USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 380 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 42 CYS SG : rot -111:sc= -59.9! USER MOD Set 1.2: A 73 CYS SG : rot -159:sc= -49.4! USER MOD Set 2.1: A 29 CYS SG : rot -136:sc= -38.6! USER MOD Set 2.2: A 31 CYS SG : rot 101:sc= -39.9! USER MOD Set 2.3: A 33 ASN : amide:sc= -3.28! K(o=-1.4e+02!,f=-1.4e+02) USER MOD Set 2.4: A 36 TYR OH : rot 40:sc= -0.573 USER MOD Set 2.5: A 39 MET CE :methyl 142:sc= -7.45! (180deg=-4.69) USER MOD Set 2.6: A 53 HIS : no HE2:sc= -13.3! C(o=-1.4e+02!,f=-1.5e+02!) USER MOD Set 2.7: A 56 CYS SG : rot -116:sc= -41.2! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -36:sc= -0.135 USER MOD Single : A 44 ASN : amide:sc= -10.6! C(o=-11!,f=-13!) USER MOD Single : A 54 TYR OH : rot 44:sc= 2.23 USER MOD Single : A 60 LYS NZ :NH3+ 152:sc= -0.151 (180deg=-0.78) USER MOD Single : A 61 GLN : amide:sc= -0.0435 X(o=-0.043,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 163:sc= -0.327 (180deg=-1.14) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.025 USER MOD Single : A 71 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.00604) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -1.67! K(o=-1.7!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.350 8.641 -5.480 1.00 12.50 N ATOM 49 CA VAL A 27 -7.481 7.738 -6.252 1.00 12.50 C ATOM 50 C VAL A 27 -6.155 7.573 -5.497 1.00 12.50 C ATOM 51 O VAL A 27 -5.699 8.522 -4.858 1.00 12.50 O ATOM 52 CB VAL A 27 -7.232 8.312 -7.652 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.096 7.560 -8.350 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.502 8.162 -8.483 1.00 16.66 C ATOM 0 HA VAL A 27 -7.962 6.767 -6.366 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.956 9.362 -7.556 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -5.935 7.983 -9.342 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.182 7.654 -7.763 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.360 6.507 -8.443 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.334 8.568 -9.481 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.764 7.107 -8.560 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.317 8.704 -8.003 1.00 16.66 H new ATOM 64 N TYR A 28 -5.549 6.374 -5.536 1.00 12.50 N ATOM 65 CA TYR A 28 -4.303 6.157 -4.791 1.00 12.50 C ATOM 66 C TYR A 28 -3.314 5.208 -5.490 1.00 12.50 C ATOM 67 O TYR A 28 -2.296 5.653 -6.025 1.00 12.50 O ATOM 68 CB TYR A 28 -4.635 5.584 -3.408 1.00 12.50 C ATOM 69 CG TYR A 28 -5.042 6.682 -2.449 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.391 7.926 -2.468 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.068 6.447 -1.525 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.771 8.927 -1.570 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.444 7.451 -0.628 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.797 8.691 -0.651 1.00 12.50 C ATOM 75 OH TYR A 28 -6.169 9.679 0.235 1.00 12.50 O ATOM 0 H TYR A 28 -5.889 5.566 -6.058 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.815 7.129 -4.722 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.441 4.856 -3.496 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.769 5.054 -3.013 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.597 8.109 -3.177 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.569 5.490 -1.506 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.271 9.884 -1.586 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.235 7.269 0.084 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.897 9.352 0.803 1.00 12.50 H new ATOM 85 N CYS A 29 -3.592 3.901 -5.426 1.00 12.50 N ATOM 86 CA CYS A 29 -2.700 2.877 -6.000 1.00 12.50 C ATOM 87 C CYS A 29 -2.472 3.036 -7.507 1.00 12.50 C ATOM 88 O CYS A 29 -2.019 2.095 -8.164 1.00 12.50 O ATOM 89 CB CYS A 29 -3.276 1.480 -5.714 1.00 12.50 C ATOM 90 SG CYS A 29 -3.995 0.747 -7.240 1.00 12.50 S ATOM 0 H CYS A 29 -4.429 3.523 -4.982 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.729 3.006 -5.523 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.491 0.830 -5.328 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.042 1.548 -4.942 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.142 0.203 -6.961 1.00 12.50 H new ATOM 95 N PHE A 30 -2.779 4.207 -8.058 1.00 12.50 N ATOM 96 CA PHE A 30 -2.598 4.437 -9.487 1.00 12.50 C ATOM 97 C PHE A 30 -3.587 3.587 -10.281 1.00 12.50 C ATOM 98 O PHE A 30 -3.760 3.781 -11.485 1.00 12.50 O ATOM 99 CB PHE A 30 -1.154 4.114 -9.912 1.00 16.66 C ATOM 100 CG PHE A 30 -0.958 4.477 -11.368 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.765 5.815 -11.737 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.973 3.476 -12.348 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.587 6.152 -13.084 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.796 3.814 -13.695 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.604 5.151 -14.064 1.00 50.00 C ATOM 0 H PHE A 30 -3.151 5.004 -7.542 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.787 5.490 -9.696 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.449 4.667 -9.291 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.948 3.054 -9.760 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -0.754 6.587 -10.982 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.121 2.444 -12.065 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.437 7.183 -13.368 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.808 3.042 -14.451 1.00 50.00 H new ATOM 0 HZ PHE A 30 -0.469 5.410 -15.104 1.00 50.00 H new ATOM 115 N CYS A 31 -4.260 2.661 -9.590 1.00 12.50 N ATOM 116 CA CYS A 31 -5.247 1.810 -10.237 1.00 12.50 C ATOM 117 C CYS A 31 -6.487 2.637 -10.574 1.00 12.50 C ATOM 118 O CYS A 31 -7.515 2.101 -10.995 1.00 12.50 O ATOM 119 CB CYS A 31 -5.620 0.619 -9.339 1.00 12.50 C ATOM 120 SG CYS A 31 -4.506 0.526 -7.885 1.00 12.50 S ATOM 0 H CYS A 31 -4.137 2.487 -8.592 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.820 1.410 -11.157 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.653 0.719 -9.006 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.557 -0.307 -9.911 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.111 1.014 -6.843 1.00 12.50 H new ATOM 125 N ARG A 32 -6.356 3.958 -10.404 1.00 12.50 N ATOM 126 CA ARG A 32 -7.430 4.903 -10.712 