.414 5.848 1.00 0.53 H new ATOM 0 HD12 LEU A 85 7.659 6.906 6.242 1.00 0.53 H new ATOM 0 HD13 LEU A 85 9.113 6.861 5.218 1.00 0.53 H new ATOM 0 HD21 LEU A 85 8.363 9.402 3.706 1.00 0.65 H new ATOM 0 HD22 LEU A 85 8.970 7.940 2.892 1.00 0.65 H new ATOM 0 HD23 LEU A 85 7.412 8.649 2.404 1.00 0.65 H new ATOM 781 N HIS A 86 4.409 7.273 5.268 1.00 0.28 N ATOM 782 CA HIS A 86 3.304 8.201 5.197 1.00 0.27 C ATOM 783 C HIS A 86 3.165 8.747 3.769 1.00 0.28 C ATOM 784 O HIS A 86 4.113 9.299 3.193 1.00 0.34 O ATOM 785 CB HIS A 86 3.478 9.341 6.236 1.00 0.33 C ATOM 786 CG HIS A 86 4.881 9.922 6.327 1.00 0.41 C ATOM 787 ND1 HIS A 86 5.660 10.539 5.413 1.00 0.49 N flip ATOM 788 CD2 HIS A 86 5.640 9.864 7.471 1.00 0.45 C flip ATOM 789 CE1 HIS A 86 6.838 10.836 6.012 1.00 0.56 C flip ATOM 790 NE2 HIS A 86 6.810 10.421 7.248 1.00 0.54 N flip ATOM 0 H HIS A 86 5.044 7.434 6.050 1.00 0.28 H new ATOM 0 HA HIS A 86 2.382 7.676 5.445 1.00 0.27 H new ATOM 0 HB2 HIS A 86 2.784 10.145 5.990 1.00 0.33 H new ATOM 0 HB3 HIS A 86 3.193 8.963 7.218 1.00 0.33 H new ATOM 0 HD1 HIS A 86 5.407 10.744 4.446 1.00 0.49 H new ATOM 0 HD2 HIS A 86 5.325 9.429 8.408 1.00 0.45 H new ATOM 0 HE1 HIS A 86 7.670 11.338 5.540 1.00 0.56 H new ATOM 799 N GLY A 87 2.035 8.488 3.187 1.00 0.26 N ATOM 800 CA GLY A 87 1.757 8.939 1.863 1.00 0.32 C ATOM 801 C GLY A 87 2.015 7.893 0.788 1.00 0.26 C ATOM 802 O GLY A 87 1.143 7.661 -0.062 1.00 0.26 O ATOM 0 H GLY A 87 1.279 7.957 3.619 1.00 0.26 H new ATOM 0 HA2 GLY A 87 0.715 9.253 1.808 1.00 0.32 H new ATOM 0 HA3 GLY A 87 2.366 9.818 1.654 1.00 0.32 H new ATOM 806 N GLU A 88 3.165 7.210 0.836 1.00 0.22 N ATOM 807 CA GLU A 88 3.560 6.350 -0.278 1.00 0.18 C ATOM 808 C GLU A 88 3.959 4.950 0.182 1.00 0.15 C ATOM 809 O GLU A 88 4.618 4.777 1.208 1.00 0.15 O ATOM 810 CB GLU A 88 4.726 6.996 -1.050 1.00 0.17 C ATOM 811 CG GLU A 88 4.434 8.433 -1.468 1.00 0.20 C ATOM 812 CD GLU A 88 5.605 9.148 -2.087 1.00 0.21 C ATOM 813 OE1 GLU A 88 6.417 9.745 -1.345 1.00 0.26 O ATOM 814 OE2 GLU A 88 5.712 9.167 -3.330 1.00 0.26 O ATOM 0 H GLU A 88 3.822 7.236 1.616 1.00 0.22 H new ATOM 0 HA GLU A 88 2.693 6.245 -0.930 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.621 6.978 -0.429 1.00 0.17 H new ATOM 0 HB3 GLU A 88 4.942 6.401 -1.937 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.607 8.432 -2.178 1.00 0.20 H new ATOM 0 HG3 GLU A 88 4.102 8.993 -0.594 1.00 0.20 H new ATOM 821 N PHE A 89 3.591 3.969 -0.605 1.00 0.13 N ATOM 822 CA PHE A 89 3.912 2.593 -0.344 1.00 0.10 C ATOM 823 C PHE A 89 5.096 2.304 -1.221 1.00 0.09 C ATOM 824 O PHE A 89 5.044 2.525 -2.430 1.00 0.09 O ATOM 825 CB PHE A 89 2.695 1.712 -0.709 1.00 