USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=15 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 74 LYS NZ :NH3+ -158:sc= -0.236 (180deg=-1.1) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.0132 K(o=-0.25,f=-4.2) USER MOD Set 2.1: A 42 CYS SG : rot -98:sc= -60.8! USER MOD Set 2.2: A 44 ASN : amide:sc= -13.1! C(o=-1.2e+02!,f=-1.2e+02!) USER MOD Set 2.3: A 73 CYS SG : rot -155:sc= -48.9! USER MOD Set 3.1: A 29 CYS SG : rot -60:sc= -41! USER MOD Set 3.2: A 31 CYS SG : rot 129:sc= -36.5! USER MOD Set 3.3: A 33 ASN : amide:sc= -5.18! C(o=-1.4e+02!,f=-1.4e+02!) USER MOD Set 3.4: A 36 TYR OH : rot -140:sc= -0.321 USER MOD Set 3.5: A 39 MET CE :methyl -119:sc= -5.52! (180deg=-4.82!) USER MOD Set 3.6: A 53 HIS : no HD1:sc= -9.24! C(o=-1.4e+02!,f=-1.4e+02!) USER MOD Set 3.7: A 56 CYS SG : rot -102:sc= -41.3! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 108:sc= 1.03 USER MOD Single : A 54 TYR OH : rot 53:sc= 2.11 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -159:sc= -0.0225 (180deg=-0.649) USER MOD Single : A 66 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.119) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.0112 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -7.654 8.930 -5.989 1.00 12.50 N ATOM 49 CA VAL A 27 -7.075 7.662 -6.463 1.00 12.50 C ATOM 50 C VAL A 27 -5.715 7.459 -5.803 1.00 12.50 C ATOM 51 O VAL A 27 -5.104 8.426 -5.344 1.00 12.50 O ATOM 52 CB VAL A 27 -6.954 7.680 -7.994 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.142 6.474 -8.491 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.361 7.624 -8.592 1.00 16.66 C ATOM 0 HA VAL A 27 -7.724 6.830 -6.191 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.440 8.591 -8.303 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.069 6.507 -9.578 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.142 6.506 -8.059 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.638 5.552 -8.189 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.295 7.636 -9.680 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.858 6.709 -8.269 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -8.935 8.487 -8.254 1.00 16.66 H new ATOM 64 N TYR A 28 -5.261 6.209 -5.699 1.00 12.50 N ATOM 65 CA TYR A 28 -3.999 5.951 -5.014 1.00 12.50 C ATOM 66 C TYR A 28 -3.066 4.982 -5.753 1.00 12.50 C ATOM 67 O TYR A 28 -2.080 5.405 -6.361 1.00 12.50 O ATOM 68 CB TYR A 28 -4.315 5.388 -3.632 1.00 12.50 C ATOM 69 CG TYR A 28 -4.955 6.455 -2.777 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.254 7.630 -2.485 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.247 6.263 -2.271 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.843 8.614 -1.686 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.836 7.247 -1.473 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.134 8.423 -1.181 1.00 12.50 C ATOM 75 OH TYR A 28 -6.715 9.393 -0.394 1.00 12.50 O ATOM 0 H TYR A 28 -5.733 5.384 -6.069 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.464 6.899 -4.962 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -4.984 4.532 -3.723 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.401 5.029 -3.158 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.258 7.777 -2.877 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.787 5.356 -2.497 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.302 9.521 -1.459 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.832 7.101 -1.082 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.613 9.104 -0.127 1.00 12.50 H new ATOM 85 N CYS A 29 -3.349 3.680 -5.639 1.00 12.50 N ATOM 86 CA CYS A 29 -2.503 2.637 -6.244 1.00 12.50 C ATOM 87 C CYS A 29 -2.409 2.733 -7.768 1.00 12.50 C ATOM 88 O CYS A 29 -2.092 1.745 -8.432 1.00 12.50 O ATOM 89 CB CYS A 29 -3.042 1.254 -5.859 1.00 12.50 C ATOM 90 SG CYS A 29 -4.041 0.555 -7.235 1.00 12.50 S ATOM 0 H CYS A 29 -4.158 3.320 -5.133 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.496 2.790 -5.855 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.214 0.585 -5.625 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.653 1.331 -4.960 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.040 1.347 -7.492 1.00 12.50 H new ATOM 95 N PHE A 30 -2.677 3.909 -8.321 1.00 12.50 N ATOM 96 CA PHE A 30 -2.612 4.094 -9.770 1.00 12.50 C ATOM 97 C PHE A 30 -3.639 3.206 -10.475 1.00 12.50 C ATOM 98 O PHE A 30 -3.808 3.298 -11.690 1.00 12.50 O ATOM 99 CB PHE A 30 -1.207 3.761 -10.304 1.00 16.66 C ATOM 100 CG PHE A 30 -0.191 4.739 -9.753 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.032 5.961 -10.403 1.00 16.66 C ATOM 102 CD2 PHE A 30 0.534 4.425 -8.594 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.977 6.864 -9.898 1.00 50.00 C ATOM 104 CE2 PHE A 30 1.478 5.327 -8.090 1.00 50.00 C ATOM 105 CZ PHE A 30 1.698 6.547 -8.741 1.00 50.00 C ATOM 0 H PHE A 30 -2.939 4.743 -7.796 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.835 5.141 -9.978 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.934 2.744 -10.021 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.206 3.800 -11.393 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -0.526 6.207 -11.295 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.363 3.485 -8.090 1.00 16.66 H new ATOM 0 HE1 PHE A 30 1.149 7.804 -10.401 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.037 