USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=25 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 70 CYS SG : rot 159:sc= 2.67 USER MOD Set 1.2: A 72 HIS :FLIP no HD1:sc= -0.833 F(o=-2.1,f=-0.97) USER MOD Set 1.3: A 73 CYS SG : rot -39:sc= -0.0605 USER MOD Set 1.4: A 91 CYS SG : rot -130:sc= -0.63 USER MOD Set 1.5: A 94 HIS : no HE2:sc= -2.12! K(o=-0.97!,f=-2.3) USER MOD Set 2.1: A 43 CYS SG : rot -147:sc= 1.19 USER MOD Set 2.2: A 46 CYS SG : rot -101:sc= 0.782 USER MOD Set 2.3: A 64 HIS : no HE2:sc= -3.56! K(o=-5.1!,f=-8.5) USER MOD Set 2.4: A 67 CYS SG : rot -23:sc= -3.52! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 48 LYS NZ :NH3+ -169:sc= -0.0177 (180deg=-0.162) 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 156:sc= -0.238 (180deg=-0.896) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc=-0.00972 (180deg=-0.11) USER MOD Single : A 65 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 69 CYS SG : rot 180:sc= -0.064 USER MOD Single : A 71 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0959) USER MOD Single : A 74 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.011) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0865) USER MOD Single : A 78 SER OG : rot 144:sc= 0.0922 USER MOD Single : A 81 SER OG : rot 38:sc= 0.338 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= -0.421 X(o=-0.42,f=-0.0058) USER MOD Single : A 90 TYR OH : rot 130:sc= -0.05 USER MOD Single : A 92 LYS NZ :NH3+ -149:sc= 1.28 (180deg=0.178) USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 97 GLN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD ----------------------------------------------------------------- ATOM 92 N GLU A 41 -16.662 2.244 1.862 1.00 0.35 N ATOM 93 CA GLU A 41 -15.274 2.123 2.217 1.00 0.17 C ATOM 94 C GLU A 41 -14.469 2.688 1.105 1.00 0.12 C ATOM 95 O GLU A 41 -14.663 2.323 -0.031 1.00 0.15 O ATOM 96 CB GLU A 41 -14.887 0.675 2.379 1.00 0.50 C ATOM 97 CG GLU A 41 -15.614 -0.055 3.461 1.00 0.23 C ATOM 98 CD GLU A 41 -15.289 0.436 4.846 1.00 0.75 C ATOM 99 OE1 GLU A 41 -15.953 1.378 5.344 1.00 1.13 O ATOM 100 OE2 GLU A 41 -14.402 -0.143 5.481 1.00 1.27 O ATOM 0 HA GLU A 41 -15.098 2.647 3.156 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -15.060 0.160 1.434 1.00 0.50 H new ATOM 0 HB3 GLU A 41 -13.817 0.621 2.580 1.00 0.50 H new ATOM 0 HG2 GLU A 41 -16.687 0.040 3.294 1.00 0.23 H new ATOM 0 HG3 GLU A 41 -15.374 -1.116 3.396 1.00 0.23 H new ATOM 107 N THR A 42 -13.574 3.531 1.391 1.00 0.11 N ATOM 108 CA THR A 42 -12.808 4.092 0.325 1.00 0.10 C ATOM 109 C THR A 42 -11.350 3.674 0.434 1.00 0.09 C ATOM 110 O THR A 42 -10.768 3.666 1.524 1.00 0.11 O ATOM 111 CB THR A 42 -12.928 5.617 0.243 1.00 0.13 C ATOM 112 OG1 THR A 42 -13.931 6.088 1.169 1.00 0.15 O ATOM 113 CG2 THR A 42 -13.358 6.000 -1.168 1.00 0.14 C ATOM 0 H THR A 42 -13.341 3.856 2.329 1.00 0.11 H new ATOM 0 HA THR A 42 -13.224 3.695 -0.601 1.00 0.10 H new ATOM 0 HB THR A 42 -11.966 6.065 0.491 1.00 0.13 H new ATOM 0 HG1 THR A 42 -13.998 7.064 1.110 1.00 0.15 H new ATOM 0 HG21 THR A 42 -13.447 7.084 -1.240 1.00 0.14 H new ATOM 0 HG22 THR A 42 -12.614 5.649 -1.883 1.00 0.14 H new ATOM 0 HG23 THR A 42 -14.321 5.541 -1.392 1.00 0.14 H new ATOM 121 N CYS A 43 -10.785 3.326 -0.690 1.00 0.07 N ATOM 122 CA CYS A 43 -9.443 2.832 -0.776 1.00 0.06 C ATOM 123 C CYS A 43 -8.450 3.967 -0.806 1.00 0.09 C ATOM 124 O CYS A 43 -8.732 5.008 -1.339 1.00 0.11 O ATOM 125 CB CYS A 43 -9.354 1.961 -2.011 1.00 0.06 C ATOM 126 SG CYS A 43 -7.752 1.784 -2.798 1.00 0.08 S ATOM 0 H CYS A 43 -11.259 3.380 -1.592 1.00 0.07 H new ATOM 0 HA CYS A 43 -9.194 2.240 0.104 1.00 0.06 H new ATOM 0 HB2 CYS A 43 -9.708 0.965 -1.744 1.00 0.06 H new ATOM 0 HB3 CYS A 43 -10.048 2.358 -2.751 1.00 0.06 H new ATOM 0 HG CYS A 43 -7.911 1.656 -4.082 1.00 0.08 H new ATOM 131 N ALA A 44 -7.301 3.771 -0.201 1.00 0.09 N ATOM 132 CA ALA A 44 -6.274 4.796 -0.189 1.00 0.12 C ATOM 133 C ALA A 44 -5.201 4.557 -1.239 1.00 0.12 C ATOM 134 O ALA A 44 -4.457 5.469 -1.593 1.00 0.14 O ATOM 135 CB ALA A 44 -5.637 4.875 1.161 1.00 0.13 C ATOM 0 H ALA A 44 -7.051 2.913 0.290 1.00 0.09 H new ATOM 0 HA ALA A 44 -6.767 5.739 -0.426 1.00 0.12 H new ATOM 0 HB1 ALA A 44 -4.868 5.648 1.156 1.00 0.13 H new ATOM 0 HB2 ALA A 44 -6.393 5.120 1.906 1.00 0.13 H new ATOM 0 HB3 ALA A 44 -5.184 3.914 1.406 1.00 0.13 H new ATOM 141 N ALA A 45 -5.134 3.345 -1.753 1.00 0.11 N ATOM 142 CA ALA A 45 -4.076 2.987 -2.677 1.00 0.12 C ATOM 143 C ALA A 45 -4.456 3.302 -4.122 1.00 0.13 C ATOM 144 O ALA A 45 -3.604 3.572 -4.952 1.00 0.14 O ATOM 145 CB ALA A 45 -3.699 1.530 -2.495 1.00 0.12 C ATOM 0 H ALA A 45 -5.795 2.596 -1.548 1.00 0.11 H new ATOM 0 HA ALA A 45 -3.201 3.596 -2.451 1.00 0.12 H new ATOM 0 HB1 ALA A 45 -2.903 1.270 -3.193 1.00 0.12 H new ATOM 0 HB2 ALA A 45 -3.353 1.369 -1.474 1.00 0.12 H new ATOM 0 HB3 ALA A 45 -4.569 0.902 -2.686 1.00 0.12 H new ATOM 151 N CYS A 46 -5.739 3.266 -4.408 1.00 0.12 N ATOM 152 CA CYS A 46 -6.233 3.603 -5.733 1.00 0.13 C ATOM 153 C CYS A 46 -7.453 4.537 -5.664 1.00 0.13 C ATOM 154 O CYS A 46 -7.931 5.035 -6.670 1.00 0.14 O ATOM 155 CB CYS A 46 -6.470 2.339 -6.585 1.00 0.12 C ATOM 156 SG CYS A 46 -8.046 1.482 -6.375 1.00 0.11 S ATOM 0 H CYS A 46 -6.465 3.006 -3.740 1.00 0.12 H new ATOM 0 HA CYS A 46 -5.458 4.170 -6.249 1.00 0.13 H new ATOM 0 HB2 CYS A 46 -6.374 2.617 -7.635 1.00 0.12 H new ATOM 0 HB3 CYS A 46 -5.670 1.631 -6.368 1.00 0.12 H new ATOM 0 HG CYS A 46 -7.875 0.437 -5.620 1.00 0.11 H new ATOM 161 N GLN A 47 -7.894 4.798 -4.418 1.00 0.12 N ATOM 162 CA GLN A 47 -8.996 5.709 -4.097 1.00 0.13 C ATOM 163 C GLN A 47 -10.313 5.452 -4.819 1.00 0.12 C ATOM 164 O GLN A 47 -10.973 6.359 -5.325 1.00 0.14 O ATOM 165 CB GLN A 47 -8.538 7.141 -4.104 1.00 0.15 C ATOM 166 CG GLN A 47 -7.410 7.330 -3.106 1.00 0.15 C ATOM 167 CD GLN A 47 -6.735 8.661 -3.160 1.00 0.19 C ATOM 168 OE1 GLN A 47 -7.336 9.676 -3.487 1.00 1.04 O ATOM 169 NE2 GLN A 47 -5.473 8.672 -2.836 1.00 1.17 N ATOM 0 H GLN A 47 -7.480 4.368 -3.591 1.00 0.12 H new ATOM 0 HA GLN A 47 -9.279 5.471 -3.072 1.00 0.13 H new ATOM 0 HB2 GLN A 47 -8.201 7.419 -5.103 1.00 0.15 H new ATOM 0 HB3 GLN A 47 -9.370 7.799 -3.854 1.00 0.15 H new ATOM 0 HG2 GLN A 47 -7.805 7.181 -2.101 1.00 0.15 H new ATOM 0 HG3 GLN A 47 -6.663 6.554 -3.273 1.00 0.15 H new ATOM 0 HE21 GLN A 47 -5.007 7.805 -2.569 1.00 1.17 H new ATOM 0 HE22 GLN A 47 -4.951 9.548 -2.849 1.00 1.17 H new ATOM 178 N LYS A 48 -10.661 4.202 -4.843 1.00 0.11 N ATOM 179 CA LYS A 48 -11.905 3.701 -5.361 1.00 0.11 C ATOM 180 C LYS A 48 -12.634 3.090 -4.196 1.00 0.09 C ATOM 181 O LYS A 48 -11.996 2.699 -3.220 1.00 0.07 O ATOM 182 CB LYS A 48 -11.632 2.637 -6.422 1.00 0.12 C ATOM 183 CG LYS A 48 -10.900 3.154 -7.649 1.00 0.14 C ATOM 184 CD LYS A 48 -11.697 4.229 -8.370 1.00 0.17 C ATOM 185 CE LYS A 48 -13.045 3.702 -8.875 1.00 0.21 C ATOM 186 NZ LYS A 48 -12.884 2.569 -9.815 1.00 1.20 N ATOM 0 H LYS A 48 -10.056 3.463 -4.484 1.00 0.11 H new ATOM 0 HA LYS A 48 -12.493 4.494 -5.824 1.00 0.11 H new ATOM 0 HB2 LYS A 48 -11.045 1.835 -5.974 1.00 0.12 H new ATOM 0 HB3 LYS A 48 -12.580 2.201 -6.736 1.00 0.12 H new ATOM 0 HG2 LYS A 48 -9.932 3.557 -7.352 1.00 0.14 H new ATOM 0 HG3 LYS A 48 -10.705 2.327 -8.331 1.00 0.14 H new ATOM 0 HD2 LYS A 48 -11.865 5.069 -7.696 1.00 0.17 H new ATOM 0 HD3 LYS A 48 -11.117 4.607 -9.212 1.00 0.17 H new ATOM 0 HE2 LYS A 48 -13.651 3.385 -8.026 1.00 0.21 H new ATOM 0 HE3 LYS A 48 -13.587 4.508 -9.369 1.00 0.21 H new ATOM 0 HZ1 LYS A 48 -13.795 2.366 -10.273 1.00 1.20 H new ATOM 0 HZ2 LYS A 48 -12.180 2.816 -10.540 1.00 1.20 H new ATOM 0 HZ3 LYS A 48 -12.563 1.728 -9.294 1.00 1.20 H new ATOM 200 N THR A 49 -13.933 3.074 -4.237 1.00 0.11 N ATOM 201 CA THR A 49 -14.697 2.510 -3.168 1.00 0.10 C ATOM 202 C THR A 49 -14.515 0.978 -3.151 1.00 0.09 C ATOM 203 O THR A 49 -14.656 0.313 -4.188 1.00 0.10 O ATOM 204 CB THR A 49 -16.155 2.888 -3.315 1.00 0.13 C ATOM 205 OG1 THR A 49 -16.236 4.289 -3.662 1.00 0.14 O ATOM 206 CG2 THR A 49 -16.878 2.681 -2.013 1.00 0.14 C ATOM 0 H THR A 49 -14.488 3.449 -5.006 1.00 0.11 H new ATOM 0 HA THR A 49 -14.342 2.908 -2.217 1.00 0.10 H new ATOM 0 HB THR A 49 -16.610 2.267 -4.087 1.00 0.13 H new ATOM 0 HG1 THR A 49 -17.176 4.547 -3.762 1.00 0.14 H new ATOM 0 HG21 THR A 49 -17.926 2.956 -2.131 1.00 0.14 H new ATOM 0 HG22 THR A 49 -16.809 1.633 -1.721 1.00 0.14 H new ATOM 0 HG23 THR A 49 -16.424 3.303 -1.242 1.00 0.14 H new ATOM 214 N VAL A 50 -14.187 0.450 -1.997 1.00 0.07 N ATOM 215 CA VAL A 50 -13.835 -0.947 -1.844 1.00 0.07 C ATOM 216 C VAL A 50 -15.046 -1.738 -1.439 1.00 0.08 C ATOM 217 O VAL A 50 -15.825 -1.303 -0.582 1.00 0.08 O ATOM 218 CB VAL A 50 -12.762 -1.164 -0.744 1.00 0.06 C ATOM 219 CG1 VAL A 50 -11.881 -2.314 -1.118 1.00 0.06 C ATOM 220 CG2 VAL A 50 -11.956 0.083 -0.491 1.00 0.06 C ATOM 0 H VAL A 50 -14.156 0.981 -1.127 1.00 0.07 H new ATOM 0 HA VAL A 50 -13.441 -1.275 -2.806 1.00 0.07 H new ATOM 0 HB VAL A 50 -13.273 -1.399 0.190 1.00 0.06 H new ATOM 0 HG11 VAL A 50 -11.129 -2.463 -0.343 1.00 0.06 H new ATOM 0 HG12 VAL A 50 -12.484 -3.217 -1.217 1.00 0.06 H new ATOM 0 HG13 VAL A 50 -11.388 -2.101 -2.066 1.00 0.06 H new ATOM 0 HG21 VAL A 50 -11.217 -0.113 0.286 1.00 0.06 H new ATOM 0 HG22 VAL A 50 -11.448 0.380 -1.408 1.00 0.06 H new ATOM 0 HG23 VAL A 50 -12.619 0.885 -0.167 1.00 0.06 H new ATOM 230 N TYR A 51 -15.213 -2.880 -2.032 1.00 0.09 N ATOM 231 CA TYR A 51 -16.305 -3.743 -1.692 1.00 0.11 C ATOM 232 C TYR A 51 -15.765 -4.821 -0.761 1.00 0.10 C ATOM 233 O TYR A 51 -14.580 -5.104 -0.828 1.00 0.10 O ATOM 234 CB TYR A 51 -16.923 -4.348 -2.961 1.00 0.14 C ATOM 235 CG TYR A 51 -17.429 -3.329 -3.964 1.00 0.23 C ATOM 236 CD1 TYR A 51 -17.862 -2.074 -3.558 1.00 0.21 C ATOM 237 CD2 TYR A 51 -17.483 -3.630 -5.313 1.00 0.43 C ATOM 238 CE1 TYR A 51 -18.321 -1.150 -4.460 1.00 0.32 C ATOM 239 CE2 TYR A 51 -17.946 -2.709 -6.227 1.00 0.57 C ATOM 240 CZ TYR A 51 -18.361 -1.472 -5.793 1.00 0.50 C ATOM 241 OH TYR A 51 -18.813 -0.550 -6.698 1.00 0.64 O ATOM 0 H TYR A 51 -14.599 -3.240 -2.763 1.00 0.09 H new ATOM 0 HA TYR A 51 -17.098 -3.189 -1.190 1.00 0.11 H new ATOM 0 HB2 TYR A 51 -16.178 -4.978 -3.447 1.00 0.14 H new ATOM 0 HB3 TYR A 51 -17.750 -4.997 -2.673 1.00 0.14 H new ATOM 0 HD1 TYR A 51 -17.837 -1.820 -2.509 1.00 0.21 H new ATOM 0 HD2 TYR A 51 -17.157 -4.601 -5.655 1.00 0.43 H new ATOM 0 HE1 TYR A 51 -18.648 -0.177 -4.124 1.00 0.32 H new ATOM 0 HE2 TYR A 51 -17.983 -2.957 -7.278 1.00 0.57 H new ATOM 0 HH TYR A 51 -18.778 -0.932 -7.600 1.00 0.64 H new ATOM 251 N PRO A 52 -16.602 -5.445 0.103 1.00 0.11 N ATOM 252 CA PRO A 52 -16.146 -6.372 1.176 1.00 0.12 C ATOM 253 C PRO A 52 -15.126 -7.441 0.750 1.00 0.15 C ATOM 254 O PRO A 52 -14.204 -7.764 1.514 1.00 0.16 O ATOM 255 CB PRO A 52 -17.427 -7.028 1.634 1.00 0.14 C ATOM 256 CG PRO A 52 -18.478 -6.011 1.384 1.00 0.14 C ATOM 257 CD PRO A 52 -18.074 -5.292 0.130 1.00 0.13 C ATOM 0 HA PRO A 52 -15.605 -5.814 1.940 1.00 0.12 H new ATOM 0 HB2 PRO A 52 -17.623 -7.945 1.079 1.00 0.14 H new ATOM 0 HB3 PRO A 52 -17.379 -7.298 2.689 1.00 0.14 H new ATOM 0 HG2 PRO A 52 -19.454 -6.481 1.266 1.00 0.14 H new ATOM 0 HG3 PRO A 52 -18.557 -5.318 2.222 1.00 0.14 H new ATOM 0 HD2 PRO A 52 -18.539 -5.731 -0.752 1.00 0.13 H new ATOM 0 HD3 PRO A 52 -18.368 -4.243 0.156 1.00 0.13 H new ATOM 265 N MET A 53 -15.265 -7.953 -0.458 1.00 0.17 N ATOM 266 CA MET A 53 -14.356 -8.968 -0.982 1.00 0.21 C ATOM 267 C MET A 53 -12.956 -8.405 -1.216 1.00 0.17 C ATOM 268 O MET A 53 -11.955 -9.051 -0.915 1.00 0.19 O ATOM 269 CB MET A 53 -14.890 -9.528 -2.289 1.00 0.27 C ATOM 270 CG MET A 53 -13.991 -10.575 -2.911 1.00 0.35 C ATOM 271 SD MET A 53 -14.546 -11.099 -4.547 1.00 0.46 S ATOM 272 CE MET A 53 -14.461 -9.552 -5.458 1.00 1.58 C ATOM 0 H MET A 53 -16.006 -7.682 -1.105 1.00 0.17 H new ATOM 0 HA MET A 53 -14.291 -9.760 -0.236 1.00 0.21 H new ATOM 0 HB2 MET A 53 -15.874 -9.964 -2.113 1.00 0.27 H new ATOM 0 HB3 MET A 53 -15.025 -8.710 -2.997 1.00 0.27 H new ATOM 0 HG2 MET A 53 -12.979 -10.178 -2.987 1.00 0.35 H new ATOM 0 HG3 MET A 53 -13.945 -11.443 -2.254 1.00 0.35 H new ATOM 0 HE1 MET A 53 -14.352 -9.762 -6.522 1.00 1.58 H new ATOM 0 HE2 MET A 53 -15.375 -8.982 -5.293 1.00 1.58 H new ATOM 0 HE3 MET A 53 -13.605 -8.973 -5.113 1.00 1.58 H new ATOM 282 N GLU A 54 -12.889 -7.178 -1.674 1.00 0.14 N ATOM 283 CA GLU A 54 -11.622 -6.577 -2.017 1.00 0.12 C ATOM 284 C GLU A 54 -11.105 -5.775 -0.842 1.00 0.09 C ATOM 285 O GLU A 54 -9.924 -5.483 -0.755 1.00 0.08 O ATOM 286 CB GLU A 54 -11.795 -5.654 -3.226 1.00 0.12 C ATOM 287 CG GLU A 54 -12.386 -6.329 -4.456 1.00 0.16 C ATOM 288 CD GLU A 54 -12.496 -5.394 -5.640 1.00 0.19 C ATOM 289 OE1 GLU A 54 -13.462 -4.605 -5.708 1.00 0.26 O ATOM 290 OE2 GLU A 54 -11.615 -5.438 -6.536 1.00 0.19 O ATOM 0 H GLU A 54 -13.699 -6.575 -1.818 1.00 0.14 H new ATOM 0 HA GLU A 54 -10.909 -7.364 -2.263 1.00 0.12 H new ATOM 0 HB2 GLU A 54 -12.436 -4.820 -2.941 1.00 0.12 H new ATOM 0 HB3 GLU A 54 -10.824 -5.234 -3.489 1.00 0.12 H new ATOM 0 HG2 GLU A 54 -11.766 -7.183 -4.729 1.00 0.16 H new ATOM 0 HG3 GLU A 54 -13.375 -6.717 -4.212 1.00 0.16 H new