0.09 C ATOM 826 CG PHE A 89 1.442 2.157 0.015 1.00 0.09 C ATOM 827 CD1 PHE A 89 1.097 1.646 1.265 1.00 0.18 C ATOM 828 CD2 PHE A 89 0.638 3.152 -0.541 1.00 0.14 C ATOM 829 CE1 PHE A 89 -0.002 2.126 1.930 1.00 0.22 C ATOM 830 CE2 PHE A 89 -0.466 3.618 0.120 1.00 0.19 C ATOM 831 CZ PHE A 89 -0.780 3.116 1.348 1.00 0.14 C ATOM 0 H PHE A 89 3.051 4.110 -1.459 1.00 0.13 H new ATOM 0 HA PHE A 89 4.144 2.389 0.701 1.00 0.10 H new ATOM 0 HB2 PHE A 89 2.527 1.752 -1.785 1.00 0.09 H new ATOM 0 HB3 PHE A 89 2.910 0.673 -0.459 1.00 0.09 H new ATOM 0 HD1 PHE A 89 1.698 0.868 1.712 1.00 0.18 H new ATOM 0 HD2 PHE A 89 0.891 3.561 -1.508 1.00 0.14 H new ATOM 0 HE1 PHE A 89 -0.261 1.735 2.903 1.00 0.22 H new ATOM 0 HE2 PHE A 89 -1.086 4.380 -0.329 1.00 0.19 H new ATOM 0 HZ PHE A 89 -1.645 3.494 1.874 1.00 0.14 H new ATOM 841 N TYR A 90 6.161 1.873 -0.650 1.00 0.08 N ATOM 842 CA TYR A 90 7.387 1.804 -1.373 1.00 0.08 C ATOM 843 C TYR A 90 7.927 0.394 -1.258 1.00 0.06 C ATOM 844 O TYR A 90 7.705 -0.280 -0.246 1.00 0.08 O ATOM 845 CB TYR A 90 8.330 2.813 -0.715 1.00 0.09 C ATOM 846 CG TYR A 90 8.742 3.976 -1.576 1.00 0.10 C ATOM 847 CD1 TYR A 90 7.776 4.848 -2.074 1.00 0.15 C ATOM 848 CD2 TYR A 90 10.068 4.233 -1.874 1.00 0.13 C ATOM 849 CE1 TYR A 90 8.118 5.927 -2.845 1.00 0.22 C ATOM 850 CE2 TYR A 90 10.429 5.318 -2.643 1.00 0.20 C ATOM 851 CZ TYR A 90 9.443 6.169 -3.132 1.00 0.15 C ATOM 852 OH TYR A 90 9.778 7.256 -3.919 1.00 0.34 O ATOM 0 H TYR A 90 6.213 1.560 0.320 1.00 0.08 H new ATOM 0 HA TYR A 90 7.269 2.037 -2.431 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.849 3.201 0.183 1.00 0.09 H new ATOM 0 HB3 TYR A 90 9.228 2.287 -0.393 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.735 4.669 -1.847 1.00 0.15 H new ATOM 0 HD2 TYR A 90 10.834 3.572 -1.497 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.352 6.585 -3.226 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.469 5.506 -2.864 1.00 0.20 H new ATOM 0 HH TYR A 90 10.009 6.948 -4.820 1.00 0.34 H new ATOM 862 N CYS A 91 8.579 -0.093 -2.304 1.00 0.05 N ATOM 863 CA CYS A 91 9.109 -1.435 -2.236 1.00 0.05 C ATOM 864 C CYS A 91 10.330 -1.408 -1.365 1.00 0.08 C ATOM 865 O CYS A 91 10.930 -0.339 -1.235 1.00 0.08 O ATOM 866 CB CYS A 91 9.457 -2.025 -3.635 1.00 0.05 C ATOM 867 SG CYS A 91 10.805 -1.203 -4.538 1.00 0.06 S ATOM 0 H CYS A 91 8.747 0.405 -3.178 1.00 0.05 H new ATOM 0 HA CYS A 91 8.341 -2.086 -1.818 1.00 0.05 H new ATOM 0 HB2 CYS A 91 9.719 -3.075 -3.509 1.00 0.05 H new ATOM 0 HB3 CYS A 91 8.560 -1.993 -4.254 1.00 0.05 H new ATOM 0 HG CYS A 91 10.449 -1.018 -5.775 1.00 0.06 H new ATOM 872 N LYS A 92 10.710 -2.528 -0.793 1.00 0.11 N ATOM 873 