5.082 -7.199 1.00 50.00 H new ATOM 0 HZ PHE A 30 2.425 7.244 -8.350 1.00 50.00 H new ATOM 115 N CYS A 31 -4.329 2.353 -9.707 1.00 12.50 N ATOM 116 CA CYS A 31 -5.342 1.466 -10.275 1.00 12.50 C ATOM 117 C CYS A 31 -6.528 2.287 -10.768 1.00 12.50 C ATOM 118 O CYS A 31 -7.550 1.744 -11.190 1.00 12.50 O ATOM 119 CB CYS A 31 -5.817 0.443 -9.235 1.00 12.50 C ATOM 120 SG CYS A 31 -4.646 0.365 -7.825 1.00 12.50 S ATOM 0 H CYS A 31 -4.203 2.261 -8.699 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.898 0.927 -11.112 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.809 0.715 -8.876 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.904 -0.540 -9.697 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.301 0.493 -6.709 1.00 12.50 H new ATOM 125 N ARG A 32 -6.360 3.604 -10.709 1.00 12.50 N ATOM 126 CA ARG A 32 -7.385 4.539 -11.151 1.00 12.50 C ATOM 127 C ARG A 32 -8.655 4.413 -10.319 1.00 12.50 C ATOM 128 O ARG A 32 -9.758 4.651 -10.808 1.00 12.50 O ATOM 129 CB ARG A 32 -7.693 4.323 -12.631 1.00 12.50 C ATOM 130 CG ARG A 32 -6.498 4.799 -13.457 1.00 12.50 C ATOM 131 CD ARG A 32 -6.830 4.714 -14.943 1.00 50.00 C ATOM 132 NE ARG A 32 -5.637 4.995 -15.725 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.195 6.237 -15.887 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.830 7.239 -15.336 1.00 50.00 N ATOM 135 NH2 ARG A 32 -4.120 6.452 -16.591 1.00 50.00 N ATOM 0 H ARG A 32 -5.514 4.050 -10.355 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.999 5.549 -11.012 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.890 3.269 -12.826 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.591 4.873 -12.914 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.245 5.825 -13.190 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -5.624 4.187 -13.235 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -7.211 3.722 -15.185 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -7.617 5.426 -15.192 1.00 50.00 H new ATOM 0 HE ARG A 32 -5.130 4.223 -16.158 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.668 7.068 -14.780 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -5.488 8.191 -15.463 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -3.622 5.669 -17.014 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -3.776 7.404 -16.719 1.00 50.00 H new ATOM 149 N ASN A 33 -8.491 4.068 -9.051 1.00 12.50 N ATOM 150 CA ASN A 33 -9.632 3.953 -8.156 1.00 12.50 C ATOM 151 C ASN A 33 -9.284 4.508 -6.780 1.00 12.50 C ATOM 152 O ASN A 33 -8.114 4.587 -6.405 1.00 12.50 O ATOM 153 CB ASN A 33 -10.126 2.506 -8.061 1.00 12.50 C ATOM 154 CG ASN A 33 -8.991 1.553 -7.712 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.926 0.447 -8.254 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.099 1.903 -6.833 1.00 50.00 N ATOM 0 H ASN A 33 -7.588 3.865 -8.622 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.448 4.546 -8.569 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.908 2.436 -7.305 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.573 2.210 -9.010 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.343 1.262 -6.590 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.155 2.818 -6.386 1.00 50.00 H new ATOM 163 N VAL A 34 -10.312 4.939 -6.062 1.00 12.50 N ATOM 164 CA VAL A 34 -10.130 5.549 -4.748 1.00 12.50 C ATOM 165 C VAL A 34 -10.187 4.531 -3.615 1.00 12.50 C ATOM 166 O VAL A 34 -10.498 3.364 -3.820 1.00 12.50 O ATOM 167 CB VAL A 34 -11.207 6.632 -4.553 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.034 6.376 -3.288 1.00 12.50 C ATOM 169 CG2 VAL A 34 -10.528 7.987 -4.427 1.00 12.50 C ATOM 0 H VAL A 34 -11.284 4.878 -6.366 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.134 5.991 -4.713 1.00 12.50 H new ATOM 0 HB VAL A 34 -11.875 6.609 -5.414 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.785 7.158 -3.180 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.528 5.407 -3.366 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.378 6.380 -2.417 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -11.283 8.761 -4.289 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -9.855 7.979 -3.569 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -9.958 8.194 -5.333 1.00 12.50 H new ATOM 179 N SER A 35 -9.883 5.015 -2.414 1.00 12.50 N ATOM 180 CA SER A 35 -9.898 4.185 -1.214 1.00 12.50 C ATOM 181 C SER A 35 -11.285 3.610 -0.960 1.00 12.50 C ATOM 182 O SER A 35 -12.138 4.279 -0.378 1.00 12.50 O ATOM 183 CB SER A 35 -9.471 5.013 0.004 1.00 12.50 C ATOM 184 OG SER A 35 -9.610 4.222 1.180 1.00 12.50 O ATOM 0 H SER A 35 -9.621 5.986 -2.246 1.00 12.50 H new ATOM 0 HA SER A 35 -9.199 3.363 -1.370 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.437 5.341 -0.108 1.00 12.50 H new ATOM 0 HB3 SER A 35 -10.084 5.911 0.081 1.00 12.50 H new ATOM 0 HG SER A 35 -8.723 3.976 1.516 1.00 12.50 H new ATOM 190 N TYR A 36 -11.500 2.364 -1.374 1.00 12.50 N ATOM 191 CA TYR A 36 -12.793 1.722 -1.147 1.00 12.50 C ATOM 192 C TYR A 36 -12.978 1.478 0.346 1.00 12.50 C ATOM 193 O TYR A 36 -13.981 1.877 0.936 1.00 12.50 O ATOM 194 CB TYR A 36 -12.911 0.381 -1.894 1.00 12.50 C ATOM 195 CG TYR A 36 -11.738 0.150 -2.823 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.515 0.999 -3.912 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.883 -0.934 -2.600 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.434 