ATOM 297 N ARG A 55 -12.012 -5.459 0.068 1.00 0.09 N ATOM 298 CA ARG A 55 -11.731 -4.672 1.245 1.00 0.08 C ATOM 299 C ARG A 55 -10.840 -5.391 2.218 1.00 0.08 C ATOM 300 O ARG A 55 -11.219 -6.360 2.894 1.00 0.10 O ATOM 301 CB ARG A 55 -13.026 -4.146 1.866 1.00 0.10 C ATOM 302 CG ARG A 55 -12.950 -3.596 3.273 1.00 0.16 C ATOM 303 CD ARG A 55 -14.361 -3.528 3.846 1.00 0.29 C ATOM 304 NE ARG A 55 -14.451 -2.936 5.193 1.00 0.45 N ATOM 305 CZ ARG A 55 -14.956 -3.579 6.272 1.00 0.81 C ATOM 306 NH1 ARG A 55 -15.202 -4.882 6.219 1.00 1.29 N ATOM 307 NH2 ARG A 55 -15.178 -2.920 7.401 1.00 0.89 N ATOM 0 H ARG A 55 -12.987 -5.753 0.002 1.00 0.09 H new ATOM 0 HA ARG A 55 -11.155 -3.799 0.939 1.00 0.08 H new ATOM 0 HB2 ARG A 55 -13.416 -3.361 1.218 1.00 0.10 H new ATOM 0 HB3 ARG A 55 -13.756 -4.956 1.860 1.00 0.10 H new ATOM 0 HG2 ARG A 55 -12.320 -4.232 3.894 1.00 0.16 H new ATOM 0 HG3 ARG A 55 -12.496 -2.605 3.268 1.00 0.16 H new ATOM 0 HD2 ARG A 55 -14.987 -2.949 3.167 1.00 0.29 H new ATOM 0 HD3 ARG A 55 -14.774 -4.536 3.879 1.00 0.29 H new ATOM 0 HE ARG A 55 -14.112 -1.983 5.320 1.00 0.45 H new ATOM 0 HH11 ARG A 55 -15.011 -5.403 5.363 1.00 1.29 H new ATOM 0 HH12 ARG A 55 -15.582 -5.363 7.034 1.00 1.29 H new ATOM 0 HH21 ARG A 55 -14.968 -1.924 7.460 1.00 0.89 H new ATOM 0 HH22 ARG A 55 -15.559 -3.410 8.211 1.00 0.89 H new ATOM 321 N LEU A 56 -9.663 -4.943 2.205 1.00 0.08 N ATOM 322 CA LEU A 56 -8.595 -5.370 3.016 1.00 0.09 C ATOM 323 C LEU A 56 -8.110 -4.157 3.780 1.00 0.10 C ATOM 324 O LEU A 56 -8.365 -3.024 3.377 1.00 0.11 O ATOM 325 CB LEU A 56 -7.505 -5.956 2.080 1.00 0.11 C ATOM 326 CG LEU A 56 -6.138 -6.345 2.663 1.00 0.10 C ATOM 327 CD1 LEU A 56 -5.498 -7.334 1.753 1.00 0.11 C ATOM 328 CD2 LEU A 56 -5.214 -5.139 2.732 1.00 0.14 C ATOM 0 H LEU A 56 -9.386 -4.196 1.568 1.00 0.08 H new ATOM 0 HA LEU A 56 -8.875 -6.142 3.732 1.00 0.09 H new ATOM 0 HB2 LEU A 56 -7.923 -6.845 1.607 1.00 0.11 H new ATOM 0 HB3 LEU A 56 -7.328 -5.228 1.289 1.00 0.11 H new ATOM 0 HG LEU A 56 -6.294 -6.749 3.663 1.00 0.10 H new ATOM 0 HD11 LEU A 56 -4.525 -7.621 2.153 1.00 0.11 H new ATOM 0 HD12 LEU A 56 -6.132 -8.217 1.672 1.00 0.11 H new ATOM 0 HD13 LEU A 56 -5.368 -6.889 0.766 1.00 0.11 H new ATOM 0 HD21 LEU A 56 -4.253 -5.440 3.148 1.00 0.14 H new ATOM 0 HD22 LEU A 56 -5.065 -4.737 1.730 1.00 0.14 H new ATOM 0 HD23 LEU A 56 -5.661 -4.374 3.367 1.00 0.14 H new ATOM 340 N VAL A 57 -7.460 -4.372 4.859 1.00 0.12 N ATOM 341 CA VAL A 57 -6.932 -3.300 5.619 1.00 0.14 C ATOM 342 C VAL A 57 -5.454 -3.526 5.947 1.00 0.16 C ATOM 343 O VAL A 57 -5.095 -4.426 6.725 1.00 0.21 O ATOM 344 CB VAL A 57 -7.803 -2.995 6.880 1.00 0.17 C ATOM 345 CG1 VAL A 57 -8.137 -4.247 7.662 1.00 0.17 C ATOM 346 CG2 VAL A 57 -7.133 -1.974 7.774 1.00 0.22 C ATOM 0 H VAL A 57 -7.277 -5.299 5.244 1.00 0.12 H new ATOM 0 HA VAL A 57 -6.977 -2.401 5.005 1.00 0.14 H new ATOM 0 HB VAL A 57 -8.742 -2.576 6.518 1.00 0.17 H new ATOM 0 HG11 VAL A 57 -8.743 -3.984 8.529 1.00 0.17 H new ATOM 0 HG12 VAL A 57 -8.693 -4.936 7.026 1.00 0.17 H new ATOM 0 HG13 VAL A 57 -7.216 -4.724 7.995 1.00 0.17 H new ATOM 0 HG21 VAL A 57 -7.763 -1.782 8.643 1.00 0.22 H new ATOM 0 HG22 VAL A 57 -6.167 -2.357 8.103 1.00 0.22 H new ATOM 0 HG23 VAL A 57 -6.986 -1.046 7.221 1.00 0.22 H new ATOM 356 N ALA A 58 -4.600 -2.740 5.308 1.00 0.15 N ATOM 357 CA ALA A 58 -3.174 -2.806 5.573 1.00 0.18 C ATOM 358 C ALA A 58 -2.817 -1.530 6.281 1.00 0.22 C ATOM 359 O ALA A 58 -3.223 -0.464 5.829 1.00 0.23 O ATOM 360 CB ALA A 58 -2.362 -2.930 4.255 1.00 0.19 C ATOM 0 H ALA A 58 -4.870 -2.052 4.605 1.00 0.15 H new ATOM 0 HA ALA A 58 -2.936 -3.683 6.175 1.00 0.18 H new ATOM 0 HB1 ALA A 58 -1.298 -2.977 4.486 1.00 0.19 H new ATOM 0 HB2 ALA A 58 -2.659 -3.837 3.728 1.00 0.19 H new ATOM 0 HB3 ALA A 58 -2.558 -2.063 3.624 1.00 0.19 H new ATOM 366 N ASP A 59 -2.020 -1.625 7.339 1.00 0.29 N ATOM 367 CA ASP A 59 -1.681 -0.450 8.206 1.00 0.37 C ATOM 368 C ASP A 59 -2.855 0.462 8.509 1.00 0.53 C ATOM 369 O ASP A 59 -2.742 1.701 8.463 1.00 1.24 O ATOM 370 CB ASP A 59 -0.503 0.375 7.745 1.00 0.33 C ATOM 371 CG ASP A 59 0.673 -0.398 7.156 1.00 0.29 C ATOM 372 OD1 ASP A 59 0.996 -1.499 7.682 1.00 0.36 O ATOM 373 OD2 ASP A 59 1.372 0.132 6.269 1.00 0.40 O ATOM 0 H ASP A 59 -1.584 -2.498 7.637 1.00 0.29 H new ATOM 0 HA ASP A 59 -1.383 -0.942 9.132 1.00 0.37 H new ATOM 0 HB2 ASP A 59 -0.855 1.086 6.997 1.00 0.33 H new ATOM 0 HB3 ASP A 59 -0.140 0.957 8.592 1.00 0.33 H new ATOM 378 N LYS A 60 -3.977 -0.157 8.786 1.00 0.32 N ATOM 379 CA LYS A 60 -5.233 0.489 9.117 1.00 0.28 C ATOM 380 C LYS A 60 -5.837 1.290 7.928 1.00 0.21 C ATOM 381 O LYS A 60 -6.893 1.917 8.047 1.00 0.23 O ATOM 382 CB LYS A 60 -5.099 1.287 10.414 1.00 0.32 C ATOM 383 CG LYS A 60 -6.387 1.817 11.014 1.00 0.35 C ATOM 384 CD LYS A 60 -6.116 2.350 12.403 1.00 0.59 C ATOM 385 CE LYS A 60 -7.320 3.039 13.026 1.00 1.67 C ATOM 386 NZ LYS A 60 -7.737 4.255 12.290 1.00 2.54 N ATOM 0 H LYS A 60 -4.047 -1.175 8.788 1.00 0.32 H new ATOM 0 HA LYS A 60 -5.975 -0.287 9.306 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -4.611 0.655 11.156 1.00 0.32 H new ATOM 0 HB3 LYS A 60 -4.435 2.131 10.229 1.00 0.32 H new ATOM 0 HG2 LYS A 60 -6.796 2.607 10.384 1.00 0.35 H new ATOM 0 HG3 LYS A 60 -7.134 1.024 11.057 1.00 0.35 H new ATOM 0 HD2 LYS A 60 -5.803 1.527 13.046 1.00 0.59 H new ATOM 0 HD3 LYS A 60 -5.285 3.054 12.359 1.00 0.59 H new ATOM 0 HE2 LYS A 60 -8.154 2.339 13.061 1.00 1.67 H new ATOM 0 HE3 LYS A 60 -7.085 3.307 14.056 1.00 1.67 H new ATOM 0 HZ1 LYS A 60 -8.446 4.773 12.848 1.00 2.54 H new ATOM 0 HZ2 LYS A 60 -6.910 4.865 12.130 1.00 2.54 H new ATOM 0 HZ3 LYS A 60 -8.149 3.983 11.375 1.00 2.54 H new ATOM 400 N LEU A 61 -5.179 1.261 6.789 1.00 0.17 N ATOM 401 CA LEU A 61 -5.747 1.838 5.582 1.00 0.13 C ATOM 402 C LEU A 61 -6.648 0.807 4.922 1.00 0.10 C ATOM 403 O LEU A 61 -6.261 -0.357 4.780 1.00 0.10 O ATOM 404 CB LEU A 61 -4.670 2.234 4.605 1.00 0.16 C ATOM 405 CG LEU A 61 -3.613 3.215 5.089 1.00 0.19 C ATOM 406 CD1 LEU A 61 -2.615 3.454 3.986 1.00 0.19 C ATOM 407 CD2 LEU A 61 -4.244 4.529 5.520 1.00 0.23 C ATOM 0 H LEU A 61 -4.254 0.847 6.670 1.00 0.17 H new ATOM 0 HA LEU A 61 -6.310 2.730 5.859 1.00 0.13 H new ATOM 0 HB2 LEU A 61 -4.163 1.327 4.277 1.00 0.16 H new ATOM 0 HB3 LEU A 61 -5.153 2.664 3.728 1.00 0.16 H new ATOM 0 HG LEU A 61 -3.107 2.788 5.955 1.00 0.19 H new ATOM 0 HD11 LEU A 61 -1.855 4.157 4.329 1.00 0.19 H new ATOM 0 HD12 LEU A 61 -2.141 2.511 3.714 1.00 0.19 H new ATOM 0 HD13 LEU A 61 -3.126 3.867 3.116 1.00 0.19 H new ATOM 0 HD21 LEU A 61 -3.466 