1.00 12.50 C ATOM 127 C ARG A 32 -8.647 4.721 -9.797 1.00 12.50 C ATOM 128 O ARG A 32 -9.790 4.794 -10.244 1.00 12.50 O ATOM 129 CB ARG A 32 -7.834 4.759 -12.183 1.00 12.50 C ATOM 130 CG ARG A 32 -6.712 5.322 -13.071 1.00 12.50 C ATOM 131 CD ARG A 32 -7.257 5.658 -14.463 1.00 50.00 C ATOM 132 NE ARG A 32 -8.296 6.677 -14.360 1.00 50.00 N ATOM 133 CZ ARG A 32 -9.078 6.984 -15.391 1.00 50.00 C ATOM 134 NH1 ARG A 32 -8.907 6.400 -16.549 1.00 50.00 N ATOM 135 NH2 ARG A 32 -10.014 7.879 -15.245 1.00 50.00 N ATOM 0 H ARG A 32 -5.506 4.398 -10.051 1.00 12.50 H new ATOM 0 HA ARG A 32 -7.051 5.909 -10.533 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -8.013 3.711 -12.423 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.766 5.293 -12.371 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.289 6.216 -12.612 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -5.905 4.594 -13.154 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -6.449 6.014 -15.103 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -7.662 4.760 -14.930 1.00 50.00 H new ATOM 0 HE ARG A 32 -8.426 7.166 -13.475 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -8.170 5.704 -16.665 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -9.510 6.640 -17.335 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -10.143 8.339 -14.344 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -10.617 8.119 -16.032 1.00 50.00 H new ATOM 149 N ASN A 33 -8.388 4.516 -8.507 1.00 12.50 N ATOM 150 CA ASN A 33 -9.468 4.362 -7.517 1.00 12.50 C ATOM 151 C ASN A 33 -8.940 4.635 -6.108 1.00 12.50 C ATOM 152 O ASN A 33 -7.731 4.597 -5.878 1.00 12.50 O ATOM 153 CB ASN A 33 -10.098 2.965 -7.597 1.00 12.50 C ATOM 154 CG ASN A 33 -9.024 1.896 -7.729 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.228 0.895 -8.415 1.00 50.00 O ATOM 156 ND2 ASN A 33 -7.890 2.044 -7.116 1.00 50.00 N ATOM 0 H ASN A 33 -7.447 4.452 -8.118 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.245 5.092 -7.746 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.695 2.779 -6.705 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.775 2.914 -8.450 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.167 1.330 -7.203 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.722 2.874 -6.548 1.00 50.00 H new ATOM 163 N VAL A 34 -9.844 4.953 -5.174 1.00 12.50 N ATOM 164 CA VAL A 34 -9.423 5.276 -3.808 1.00 12.50 C ATOM 165 C VAL A 34 -9.747 4.174 -2.800 1.00 12.50 C ATOM 166 O VAL A 34 -10.029 3.029 -3.157 1.00 12.50 O ATOM 167 CB VAL A 34 -10.057 6.606 -3.363 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.282 6.375 -2.467 1.00 12.50 C ATOM 169 CG2 VAL A 34 -9.014 7.425 -2.598 1.00 12.50 C ATOM 0 H VAL A 34 -10.851 4.993 -5.334 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.337 5.368 -3.828 1.00 12.50 H new ATOM 0 HB VAL A 34 -10.388 7.143 -4.252 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.703 7.336 -2.172 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.031 5.803 -3.015 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.983 5.822 -1.577 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.455 8.369 -2.279 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.682 6.866 -1.723 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -8.161 7.624 -3.246 1.00 12.50 H new ATOM 179 N SER A 35 -9.673 4.560 -1.529 1.00 12.50 N ATOM 180 CA SER A 35 -9.917 3.663 -0.405 1.00 12.50 C ATOM 181 C SER A 35 -11.355 3.136 -0.362 1.00 12.50 C ATOM 182 O SER A 35 -12.179 3.646 0.398 1.00 12.50 O ATOM 183 CB SER A 35 -9.622 4.424 0.900 1.00 12.50 C ATOM 184 OG SER A 35 -8.520 5.299 0.701 1.00 12.50 O ATOM 0 H SER A 35 -9.440 5.513 -1.249 1.00 12.50 H new ATOM 0 HA SER A 35 -9.263 2.799 -0.524 1.00 12.50 H new ATOM 0 HB2 SER A 35 -10.500 4.992 1.208 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.400 3.720 1.702 1.00 12.50 H new ATOM 0 HG SER A 35 -7.872 4.877 0.098 1.00 12.50 H new ATOM 190 N TYR A 36 -11.648 2.093 -1.143 1.00 12.50 N ATOM 191 CA TYR A 36 -12.991 1.516 -1.109 1.00 12.50 C ATOM 192 C TYR A 36 -13.173 0.785 0.215 1.00 12.50 C ATOM 193 O TYR A 36 -14.295 0.537 0.654 1.00 12.50 O ATOM 194 CB TYR A 36 -13.245 0.529 -2.265 1.00 12.50 C ATOM 195 CG TYR A 36 -11.967 0.177 -3.000 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.541 0.965 -4.076 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.228 -0.951 -2.624 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.379 0.619 -4.780 1.00 12.50 C ATOM 199 CE2 TYR A 36 -10.063 -1.291 -3.325 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.639 -0.506 -4.402 1.00 12.50 C ATOM 201 OH TYR A 36 -8.496 -0.850 -5.098 1.00 12.50 O ATOM 0 H TYR A 36 -10.996 1.644 -1.786 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.705 2.333 -1.217 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.700 -0.380 -1.872 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.958 0.965 -2.965 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.107 1.839 -4.363 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.556 -1.559 -1.794 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.055 1.222 -5.615 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.492 -2.160 -3.033 1.00 12.50 H new ATOM 0 HH TYR A 36 -7.995 -0.039 -5.325 1.00 12.50 H new ATOM 211 N GLY A 37 -12.049 0.445 0.840 1.00 16.66 N ATOM 212 CA GLY A 37 -12.071 -0.262 2.112 1.00 16.66 C ATOM 213 C GLY A 37 -10.652 -0.517 2.603 1.00 16.66 C ATOM 214 O GLY A 37 -9.881 0.422 2.804 1.00 16.66 O ATOM 0 H GLY A 37 -11.115 0.648 0.485 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.619 0.323 2.851 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.599 -1.209 2.000 1.00 16.66 H new ATOM 218 N PRO A 38 -10.298 -1.765 2.787 1.00 12.50 N ATOM 219 CA PRO A 38 -8.937 -2.162 3.252 1.00 12.50 C ATOM 220 C PRO A 38 -7.836 -1.470 2.447 1.00 12.50 C ATOM 221 O PRO A 38 -7.675 -1.726 1.251 1.00 12.50 O ATOM 222 CB PRO A 38 -8.909 -3.671 3.020 1.00 50.00 C ATOM 223 CG PRO A 38 -10.328 -4.114 3.067 1.00 50.00 C ATOM 224 CD PRO A 38 -11.166 -2.939 2.571 1.00 50.00 C ATOM 0 HA PRO A 38 -8.755 -1.880 4.289 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.456 -3.910 2.058 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.317 -4.173 3.785 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.481 -4.992 2.439 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.614 -4.393 4.081 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.430 -3.052 1.519 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.100 -2.852 3.126 1.00 50.00 H new ATOM 232 N MET A 39 -7.094 -0.585 3.105 1.00 12.50 N ATOM 233 CA MET A 39 -6.026 0.151 2.441 1.00 12.50 C ATOM 234 C MET A 39 -4.722 0.071 3.230 1.00 12.50 C ATOM 235 O MET A 39 -4.691 -0.433 4.352 1.00 12.50 O ATOM 236 CB MET A 39 -6.446 1.614 2.283 1.00 12.50 C ATOM 237 CG MET A 39 -7.063 1.822 0.900 1.00 12.50 C ATOM 238 SD MET A 39 -6.656 3.482 0.309 1.00 12.50 S ATOM 239 CE MET A 39 -5.190 3.024 -0.645 1.00 12.50 C ATOM 0 H MET A 39 -7.212 -0.361 4.093 1.00 12.50 H new ATOM 0 HA MET A 39 -5.854 -0.297 1.463 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.165 1.883 3.057 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.582 2.267 2.409 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.685 1.073 0.204 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.145 1.696 0.949 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.154 3.613 -1.562 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.295 3.218 -0.053 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.236 1.964 -0.896 1.00 12.50 H new ATOM 249 N VAL A 40 -3.648 0.573 2.625 1.00 12.50 N ATOM 250 CA VAL A 40 -2.338 0.559 3.261 1.00 12.50 C ATOM 251 C VAL A 40 -1.413 1.567 2.584 1.00 12.50 C ATOM 252 O VAL A 40 -1.397 1.683 1.358 1.00 12.50 O ATOM 253 CB VAL A 40 -1.728 -0.848 3.173 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.474 -1.211 1.705 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.404 -0.896 3.952 1.00 12.50 C ATOM 0 H VAL A 40 -3.662 0.994 1.696 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.454 0.834 4.309 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.425 -1.565 3.608 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.041 -2.210 1.647 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.416 -1.191 1.157 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.784 -0.490 1.266 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.022 -1.897 3.884 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.295 -0.175 3.527 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.588 -0.650 4.998 1.00 12.50 H new ATOM 265 N ALA A 41 -0.649 2.290 3.392 1.00 12.50 N ATOM 266 CA ALA A 41 0.282 3.285 2.871 1.00 12.50 C ATOM 267 C ALA A 41 1.639 2.642 2.603 1.00 12.50 C ATOM 268 O ALA A 41 2.091 1.807 3.387 1.00 12.50 O ATOM 269 CB ALA A 41 0.443 4.416 3.892 1.00 50.00 C ATOM 0 H ALA A 41 -0.655 2.207 4.409 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.111 3.687 1.937 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.138 5.160 3.504 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.525 4.883 4.073 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.830 4.010 4.827 1.00 50.00 H new ATOM 275 N CYS A 42 2.291 3.026 1.498 1.00 12.50 N ATOM 276 CA CYS A 42 3.602 2.460 1.170 1.00 12.50 C ATOM 277 C CYS A 42 4.514 2.542 2.392 1.00 12.50 C ATOM 278 O CYS A 42 5.016 3.614 2.738 1.00 12.50 O ATOM 279 CB CYS A 42 4.247 3.199 -0.026 1.00 12.50 C ATOM 280 SG CYS A 42 5.250 1.984 -1.046 1.00 12.50 S ATOM 0 H CYS A 42 1.940 3.712 0.830 1.00 12.50 H new ATOM 0 HA CYS A 42 3.466 1.417 0.885 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.474 3.657 -0.643 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.888 4.004 0.333 1.00 12.50 H new ATOM 0 HG CYS A 42 6.515 2.257 -0.925 1.00 12.50 H new ATOM 285 N ASP A 43 4.714 1.398 3.051 1.00 12.50 N ATOM 286 CA ASP A 43 5.559 1.340 4.237 1.00 12.50 C ATOM 287 C ASP A 43 7.030 1.432 3.832 1.00 12.50 C ATOM 288 O ASP A 43 7.907 0.877 4.494 1.00 12.50 O ATOM 289 CB ASP A 43 5.297 0.032 4.995 1.00 12.50 C ATOM 290 CG ASP A 43 6.114 -0.003 6.284 1.00 12.50 C ATOM 291 OD1 ASP A 43 6.011 0.938 7.055 1.00 12.50 O ATOM 292 OD2 ASP A 43 6.832 -0.969 6.480 1.00 12.50 O ATOM 0 H ASP A 43 4.302 0.505 2.781 1.00 12.50 H new ATOM 0 HA ASP A 43 5.323 2.180 4.890 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.235 -0.057 5.226 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.559 -0.820 4.367 1.00 12.50 H new ATOM 297 N ASN A 44 7.280 2.133 2.727 1.00 12.50 N ATOM 298 CA ASN A 44 8.635 2.294 2.208 1.00 12.50 C ATOM 299 C ASN A 44 8.958 3.778 2.022 1.00 12.50 C ATOM 300 O ASN A 44 8.307 4.463 1.231 1.00 12.50 O ATOM 301 CB ASN A 44 8.740 1.548 0.873 1.00 12.50 C ATOM 302 CG ASN A 44 9.865 2.106 0.003 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.706 2.212 -1.212 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.996 2.460 0.542 1.00 12.50 N ATOM 0 H ASN A 44 6.560 2.599 2.174 1.00 12.50 H new ATOM 0 HA ASN A 44 9.354 1.880 2.915 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.916 0.489 1.061 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.794 1.624 0.338 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.748 2.824 -0.043 1.00 12.50 H new ATOM 0 HD22 ASN A 44 11.130 2.373 1.549 1.00 12.50 H new ATOM 311 N PRO A 45 9.944 4.276 2.736 1.00 12.50 N ATOM 312 CA PRO A 45 10.366 5.707 2.661 1.00 12.50 C ATOM 313 C PRO A 45 10.358 6.249 1.231 1.00 12.50 C ATOM 314 O PRO A 45 10.071 7.427 1.009 1.00 12.50 O ATOM 315 CB PRO A 45 11.779 5.679 3.242 1.00 25.00 C ATOM 316 CG PRO A 45 11.759 4.565 4.235 1.00 25.00 C ATOM 317 CD PRO A 45 10.768 3.525 3.704 1.00 25.00 C ATOM 0 HA PRO A 45 9.687 6.369 3.199 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.523 5.503 2.465 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.031 6.628 3.716 1.00 25.00 H new ATOM 0 HG2 PRO A 45 12.752 4.131 4.350 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.453 4.926 5.217 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.283 2.691 3.227 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.160 3.108 4.506 1.00 25.00 H new ATOM 325 N ALA A 46 10.655 5.380 0.265 1.00 12.50 N ATOM 326 CA ALA A 46 10.655 5.780 -1.138 1.00 12.50 C ATOM 327 C ALA A 46 9.225 5.745 -1.678 1.00 12.50 C ATOM 328 O ALA A 46 8.560 6.776 -1.719 1.00 12.50 O ATOM 329 CB ALA A 46 11.554 4.852 -1.963 1.00 50.00 C ATOM 0 H ALA A 46 10.897 4.403 0.428 1.00 12.50 H new ATOM 0 HA ALA A 46 11.047 6.794 -1.217 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.541 5.166 -3.007 