0.767 -4.775 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.802 -1.166 -3.459 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.579 -0.316 -4.549 1.00 12.50 C ATOM 201 OH TYR A 36 -8.514 -0.546 -5.399 1.00 12.50 O ATOM 0 H TYR A 36 -10.812 1.788 -1.859 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.566 2.388 -1.529 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.969 -0.433 -1.172 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.838 0.365 -2.468 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.176 1.834 -4.089 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.057 -1.594 -1.763 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.262 1.425 -5.614 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.140 -2.001 -3.281 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.422 -1.509 -5.555 1.00 12.50 H new ATOM 211 N GLY A 37 -11.990 0.821 0.951 1.00 16.66 N ATOM 212 CA GLY A 37 -12.031 0.524 2.381 1.00 16.66 C ATOM 213 C GLY A 37 -10.669 0.028 2.863 1.00 16.66 C ATOM 214 O GLY A 37 -9.869 0.803 3.389 1.00 16.66 O ATOM 0 H GLY A 37 -11.153 0.485 0.474 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.317 1.418 2.936 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.791 -0.231 2.580 1.00 16.66 H new ATOM 218 N PRO A 38 -10.400 -1.243 2.675 1.00 12.50 N ATOM 219 CA PRO A 38 -9.105 -1.876 3.077 1.00 12.50 C ATOM 220 C PRO A 38 -7.923 -1.283 2.310 1.00 12.50 C ATOM 221 O PRO A 38 -7.683 -1.632 1.152 1.00 12.50 O ATOM 222 CB PRO A 38 -9.290 -3.362 2.737 1.00 50.00 C ATOM 223 CG PRO A 38 -10.436 -3.429 1.782 1.00 50.00 C ATOM 224 CD PRO A 38 -11.314 -2.214 2.058 1.00 50.00 C ATOM 0 HA PRO A 38 -8.879 -1.709 4.130 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.386 -3.775 2.290 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.496 -3.944 3.635 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.081 -3.423 0.752 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.000 -4.352 1.919 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.752 -1.822 1.140 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.140 -2.462 2.724 1.00 50.00 H new ATOM 232 N MET A 39 -7.203 -0.375 2.961 1.00 12.50 N ATOM 233 CA MET A 39 -6.062 0.283 2.338 1.00 12.50 C ATOM 234 C MET A 39 -4.809 0.156 3.199 1.00 12.50 C ATOM 235 O MET A 39 -4.838 -0.425 4.285 1.00 12.50 O ATOM 236 CB MET A 39 -6.380 1.764 2.129 1.00 12.50 C ATOM 237 CG MET A 39 -7.278 1.930 0.903 1.00 12.50 C ATOM 238 SD MET A 39 -7.052 3.590 0.224 1.00 12.50 S ATOM 239 CE MET A 39 -5.615 3.227 -0.809 1.00 12.50 C ATOM 0 H MET A 39 -7.390 -0.079 3.919 1.00 12.50 H new ATOM 0 HA MET A 39 -5.872 -0.202 1.381 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.875 2.168 3.012 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.457 2.329 1.995 1.00 12.50 H new ATOM 0 HG2 MET A 39 -7.031 1.180 0.152 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.321 1.775 1.177 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.770 3.834 -0.484 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.359 2.171 -0.719 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.847 3.456 -1.849 1.00 12.50 H new ATOM 249 N VAL A 40 -3.714 0.716 2.696 1.00 12.50 N ATOM 250 CA VAL A 40 -2.436 0.689 3.397 1.00 12.50 C ATOM 251 C VAL A 40 -1.487 1.696 2.760 1.00 12.50 C ATOM 252 O VAL A 40 -1.515 1.903 1.547 1.00 12.50 O ATOM 253 CB VAL A 40 -1.811 -0.711 3.326 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.567 -1.089 1.861 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.476 -0.721 4.087 1.00 12.50 C ATOM 0 H VAL A 40 -3.687 1.198 1.797 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.606 0.946 4.443 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.491 -1.432 3.780 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.123 -2.083 1.811 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.514 -1.087 1.322 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.890 -0.366 1.407 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.035 -1.716 4.035 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.205 0.002 3.637 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.650 -0.455 5.130 1.00 12.50 H new ATOM 265 N ALA A 41 -0.648 2.318 3.577 1.00 12.50 N ATOM 266 CA ALA A 41 0.304 3.299 3.071 1.00 12.50 C ATOM 267 C ALA A 41 1.650 2.640 2.779 1.00 12.50 C ATOM 268 O ALA A 41 2.153 1.869 3.594 1.00 12.50 O ATOM 269 CB ALA A 41 0.497 4.415 4.102 1.00 50.00 C ATOM 0 H ALA A 41 -0.606 2.163 4.584 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.091 3.718 2.146 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.210 5.145 3.719 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.458 4.905 4.291 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.877 3.990 5.031 1.00 50.00 H new ATOM 275 N CYS A 42 2.233 2.955 1.615 1.00 12.50 N ATOM 276 CA CYS A 42 3.532 2.390 1.240 1.00 12.50 C ATOM 277 C CYS A 42 4.509 2.533 2.409 1.00 12.50 C ATOM 278 O CYS A 42 5.061 3.612 2.638 1.00 12.50 O ATOM 279 CB CYS A 42 4.092 3.117 -0.003 1.00 12.50 C ATOM 280 SG CYS A 42 5.139 1.946 -1.030 1.00 12.50 S ATOM 0 H CYS A 42 1.831 3.590 0.926 1.00 12.50 H new ATOM 0 HA CYS A 42 3.405 1.334 1.001 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.271 3.505 -0.606 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.691 