5.212 5.861 1.00 0.23 H new ATOM 0 HD22 LEU A 61 -4.772 4.973 4.676 1.00 0.23 H new ATOM 0 HD23 LEU A 61 -4.948 4.346 6.332 1.00 0.23 H new ATOM 419 N ILE A 62 -7.821 1.213 4.508 1.00 0.09 N ATOM 420 CA ILE A 62 -8.752 0.280 3.930 1.00 0.07 C ATOM 421 C ILE A 62 -8.645 0.368 2.422 1.00 0.06 C ATOM 422 O ILE A 62 -8.786 1.454 1.849 1.00 0.06 O ATOM 423 CB ILE A 62 -10.220 0.597 4.320 1.00 0.08 C ATOM 424 CG1 ILE A 62 -10.364 0.913 5.809 1.00 0.20 C ATOM 425 CG2 ILE A 62 -11.090 -0.578 3.980 1.00 0.11 C ATOM 426 CD1 ILE A 62 -9.970 -0.202 6.744 1.00 0.46 C ATOM 0 H ILE A 62 -8.152 2.176 4.560 1.00 0.09 H new ATOM 0 HA ILE A 62 -8.503 -0.713 4.304 1.00 0.07 H new ATOM 0 HB ILE A 62 -10.528 1.479 3.759 1.00 0.08 H new ATOM 0 HG12 ILE A 62 -9.757 1.789 6.038 1.00 0.20 H new ATOM 0 HG13 ILE A 62 -11.401 1.183 6.008 1.00 0.20 H new ATOM 0 HG21 ILE A 62 -12.122 -0.358 4.253 1.00 0.11 H new ATOM 0 HG22 ILE A 62 -11.032 -0.776 2.910 1.00 0.11 H new ATOM 0 HG23 ILE A 62 -10.748 -1.455 4.530 1.00 0.11 H new ATOM 0 HD11 ILE A 62 -10.109 0.122 7.775 1.00 0.46 H new ATOM 0 HD12 ILE A 62 -10.593 -1.076 6.551 1.00 0.46 H new ATOM 0 HD13 ILE A 62 -8.923 -0.460 6.582 1.00 0.46 H new ATOM 438 N PHE A 63 -8.335 -0.734 1.799 1.00 0.05 N ATOM 439 CA PHE A 63 -8.208 -0.811 0.374 1.00 0.05 C ATOM 440 C PHE A 63 -8.322 -2.178 -0.213 1.00 0.04 C ATOM 441 O PHE A 63 -8.408 -3.158 0.489 1.00 0.05 O ATOM 442 CB PHE A 63 -7.031 -0.032 -0.177 1.00 0.07 C ATOM 443 CG PHE A 63 -5.724 -0.238 0.508 1.00 0.09 C ATOM 444 CD1 PHE A 63 -5.230 -1.486 0.869 1.00 0.11 C ATOM 445 CD2 PHE A 63 -4.991 0.863 0.806 1.00 0.10 C ATOM 446 CE1 PHE A 63 -4.014 -1.577 1.512 1.00 0.14 C ATOM 447 CE2 PHE A 63 -3.807 0.769 1.428 1.00 0.12 C ATOM 448 CZ PHE A 63 -3.301 -0.433 1.791 1.00 0.13 C ATOM 0 H PHE A 63 -8.161 -1.618 2.277 1.00 0.05 H new ATOM 0 HA PHE A 63 -9.106 -0.300 0.025 1.00 0.05 H new ATOM 0 HB2 PHE A 63 -6.911 -0.292 -1.229 1.00 0.07 H new ATOM 0 HB3 PHE A 63 -7.275 1.030 -0.137 1.00 0.07 H new ATOM 0 HD1 PHE A 63 -5.795 -2.379 0.647 1.00 0.11 H new ATOM 0 HD2 PHE A 63 -5.369 1.838 0.536 1.00 0.10 H new ATOM 0 HE1 PHE A 63 -3.622 -2.543 1.796 1.00 0.14 H new ATOM 0 HE2 PHE A 63 -3.247 1.667 1.643 1.00 0.12 H new ATOM 0 HZ PHE A 63 -2.347 -0.494 2.294 1.00 0.13 H new ATOM 458 N HIS A 64 -8.388 -2.201 -1.513 1.00 0.04 N ATOM 459 CA HIS A 64 -8.415 -3.412 -2.294 1.00 0.04 C ATOM 460 C HIS A 64 -7.050 -4.066 -2.169 1.00 0.06 C ATOM 461 O HIS A 64 -6.011 -3.394 -2.209 1.00 0.08 O ATOM 462 CB HIS A 64 -8.643 -3.062 -3.772 1.00 0.05 C ATOM 463 CG HIS A 64 -9.798 -2.148 -4.062 1.00 0.05 C ATOM 464 ND1 HIS A 64 -9.678 -0.766 -4.006 1.00 0.06 N ATOM 465 CD2 HIS A 64 -11.049 -2.456 -4.434 1.00 0.06 C ATOM 466 CE1 HIS A 64 -10.856 -0.291 -4.350 1.00 0.06 C ATOM 467 NE2 HIS A 64 -11.722 -1.275 -4.618 1.00 0.07 N ATOM 0 H HIS A 64 -8.426 -1.354 -2.079 1.00 0.04 H new ATOM 0 HA HIS A 64 -9.210 -4.071 -1.945 1.00 0.04 H new ATOM 0 HB2 HIS A 64 -7.735 -2.601 -4.160 1.00 0.05 H new ATOM 0 HB3 HIS A 64 -8.791 -3.989 -4.326 1.00 0.05 H new ATOM 0 HD1 HIS A 64 -8.849 -0.230 -3.751 1.00 0.06 H new ATOM 0 HD2 HIS A 64 -11.452 -3.450 -4.565 1.00 0.06 H new ATOM 0 HE1 HIS A 64 -11.094 0.761 -4.409 1.00 0.06 H new ATOM 475 N ASN A 65 -7.061 -5.367 -1.992 1.00 0.06 N ATOM 476 CA ASN A 65 -5.860 -6.154 -1.841 1.00 0.07 C ATOM 477 C ASN A 65 -4.976 -6.068 -3.083 1.00 0.08 C ATOM 478 O ASN A 65 -3.778 -6.138 -2.992 1.00 0.10 O ATOM 479 CB ASN A 65 -6.228 -7.629 -1.548 1.00 0.09 C ATOM 480 CG ASN A 65 -6.645 -8.450 -2.772 1.00 0.15 C ATOM 481 OD1 ASN A 65 -7.802 -8.433 -3.187 1.00 1.06 O ATOM 482 ND2 ASN A 65 -5.726 -9.214 -3.318 1.00 1.07 N ATOM 0 H ASN A 65 -7.919 -5.917 -1.948 1.00 0.06 H new ATOM 0 HA ASN A 65 -5.295 -5.749 -1.001 1.00 0.07 H new ATOM 0 HB2 ASN A 65 -5.372 -8.114 -1.079 1.00 0.09 H new ATOM 0 HB3 ASN A 65 -7.042 -7.647 -0.823 1.00 0.09 H new ATOM 0 HD21 ASN A 65 -5.965 -9.814 -4.108 1.00 1.07 H new ATOM 0 HD22 ASN A 65 -4.774 -9.207 -2.952 1.00 1.07 H new ATOM 489 N SER A 66 -5.599 -5.954 -4.224 1.00 0.09 N ATOM 490 CA SER A 66 -4.929 -5.936 -5.490 1.00 0.12 C ATOM 491 C SER A 66 -4.233 -4.606 -5.870 1.00 0.11 C ATOM 492 O SER A 66 -3.429 -4.584 -6.802 1.00 0.15 O ATOM 493 CB SER A 66 -5.931 -6.328 -6.548 1.00 0.16 C ATOM 494 OG SER A 66 -7.096 -5.505 -6.469 1.00 0.17 O ATOM 0 H SER A 66 -6.613 -5.869 -4.298 1.00 0.09 H new ATOM 0 HA SER A 66 -4.104 -6.645 -5.414 1.00 0.12 H new ATOM 0 HB2 SER A 66 -5.480 -6.235 -7.536 1.00 0.16 H new ATOM 0 HB3 SER A 66 -6.209 -7.374 -6.422 1.00 0.16 H new ATOM 0 HG SER A 66 -7.733 -5.773 -7.164 1.00 0.17 H new ATOM 500 N CYS A 67 -4.505 -3.517 -5.182 1.00 0.08 N ATOM 501 CA CYS A 67 -4.072 -2.239 -5.740 1.00 0.09 C ATOM 502 C CYS A 67 -2.812 -1.626 -5.162 1.00 0.10 C ATOM 503 O CYS A 67 -2.209 -0.757 -5.809 1.00 0.20 O ATOM 504 CB CYS A 67 -5.212 -1.238 -5.776 1.00 0.09 C ATOM 505 SG CYS A 67 -6.086 -1.087 -4.230 1.00 0.07 S ATOM 0 H CYS A 67 -4.994 -3.478 -4.288 1.00 0.08 H new ATOM 0 HA CYS A 67 -3.775 -2.498 -6.756 1.00 0.09 H new ATOM 0 HB2 CYS A 67 -4.817 -0.262 -6.056 1.00 0.09 H new ATOM 0 HB3 CYS A 67 -5.917 -1.532 -6.554 1.00 0.09 H new ATOM 0 HG CYS A 67 -5.923 -2.171 -3.532 1.00 0.07 H new ATOM 510 N PHE A 68 -2.374 -2.031 -3.995 1.00 0.09 N ATOM 511 CA PHE A 68 -1.221 -1.366 -3.461 1.00 0.09 C ATOM 512 C PHE A 68 0.082 -1.950 -3.969 1.00 0.07 C ATOM 513 O PHE A 68 0.576 -2.961 -3.489 1.00 0.07 O ATOM 514 CB PHE A 68 -1.241 -1.157 -1.936 1.00 0.10 C ATOM 515 CG PHE A 68 -1.433 -2.344 -1.038 1.00 0.09 C ATOM 516 CD1 PHE A 68 -2.612 -3.073 -1.022 1.00 0.10 C ATOM 517 CD2 PHE A 68 -0.423 -2.696 -0.165 1.00 0.10 C ATOM 518 CE1 PHE A 68 -2.768 -4.139 -0.141 1.00 0.11 C ATOM 519 CE2 PHE A 68 -0.574 -3.741 0.709 1.00 0.12 C ATOM 520 CZ PHE A 68 -1.739 -4.464 0.726 1.00 0.10 C ATOM 0 H PHE A 68 -2.775 -2.777 -3.426 1.00 0.09 H new ATOM 0 HA PHE A 68 -1.282 -0.354 -3.863 1.00 0.09 H new ATOM 0 HB2 PHE A 68 -0.300 -0.683 -1.657 1.00 0.10 H new ATOM 0 HB3 PHE A 68 -2.035 -0.444 -1.713 1.00 0.10 H new ATOM 0 HD1 PHE A 68 -3.414 -2.812 -1.697 1.00 0.10 H new ATOM 0 HD2 PHE A 68 0.502 -2.138 -0.171 1.00 0.10 H new ATOM 0 HE1 PHE A 68 -3.685 -4.709 -0.134 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.227 -3.996 1.387 1.00 0.12 H new ATOM 0 HZ PHE A 68 -1.854 -5.287 1.416 1.00 0.10 H new ATOM 530 N CYS A 69 0.585 -1.320 -4.980 1.00 0.07 N ATOM 531 CA CYS A 69 1.827 -1.656 -5.592 1.00 0.07 C ATOM 532 C CYS A 69 2.818 -0.568 -5.244 1.00 0.06 C ATOM 533 O CYS A 69 2.429 0.460 -4.680 1.00 0.06 O ATOM 534 CB CYS