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.574 4.901 -1.582 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.187 3.828 -1.888 1.00 50.00 H new ATOM 335 N CYS A 47 8.762 4.545 -2.064 1.00 12.50 N ATOM 336 CA CYS A 47 7.397 4.340 -2.582 1.00 12.50 C ATOM 337 C CYS A 47 6.876 5.569 -3.344 1.00 12.50 C ATOM 338 O CYS A 47 6.444 6.546 -2.732 1.00 12.50 O ATOM 339 CB CYS A 47 6.443 4.043 -1.418 1.00 12.50 C ATOM 340 SG CYS A 47 6.125 2.233 -1.242 1.00 12.50 S ATOM 0 H CYS A 47 9.320 3.692 -2.027 1.00 12.50 H new ATOM 0 HA CYS A 47 7.436 3.500 -3.275 1.00 12.50 H new ATOM 0 HB2 CYS A 47 6.868 4.430 -0.492 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.499 4.565 -1.578 1.00 12.50 H new ATOM 345 N PRO A 48 6.889 5.532 -4.656 1.00 12.50 N ATOM 346 CA PRO A 48 6.397 6.659 -5.509 1.00 12.50 C ATOM 347 C PRO A 48 5.166 7.365 -4.921 1.00 12.50 C ATOM 348 O PRO A 48 5.051 8.589 -5.006 1.00 12.50 O ATOM 349 CB PRO A 48 6.078 5.964 -6.830 1.00 25.00 C ATOM 350 CG PRO A 48 7.069 4.846 -6.919 1.00 25.00 C ATOM 351 CD PRO A 48 7.376 4.412 -5.481 1.00 25.00 C ATOM 0 HA PRO A 48 7.128 7.462 -5.603 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.055 5.588 -6.843 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.177 6.649 -7.672 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.663 4.015 -7.496 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.977 5.173 -7.426 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.869 3.481 -5.229 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.443 4.243 -5.335 1.00 25.00 H new ATOM 359 N PHE A 49 4.263 6.594 -4.313 1.00 12.50 N ATOM 360 CA PHE A 49 3.063 7.167 -3.694 1.00 12.50 C ATOM 361 C PHE A 49 3.016 6.765 -2.217 1.00 12.50 C ATOM 362 O PHE A 49 4.017 6.294 -1.676 1.00 12.50 O ATOM 363 CB PHE A 49 1.801 6.688 -4.424 1.00 50.00 C ATOM 364 CG PHE A 49 1.865 7.105 -5.878 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.390 8.364 -6.270 1.00 50.00 C ATOM 366 CD2 PHE A 49 2.400 6.233 -6.834 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.451 8.748 -7.615 1.00 50.00 C ATOM 368 CE2 PHE A 49 2.461 6.617 -8.180 1.00 50.00 C ATOM 369 CZ PHE A 49 1.986 7.876 -8.570 1.00 50.00 C ATOM 0 H PHE A 49 4.337 5.580 -4.235 1.00 12.50 H new ATOM 0 HA PHE A 49 3.102 8.254 -3.769 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.715 5.604 -4.350 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.914 7.111 -3.953 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.977 9.038 -5.534 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.766 5.263 -6.533 1.00 50.00 H new ATOM 0 HE1 PHE A 49 1.085 9.718 -7.916 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.874 5.943 -8.916 1.00 50.00 H new ATOM 0 HZ PHE A 49 2.033 8.173 -9.607 1.00 50.00 H new ATOM 379 N GLU A 50 1.870 6.949 -1.555 1.00 12.50 N ATOM 380 CA GLU A 50 1.766 6.587 -0.134 1.00 12.50 C ATOM 381 C GLU A 50 0.379 6.037 0.207 1.00 12.50 C ATOM 382 O GLU A 50 -0.053 6.094 1.359 1.00 12.50 O ATOM 383 CB GLU A 50 2.083 7.805 0.751 1.00 12.50 C ATOM 384 CG GLU A 50 3.418 7.574 1.471 1.00 12.50 C ATOM 385 CD GLU A 50 3.728 8.722 2.439 1.00 12.50 C ATOM 386 OE1 GLU A 50 2.922 9.632 2.544 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.776 8.670 3.064 1.00 12.50 O ATOM 0 H GLU A 50 1.020 7.336 -1.965 1.00 12.50 H new ATOM 0 HA GLU A 50 2.495 5.801 0.061 1.00 12.50 H new ATOM 0 HB2 GLU A 50 2.136 8.708 0.142 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.286 7.958 1.478 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.381 6.632 2.019 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.220 7.486 0.738 1.00 12.50 H new ATOM 394 N TRP A 51 -0.305 5.489 -0.794 1.00 12.50 N ATOM 395 CA TRP A 51 -1.635 4.915 -0.589 1.00 12.50 C ATOM 396 C TRP A 51 -1.937 3.880 -1.677 1.00 12.50 C ATOM 397 O TRP A 51 -1.861 4.178 -2.871 1.00 12.50 O ATOM 398 CB TRP A 51 -2.699 6.017 -0.625 1.00 12.50 C ATOM 399 CG TRP A 51 -2.706 6.793 0.658 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.282 8.072 0.792 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.161 6.376 1.981 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.449 8.465 2.108 1.00 12.50 N ATOM 403 CE2 TRP A 51 -2.985 7.456 2.880 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.704 5.179 2.483 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.337 7.353 4.227 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.056 5.072 3.839 1.00 12.50 C ATOM 407 CH2 TRP A 51 -3.874 6.158 4.709 1.00 12.50 C ATOM 0 H TRP A 51 0.037 5.430 -1.753 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.655 4.429 0.386 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.505 6.689 -1.461 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.681 5.575 -0.793 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.879 8.686 0.000 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.205 9.389 2.464 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.851 4.338 1.822 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.195 8.192 4.892 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.469 4.148 4.214 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.149 6.069 5.750 1.00 12.50 H new ATOM 418 N PHE A 52 -2.260 2.659 -1.252 1.00 12.50 N ATOM 419 CA PHE A 52 -2.555 1.569 -2.182 1.00 12.50 C ATOM 420 C PHE A 52 -3.570 0.630 -1.544 1.00 12.50 C ATOM 421 O PHE A 52 -3.469 0.309 -0.360 1.00 12.50 O ATOM 422 CB PHE A 52 -1.270 0.795 -2.538 1.00 12.50 C ATOM 423 CG PHE A 52 -0.139 1.770 -2.786 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.326 2.569 -1.738 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.432 1.887 -4.060 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.357 3.483 -1.955 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.470 2.804 -4.276 1.00 12.50 C ATOM 428 CZ PHE A 52 1.929 3.602 -3.222 1.00 12.50 C ATOM 0 H PHE A 52 -2.324 2.399 -0.268 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.966 1.986 -3.101 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.006 0.116 -1.727 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.436 0.183 -3.425 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.115 2.478 -0.756 1.00 12.50 H new ATOM 0 HD2 PHE A 52 0.074 1.273 -4.873 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.713 4.099 -1.142 