3.973 0.308 1.00 12.50 H new ATOM 0 HG CYS A 42 6.395 2.122 -0.743 1.00 12.50 H new ATOM 285 N ASP A 43 4.704 1.443 3.158 1.00 12.50 N ATOM 286 CA ASP A 43 5.605 1.462 4.309 1.00 12.50 C ATOM 287 C ASP A 43 7.055 1.520 3.840 1.00 12.50 C ATOM 288 O ASP A 43 7.936 0.875 4.410 1.00 12.50 O ATOM 289 CB ASP A 43 5.379 0.211 5.166 1.00 12.50 C ATOM 290 CG ASP A 43 6.287 0.240 6.394 1.00 12.50 C ATOM 291 OD1 ASP A 43 6.413 1.298 6.991 1.00 12.50 O ATOM 292 OD2 ASP A 43 6.847 -0.795 6.715 1.00 12.50 O ATOM 0 H ASP A 43 4.253 0.544 2.988 1.00 12.50 H new ATOM 0 HA ASP A 43 5.396 2.348 4.909 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.336 0.159 5.478 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.581 -0.683 4.577 1.00 12.50 H new ATOM 297 N ASN A 44 7.289 2.291 2.786 1.00 12.50 N ATOM 298 CA ASN A 44 8.624 2.424 2.223 1.00 12.50 C ATOM 299 C ASN A 44 8.957 3.897 1.977 1.00 12.50 C ATOM 300 O ASN A 44 8.328 4.551 1.148 1.00 12.50 O ATOM 301 CB ASN A 44 8.676 1.623 0.917 1.00 12.50 C ATOM 302 CG ASN A 44 9.735 2.167 -0.039 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.519 2.185 -1.249 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.871 2.604 0.425 1.00 12.50 N ATOM 0 H ASN A 44 6.571 2.833 2.305 1.00 12.50 H new ATOM 0 HA ASN A 44 9.366 2.035 2.920 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.890 0.578 1.140 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.700 1.653 0.433 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.580 2.961 -0.215 1.00 12.50 H new ATOM 0 HD22 ASN A 44 11.051 2.590 1.429 1.00 12.50 H new ATOM 311 N PRO A 45 9.926 4.422 2.690 1.00 12.50 N ATOM 312 CA PRO A 45 10.354 5.848 2.560 1.00 12.50 C ATOM 313 C PRO A 45 10.398 6.329 1.108 1.00 12.50 C ATOM 314 O PRO A 45 10.185 7.510 0.831 1.00 12.50 O ATOM 315 CB PRO A 45 11.752 5.845 3.177 1.00 25.00 C ATOM 316 CG PRO A 45 11.722 4.762 4.204 1.00 25.00 C ATOM 317 CD PRO A 45 10.726 3.710 3.705 1.00 25.00 C ATOM 0 HA PRO A 45 9.656 6.529 3.046 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.515 5.652 2.423 1.00 25.00 H new ATOM 0 HB3 PRO A 45 11.986 6.809 3.628 1.00 25.00 H new ATOM 0 HG2 PRO A 45 12.712 4.326 4.336 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.416 5.156 5.173 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.238 2.849 3.276 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.100 3.338 4.516 1.00 25.00 H new ATOM 325 N ALA A 46 10.682 5.406 0.190 1.00 12.50 N ATOM 326 CA ALA A 46 10.758 5.737 -1.233 1.00 12.50 C ATOM 327 C ALA A 46 9.366 5.735 -1.869 1.00 12.50 C ATOM 328 O ALA A 46 8.944 6.745 -2.428 1.00 12.50 O ATOM 329 CB ALA A 46 11.653 4.733 -1.961 1.00 50.00 C ATOM 0 H ALA A 46 10.863 4.425 0.405 1.00 12.50 H new ATOM 0 HA ALA A 46 11.183 6.736 -1.325 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.702 4.990 -3.019 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.655 4.763 -1.534 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.241 3.730 -1.850 1.00 50.00 H new ATOM 335 N CYS A 47 8.673 4.588 -1.769 1.00 12.50 N ATOM 336 CA CYS A 47 7.317 4.412 -2.323 1.00 12.50 C ATOM 337 C CYS A 47 6.781 5.702 -2.963 1.00 12.50 C ATOM 338 O CYS A 47 6.457 6.659 -2.256 1.00 12.50 O ATOM 339 CB CYS A 47 6.354 4.004 -1.201 1.00 12.50 C ATOM 340 SG CYS A 47 6.035 2.185 -1.186 1.00 12.50 S ATOM 0 H CYS A 47 9.036 3.757 -1.302 1.00 12.50 H new ATOM 0 HA CYS A 47 7.381 3.641 -3.091 1.00 12.50 H new ATOM 0 HB2 CYS A 47 6.769 4.307 -0.240 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.410 4.536 -1.322 1.00 12.50 H new ATOM 345 N PRO A 48 6.678 5.745 -4.271 1.00 12.50 N ATOM 346 CA PRO A 48 6.159 6.940 -5.009 1.00 12.50 C ATOM 347 C PRO A 48 4.932 7.570 -4.347 1.00 12.50 C ATOM 348 O PRO A 48 4.707 8.773 -4.464 1.00 12.50 O ATOM 349 CB PRO A 48 5.808 6.377 -6.386 1.00 25.00 C ATOM 350 CG PRO A 48 6.737 5.226 -6.585 1.00 25.00 C ATOM 351 CD PRO A 48 7.038 4.655 -5.195 1.00 25.00 C ATOM 0 HA PRO A 48 6.891 7.747 -5.035 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.767 6.055 -6.426 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.940 7.129 -7.164 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.283 4.469 -7.224 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.654 5.550 -7.077 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.453 3.757 -4.998 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.088 4.380 -5.096 1.00 25.00 H new ATOM 359 N PHE A 49 4.147 6.749 -3.652 1.00 12.50 N ATOM 360 CA PHE A 49 2.949 7.234 -2.970 1.00 12.50 C ATOM 361 C PHE A 49 2.942 6.726 -1.527 1.00 12.50 C ATOM 362 O PHE A 49 3.931 6.166 -1.061 1.00 12.50 O ATOM 363 CB PHE A 49 1.693 6.752 -3.715 1.00 50.00 C ATOM 364 CG PHE A 49 0.988 7.930 -4.353 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.430 8.932 -3.550 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.891 8.018 -5.748 1.00 50.00 C ATOM 367 CE1 PHE A 49 -0.223 10.020 -4.141 1.00 50.00 C ATOM 368 CE2 PHE A 49 0.236 9.106 -6.338 1.00 50.00 C ATOM 369 CZ PHE A 49 -0.320 10.108 -5.534 1.00 50.00 C ATOM 0 H PHE A 49 4.318 5.749 -3.547 1.00 12.50 H new ATOM 0 HA PHE A 49 2.951 8.324 -2.961 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.969 6.025 -4.479 1.00 50.00 H new ATOM 0 HB3 PHE A 49 1.020 6.246 -3.022 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.503 8.865 -2.475 1.00 