CA LYS A 92 11.886 -2.567 0.073 1.00 0.13 C ATOM 874 C LYS A 92 13.137 -1.968 -0.631 1.00 0.13 C ATOM 875 O LYS A 92 13.774 -1.090 -0.051 1.00 0.14 O ATOM 876 CB LYS A 92 12.189 -3.993 0.558 1.00 0.17 C ATOM 877 CG LYS A 92 11.044 -4.681 1.285 1.00 0.24 C ATOM 878 CD LYS A 92 11.419 -6.104 1.701 1.00 0.30 C ATOM 879 CE LYS A 92 11.764 -7.009 0.504 1.00 1.36 C ATOM 880 NZ LYS A 92 10.616 -7.254 -0.415 1.00 2.19 N ATOM 0 H LYS A 92 10.232 -3.422 -0.905 1.00 0.11 H new ATOM 0 HA LYS A 92 11.652 -1.952 0.942 1.00 0.13 H new ATOM 0 HB2 LYS A 92 12.471 -4.601 -0.302 1.00 0.17 H new ATOM 0 HB3 LYS A 92 13.053 -3.959 1.222 1.00 0.17 H new ATOM 0 HG2 LYS A 92 10.772 -4.102 2.168 1.00 0.24 H new ATOM 0 HG3 LYS A 92 10.166 -4.709 0.639 1.00 0.24 H new ATOM 0 HD2 LYS A 92 12.272 -6.066 2.378 1.00 0.30 H new ATOM 0 HD3 LYS A 92 10.591 -6.545 2.256 1.00 0.30 H new ATOM 0 HE2 LYS A 92 12.579 -6.555 -0.060 1.00 1.36 H new ATOM 0 HE3 LYS A 92 12.129 -7.966 0.877 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 10.945 -7.784 -1.247 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 9.886 -7.805 0.080 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 10.215 -6.344 -0.720 1.00 2.19 H new ATOM 894 N PRO A 93 13.483 -2.375 -1.914 1.00 0.13 N ATOM 895 CA PRO A 93 14.649 -1.807 -2.609 1.00 0.14 C ATOM 896 C PRO A 93 14.547 -0.283 -2.778 1.00 0.13 C ATOM 897 O PRO A 93 15.465 0.446 -2.411 1.00 0.14 O ATOM 898 CB PRO A 93 14.625 -2.486 -3.981 1.00 0.14 C ATOM 899 CG PRO A 93 13.841 -3.730 -3.784 1.00 0.14 C ATOM 900 CD PRO A 93 12.814 -3.407 -2.760 1.00 0.13 C ATOM 0 HA PRO A 93 15.568 -1.977 -2.048 1.00 0.14 H new ATOM 0 HB2 PRO A 93 14.163 -1.844 -4.731 1.00 0.14 H new ATOM 0 HB3 PRO A 93 15.634 -2.707 -4.329 1.00 0.14 H new ATOM 0 HG2 PRO A 93 13.376 -4.050 -4.716 1.00 0.14 H new ATOM 0 HG3 PRO A 93 14.481 -4.547 -3.451 1.00 0.14 H new ATOM 0 HD2 PRO A 93 11.900 -3.024 -3.214 1.00 0.13 H new ATOM 0 HD3 PRO A 93 12.536 -4.286 -2.178 1.00 0.13 H new ATOM 908 N HIS A 94 13.408 0.201 -3.270 1.00 0.11 N ATOM 909 CA HIS A 94 13.242 1.642 -3.485 1.00 0.11 C ATOM 910 C HIS A 94 13.214 2.417 -2.217 1.00 0.12 C ATOM 911 O HIS A 94 13.701 3.542 -2.181 1.00 0.13 O ATOM 912 CB HIS A 94 12.036 2.010 -4.346 1.00 0.09 C ATOM 913 CG HIS A 94 12.296 1.932 -5.804 1.00 0.10 C ATOM 914 ND1 HIS A 94 11.317 1.588 -6.686 1.00 0.09 N ATOM 915 CD2 HIS A 94 13.431 2.217 -6.475 1.00 0.12 C ATOM 916 CE1 HIS A 94 11.877 1.663 -7.896 1.00 0.10 C ATOM 917 NE2 HIS A 94 13.164 2.050 -7.812 1.00 0.12 N ATOM 0 H HIS A 94 12.600 -0.368 -3.524 1.00 0.11 H new ATOM 0 HA HIS A 94 14.134 1.925 -4.044 1.00 0.11 H new ATOM 0 HB2 HIS A 94 11.208 1.346 -4.098 