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.915 2.895 -5.256 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.727 4.311 -3.389 1.00 12.50 H new ATOM 438 N HIS A 53 -4.559 0.215 -2.326 1.00 12.50 N ATOM 439 CA HIS A 53 -5.606 -0.667 -1.815 1.00 12.50 C ATOM 440 C HIS A 53 -5.225 -2.120 -1.996 1.00 12.50 C ATOM 441 O HIS A 53 -4.162 -2.433 -2.530 1.00 12.50 O ATOM 442 CB HIS A 53 -6.925 -0.401 -2.541 1.00 12.50 C ATOM 443 CG HIS A 53 -6.894 0.977 -3.131 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.282 1.228 -4.337 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.357 2.186 -2.681 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.383 2.545 -4.579 1.00 12.50 C ATOM 447 NE2 HIS A 53 -7.026 3.180 -3.597 1.00 12.50 N ATOM 0 H HIS A 53 -4.660 0.471 -3.308 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.725 -0.461 -0.751 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.078 -1.142 -3.326 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.761 -0.494 -1.847 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -5.832 0.538 -4.939 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.896 2.343 -1.758 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.992 3.031 -5.461 1.00 12.50 H new ATOM 456 N TYR A 54 -6.107 -3.000 -1.548 1.00 12.50 N ATOM 457 CA TYR A 54 -5.868 -4.429 -1.660 1.00 12.50 C ATOM 458 C TYR A 54 -6.402 -4.949 -2.993 1.00 12.50 C ATOM 459 O TYR A 54 -5.967 -5.995 -3.479 1.00 12.50 O ATOM 460 CB TYR A 54 -6.520 -5.153 -0.475 1.00 12.50 C ATOM 461 CG TYR A 54 -5.972 -4.607 0.840 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.891 -3.707 0.858 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.560 -5.001 2.043 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.411 -3.213 2.073 1.00 12.50 C ATOM 465 CE2 TYR A 54 -6.079 -4.502 3.257 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.007 -3.607 3.273 1.00 50.00 C ATOM 467 OH TYR A 54 -4.533 -3.114 4.472 1.00 50.00 O ATOM 0 H TYR A 54 -6.991 -2.750 -1.105 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.796 -4.624 -1.633 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.602 -5.022 -0.509 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.326 -6.224 -0.542 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.432 -3.398 -0.069 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.389 -5.693 2.036 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.578 -2.526 2.085 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.538 -4.809 4.185 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.364 -2.152 4.387 1.00 50.00 H new ATOM 477 N GLY A 55 -7.308 -4.178 -3.600 1.00 12.50 N ATOM 478 CA GLY A 55 -7.853 -4.533 -4.906 1.00 12.50 C ATOM 479 C GLY A 55 -6.838 -4.147 -5.972 1.00 12.50 C ATOM 480 O GLY A 55 -6.791 -4.727 -7.061 1.00 12.50 O ATOM 0 H GLY A 55 -7.675 -3.311 -3.209 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.063 -5.602 -4.951 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.797 -4.015 -5.076 1.00 12.50 H new ATOM 484 N CYS A 56 -6.010 -3.165 -5.616 1.00 12.50 N ATOM 485 CA CYS A 56 -4.949 -2.674 -6.485 1.00 12.50 C ATOM 486 C CYS A 56 -3.792 -3.666 -6.467 1.00 12.50 C ATOM 487 O CYS A 56 -3.300 -4.093 -7.510 1.00 12.50 O ATOM 488 CB CYS A 56 -4.459 -1.317 -5.957 1.00 12.50 C ATOM 489 SG CYS A 56 -4.450 -0.049 -7.277 1.00 12.50 S ATOM 0 H CYS A 56 -6.059 -2.689 -4.715 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.323 -2.562 -7.503 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.102 -0.989 -5.140 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.454 -1.425 -5.548 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.230 0.342 -7.495 1.00 12.50 H new ATOM 494 N VAL A 57 -3.366 -4.021 -5.253 1.00 12.50 N ATOM 495 CA VAL A 57 -2.263 -4.960 -5.065 1.00 12.50 C ATOM 496 C VAL A 57 -2.777 -6.369 -4.735 1.00 12.50 C ATOM 497 O VAL A 57 -3.727 -6.849 -5.353 1.00 12.50 O ATOM 498 CB VAL A 57 -1.353 -4.458 -3.939 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.785 -3.083 -4.314 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.154 -4.354 -2.633 1.00 12.50 C ATOM 0 H VAL A 57 -3.771 -3.670 -4.385 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.700 -5.020 -5.997 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.531 -5.160 -3.797 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.138 -2.726 -3.513 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.209 -3.166 -5.236 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.604 -2.379 -4.460 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.504 -3.997 -1.835 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -2.980 -3.656 -2.768 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.548 -5.335 -2.368 1.00 12.50 H new ATOM 510 N GLY A 58 -2.132 -7.025 -3.760 1.00 12.50 N ATOM 511 CA GLY A 58 -2.518 -8.380 -3.360 1.00 12.50 C ATOM 512 C GLY A 58 -2.219 -8.641 -1.879 1.00 12.50 C ATOM 513 O GLY A 58 -1.056 -8.768 -1.489 1.00 12.50 O ATOM 0 H GLY A 58 -1.345 -6.639 -3.238 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.582 -8.526 -3.548 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.984 -9.106 -3.973 1.00 12.50 H new ATOM 517 N LEU A 59 -3.284 -8.745 -1.073 1.00 12.50 N ATOM 518 CA LEU A 59 -3.162 -9.020 0.366 1.00 12.50 C ATOM 519 C LEU A 59 -4.515 -8.888 1.071 1.00 12.50 C ATOM 520 O LEU A 59 -5.546 -8.676 0.430 1.00 12.50 O ATOM 521 CB LEU A 59 -2.124 -8.117 1.072 1.00 12.50 C ATOM 522 CG LEU A 59 -2.043 -6.690 0.482 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.339 -6.274 -0.216 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.773 -5.700 1.619 1.00 12.50 C ATOM 0 H LEU A 59 -4.246 -8.642 -1.395 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.808 -10.048 0.440 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.374 -8.050 2.131 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.142 -8.585 1.005 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.242 -6.685 -0.257 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.231 -5.265 -0.613 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.550 -6.964 -1.033 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.161 -6.296 0.500 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.714 -4.689 1.215 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.582 -5.753 2.347 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.831 -5.952 2.105 1.00 12.50 H new ATOM 536 N LYS A 60 -4.495 -9.045 2.394 1.00 12.50 N ATOM 537 CA LYS A 60 -5.712 -8.975 3.200 1.00 12.50 C ATOM 538 C LYS A 60 -5.417 -8.363 4.573 1.00 12.50 C ATOM 539 O LYS A 60 -4.820 -9.014 5.432 1.00 12.50 O ATOM 540 CB LYS A 60 -6.262 -10.395 3.377 1.00 50.00 C ATOM 541 CG LYS A 60 -7.679 -10.355 3.952 1.00 50.00 C ATOM 542 CD LYS A 60 -8.151 -11.786 4.239 1.00 50.00 C ATOM 543 CE LYS A 60 -9.661 -11.794 4.493 1.00 50.00 C ATOM 544 NZ LYS A 60 -10.381 -11.406 3.245 1.00 50.00 N ATOM 0 H LYS A 60 -3.646 -9.222 2.931 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.444 -8.344 2.695 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.268 -10.911 2.417 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -5.610 -10.963 4.041 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.696 -9.764 4.868 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -8.356 -9.871 3.248 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.912 -12.434 3.395 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.625 -12.185 5.106 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -9.980 -12.785 4.816 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -9.908 -11.102 5.298 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -11.325 -11.843 3.239 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -10.478 -10.371 3.208 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -9.843 -11.733 2.418 1.00 50.00 H new ATOM 558 N GLN A 61 -5.845 -7.112 4.770 1.00 12.50 N ATOM 559 CA GLN A 61 -5.631 -6.409 6.045 1.00 12.50 C ATOM 560 C GLN A 61 -4.138 -6.268 6.353 1.00 12.50 C ATOM 561 O GLN A 61 -3.521 -7.207 6.858 1.00 12.50 O ATOM 562 CB GLN A 61 -6.324 -7.160 7.192 1.00 25.00 C ATOM 563 CG GLN A 61 -7.837 -7.227 6.942 1.00 25.00 C ATOM 564 CD GLN A 61 -8.557 -7.662 8.217 1.00 50.00 C ATOM 565 OE1 GLN A 61 -9.569 -7.072 8.593 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.088 -8.663 8.909 1.00 50.00 N ATOM 0 H GLN A 61 -6.341 -6.564 4.067 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.063 -5.412 5.952 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.917 -8.168 7.276 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -6.126 -6.657 8.138 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -8.205 -6.252 6.621 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -8.050 -7.929 6.136 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.249 -9.151 8.596 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.560 -8.958 9.764 1.00 50.00 H new ATOM 575 N ALA A 62 -3.571 -5.087 6.044 1.00 12.50 N ATOM 576 CA ALA A 62 -2.143 -4.805 6.286 1.00 12.50 C ATOM 577 C ALA A 62 -1.549 -5.788 7.298 1.00 12.50 C ATOM 578 O ALA A 62 -1.615 -5.565 8.508 1.00 12.50 O ATOM 579 CB ALA A 62 -1.970 -3.367 6.803 1.00 50.00 C ATOM 0 H ALA A 62 -4.082 -4.310 5.625 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.613 -4.920 5.341 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.913 -3.168 6.979 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.353 -2.665 6.062 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.522 -3.247 7.735 1.00 50.00 H new ATOM 585 N PRO A 63 -1.004 -6.880 6.819 1.00 16.66 N ATOM 586 CA PRO A 63 -0.418 -7.949 7.684 1.00 16.66 C ATOM 587 C PRO A 63 0.851 -7.519 8.422 1.00 16.66 C ATOM 588 O PRO A 63 1.700 -6.814 7.874 1.00 16.66 O ATOM 589 CB PRO A 63 -0.103 -9.101 6.713 1.00 16.66 C ATOM 590 CG PRO A 63 -0.713 -8.734 5.399 1.00 16.66 C ATOM 591 CD PRO A 63 -0.890 -7.220 5.396 1.00 16.66 C ATOM 0 HA PRO A 63 -1.117 -8.219 8.476 1.00 16.66 H new ATOM 0 HB2 PRO A 63 0.974 -9.241 6.614 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -0.514 -10.041 7.081 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.072 -9.049 4.575 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.672 -9.234 5.266 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.041 -6.719 4.931 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.779 -6.922 4.841 1.00 16.66 H new ATOM 599 N LYS A 64 0.962 -7.991 9.668 1.00 25.00 N ATOM 600 CA LYS A 64 2.114 -7.720 10.534 1.00 25.00 C ATOM 601 C LYS A 64 2.731 -6.342 10.289 1.00 25.00 C ATOM 602 O LYS A 64 3.609 -6.181 9.441 1.00 25.00 O ATOM 603 CB LYS A 64 3.175 -8.808 10.327 1.00 25.00 C ATOM 604 CG LYS A 64 4.164 -8.794 11.495 1.00 25.00 C ATOM 605 CD LYS A 64 5.198 -9.909 11.305 1.00 25.00 C ATOM 606 CE LYS A 64 6.171 -9.917 12.490 1.00 25.00 C ATOM 607 NZ LYS A 64 7.559 -9.713 11.993 1.00 25.00 N ATOM 0 H LYS A 64 0.250 -8.576 10.107 1.00 25.00 H new ATOM 0 HA LYS A 64 1.754 -7.728 11.563 1.00 25.00 H new ATOM 0 HB2 LYS A 64 2.698 -9.785 10.254 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.703 -8.640 9.389 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.663 -7.827 11.551 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.633 -8.933 12.437 1.00 25.00 H new ATOM 0 HD2 LYS A 64 4.697 -10.874 11.227 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.744 -9.757 10.374 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.907 -9.130 13.197 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.101 -10.864 13.026 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 8.220 -9.718 12.796 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 7.808 -10.479 11.335 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 7.621 -8.799 11.500 1.00 25.00 H new ATOM 621 N GLY A 65 2.273 -5.357 11.055 1.00 25.00 N ATOM 622 CA GLY A 65 2.793 -4.000 10.934 1.00 25.00 C ATOM 623 C GLY A 65 2.172 -3.281 9.745 1.00 25.00 C ATOM 624 O GLY A 65 1.061 -2.757 9.839 1.00 25.00 O ATOM 0 H GLY A 65 1.547 -5.472 11.762 1.00 25.00 H new ATOM 0 HA2 GLY A 65 2.585 -3.444 11.848 1.00 25.00 H new ATOM 0 HA3 GLY A 65 3.876 -4.031 10.819 1.00 25.00 H new ATOM 628 N LYS A 66 2.896 -3.251 8.627 1.00 12.50 N ATOM 629 CA LYS A 66 2.399 -2.579 7.431 1.00 12.50 C ATOM 630 C LYS A 66 2.790 -3.337 6.165 1.00 12.50 C ATOM 631 O LYS A 66 3.808 -4.029 6.127 1.00 12.50 O ATOM 632 CB LYS A 66 2.969 -1.159 7.356 1.00 12.50 C ATOM 633 CG LYS A 66 2.668 -0.404 8.657 1.00 12.50 C ATOM 634 CD LYS A 66 2.834 1.106 8.437 1.00 12.50 C ATOM 635 CE LYS A 66 1.760 1.620 7.470 1.00 12.50 C ATOM 636 NZ LYS A 66 0.449 1.007 7.814 1.00 12.50 N