50.00 H new ATOM 0 HD2 PHE A 49 1.322 7.246 -6.369 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.653 10.793 -3.521 1.00 50.00 H new ATOM 0 HE2 PHE A 49 0.160 9.172 -7.413 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.823 10.948 -5.989 1.00 50.00 H new ATOM 379 N GLU A 50 1.826 6.916 -0.825 1.00 12.50 N ATOM 380 CA GLU A 50 1.719 6.455 0.562 1.00 12.50 C ATOM 381 C GLU A 50 0.289 6.003 0.851 1.00 12.50 C ATOM 382 O GLU A 50 -0.201 6.112 1.975 1.00 12.50 O ATOM 383 CB GLU A 50 2.146 7.561 1.542 1.00 12.50 C ATOM 384 CG GLU A 50 3.522 7.214 2.133 1.00 12.50 C ATOM 385 CD GLU A 50 3.967 8.267 3.154 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.313 9.293 3.254 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.962 8.030 3.822 1.00 12.50 O ATOM 0 H GLU A 50 0.992 7.379 -1.186 1.00 12.50 H new ATOM 0 HA GLU A 50 2.391 5.608 0.700 1.00 12.50 H new ATOM 0 HB2 GLU A 50 2.190 8.521 1.028 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.410 7.660 2.339 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.479 6.235 2.611 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.258 7.146 1.332 1.00 12.50 H new ATOM 394 N TRP A 51 -0.361 5.481 -0.183 1.00 12.50 N ATOM 395 CA TRP A 51 -1.731 4.988 -0.073 1.00 12.50 C ATOM 396 C TRP A 51 -1.990 3.991 -1.197 1.00 12.50 C ATOM 397 O TRP A 51 -1.766 4.297 -2.368 1.00 12.50 O ATOM 398 CB TRP A 51 -2.724 6.151 -0.168 1.00 12.50 C ATOM 399 CG TRP A 51 -2.813 6.864 1.151 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.443 8.150 1.359 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.296 6.366 2.436 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.666 8.472 2.685 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.190 7.409 3.391 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.810 5.128 2.868 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.579 7.230 4.719 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.203 4.947 4.205 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.084 5.995 5.129 1.00 12.50 C ATOM 0 H TRP A 51 0.042 5.387 -1.115 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.864 4.499 0.892 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.408 6.847 -0.945 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.707 5.777 -0.455 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -2.039 8.816 0.611 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.467 9.386 3.092 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.903 4.312 2.167 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.490 8.042 5.425 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.599 3.994 4.523 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.383 5.847 6.156 1.00 12.50 H new ATOM 418 N PHE A 52 -2.424 2.788 -0.838 1.00 12.50 N ATOM 419 CA PHE A 52 -2.677 1.742 -1.827 1.00 12.50 C ATOM 420 C PHE A 52 -3.779 0.812 -1.330 1.00 12.50 C ATOM 421 O PHE A 52 -3.803 0.446 -0.154 1.00 12.50 O ATOM 422 CB PHE A 52 -1.388 0.945 -2.086 1.00 12.50 C ATOM 423 CG PHE A 52 -0.293 1.891 -2.526 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.298 2.754 -1.597 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.118 1.917 -3.864 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.297 3.643 -2.003 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.121 2.807 -4.270 1.00 12.50 C ATOM 428 CZ PHE A 52 1.709 3.670 -3.338 1.00 12.50 C ATOM 0 H PHE A 52 -2.608 2.512 0.126 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.000 2.203 -2.760 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.086 0.417 -1.182 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.562 0.190 -2.853 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.018 2.733 -0.565 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.338 1.252 -4.582 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.751 4.310 -1.285 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.440 2.827 -5.302 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.481 4.357 -3.651 1.00 12.50 H new ATOM 438 N HIS A 53 -4.692 0.437 -2.224 1.00 12.50 N ATOM 439 CA HIS A 53 -5.794 -0.446 -1.845 1.00 12.50 C ATOM 440 C HIS A 53 -5.379 -1.898 -1.938 1.00 12.50 C ATOM 441 O HIS A 53 -4.369 -2.237 -2.555 1.00 12.50 O ATOM 442 CB HIS A 53 -7.022 -0.256 -2.743 1.00 12.50 C ATOM 443 CG HIS A 53 -7.014 1.099 -3.387 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.046 1.473 -4.298 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.859 2.169 -3.275 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.327 2.726 -4.696 1.00 12.50 C ATOM 447 NE2 HIS A 53 -7.423 3.199 -4.103 1.00 12.50 N ATOM 0 H HIS A 53 -4.692 0.726 -3.202 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.051 -0.184 -0.819 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.037 -1.028 -3.512 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.930 -0.377 -2.153 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.732 2.208 -2.640 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.737 3.282 -5.409 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.850 4.117 -4.229 1.00 12.50 H new ATOM 456 N TYR A 54 -6.188 -2.753 -1.333 1.00 12.50 N ATOM 457 CA TYR A 54 -5.931 -4.179 -1.354 1.00 12.50 C ATOM 458 C TYR A 54 -6.430 -4.757 -2.676 1.00 12.50 C ATOM 459 O TYR A 54 -5.860 -5.714 -3.202 1.00 12.50 O ATOM 460 CB