A 69 1.652 -1.736 -7.112 1.00 0.09 C ATOM 535 SG CYS A 69 0.312 -2.839 -7.641 1.00 0.12 S ATOM 0 H CYS A 69 0.122 -0.525 -5.419 1.00 0.07 H new ATOM 0 HA CYS A 69 2.181 -2.623 -5.236 1.00 0.07 H new ATOM 0 HB2 CYS A 69 1.460 -0.735 -7.499 1.00 0.09 H new ATOM 0 HB3 CYS A 69 2.587 -2.076 -7.558 1.00 0.09 H new ATOM 0 HG CYS A 69 0.238 -2.841 -8.939 1.00 0.12 H new ATOM 541 N CYS A 70 4.079 -0.796 -5.531 1.00 0.05 N ATOM 542 CA CYS A 70 5.086 0.206 -5.296 1.00 0.05 C ATOM 543 C CYS A 70 4.870 1.365 -6.246 1.00 0.06 C ATOM 544 O CYS A 70 4.475 1.205 -7.404 1.00 0.08 O ATOM 545 CB CYS A 70 6.484 -0.406 -5.424 1.00 0.05 C ATOM 546 SG CYS A 70 7.935 0.694 -5.306 1.00 0.06 S ATOM 0 H CYS A 70 4.429 -1.668 -5.928 1.00 0.05 H new ATOM 0 HA CYS A 70 5.004 0.590 -4.279 1.00 0.05 H new ATOM 0 HB2 CYS A 70 6.583 -1.168 -4.651 1.00 0.05 H new ATOM 0 HB3 CYS A 70 6.534 -0.918 -6.385 1.00 0.05 H new ATOM 0 HG CYS A 70 8.984 -0.004 -4.985 1.00 0.06 H new ATOM 551 N LYS A 71 5.069 2.513 -5.714 1.00 0.09 N ATOM 552 CA LYS A 71 4.863 3.746 -6.420 1.00 0.11 C ATOM 553 C LYS A 71 6.014 4.022 -7.375 1.00 0.12 C ATOM 554 O LYS A 71 5.834 4.667 -8.405 1.00 0.16 O ATOM 555 CB LYS A 71 4.717 4.888 -5.426 1.00 0.14 C ATOM 556 CG LYS A 71 4.182 6.142 -6.059 1.00 0.17 C ATOM 557 CD LYS A 71 2.734 5.982 -6.466 1.00 0.30 C ATOM 558 CE LYS A 71 2.485 6.694 -7.760 1.00 0.55 C ATOM 559 NZ LYS A 71 2.832 8.132 -7.693 1.00 1.33 N ATOM 0 H LYS A 71 5.387 2.637 -4.753 1.00 0.09 H new ATOM 0 HA LYS A 71 3.949 3.663 -7.008 1.00 0.11 H new ATOM 0 HB2 LYS A 71 4.051 4.580 -4.620 1.00 0.14 H new ATOM 0 HB3 LYS A 71 5.687 5.098 -4.975 1.00 0.14 H new ATOM 0 HG2 LYS A 71 4.275 6.972 -5.359 1.00 0.17 H new ATOM 0 HG3 LYS A 71 4.781 6.394 -6.934 1.00 0.17 H new ATOM 0 HD2 LYS A 71 2.492 4.924 -6.571 1.00 0.30 H new ATOM 0 HD3 LYS A 71 2.083 6.383 -5.689 1.00 0.30 H new ATOM 0 HE2 LYS A 71 3.068 6.220 -8.550 1.00 0.55 H new ATOM 0 HE3 LYS A 71 1.435 6.589 -8.032 1.00 0.55 H new ATOM 0 HZ1 LYS A 71 2.457 8.619 -8.532 1.00 1.33 H new ATOM 0 HZ2 LYS A 71 2.417 8.550 -6.836 1.00 1.33 H new ATOM 0 HZ3 LYS A 71 3.866 8.239 -7.664 1.00 1.33 H new ATOM 573 N HIS A 72 7.187 3.515 -7.049 1.00 0.11 N ATOM 574 CA HIS A 72 8.342 3.735 -7.898 1.00 0.12 C ATOM 575 C HIS A 72 8.396 2.646 -8.975 1.00 0.11 C ATOM 576 O HIS A 72 8.643 2.930 -10.142 1.00 0.13 O ATOM 577 CB HIS A 72 9.625 3.783 -7.067 1.00 0.13 C ATOM 578 CG HIS A 72 10.844 4.289 -7.804 1.00 0.18 C ATOM 579 ND1 HIS A 72 11.754 3.616 -8.539 1.00 0.24 N flip ATOM 580 CD2 HIS A 72 11.232 5.606 -7.721 1.00 0.20 C flip ATOM 581 CE1 HIS A 72 12.720 4.514 -8.901 1.00 0.27 C flip ATOM 582 NE2 HIS A 72 12.375 5.686 -8.392 1.00 0.26 N flip ATOM 0 H HIS A 72 7.365 2.956 -6.215 1.00 0.11 H new ATOM 0 HA HIS A 72 8.252 4.702 -8.394 1.00 0.12 H new ATOM 0 HB2 HIS A 72 9.454 4.419 -6.198 1.00 0.13 H new ATOM 0 HB3 HIS A 72 9.835 2.781 -6.692 1.00 0.13 H new ATOM 0 HD2 HIS A 72 10.715 6.408 -7.215 1.00 0.20 H new ATOM 0 HE1 HIS A 72 13.600 4.306 -9.492 1.00 0.27 H new ATOM 0 HE2 HIS A 72 12.918 6.542 -8.501 1.00 0.26 H new ATOM 590 N CYS A 73 8.126 1.404 -8.588 1.00 0.09 N ATOM 591 CA CYS A 73 8.040 0.345 -9.544 1.00 0.09 C ATOM 592 C CYS A 73 6.671 -0.268 -9.370 1.00 0.08 C ATOM 593 O CYS A 73 6.312 -0.600 -8.270 1.00 0.07 O ATOM 594 CB CYS A 73 9.174 -0.684 -9.333 1.00 0.10 C ATOM 595 SG CYS A 73 9.138 -1.734 -7.829 1.00 0.08 S ATOM 0 H CYS A 73 7.966 1.123 -7.621 1.00 0.09 H new ATOM 0 HA CYS A 73 8.165 0.711 -10.563 1.00 0.09 H new ATOM 0 HB2 CYS A 73 9.186 -1.346 -10.199 1.00 0.10 H new ATOM 0 HB3 CYS A 73 10.119 -0.140 -9.335 1.00 0.10 H new ATOM 0 HG CYS A 73 8.730 -1.028 -6.817 1.00 0.08 H new ATOM 600 N HIS A 74 5.941 -0.489 -10.420 1.00 0.10 N ATOM 601 CA HIS A 74 4.530 -0.893 -10.289 1.00 0.10 C ATOM 602 C HIS A 74 4.410 -2.412 -10.114 1.00 0.10 C ATOM 603 O HIS A 74 3.674 -3.099 -10.820 1.00 0.13 O ATOM 604 CB HIS A 74 3.745 -0.380 -11.500 1.00 0.13 C ATOM 605 CG HIS A 74 2.248 -0.445 -11.369 1.00 1.21 C ATOM 606 ND1 HIS A 74 1.466 -1.246 -12.154 1.00 1.81 N ATOM 607 CD2 HIS A 74 1.396 0.235 -10.566 1.00 2.26 C ATOM 608 CE1 HIS A 74 0.208 -1.064 -11.849 1.00 2.72 C ATOM 609 NE2 HIS A 74 0.133 -0.170 -10.887 1.00 3.02 N ATOM 0 H HIS A 74 6.274 -0.404 -11.380 1.00 0.10 H new ATOM 0 HA HIS A 74 4.100 -0.446 -9.392 1.00 0.10 H new ATOM 0 HB2 HIS A 74 4.032 0.655 -11.687 1.00 0.13 H new ATOM 0 HB3 HIS A 74 4.042 -0.957 -12.376 1.00 0.13 H new ATOM 0 HD2 HIS A 74 1.665 0.961 -9.813 1.00 2.26 H new ATOM 0 HE1 HIS A 74 -0.631 -1.565 -12.310 1.00 2.72 H new ATOM 0 HE2 HIS A 74 -0.727 0.165 -10.453 1.00 3.02 H new ATOM 618 N THR A 75 5.122 -2.897 -9.145 1.00 0.10 N ATOM 619 CA THR A 75 5.159 -4.288 -8.836 1.00 0.10 C ATOM 620 C THR A 75 4.142 -4.572 -7.730 1.00 0.10 C ATOM 621 O THR A 75 4.022 -3.787 -6.752 1.00 0.10 O ATOM 622 CB THR A 75 6.603 -4.757 -8.434 1.00 0.10 C ATOM 623 OG1 THR A 75 6.698 -6.186 -8.469 1.00 0.11 O ATOM 624 CG2 THR A 75 7.009 -4.273 -7.039 1.00 0.10 C ATOM 0 H THR A 75 5.705 -2.323 -8.536 1.00 0.10 H new ATOM 0 HA THR A 75 4.893 -4.861 -9.724 1.00 0.10 H new ATOM 0 HB THR A 75 7.282 -4.315 -9.163 1.00 0.10 H new ATOM 0 HG1 THR A 75 7.605 -6.460 -8.217 1.00 0.11 H new ATOM 0 HG21 THR A 75 8.015 -4.625 -6.810 1.00 0.10 H new ATOM 0 HG22 THR A 75 6.990 -3.183 -7.012 1.00 0.10 H new ATOM 0 HG23 THR A 75 6.311 -4.666 -6.300 1.00 0.10 H new ATOM 632 N LYS A 76 3.354 -5.614 -7.917 1.00 0.11 N ATOM 633 CA LYS A 76 2.357 -5.986 -6.960 1.00 0.11 C ATOM 634 C LYS A 76 2.962 -6.619 -5.731 1.00 0.11 C ATOM 635 O LYS A 76 3.274 -7.807 -5.685 1.00 0.16 O ATOM 636 CB LYS A 76 1.178 -6.799 -7.532 1.00 0.13 C ATOM 637 CG LYS A 76 1.445 -7.665 -8.766 1.00 0.86 C ATOM 638 CD LYS A 76 1.544 -6.819 -10.048 1.00 1.59 C ATOM 639 CE LYS A 76 0.230 -6.104 -10.399 1.00 2.07 C ATOM 640 NZ LYS A 76 -0.903 -7.037 -10.582 1.00 2.61 N ATOM 0 H LYS A 76 3.395 -6.218 -8.738 1.00 0.11 H new ATOM 0 HA LYS A 76 1.901 -5.045 -6.652 1.00 0.11 H new ATOM 0 HB2 LYS A 76 0.803 -7.448 -6.741 1.00 0.13 H new ATOM 0 HB3 LYS A 76 0.377 -6.102 -7.778 1.00 0.13 H new ATOM 0 HG2 LYS A 76 2.371 -8.222 -8.626 1.00 0.86 H new ATOM 0 HG3 LYS A 76 0.646 -8.398 -8.875 1.00 0.86 H new ATOM 0 HD2 LYS A 76 2.334 -6.077 -9.927 1.00 1.59 H new ATOM 0 HD3 LYS A 76 1.835 -7.462 -10.879 1.00 1.59 H new ATOM 0 HE2 LYS A 76 -0.014 -5.395 -9.608 1.00 2.07 H new ATOM 0 HE3 LYS A 76 0.370 -5.527 -11.313 1.00 2.07 H new ATOM 0 HZ1 LYS A 76 -1.731 -6.513 -10.932 1.00 2.61 H new ATOM 0 HZ2 LYS A 76 -0.641 -7.771 -11.271 1.00 2.61 H new ATOM 0 HZ3 LYS A 76 -1.135 -7.484 -9.672 1.00 2.61 H new ATOM 654 N LEU A 77 3.180 -5.778 -4.781 1.00 0.07 N ATOM 655 CA LEU A 77 3.762 -6.099 -3.504 1.00 0.06 C ATOM 656 C LEU A 77 2.725 -6.268 -2.433 1.00 0.06 C ATOM 657 O LEU A 77 3.033 -6.637 -1.282 1.00 0.07 O ATOM 658 CB LEU A 77 4.790 -5.020 -3.171 1.00 0.05 C ATOM 659 CG LEU A 77 4.295 -3.537 -3.151 1.00 0.04 C ATOM 660 CD1 LEU A 77 3.347 -3.186 -2.021 1.00 0.05 C ATOM 661 CD2 LEU A 77 5.461 -2.656 -3.080 1.00 0.04 C ATOM 0 H LEU A 77 2.947 -4.789 -4.869 1.00 0.07 H new ATOM 0 HA LEU A 77 4.262 -7.066 -3.557 1.00 0.06 H new ATOM 0 HB2 LEU A 77 5.212 -5.247 -2.192 1.00 0.05 H new ATOM 0 HB3 LEU A 77 5.603 -5.094 -3.894 1.00 0.05 H new ATOM 0 HG LEU A 77 3.722 -3.402 -4.068 1.00 0.04 H new ATOM 0 HD11 LEU A 77 3.063 -2.136 -2.097 1.00 0.05 H new ATOM 0 HD12 LEU A 77 2.455 -3.809 -2.088 1.00 0.05 H new ATOM 0 HD13 LEU A 77 3.840 -3.360 -1.065 1.00 0.05 H new ATOM 0 HD21 LEU A 77 5.132 -1.617 -3.065 1.00 0.04 H new ATOM 0 HD22 LEU A 77 6.025 -2.871 -2.172 1.00 0.04 H new ATOM 0 HD23 LEU A 77 6.097 -2.823 -3.950 1.00 0.04 H new ATOM 673 N SER A 78 1.510 -6.008 -2.811 1.00 0.06 N ATOM 674 CA SER A 78 0.420 -6.025 -1.933 1.00 0.07 C ATOM 675 C SER A 78 0.244 -7.379 -1.256 1.00 0.07 C ATOM 676 O SER A 78 0.326 -8.441 -1.900 1.00 0.08 O ATOM 677 CB SER A 78 -0.794 -5.639 -2.752 1.00 0.07 C ATOM 678 OG SER A 78 -0.732 -6.242 -4.042 1.00 0.08 O ATOM 0 H SER A 78 1.261 -5.773 -3.772 1.00 0.06 H new ATOM 0 HA SER A 78 0.576 -5.322 -1.115 1.00 0.07 H new ATOM 0 HB2 SER A 78 -1.703 -5.954 -2.239 1.00 0.07 H new ATOM 0 HB3 SER A 78 -0.844 -4.555 -2.852 1.00 0.07 H new ATOM 0 HG SER A 78 -1.634 -6.496 -4.328 1.00 0.08 H new ATOM 684 N LEU A 79 -0.031 -7.290 0.040 1.00 0.08 N ATOM 685 CA LEU A 79 -0.248 -8.400 0.948 1.00 0.09 C ATOM 686 C LEU A 79 0.664 -9.598 0.693 1.00 0.13 C ATOM 687 O LEU A 79 0.224 -10.681 0.299 1.00 0.18 O ATOM 688 CB LEU A 79 -1.714 -8.759 1.018 1.00 0.10 C ATOM 689 CG LEU A 79 -2.319 -8.822 2.431 1.00 0.11 C ATOM 690 CD1 LEU A 79 -1.697 -9.938 3.210 1.00 0.11 C ATOM 691 CD2 LEU A 79 -2.150 -7.480 3.172 1.00 0.14 C ATOM 0 H LEU A 79 -0.112 -6.387 0.508 1.00 0.08 H new ATOM 0 HA LEU A 79 0.049 -8.059 1.940 1.00 0.09 H new ATOM 0 HB2 LEU A 79 -2.276 -8.030 0.434 1.00 0.10 H new ATOM 0 HB3 LEU A 79 -1.855 -9.728 0.539 1.00 0.10 H new ATOM 0 HG LEU A 79 -3.388 -9.014 2.335 1.00 0.11 H new ATOM 0 HD11 LEU A 79 -2.133 -9.972 4.208 1.00 0.11 H new ATOM 0 HD12 LEU A 79 -1.881 -10.884 2.701 1.00 0.11 H new ATOM 0 HD13 LEU A 79 -0.623 -9.772 3.289 1.00 0.11 H new ATOM 0 HD21 LEU A 79 -2.588 -7.556 4.167 1.00 0.14 H new ATOM 0 HD22 LEU A 79 -1.090 -7.243 3.259 1.00 0.14 H new ATOM 0 HD23 LEU A 79 -2.653 -6.690 2.614 1.00 0.14 H new ATOM 703 N GLY A 80 1.922 -9.362 0.907 1.00 0.19 N ATOM 704 CA GLY A 80 2.934 -10.359 0.767 1.00 0.24 C ATOM 705 C GLY A 80 4.211 -9.798 1.286 1.00 0.24 C ATOM 706 O GLY A 80 4.734 -10.237 2.313 1.00 0.29 O ATOM 0 H GLY A 80 2.280 -8.450 1.190 1.00 0.19 H new ATOM 0 HA2 GLY A 80 2.661 -11.258 1.319 1.00 0.24 H new ATOM 0 HA3 GLY A 80 3.042 -10.647 -0.279 1.00 0.24 H new ATOM 710 N SER A 81 4.675 -8.768 0.622 1.00 0.20 N ATOM 711 CA SER A 81 5.854 -8.067 1.044 1.00 0.19 C ATOM 712 C SER A 81 5.729 -6.607 0.644 1.00 0.13 C ATOM 713 O SER A 81 5.884 -6.264 -0.522 1.00 0.13 O ATOM 714 CB SER A 81 7.112 -8.720 0.424 1.00 0.24 C ATOM 715 OG SER A 81 7.020 -8.834 -0.997 1.00 0.26 O ATOM 0 H SER A 81 4.244 -8.396 -0.224 1.00 0.20 H new ATOM 0 HA SER A 81 5.957 -8.124 2.128 1.00 0.19 H new ATOM 0 HB2 SER A 81 7.990 -8.129 0.683 1.00 0.24 H new ATOM 0 HB3 SER A 81 7.256 -9.710 0.857 1.00 0.24 H new ATOM 0 HG SER A 81 6.579 -8.038 -1.361 1.00 0.26 H new ATOM 721 N TYR A 82 5.476 -5.741 1.596 1.00 0.10 N ATOM 722 CA TYR A 82 5.261 -4.379 1.276 1.00 0.06 C ATOM 723 C TYR A 82 5.844 -3.485 2.331 1.00 0.09 C ATOM 724 O TYR A 82 6.222 -3.946 3.409 1.00 0.11 O ATOM 725 CB TYR A 82 3.750 -4.115 1.102 1.00 0.06 C ATOM 726 CG TYR A 82 2.879 -4.338 2.330 1.00 0.08 C ATOM 727 CD1 TYR A 82 2.874 -3.412 3.344 1.00 0.17 C ATOM 728 CD2 TYR A 82 2.034 -5.441 2.449 1.00 0.12 C ATOM 729 CE1 TYR A 82 2.081 -3.552 4.449 1.00 0.18 C ATOM 730 CE2 TYR A 82 1.237 -5.594 3.558 1.00 0.13 C ATOM 731 CZ TYR A 82 1.263 -4.647 4.555 1.00 0.15 C ATOM 732 OH TYR A 82 0.471 -4.804 5.659 1.00 0.15 O ATOM 0 H TYR A 82 5.417 -5.968 2.589 1.00 0.10 H new ATOM 0 HA TYR A 82 5.766 -4.154 0.336 1.00 0.06 H new ATOM 0 HB2 TYR A 82 3.619 -3.084 0.773 1.00 0.06 H new ATOM 0 HB3 TYR A 82 3.381 -4.755 0.301 1.00 0.06 H new ATOM 0 HD1 TYR A 82 3.516 -2.547 3.266 1.00 0.17 H new ATOM 0 HD2 TYR A 82 2.006 -6.181 1.663 1.00 0.12 H new ATOM 0 HE1 TYR A 82 2.099 -2.807 5.231 1.00 0.18 H new ATOM 0 HE2 TYR A 82 0.592 -6.456 3.646 1.00 0.13 H new ATOM 0 HH TYR A 82 -0.047 -5.632 5.575 1.00 0.15 H new ATOM 742 N ALA A 83 5.956 -2.246 2.007 1.00 0.11 N ATOM 743 CA ALA A 83 6.368 -1.239 2.932 1.00 0.15 C ATOM 744 C ALA A 83 5.578 0.005 2.610 1.00 0.11 C ATOM 745 O ALA A 83 5.640 0.513 1.508 1.00 0.13 O ATOM 746 CB ALA A 83 7.852 -0.989 2.801 1.00 0.21 C ATOM 0 H ALA A 83 5.760 -1.891 1.071 1.00 0.11 H new ATOM 0 HA ALA A 83 6.183 -1.548 3.961 1.00 0.15 H new ATOM 0 HB1 ALA A 83 8.155 -0.219 3.511 1.00 0.21 H new ATOM 0 HB2 ALA A 83 8.396 -1.910 3.010 1.00 0.21 H new ATOM 0 HB3 ALA A 83 8.077 -0.657 1.788 1.00 0.21 H new ATOM 752 N ALA A 84 4.818 0.479 3.520 1.00 0.13 N ATOM 753 CA ALA A 84 3.983 1.594 3.213 1.00 0.15 C ATOM 754 C ALA A 84 4.456 2.854 3.905 1.00 0.18 C ATOM 755 O ALA A 84 4.742 2.842 5.119 1.00 0.22 O ATOM 756 CB ALA A 84 2.547 1.271 3.563 1.00 0.20 C ATOM 0 H ALA A 84 4.749 0.125 4.474 1.00 0.13 H new ATOM 0 HA ALA A 84 4.044 1.787 2.142 1.00 0.15 H new ATOM 0 HB1 ALA A 84 1.914 2.126 3.327 1.00 0.20 H new ATOM 0 HB2 ALA A 84 2.218 0.406 2.988 1.00 0.20 H new ATOM 0 HB3 ALA A 84 2.473 1.048 4.627 1.00 0.20 H new ATOM 762 N LEU A 85 4.559 3.925 3.145 1.00 0.21 N ATOM 763 CA LEU A 85 4.899 5.208 3.673 1.00 0.26 C ATOM 764 C LEU A 85 3.694 6.082 3.471 1.00 0.24 C ATOM 765 O LEU A 85 2.834 5.763 2.643 1.00 0.22 O ATOM 766 CB LEU A 85 6.119 5.862 2.958 1.00 0.33 C ATOM 767 CG LEU A 85 6.515 7.227 3.533 1.00 0.43 C ATOM 768 CD1 LEU A 85 7.323 7.098 4.786 1.00 0.53 C ATOM 769 CD2 LEU A 85 7.191 8.126 2.543 1.00 0.65 C ATOM 0 H LEU A 85 4.406 3.918 2.137 1.00 0.21 H new ATOM 0 HA LEU A 85 5.179 5.096 4.720 1.00 0.26 H new ATOM 0 HB2 LEU A 85 6.973 5.188 3.027 1.00 0.33 H new ATOM 0 HB3 LEU A 85 5.888 5.977 1.899 1.00 0.33 H new ATOM 0 HG LEU A 85 5.572 7.711 3.788 1.00 0.43 H new ATOM 0 HD11 