1.00 0.09 H new ATOM 0 HB3 HIS A 94 11.718 3.022 -4.097 1.00 0.09 H new ATOM 0 HD1 HIS A 94 10.355 1.327 -6.468 1.00 0.09 H new ATOM 0 HD2 HIS A 94 14.373 2.520 -6.042 1.00 0.12 H new ATOM 0 HE1 HIS A 94 11.365 1.442 -8.821 1.00 0.10 H new ATOM 925 N PHE A 95 12.656 1.833 -1.182 1.00 0.13 N ATOM 926 CA PHE A 95 12.594 2.479 0.101 1.00 0.16 C ATOM 927 C PHE A 95 14.007 2.724 0.566 1.00 0.19 C ATOM 928 O PHE A 95 14.368 3.838 0.883 1.00 0.22 O ATOM 929 CB PHE A 95 11.837 1.606 1.109 1.00 0.19 C ATOM 930 CG PHE A 95 11.456 2.331 2.366 1.00 0.22 C ATOM 931 CD1 PHE A 95 10.507 3.332 2.324 1.00 0.29 C ATOM 932 CD2 PHE A 95 12.046 2.025 3.577 1.00 0.27 C ATOM 933 CE1 PHE A 95 10.146 4.018 3.455 1.00 0.35 C ATOM 934 CE2 PHE A 95 11.693 2.710 4.724 1.00 0.33 C ATOM 935 CZ PHE A 95 10.739 3.711 4.663 1.00 0.34 C ATOM 0 H PHE A 95 12.236 0.904 -1.208 1.00 0.13 H new ATOM 0 HA PHE A 95 12.057 3.424 0.020 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.935 1.219 0.636 1.00 0.19 H new ATOM 0 HB3 PHE A 95 12.455 0.747 1.369 1.00 0.19 H new ATOM 0 HD1 PHE A 95 10.040 3.580 1.382 1.00 0.29 H new ATOM 0 HD2 PHE A 95 12.790 1.244 3.628 1.00 0.27 H new ATOM 0 HE1 PHE A 95 9.400 4.797 3.401 1.00 0.35 H new ATOM 0 HE2 PHE A 95 12.161 2.465 5.666 1.00 0.33 H new ATOM 0 HZ PHE A 95 10.460 4.249 5.557 1.00 0.34 H new ATOM 945 N GLN A 96 14.818 1.690 0.466 1.00 0.20 N ATOM 946 CA GLN A 96 16.203 1.726 0.893 1.00 0.23 C ATOM 947 C GLN A 96 17.039 2.703 0.086 1.00 0.23 C ATOM 948 O GLN A 96 17.892 3.392 0.632 1.00 0.26 O ATOM 949 CB GLN A 96 16.811 0.340 0.812 1.00 0.26 C ATOM 950 CG GLN A 96 16.208 -0.632 1.793 1.00 0.41 C ATOM 951 CD GLN A 96 16.697 -2.051 1.627 1.00 0.70 C ATOM 952 OE1 GLN A 96 17.922 -2.216 1.219 1.00 1.18 O flip ATOM 953 NE2 GLN A 96 15.965 -3.002 1.895 1.00 1.58 N flip ATOM 0 H GLN A 96 14.531 0.790 0.081 1.00 0.20 H new ATOM 0 HA GLN A 96 16.207 2.073 1.926 1.00 0.23 H new ATOM 0 HB2 GLN A 96 16.683 -0.047 -0.199 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.884 0.410 0.993 1.00 0.26 H new ATOM 0 HG2 GLN A 96 16.432 -0.297 2.806 1.00 0.41 H new ATOM 0 HG3 GLN A 96 15.123 -0.617 1.685 1.00 0.41 H new ATOM 0 HE21 GLN A 96 15.010 -2.837 2.212 1.00 1.58 H new ATOM 0 HE22 GLN A 96 16.313 -3.956 1.800 1.00 1.58 H new ATOM 962 N GLN A 97 16.833 2.743 -1.205 1.00 0.21 N ATOM 963 CA GLN A 97 17.592 3.617 -2.038 1.00 0.22 C ATOM 964 C GLN A 97 17.150 5.080 -1.893 1.00 0.24 C ATOM 965 O GLN A 97 17.967 5.969 -1.623 1.00 0.28 O ATOM 966 CB GLN A 97 17.415 3.179 -3.482 1.00 0.22 C ATOM 967 CG GLN A 97 17.906 1.776 -3.776 1.00 0.27 C ATOM 968 CD GLN A 97 17.639 1.353 -5.205 1.00 0.35 C ATOM 969 OE1 GLN A 