TYR A 54 -6.623 -4.845 -0.164 1.00 12.50 C ATOM 461 CG TYR A 54 -5.995 -4.371 1.139 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.999 -3.381 1.141 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.421 -4.929 2.348 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.437 -2.956 2.348 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.859 -4.502 3.553 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.866 -3.516 3.554 1.00 50.00 C ATOM 467 OH TYR A 54 -4.312 -3.095 4.743 1.00 50.00 O ATOM 0 H TYR A 54 -7.028 -2.481 -0.822 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.861 -4.369 -1.272 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.687 -4.607 -0.172 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.539 -5.929 -0.244 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.667 -2.948 0.209 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.186 -5.691 2.350 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.671 -2.195 2.348 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.191 -4.933 4.486 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.370 -2.119 4.803 1.00 50.00 H new ATOM 477 N GLY A 55 -7.475 -4.131 -3.229 1.00 12.50 N ATOM 478 CA GLY A 55 -8.016 -4.555 -4.516 1.00 12.50 C ATOM 479 C GLY A 55 -7.008 -4.208 -5.602 1.00 12.50 C ATOM 480 O GLY A 55 -6.877 -4.908 -6.607 1.00 12.50 O ATOM 0 H GLY A 55 -7.956 -3.337 -2.807 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.212 -5.627 -4.510 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.967 -4.058 -4.709 1.00 12.50 H new ATOM 484 N CYS A 56 -6.280 -3.121 -5.352 1.00 12.50 N ATOM 485 CA CYS A 56 -5.241 -2.653 -6.260 1.00 12.50 C ATOM 486 C CYS A 56 -4.089 -3.647 -6.247 1.00 12.50 C ATOM 487 O CYS A 56 -3.634 -4.116 -7.292 1.00 12.50 O ATOM 488 CB CYS A 56 -4.733 -1.290 -5.773 1.00 12.50 C ATOM 489 SG CYS A 56 -4.621 -0.101 -7.161 1.00 12.50 S ATOM 0 H CYS A 56 -6.395 -2.545 -4.518 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.640 -2.562 -7.270 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.404 -0.900 -5.008 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.754 -1.407 -5.309 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.381 0.014 -7.535 1.00 12.50 H new ATOM 494 N VAL A 57 -3.623 -3.955 -5.040 1.00 12.50 N ATOM 495 CA VAL A 57 -2.517 -4.883 -4.860 1.00 12.50 C ATOM 496 C VAL A 57 -3.028 -6.282 -4.516 1.00 12.50 C ATOM 497 O VAL A 57 -4.010 -6.753 -5.089 1.00 12.50 O ATOM 498 CB VAL A 57 -1.609 -4.381 -3.736 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.136 -2.958 -4.048 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.383 -4.392 -2.413 1.00 12.50 C ATOM 0 H VAL A 57 -3.997 -3.573 -4.171 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.958 -4.940 -5.794 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.740 -5.034 -3.653 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.490 -2.605 -3.244 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.582 -2.956 -4.987 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.999 -2.298 -4.135 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.737 -4.035 -1.611 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.254 -3.741 -2.495 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.709 -5.408 -2.191 1.00 12.50 H new ATOM 510 N GLY A 58 -2.347 -6.937 -3.573 1.00 12.50 N ATOM 511 CA GLY A 58 -2.726 -8.278 -3.151 1.00 12.50 C ATOM 512 C GLY A 58 -2.379 -8.529 -1.683 1.00 12.50 C ATOM 513 O GLY A 58 -1.208 -8.707 -1.340 1.00 12.50 O ATOM 0 H GLY A 58 -1.532 -6.557 -3.091 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.797 -8.417 -3.301 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -2.218 -9.013 -3.776 1.00 12.50 H new ATOM 517 N LEU A 59 -3.410 -8.571 -0.826 1.00 12.50 N ATOM 518 CA LEU A 59 -3.218 -8.833 0.605 1.00 12.50 C ATOM 519 C LEU A 59 -4.519 -8.675 1.397 1.00 12.50 C ATOM 520 O LEU A 59 -5.498 -8.100 0.915 1.00 12.50 O ATOM 521 CB LEU A 59 -2.124 -7.938 1.232 1.00 12.50 C ATOM 522 CG LEU A 59 -2.107 -6.490 0.681 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.452 -6.064 0.091 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.776 -5.525 1.819 1.00 12.50 C ATOM 0 H LEU A 59 -4.382 -8.427 -1.100 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.889 -9.870 0.668 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.271 -7.904 2.312 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.150 -8.395 1.057 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.359 -6.463 -0.112 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.379 -5.041 -0.279 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.716 -6.729 -0.731 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.221 -6.117 0.862 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.762 -4.504 1.438 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.531 -5.611 2.600 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.798 -5.771 2.232 1.00 12.50 H new ATOM 536 N LYS A 60 -4.499 -9.198 2.622 1.00 12.50 N ATOM 537 CA LYS A 60 -5.652 -9.132 3.519 1.00 12.50 C ATOM 538 C LYS A 60 -5.216 -8.524 4.846 1.00 12.50 C ATOM 539 O LYS A 60 -4.609 -9.204 5.676 1.00 12.50 O ATOM 540 CB LYS A 60 -6.215 -10.537 3.763 1.00 50.00 C ATOM 541 CG LYS A 60 -6.726 -11.136 2.448 1.00 50.00 C ATOM 542 CD LYS A 60 -7.144 -12.591 2.674 1.00 50.00 C