ATOM 0 H LYS A 66 3.817 -3.679 8.526 1.00 12.50 H new ATOM 0 HA LYS A 66 1.312 -2.545 7.497 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.045 -1.199 7.189 1.00 12.50 H new ATOM 0 HB3 LYS A 66 2.535 -0.628 6.509 1.00 12.50 H new ATOM 0 HG2 LYS A 66 1.653 -0.622 8.987 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.340 -0.741 9.447 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.758 1.631 9.389 1.00 12.50 H new ATOM 0 HD3 LYS A 66 3.826 1.316 8.036 1.00 12.50 H new ATOM 0 HE2 LYS A 66 1.692 2.706 7.529 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.031 1.373 6.444 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 -0.317 1.552 7.368 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 0.423 0.026 7.468 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 0.323 1.014 8.846 1.00 12.50 H new ATOM 650 N TRP A 67 1.972 -3.177 5.127 1.00 99.99 N ATOM 651 CA TRP A 67 2.228 -3.821 3.844 1.00 99.99 C ATOM 652 C TRP A 67 2.976 -2.854 2.933 1.00 99.99 C ATOM 653 O TRP A 67 2.872 -1.637 3.092 1.00 99.99 O ATOM 654 CB TRP A 67 0.895 -4.253 3.212 1.00 99.99 C ATOM 655 CG TRP A 67 0.979 -4.288 1.713 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.859 -3.212 0.901 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.170 -5.438 0.837 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.955 -3.629 -0.414 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.157 -4.989 -0.506 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.355 -6.812 1.071 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.317 -5.867 -1.575 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.516 -7.702 -0.004 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.499 -7.230 -1.324 1.00 99.99 C ATOM 0 H TRP A 67 1.127 -2.607 5.151 1.00 99.99 H new ATOM 0 HA TRP A 67 2.844 -4.708 3.988 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.618 -5.239 3.584 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.107 -3.564 3.517 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.712 -2.193 1.227 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.885 -3.006 -1.218 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.373 -7.186 2.084 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.301 -5.498 -2.590 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.654 -8.756 0.188 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.626 -7.919 -2.146 1.00 99.99 H new ATOM 674 N TYR A 68 3.737 -3.392 1.987 1.00 99.99 N ATOM 675 CA TYR A 68 4.495 -2.550 1.075 1.00 99.99 C ATOM 676 C TYR A 68 3.648 -2.166 -0.122 1.00 99.99 C ATOM 677 O TYR A 68 3.223 -3.020 -0.894 1.00 99.99 O ATOM 678 CB TYR A 68 5.768 -3.264 0.639 1.00 99.99 C ATOM 679 CG TYR A 68 6.794 -3.074 1.728 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.451 -1.843 1.859 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.069 -4.113 2.624 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.387 -1.653 2.880 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.004 -3.923 3.648 1.00 99.99 C ATOM 684 CZ TYR A 68 8.664 -2.692 3.776 1.00 99.99 C ATOM 685 OH TYR A 68 9.584 -2.505 4.787 1.00 99.99 O ATOM 0 H TYR A 68 3.844 -4.395 1.834 1.00 99.99 H new ATOM 0 HA TYR A 68 4.777 -1.633 1.593 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.575 -4.324 0.475 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.131 -2.857 -0.305 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.234 -1.040 1.170 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.560 -5.061 2.525 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.896 -0.705 2.977 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.217 -4.724 4.340 1.00 99.99 H new ATOM 0 HH TYR A 68 9.656 -3.325 5.319 1.00 99.99 H new ATOM 695 N CYS A 69 3.397 -0.866 -0.233 1.00 99.99 N ATOM 696 CA CYS A 69 2.576 -0.292 -1.298 1.00 99.99 C ATOM 697 C CYS A 69 2.548 -1.131 -2.581 1.00 99.99 C ATOM 698 O CYS A 69 1.530 -1.173 -3.271 1.00 99.99 O ATOM 699 CB CYS A 69 3.065 1.122 -1.608 1.00 99.99 C ATOM 700 SG CYS A 69 4.847 1.320 -1.189 1.00 99.99 S ATOM 0 H CYS A 69 3.761 -0.172 0.420 1.00 99.99 H new ATOM 0 HA CYS A 69 1.551 -0.275 -0.928 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.911 1.339 -2.665 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.474 1.845 -1.045 1.00 99.99 H new ATOM 705 N SER A 70 3.652 -1.797 -2.899 1.00 99.99 N ATOM 706 CA SER A 70 3.710 -2.620 -4.104 1.00 99.99 C ATOM 707 C SER A 70 4.933 -3.527 -4.068 1.00 99.99 C ATOM 708 O SER A 70 5.879 -3.273 -3.318 1.00 99.99 O ATOM 709 CB SER A 70 3.769 -1.726 -5.348 1.00 99.99 C ATOM 710 OG SER A 70 3.660 -2.533 -6.513 1.00 99.99 O ATOM 0 H SER A 70 4.510 -1.785 -2.348 1.00 99.99 H new ATOM 0 HA SER A 70 2.812 -3.237 -4.146 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.962 -0.994 -5.322 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.705 -1.168 -5.365 1.00 99.99 H new ATOM 0 HG SER A 70 3.696 -1.964 -7.310 1.00 99.99 H new ATOM 716 N LYS A 71 4.917 -4.581 -4.887 1.00 99.99 N ATOM 717 CA LYS A 71 6.043 -5.507 -4.943 1.00 99.99 C ATOM 718 C LYS A 71 7.340 -4.715 -5.091 1.00 99.99 C ATOM 719 O LYS A 71 8.417 -5.182 -4.719 1.00 99.99 O ATOM 720 CB LYS A 71 5.875 -6.482 -6.113 1.00 99.99 C ATOM 721 CG LYS A 71 4.613 -7.329 -5.891 1.00 99.99 C ATOM 722 CD LYS A 71 4.724 -8.647 -6.668 1.00 99.99 C ATOM 723 CE LYS A 71 5.359 -9.722 -5.780 1.00 99.99 C ATOM 724 NZ LYS A 71 4.331 -10.291 -4.861 1.00 99.99 N ATOM 0 H LYS A 71 4.145 -4.810 -5.513 1.00 99.99 H new ATOM 0 HA LYS A 71 6.079 -6.087 -4.021 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.798 -5.932 -7.051 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.750 -7.127 -6.193 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.484 -7.533 -4.828 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.732 -6.777 -6.218 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.736 -8.970 -6.996 1.00 99.99 H new ATOM 0 HD3 LYS A 71 5.326 -8.501 -7.565 1.00 99.99 H new ATOM 0 HE2 LYS A 71 5.785 -10.512 -6.398 1.00 99.99 H new ATOM 0 HE3 LYS A 71 6.178 -9.293 -5.203 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 4.802 -10.765 -4.064 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.726 -9.526 -4.500 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.747 -10.980 -5.377 1.00 99.99 H new ATOM 738 