LEU A 85 7.580 8.090 5.157 1.00 0.53 H new ATOM 0 HD12 LEU A 85 6.742 6.568 5.541 1.00 0.53 H new ATOM 0 HD13 LEU A 85 8.236 6.542 4.574 1.00 0.53 H new ATOM 0 HD21 LEU A 85 7.441 9.072 3.022 1.00 0.65 H new ATOM 0 HD22 LEU A 85 8.103 7.650 2.182 1.00 0.65 H new ATOM 0 HD23 LEU A 85 6.522 8.311 1.703 1.00 0.65 H new ATOM 781 N HIS A 86 3.568 7.101 4.267 1.00 0.28 N ATOM 782 CA HIS A 86 2.547 8.108 4.064 1.00 0.27 C ATOM 783 C HIS A 86 2.552 8.604 2.610 1.00 0.28 C ATOM 784 O HIS A 86 3.579 9.060 2.087 1.00 0.34 O ATOM 785 CB HIS A 86 2.703 9.286 5.067 1.00 0.33 C ATOM 786 CG HIS A 86 4.105 9.839 5.248 1.00 0.41 C ATOM 787 ND1 HIS A 86 4.724 9.908 6.472 1.00 0.49 N ATOM 788 CD2 HIS A 86 4.994 10.356 4.368 1.00 0.45 C ATOM 789 CE1 HIS A 86 5.916 10.439 6.330 1.00 0.56 C ATOM 790 NE2 HIS A 86 6.099 10.720 5.068 1.00 0.54 N ATOM 0 H HIS A 86 4.165 7.266 5.077 1.00 0.28 H new ATOM 0 HA HIS A 86 1.579 7.647 4.257 1.00 0.27 H new ATOM 0 HB2 HIS A 86 2.055 10.099 4.742 1.00 0.33 H new ATOM 0 HB3 HIS A 86 2.338 8.957 6.040 1.00 0.33 H new ATOM 0 HD2 HIS A 86 4.850 10.460 3.303 1.00 0.45 H new ATOM 0 HE1 HIS A 86 6.627 10.614 7.124 1.00 0.56 H new ATOM 0 HE2 HIS A 86 6.937 11.145 4.672 1.00 0.54 H new ATOM 799 N GLY A 87 1.447 8.418 1.951 1.00 0.26 N ATOM 800 CA GLY A 87 1.310 8.872 0.606 1.00 0.32 C ATOM 801 C GLY A 87 1.637 7.826 -0.453 1.00 0.26 C ATOM 802 O GLY A 87 1.012 7.828 -1.526 1.00 0.26 O ATOM 0 H GLY A 87 0.623 7.951 2.330 1.00 0.26 H new ATOM 0 HA2 GLY A 87 0.287 9.215 0.455 1.00 0.32 H new ATOM 0 HA3 GLY A 87 1.961 9.734 0.459 1.00 0.32 H new ATOM 806 N GLU A 88 2.619 6.954 -0.200 1.00 0.22 N ATOM 807 CA GLU A 88 3.070 6.004 -1.220 1.00 0.18 C ATOM 808 C GLU A 88 3.340 4.626 -0.638 1.00 0.15 C ATOM 809 O GLU A 88 3.888 4.498 0.452 1.00 0.15 O ATOM 810 CB GLU A 88 4.347 6.525 -1.887 1.00 0.17 C ATOM 811 CG GLU A 88 4.202 7.918 -2.455 1.00 0.20 C ATOM 812 CD GLU A 88 5.486 8.492 -2.961 1.00 0.21 C ATOM 813 OE1 GLU A 88 5.903 8.167 -4.093 1.00 0.26 O ATOM 814 OE2 GLU A 88 6.075 9.321 -2.261 1.00 0.26 O ATOM 0 H GLU A 88 3.111 6.887 0.691 1.00 0.22 H new ATOM 0 HA GLU A 88 2.269 5.911 -1.953 1.00 0.18 H new ATOM 0 HB2 GLU A 88 5.157 6.521 -1.157 1.00 0.17 H new ATOM 0 HB3 GLU A 88 4.635 5.843 -2.687 1.00 0.17 H new ATOM 0 HG2 GLU A 88 3.477 7.896 -3.269 1.00 0.20 H new ATOM 0 HG3 GLU A 88 3.798 8.575 -1.685 1.00 0.20 H new ATOM 821 N PHE A 89 3.005 3.606 -1.381 1.00 0.13 N ATOM 822 CA PHE A 89 3.297 2.261 -0.998 1.00 0.10 C ATOM 823 C PHE A 89 4.523 1.913 -1.770 1.00 0.09 C ATOM 824 O PHE A 89 4.621 2.215 -2.962 1.00 0.09 O ATOM 825 CB PHE A 89 2.110 1.329 -1.315 1.00 0.09 C ATOM 826 CG PHE A 89 0.856 1.777 -0.597 1.00 0.09 C ATOM 827 CD1 PHE A 89 0.087 2.813 -1.115 1.00 0.14 C ATOM 828 CD2 PHE A 89 0.483 1.219 0.623 1.00 0.18 C ATOM 829 CE1 PHE A 89 -1.015 3.275 -0.447 1.00 0.19 C ATOM 830 CE2 PHE A 89 -0.612 1.694 1.298 1.00 0.22 C ATOM 831 CZ PHE A 89 -1.361 2.729 0.752 1.00 0.14 C ATOM 0 H PHE A 89 2.519 3.691 -2.274 1.00 0.13 H new ATOM 0 HA PHE A 89 3.461 2.149 0.074 1.00 0.10 H new ATOM 0 HB2 PHE A 89 1.932 1.316 -2.390 1.00 0.09 H new ATOM 0 HB3 PHE A 89 2.356 0.309 -1.020 1.00 0.09 H new ATOM 0 HD1 PHE A 89 0.363 3.260 -2.059 1.00 0.14 H new ATOM 0 HD2 PHE A 89 1.060 0.407 1.040 1.00 0.18 H new ATOM 0 HE1 PHE A 89 -1.609 4.071 -0.870 1.00 0.19 H new ATOM 0 HE2 PHE A 89 -0.891 1.266 2.249 1.00 0.22 H new ATOM 0 HZ PHE A 89 -2.224 3.103 1.282 1.00 0.14 H new ATOM 841 N TYR A 90 5.475 1.369 -1.121 1.00 0.08 N ATOM 842 CA TYR A 90 6.754 1.243 -1.712 1.00 0.08 C ATOM 843 C TYR A 90 7.241 -0.159 -1.475 1.00 0.06 C ATOM 844 O TYR A 90 6.821 -0.814 -0.524 1.00 0.08 O ATOM 845 CB TYR A 90 7.650 2.249 -0.991 1.00 0.09 C ATOM 846 CG TYR A 90 8.178 3.375 -1.829 1.00 0.10 C ATOM 847 CD1 TYR A 90 7.300 4.276 -2.417 1.00 0.15 C ATOM 848 CD2 TYR A 90 9.528 3.580 -2.001 1.00 0.13 C ATOM 849 CE1 TYR A 90 7.752 5.337 -3.152 1.00 0.22 C ATOM 850 CE2 TYR A 90 9.992 4.642 -2.739 1.00 0.20 C ATOM 851 CZ TYR A 90 9.097 5.522 -3.312 1.00 0.15 C ATOM 852 OH TYR A 90 9.556 6.582 -4.052 1.00 0.34 O ATOM 0 H TYR A 90 5.397 1.000 -0.173 1.00 0.08 H new ATOM 0 HA TYR A 90 6.748 1.433 -2.785 1.00 0.08 H new ATOM 0 HB2 TYR A 90 7.090 2.674 -0.158 1.00 0.09 H new ATOM 0 HB3 TYR A 90 8.497 1.711 -0.564 1.00 0.09 H new ATOM 0 HD1 TYR A 90 6.237 4.136 -2.291 1.00 0.15 H new ATOM 0 HD2 TYR A 90 10.232 2.897 -1.550 1.00 0.13 H new ATOM 0 HE1 TYR A 90 7.051 6.024 -3.603 1.00 0.22 H new ATOM 0 HE2 TYR A 90 11.054 4.788 -2.870 1.00 0.20 H new ATOM 0 HH TYR A 90 10.238 7.066 -3.542 1.00 0.34 H new ATOM 862 N CYS A 91 8.059 -0.664 -2.354 1.00 0.05 N ATOM 863 CA CYS A 91 8.598 -1.962 -2.110 1.00 0.05 C ATOM 864 C CYS A 91 9.698 -1.816 -1.100 1.00 0.08 C ATOM 865 O CYS A 91 10.324 -0.756 -1.082 1.00 0.08 O ATOM 866 CB CYS A 91 9.094 -2.663 -3.405 1.00 0.05 C ATOM 867 SG CYS A 91 10.475 -1.863 -4.262 1.00 0.06 S ATOM 0 H CYS A 91 8.357 -0.211 -3.218 1.00 0.05 H new ATOM 0 HA CYS A 91 7.812 -2.610 -1.724 1.00 0.05 H new ATOM 0 HB2 CYS A 91 9.390 -3.681 -3.153 1.00 0.05 H new ATOM 0 HB3 CYS A 91 8.256 -2.737 -4.098 1.00 0.05 H new ATOM 0 HG CYS A 91 10.188 -1.735 -5.523 1.00 0.06 H new ATOM 872 N LYS A 92 9.934 -2.804 -0.275 1.00 0.11 N ATOM 873 CA LYS A 92 10.959 -2.715 0.754 1.00 0.13 C ATOM 874 C LYS A 92 12.343 -2.271 0.175 1.00 0.13 C ATOM 875 O LYS A 92 12.961 -1.355 0.751 1.00 0.14 O ATOM 876 CB LYS A 92 11.067 -4.054 1.507 1.00 0.17 C ATOM 877 CG LYS A 92 9.770 -4.494 2.179 1.00 0.24 C ATOM 878 CD LYS A 92 9.910 -5.872 2.800 1.00 0.30 C ATOM 879 CE LYS A 92 8.598 -6.362 3.408 1.00 1.36 C ATOM 880 NZ LYS A 92 8.129 -5.510 4.528 1.00 2.19 N ATOM 0 H LYS A 92 9.429 -3.690 -0.290 1.00 0.11 H new ATOM 0 HA LYS A 92 10.659 -1.940 1.459 1.00 0.13 H new ATOM 0 HB2 LYS A 92 11.383 -4.828 0.807 1.00 0.17 H new ATOM 0 HB3 LYS A 92 11.847 -3.971 2.264 1.00 0.17 H new ATOM 0 HG2 LYS A 92 9.494 -3.773 2.948 1.00 0.24 H new ATOM 0 HG3 LYS A 92 8.963 -4.503 1.446 1.00 0.24 H new ATOM 0 HD2 LYS A 92 10.244 -6.579 2.041 1.00 0.30 H new ATOM 0 HD3 LYS A 92 10.679 -5.845 3.572 1.00 0.30 H new ATOM 0 HE2 LYS A 92 7.832 -6.389 2.633 1.00 1.36 H new ATOM 0 HE3 LYS A 92 8.728 -7.384 3.765 1.00 1.36 H new ATOM 0 HZ1 LYS A 92 7.606 -6.093 5.212 1.00 2.19 H new ATOM 0 HZ2 LYS A 92 8.947 -5.074 4.999 1.00 2.19 H new ATOM 0 HZ3 LYS A 92 7.504 -4.765 4.159 1.00 2.19 H new ATOM 894 N PRO A 93 12.827 -2.829 -1.003 1.00 0.13 N ATOM 895 CA PRO A 93 14.092 -2.377 -1.598 1.00 0.14 C ATOM 896 C PRO A 93 14.055 -0.881 -1.966 1.00 0.13 C ATOM 897 O PRO A 93 14.939 -0.120 -1.570 1.00 0.14 O ATOM 898 CB PRO A 93 14.218 -3.222 -2.868 1.00 0.14 C ATOM 899 CG PRO A 93 13.358 -4.408 -2.634 1.00 0.14 C ATOM 900 CD PRO A 93 12.231 -3.942 -1.795 1.00 0.13 C ATOM 0 HA PRO A 93 14.927 -2.493 -0.907 1.00 0.14 H new ATOM 0 HB2 PRO A 93 13.890 -2.665 -3.746 1.00 0.14 H new ATOM 0 HB3 PRO A 93 15.253 -3.515 -3.045 1.00 0.14 H new ATOM 0 HG2 PRO A 93 12.997 -4.819 -3.577 1.00 0.14 H new ATOM 0 HG3 PRO A 93 13.915 -5.200 -2.133 1.00 0.14 H new ATOM 0 HD2 PRO A 93 11.393 -3.599 -2.402 1.00 0.13 H new ATOM 0 HD3 PRO A 93 11.854 -4.737 -1.151 1.00 0.13 H new ATOM 908 N HIS A 94 12.995 -0.446 -2.667 1.00 0.11 N ATOM 909 CA HIS A 94 12.877 0.974 -3.050 1.00 0.11 C ATOM 910 C HIS A 94 12.693 1.848 -1.870 1.00 0.12 C ATOM 911 O HIS A 94 13.157 2.973 -1.863 1.00 0.13 O ATOM 912 CB HIS A 94 11.779 1.275 -4.083 1.00 0.09 C ATOM 913 CG HIS A 94 12.175 1.000 -5.485 1.00 0.10 C ATOM 914 ND1 HIS A 94 11.252 0.679 -6.450 1.00 0.09 N ATOM 915 CD2 HIS A 94 13.402 1.030 -6.025 1.00 0.12 C ATOM 916 CE1 HIS A 94 11.956 0.507 -7.562 1.00 0.10 C ATOM 917 NE2 HIS A 94 13.264 0.716 -7.348 1.00 0.12 N ATOM 0 H HIS A 94 12.224 -1.039 -2.975 1.00 0.11 H new ATOM 0 HA HIS A 94 13.829 1.195 -3.533 1.00 0.11 H new ATOM 0 HB2 HIS A 94 10.897 0.682 -3.843 1.00 0.09 H new ATOM 0 HB3 HIS A 94 11.491 2.323 -3.997 1.00 0.09 H new ATOM 0 HD1 HIS A 94 10.242 0.592 -6.336 1.00 0.09 H new ATOM 0 HD2 HIS A 94 14.324 1.259 -5.512 1.00 0.12 H new ATOM 0 HE1 HIS A 94 11.531 0.234 -8.516 1.00 0.10 H new ATOM 925 N PHE A 95 12.016 1.348 -0.878 1.00 0.13 N ATOM 926 CA PHE A 95 11.784 2.099 0.306 1.00 0.16 C ATOM 927 C PHE A 95 13.117 2.363 0.970 1.00 0.19 C ATOM 928 O PHE A 95 13.384 3.470 1.330 1.00 0.22 O ATOM 929 CB PHE A 95 10.813 1.364 1.228 1.00 0.19 C ATOM 930 CG PHE A 95 10.133 2.227 2.261 1.00 0.22 C ATOM 931 CD1 PHE A 95 9.848 3.556 2.015 1.00 0.29 C ATOM 932 CD2 PHE A 95 9.750 1.698 3.462 1.00 0.27 C ATOM 933 CE1 PHE A 95 9.205 4.324 2.956 1.00 0.35 C ATOM 934 CE2 PHE A 95 9.097 2.467 4.400 1.00 0.33 C ATOM 935 CZ PHE A 95 8.829 3.777 4.149 1.00 0.34 C ATOM 0 H PHE A 95 11.613 0.411 -0.873 1.00 0.13 H new ATOM 0 HA PHE A 95 11.316 3.054 0.066 1.00 0.16 H new ATOM 0 HB2 PHE A 95 10.048 0.885 0.617 1.00 0.19 H new ATOM 0 HB3 PHE A 95 11.355 0.569 1.741 1.00 0.19 H new ATOM 0 HD1 PHE A 95 10.134 3.997 1.072 1.00 0.29 H new ATOM 0 HD2 PHE A 95 9.963 0.662 3.679 1.00 0.27 H new ATOM 0 HE1 PHE A 95 8.996 5.364 2.751 1.00 0.35 H new ATOM 0 HE2 PHE A 95 8.796 2.028 5.340 1.00 0.33 H new ATOM 0 HZ PHE A 95 8.322 4.380 4.888 1.00 0.34 H new ATOM 945 N GLN A 96 13.973 1.346 1.051 1.00 0.20 N ATOM 946 CA GLN A 96 15.321 1.493 1.612 1.00 0.23 C ATOM 947 C GLN A 96 16.219 2.410 0.797 1.00 0.23 C ATOM 948 O GLN A 96 17.025 3.159 1.348 1.00 0.26 O ATOM 949 CB GLN A 96 16.011 0.161 1.791 1.00 0.26 C ATOM 950 CG GLN A 96 15.426 -0.662 2.889 1.00 0.41 C ATOM 951 CD GLN A 96 16.150 -1.971 3.089 1.00 0.70 C ATOM 952 OE1 GLN A 96 16.669 -2.559 2.152 1.00 1.18 O ATOM 953 NE2 GLN A 96 16.212 -2.422 4.305 1.00 1.58 N ATOM 0 H GLN A 96 13.757 0.401 0.733 1.00 0.20 H new ATOM 0 HA GLN A 96 15.164 1.955 2.587 1.00 0.23 H new ATOM 0 HB2 GLN A 96 15.955 -0.398 0.857 1.00 0.26 H new ATOM 0 HB3 GLN A 96 17.068 0.331 1.997 1.00 0.26 H new ATOM 0 HG2 GLN A 96 15.453 -0.092 3.818 1.00 0.41 H new ATOM 0 HG3 GLN A 96 14.378 -0.862 2.668 1.00 0.41 H new ATOM 0 HE21 GLN A 96 15.767 -1.905 5.064 1.00 1.58 H new ATOM 0 HE22 GLN A 96 16.705 -3.293 4.501 1.00 1.58 H new ATOM 962 N GLN A 97 16.127 2.322 -0.499 1.00 0.21 N ATOM 963 CA GLN A 97 16.951 3.117 -1.344 1.00 0.22 C ATOM 964 C GLN A 97 16.498 4.579 -1.379 1.00 0.24 C ATOM 965 O GLN A 97 17.291 5.492 -1.161 1.00 0.28 O ATOM 966 CB GLN A 97 16.920 2.532 -2.747 1.00 0.22 C ATOM 967 CG GLN A 97 17.505 1.137 -2.858 1.00 0.27 C ATOM 968 CD GLN A 97 17.426 0.591 -4.265 1.00 0.35 C ATOM 969 OE1 GLN A 97 16.452 -0.070 -4.650 1.00 1.06 O ATOM 970 NE2 GLN A 97 18.426 0.875 -5.046 1.00 1.29 N ATOM 0 H GLN A 97 15.483 1.702 -0.990 1.00 0.21 H new ATOM 0 HA GLN A 97 17.965 3.104 -0.945 1.00 0.22 H new ATOM 0 HB2 GLN A 97 15.887 2.508 -3.095 1.00 0.22 H new ATOM 0 HB3 GLN A 97 17.467 3.196 -3.416 1.00 0.22 H new ATOM 0 HG2 GLN A 97 18.546 1.156 -2.536 1.00 0.27 H new ATOM 0 HG3 GLN A 97 16.974 0.468 -2.181 1.00 0.27 H new ATOM 0 HE21 GLN A 97 19.210 1.422 -4.692 1.00 1.29 H new ATOM 0 HE22 GLN A 97 18.426 0.551 -6.013 1.00 1.29 H new ATOM 979 N LEU A 98 15.241 4.782 -1.654 1.00 0.21 N ATOM 980 CA LEU A 98 14.683 6.109 -1.814 1.00 0.24 C ATOM 981 C LEU A 98 14.353 6.838 -0.520 1.00 0.26 C ATOM 982 O LEU A 98 14.664 8.007 -0.381 1.00 0.32 O ATOM 983 CB LEU A 98 13.480 6.012 -2.705 1.00 0.20 C ATOM 984 CG LEU A 98 13.806 5.642 -4.143 1.00 0.24 C ATOM 985 CD1 LEU A 98 12.606 5.077 -4.817 1.00 0.21 C ATOM 986 CD2 LEU A 98 14.268 6.864 -4.893 1.00 0.28 C ATOM 0 H LEU A 98 14.563 4.030 -1.776 1.00 0.21 H new ATOM 0 HA LEU A 98 15.461 6.725 -2.265 1.00 0.24 H new ATOM 0 HB2 LEU A 98 12.796 5.269 -2.295 1.00 0.20 H new ATOM 0 HB3 LEU A 98 12.956 6.968 -2.696 1.00 0.20 H new ATOM 0 HG LEU A 98 14.598 4.893 -4.137 1.00 0.24 H new ATOM 0 HD11 LEU A 98 12.855 4.817 -5.846 1.00 0.21 H new ATOM 0 HD12 LEU A 98 12.277 4.183 -4.286 1.00 0.21 H new ATOM 0 HD13 LEU A 98 11.805 5.816 -4.813 1.00 0.21 H new ATOM 0 HD21 LEU A 98 14.500 6.593 -5.923 1.00 0.28 H new ATOM 0 HD22 LEU A 98 13.479 7.616 -4.885 1.00 0.28 H new ATOM 0 HD23 LEU A 98 15.160 7.269 -4.415 1.00 0.28 H new ATOM 998 N PHE A 99 13.738 6.163 0.426 1.00 0.25 N ATOM 999 CA PHE A 99 13.344 6.839 1.655 1.00 0.32 C ATOM 1000 C PHE A 99 14.206 6.391 2.834 1.00 0.35 C ATOM 1001 O PHE A 99 14.350 7.106 3.822 1.00 0.54 O ATOM 1002 CB PHE A 99 11.846 6.615 1.932 1.00 0.35 C ATOM 1003 CG PHE A 99 10.903 7.365 0.997 1.00 0.38 C ATOM 1004 CD1 PHE A 99 11.226 8.635 0.526 1.00 0.62 C ATOM 1005 CD2 PHE A 99 9.694 6.795 0.576 1.00 0.44 C ATOM 1006 CE1 PHE A 99 10.383 9.308 -0.336 1.00 0.64 C ATOM 1007 CE2 PHE A 99 8.857 7.481 -0.284 1.00 0.47 C ATOM 1008 CZ PHE A 99 9.209 8.733 -0.739 1.00 0.42 C ATOM 0 H PHE A 99 13.502 5.172 0.378 1.00 0.25 H new ATOM 0 HA PHE A 99 13.508 7.909 1.527 1.00 0.32 H new ATOM 0 HB2 PHE A 99 11.633 5.548 1.860 1.00 0.35 H new ATOM 0 HB3 PHE A 99 11.632 6.915 2.958 1.00 0.35 H new ATOM 0 HD1 PHE A 99 12.149 9.100 0.839 1.00 0.62 H new ATOM 0 HD2 PHE A 99 9.414 5.812 0.926 1.00 0.44 H new ATOM 0 HE1 PHE A 99 10.651 10.291 -0.693 1.00 0.64 H new ATOM 0 HE2 PHE A 99 7.926 7.035 -0.600 1.00 0.47 H new ATOM 0 HZ PHE A 99 8.555 9.262 -1.416 1.00 0.42 H new