ATOM 543 CE LYS A 60 -7.636 -13.191 1.353 1.00 50.00 C ATOM 544 NZ LYS A 60 -9.125 -13.165 1.310 1.00 50.00 N ATOM 0 H LYS A 60 -3.690 -9.676 3.019 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.427 -8.516 3.063 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.442 -11.178 4.187 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -7.026 -10.491 4.490 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.572 -10.557 2.078 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.948 -11.085 1.687 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.302 -13.168 3.056 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.932 -12.642 3.425 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -7.229 -12.628 0.513 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -7.278 -14.216 1.253 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -9.454 -13.573 0.412 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -9.505 -13.721 2.102 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -9.457 -12.182 1.386 1.00 50.00 H new ATOM 558 N GLN A 61 -5.514 -7.237 5.032 1.00 12.50 N ATOM 559 CA GLN A 61 -5.134 -6.534 6.259 1.00 12.50 C ATOM 560 C GLN A 61 -3.610 -6.398 6.340 1.00 12.50 C ATOM 561 O GLN A 61 -2.922 -7.350 6.706 1.00 12.50 O ATOM 562 CB GLN A 61 -5.651 -7.284 7.495 1.00 25.00 C ATOM 563 CG GLN A 61 -7.165 -7.491 7.387 1.00 25.00 C ATOM 564 CD GLN A 61 -7.707 -8.029 8.709 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.371 -9.144 9.110 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.528 -7.300 9.414 1.00 50.00 N ATOM 0 H GLN A 61 -6.014 -6.663 4.353 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.584 -5.541 6.237 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.149 -8.248 7.582 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.416 -6.720 8.398 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.654 -6.549 7.139 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.390 -8.189 6.580 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -8.805 -6.377 9.080 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.893 -7.653 10.299 1.00 50.00 H new ATOM 575 N ALA A 62 -3.104 -5.207 5.985 1.00 12.50 N ATOM 576 CA ALA A 62 -1.656 -4.922 6.000 1.00 12.50 C ATOM 577 C ALA A 62 -0.888 -5.926 6.863 1.00 12.50 C ATOM 578 O ALA A 62 -0.714 -5.718 8.065 1.00 12.50 O ATOM 579 CB ALA A 62 -1.406 -3.503 6.527 1.00 50.00 C ATOM 0 H ALA A 62 -3.678 -4.420 5.682 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.295 -5.009 4.975 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.335 -3.301 6.535 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -1.907 -2.782 5.881 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -1.799 -3.417 7.540 1.00 50.00 H new ATOM 585 N PRO A 63 -0.437 -7.008 6.271 1.00 16.66 N ATOM 586 CA PRO A 63 0.321 -8.073 6.996 1.00 16.66 C ATOM 587 C PRO A 63 1.645 -7.570 7.567 1.00 16.66 C ATOM 588 O PRO A 63 2.152 -6.521 7.164 1.00 16.66 O ATOM 589 CB PRO A 63 0.571 -9.156 5.936 1.00 16.66 C ATOM 590 CG PRO A 63 -0.332 -8.835 4.790 1.00 16.66 C ATOM 591 CD PRO A 63 -0.606 -7.336 4.850 1.00 16.66 C ATOM 0 HA PRO A 63 -0.241 -8.435 7.857 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.614 -9.158 5.621 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.356 -10.148 6.335 1.00 16.66 H new ATOM 0 HG2 PRO A 63 0.135 -9.105 3.843 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.261 -9.401 4.860 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.089 -6.776 4.224 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.611 -7.098 4.501 1.00 16.66 H new ATOM 599 N LYS A 64 2.195 -8.340 8.508 1.00 25.00 N ATOM 600 CA LYS A 64 3.462 -7.992 9.149 1.00 25.00 C ATOM 601 C LYS A 64 3.376 -6.613 9.791 1.00 25.00 C ATOM 602 O LYS A 64 4.381 -5.915 9.927 1.00 25.00 O ATOM 603 CB LYS A 64 4.606 -8.015 8.124 1.00 25.00 C ATOM 604 CG LYS A 64 4.538 -9.298 7.288 1.00 25.00 C ATOM 605 CD LYS A 64 4.729 -10.515 8.199 1.00 25.00 C ATOM 606 CE LYS A 64 5.052 -11.753 7.357 1.00 25.00 C ATOM 607 NZ LYS A 64 4.204 -11.763 6.130 1.00 25.00 N ATOM 0 H LYS A 64 1.781 -9.210 8.843 1.00 25.00 H new ATOM 0 HA LYS A 64 3.664 -8.731 9.924 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.539 -7.143 7.473 1.00 25.00 H new ATOM 0 HB3 LYS A 64 5.566 -7.956 8.637 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.577 -9.361 6.777 1.00 25.00 H new ATOM 0 HG3 LYS A 64 5.309 -9.283 6.517 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.535 -10.326 8.908 1.00 25.00 H new ATOM 0 HD3 LYS A 64 3.825 -10.688 8.783 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.107 -11.752 7.082 1.00 25.00 H new ATOM 0 HE3 LYS A 64 4.876 -12.657 7.940 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 4.152 -12.731 5.752 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 3.247 -11.431 6.367 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 4.621 -11.134 5.414 1.00 25.00 H new ATOM 621 N GLY A 65 2.165 -6.225 10.179 1.00 25.00 N ATOM 622 CA GLY A 65 1.955 -4.923 10.799 1.00 25.00 C ATOM 623 C GLY A 65 1.909 -3.831 9.738 1.00 25.00 C ATOM 624 O GLY A 65 1.050 -2.951 9.778 1.00 25.00 O ATOM 0 H GLY A 65 1.321 -6.789 10.076 1.00 25.00 H new ATOM 0 HA2 GLY A 65 1.023 -4.929 11.365 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.757 -4.717 11.508 1.00 25.00 H new ATOM 628 N LYS A 66 