N ASP A 72 7.208 -3.490 -5.605 1.00 99.99 N ATOM 739 CA ASP A 72 8.349 -2.600 -5.765 1.00 99.99 C ATOM 740 C ASP A 72 8.571 -1.840 -4.462 1.00 99.99 C ATOM 741 O ASP A 72 9.644 -1.910 -3.875 1.00 99.99 O ATOM 742 CB ASP A 72 8.100 -1.606 -6.905 1.00 99.99 C ATOM 743 CG ASP A 72 7.792 -2.350 -8.204 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.498 -3.300 -8.505 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.857 -1.955 -8.883 1.00 99.99 O ATOM 0 H ASP A 72 6.320 -3.096 -5.916 1.00 99.99 H new ATOM 0 HA ASP A 72 9.232 -3.191 -6.009 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.268 -0.950 -6.648 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.976 -0.972 -7.041 1.00 99.99 H new ATOM 750 N CYS A 73 7.528 -1.137 -4.011 1.00 12.50 N ATOM 751 CA CYS A 73 7.575 -0.376 -2.756 1.00 12.50 C ATOM 752 C CYS A 73 8.501 -1.079 -1.747 1.00 12.50 C ATOM 753 O CYS A 73 9.381 -0.452 -1.158 1.00 12.50 O ATOM 754 CB CYS A 73 6.145 -0.281 -2.202 1.00 12.50 C ATOM 755 SG CYS A 73 5.733 1.417 -1.559 1.00 12.50 S ATOM 0 H CYS A 73 6.634 -1.078 -4.499 1.00 12.50 H new ATOM 0 HA CYS A 73 7.971 0.624 -2.933 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.438 -0.549 -2.987 1.00 12.50 H new ATOM 0 HB3 CYS A 73 6.022 -1.008 -1.400 1.00 12.50 H new ATOM 0 HG CYS A 73 4.730 1.338 -0.736 1.00 12.50 H new ATOM 760 N LYS A 74 8.310 -2.394 -1.582 1.00 12.50 N ATOM 761 CA LYS A 74 9.148 -3.186 -0.673 1.00 12.50 C ATOM 762 C LYS A 74 10.584 -3.239 -1.196 1.00 12.50 C ATOM 763 O LYS A 74 11.529 -2.890 -0.488 1.00 12.50 O ATOM 764 CB LYS A 74 8.598 -4.614 -0.560 1.00 16.66 C ATOM 765 CG LYS A 74 9.327 -5.373 0.556 1.00 16.66 C ATOM 766 CD LYS A 74 8.688 -6.754 0.736 1.00 50.00 C ATOM 767 CE LYS A 74 9.381 -7.502 1.881 1.00 50.00 C ATOM 768 NZ LYS A 74 9.339 -8.967 1.612 1.00 50.00 N ATOM 0 H LYS A 74 7.587 -2.929 -2.063 1.00 12.50 H new ATOM 0 HA LYS A 74 9.137 -2.714 0.310 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.528 -4.585 -0.352 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.724 -5.137 -1.508 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.383 -5.479 0.309 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.273 -4.811 1.488 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.625 -6.648 0.950 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.771 -7.327 -0.188 1.00 50.00 H new ATOM 0 HE2 LYS A 74 10.414 -7.168 1.976 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.887 -7.280 2.827 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.809 -9.476 2.388 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 8.349 -9.279 1.542 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.830 -9.170 0.718 1.00 50.00 H new ATOM 782 N GLU A 75 10.729 -3.679 -2.445 1.00 12.50 N ATOM 783 CA GLU A 75 12.039 -3.779 -3.082 1.00 12.50 C ATOM 784 C GLU A 75 12.750 -2.425 -3.072 1.00 12.50 C ATOM 785 O GLU A 75 13.971 -2.360 -2.936 1.00 12.50 O ATOM 786 CB GLU A 75 11.859 -4.259 -4.528 1.00 50.00 C ATOM 787 CG GLU A 75 13.215 -4.640 -5.134 1.00 50.00 C ATOM 788 CD GLU A 75 13.023 -5.269 -6.517 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.905 -5.262 -7.011 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.001 -5.749 -7.065 1.00 50.00 O ATOM 0 H GLU A 75 9.952 -3.973 -3.037 1.00 12.50 H new ATOM 0 HA GLU A 75 12.650 -4.491 -2.527 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.188 -5.117 -4.553 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.394 -3.474 -5.124 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.846 -3.755 -5.214 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.730 -5.341 -4.477 1.00 50.00 H new ATOM 797 N ILE A 76 11.974 -1.352 -3.212 1.00 16.66 N ATOM 798 CA ILE A 76 12.534 -0.003 -3.214 1.00 16.66 C ATOM 799 C ILE A 76 13.039 0.362 -1.819 1.00 16.66 C ATOM 800 O ILE A 76 14.022 1.089 -1.679 1.00 16.66 O ATOM 801 CB ILE A 76 11.473 1.012 -3.663 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.916 0.613 -5.038 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.105 2.403 -3.766 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.580 1.325 -5.280 1.00 50.00 C ATOM 0 H ILE A 76 10.961 -1.390 -3.325 1.00 16.66 H new ATOM 0 HA ILE A 76 13.370 0.024 -3.913 1.00 16.66 H new ATOM 0 HB ILE A 76 10.664 1.026 -2.932 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.627 0.878 -5.820 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.777 -0.467 -5.086 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.351 3.123 -4.085 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.498 2.697 -2.793 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.916 2.381 -4.494 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.187 1.040 -6.256 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.869 1.038 -4.505 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.732 2.404 -5.251 1.00 50.00 H new ATOM 816 N ALA A 77 12.364 -0.153 -0.793 1.00 50.00 N ATOM 817 CA ALA A 77 12.763 0.117 0.587 1.00 50.00 C ATOM 818 C ALA A 77 13.997 -0.704 0.943 1.00 50.00 C ATOM 819 O ALA A 77 14.930 -0.202 1.569 1.00 50.00 O ATOM 820 CB ALA A 77 11.620 -0.230 1.547 1.00 50.00 C ATOM 0 H ALA A 77 11.546 -0.754 -0.889 1.00 50.00 H new ATOM 0 HA ALA A 77 12.997 1.178 0.681 1.00 50.00 H new ATOM 0 HB1 ALA A 77 11.930 -0.024 2.571 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.745 0.374 1.305 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.370 -1.286 1.449 1.00 50.00 H new ATOM 826 N ASN A 78 13.988 -1.969 0.531 1.00 50.00 N ATOM 827 CA ASN A 78 15.108 -2.863 0.801 1.00 50.00 C ATOM 828 C ASN A 78 16.302 -2.498 -0.077 1.00 50.00 C ATOM 829 O ASN A 78 17.453 -2.606 0.348 1.00 50.00 O ATOM 830 CB ASN A 78 14.692 -4.313 0.534 1.00 50.00 C ATOM 831 CG ASN A 78 13.542 -4.717 1.458 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.020 -5.826 1.348 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.112 -3.881 2.367 1.00 50.00 N ATOM 0 H ASN A 78 13.221 -2.396 0.011 1.00 50.00 H new ATOM 0 HA ASN A 78 15.396 -2.757 1.847 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.387 -4.425 -0.507 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.543 -4.977 0.690 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.345 -4.148 2.984 1.00 50.00 H new ATOM 0 HD22 ASN A 78 13.544 -2.962 2.459 1.00 50.00 H new