97 16.586 0.792 -5.523 1.00 1.06 O ATOM 970 NE2 GLN A 97 18.583 1.598 -6.070 1.00 1.29 N ATOM 0 H GLN A 97 16.142 2.176 -1.696 1.00 0.21 H new ATOM 0 HA GLN A 97 18.637 3.559 -1.735 1.00 0.22 H new ATOM 0 HB2 GLN A 97 16.358 3.243 -3.741 1.00 0.22 H new ATOM 0 HB3 GLN A 97 17.944 3.879 -4.129 1.00 0.22 H new ATOM 0 HG2 GLN A 97 18.977 1.721 -3.579 1.00 0.27 H new ATOM 0 HG3 GLN A 97 17.420 1.075 -3.097 1.00 0.27 H new ATOM 0 HE21 GLN A 97 19.440 2.064 -5.771 1.00 1.29 H new ATOM 0 HE22 GLN A 97 18.465 1.324 -7.045 1.00 1.29 H new ATOM 979 N LEU A 98 15.869 5.312 -2.052 1.00 0.21 N ATOM 980 CA LEU A 98 15.313 6.655 -2.079 1.00 0.24 C ATOM 981 C LEU A 98 15.104 7.292 -0.706 1.00 0.26 C ATOM 982 O LEU A 98 15.488 8.441 -0.488 1.00 0.32 O ATOM 983 CB LEU A 98 14.027 6.613 -2.865 1.00 0.20 C ATOM 984 CG LEU A 98 14.205 6.271 -4.344 1.00 0.24 C ATOM 985 CD1 LEU A 98 12.944 5.709 -4.892 1.00 0.21 C ATOM 986 CD2 LEU A 98 14.580 7.505 -5.131 1.00 0.28 C ATOM 0 H LEU A 98 15.174 4.574 -2.167 1.00 0.21 H new ATOM 0 HA LEU A 98 16.048 7.302 -2.558 1.00 0.24 H new ATOM 0 HB2 LEU A 98 13.362 5.878 -2.412 1.00 0.20 H new ATOM 0 HB3 LEU A 98 13.534 7.582 -2.785 1.00 0.20 H new ATOM 0 HG LEU A 98 15.003 5.534 -4.431 1.00 0.24 H new ATOM 0 HD11 LEU A 98 13.081 5.468 -5.946 1.00 0.21 H new ATOM 0 HD12 LEU A 98 12.681 4.804 -4.345 1.00 0.21 H new ATOM 0 HD13 LEU A 98 12.144 6.442 -4.788 1.00 0.21 H new ATOM 0 HD21 LEU A 98 14.703 7.243 -6.182 1.00 0.28 H new ATOM 0 HD22 LEU A 98 13.793 8.252 -5.033 1.00 0.28 H new ATOM 0 HD23 LEU A 98 15.516 7.911 -4.747 1.00 0.28 H new ATOM 998 N PHE A 99 14.552 6.544 0.229 1.00 0.25 N ATOM 999 CA PHE A 99 14.243 7.106 1.548 1.00 0.32 C ATOM 1000 C PHE A 99 15.220 6.600 2.600 1.00 0.35 C ATOM 1001 O PHE A 99 15.136 6.988 3.779 1.00 0.54 O ATOM 1002 CB PHE A 99 12.810 6.743 1.970 1.00 0.35 C ATOM 1003 CG PHE A 99 11.703 7.413 1.204 1.00 0.38 C ATOM 1004 CD1 PHE A 99 11.899 8.620 0.536 1.00 0.62 C ATOM 1005 CD2 PHE A 99 10.456 6.818 1.135 1.00 0.44 C ATOM 1006 CE1 PHE A 99 10.872 9.201 -0.178 1.00 0.64 C ATOM 1007 CE2 PHE A 99 9.432 7.405 0.423 1.00 0.47 C ATOM 1008 CZ PHE A 99 9.647 8.594 -0.234 1.00 0.42 C ATOM 0 H PHE A 99 14.308 5.560 0.113 1.00 0.25 H new ATOM 0 HA PHE A 99 14.334 8.190 1.473 1.00 0.32 H new ATOM 0 HB2 PHE A 99 12.688 5.664 1.875 1.00 0.35 H new ATOM 0 HB3 PHE A 99 12.692 6.986 3.026 1.00 0.35 H new ATOM 0 HD1 PHE A 99 12.863 9.105 0.578 1.00 0.62 H new ATOM 0 HD2 PHE A 99 10.283 5.882 1.645 1.00 0.44 H new ATOM 0 HE1 PHE A 99 11.035 10.136 -0.693 1.00 0.64 H new ATOM 0 HE2 PHE A 99 8.462 6.932 0.381 1.00 0.47 H new ATOM 0 HZ PHE A 99 8.846 9.050 -0.796 1.00 0.42 H new