2.841 -3.897 8.788 1.00 12.50 N ATOM 629 CA LYS A 66 2.900 -2.908 7.716 1.00 12.50 C ATOM 630 C LYS A 66 3.114 -3.580 6.363 1.00 12.50 C ATOM 631 O LYS A 66 3.984 -4.443 6.217 1.00 12.50 O ATOM 632 CB LYS A 66 4.047 -1.925 7.970 1.00 12.50 C ATOM 633 CG LYS A 66 3.857 -1.228 9.323 1.00 12.50 C ATOM 634 CD LYS A 66 4.933 -0.147 9.493 1.00 12.50 C ATOM 635 CE LYS A 66 4.888 0.421 10.915 1.00 12.50 C ATOM 636 NZ LYS A 66 5.504 -0.559 11.852 1.00 12.50 N ATOM 0 H LYS A 66 3.560 -4.619 8.740 1.00 12.50 H new ATOM 0 HA LYS A 66 1.950 -2.375 7.701 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.000 -2.455 7.956 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.083 -1.183 7.172 1.00 12.50 H new ATOM 0 HG2 LYS A 66 2.864 -0.781 9.378 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.925 -1.955 10.132 1.00 12.50 H new ATOM 0 HD2 LYS A 66 5.918 -0.569 9.292 1.00 12.50 H new ATOM 0 HD3 LYS A 66 4.775 0.652 8.769 1.00 12.50 H new ATOM 0 HE2 LYS A 66 5.423 1.370 10.958 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.857 0.623 11.207 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 5.693 -0.096 12.764 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.853 -1.357 11.998 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.397 -0.910 11.450 1.00 12.50 H new ATOM 650 N TRP A 67 2.325 -3.169 5.374 1.00 99.99 N ATOM 651 CA TRP A 67 2.439 -3.722 4.028 1.00 99.99 C ATOM 652 C TRP A 67 3.158 -2.732 3.122 1.00 99.99 C ATOM 653 O TRP A 67 3.181 -1.530 3.391 1.00 99.99 O ATOM 654 CB TRP A 67 1.040 -4.034 3.482 1.00 99.99 C ATOM 655 CG TRP A 67 1.031 -4.065 1.981 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.870 -2.983 1.183 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.162 -5.211 1.088 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.881 -3.394 -0.137 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.067 -4.755 -0.248 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.350 -6.589 1.304 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.155 -5.630 -1.331 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.441 -7.473 0.216 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.344 -6.994 -1.099 1.00 99.99 C ATOM 0 H TRP A 67 1.602 -2.457 5.479 1.00 99.99 H new ATOM 0 HA TRP A 67 3.018 -4.645 4.060 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.703 -4.996 3.869 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.334 -3.283 3.836 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.752 -1.965 1.522 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.765 -2.766 -0.932 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.425 -6.969 2.312 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.078 -5.255 -2.341 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.587 -8.528 0.393 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.415 -7.679 -1.931 1.00 99.99 H new ATOM 674 N TYR A 68 3.746 -3.245 2.048 1.00 99.99 N ATOM 675 CA TYR A 68 4.463 -2.398 1.112 1.00 99.99 C ATOM 676 C TYR A 68 3.591 -2.086 -0.088 1.00 99.99 C ATOM 677 O TYR A 68 3.157 -2.986 -0.804 1.00 99.99 O ATOM 678 CB TYR A 68 5.751 -3.077 0.668 1.00 99.99 C ATOM 679 CG TYR A 68 6.776 -2.917 1.761 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.442 -1.695 1.918 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.056 -3.984 2.621 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.391 -1.542 2.934 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.006 -3.830 3.638 1.00 99.99 C ATOM 684 CZ TYR A 68 8.674 -2.610 3.792 1.00 99.99 C ATOM 685 OH TYR A 68 9.611 -2.459 4.794 1.00 99.99 O ATOM 0 H TYR A 68 3.739 -4.236 1.807 1.00 99.99 H new ATOM 0 HA TYR A 68 4.716 -1.462 1.610 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.573 -4.133 0.467 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.113 -2.633 -0.259 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.223 -0.871 1.255 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.540 -4.925 2.501 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.905 -0.600 3.056 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.223 -4.652 4.303 1.00 99.99 H new ATOM 0 HH TYR A 68 9.687 -3.295 5.300 1.00 99.99 H new ATOM 695 N CYS A 69 3.339 -0.798 -0.276 1.00 99.99 N ATOM 696 CA CYS A 69 2.507 -0.297 -1.367 1.00 99.99 C ATOM 697 C CYS A 69 2.414 -1.268 -2.543 1.00 99.99 C ATOM 698 O CYS A 69 1.338 -1.468 -3.102 1.00 99.99 O ATOM 699 CB CYS A 69 3.059 1.042 -1.848 1.00 99.99 C ATOM 700 SG CYS A 69 4.774 1.314 -1.232 1.00 99.99 S ATOM 0 H CYS A 69 3.708 -0.064 0.328 1.00 99.99 H new ATOM 0 HA CYS A 69 1.497 -0.180 -0.975 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.052 1.071 -2.938 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.413 1.850 -1.503 1.00 99.99 H new ATOM 705 N SER A 70 3.536 -1.862 -2.914 1.00 99.99 N ATOM 706 CA SER A 70 3.561 -2.807 -4.023 1.00 99.99 C ATOM 707 C SER A 70 4.791 -3.700 -3.922 1.00 99.99 C ATOM 708 O SER A 70 5.724 -3.399 -3.174 1.00 99.99 O ATOM 709 CB SER A 70 3.581 -2.047 -5.352 1.00 99.99 C ATOM 710 OG SER A 70 3.349 -2.957 -6.423 1.00 99.99 O ATOM 0 H SER A 70 4.440 -1.709 -2.467 1.00 99.99 H new ATOM 0 HA SER A 70 2.667 -3.429 -3.978 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.818 -1.269 -5.350 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.542 -1.550 -5.485 1.00 99.99 H new ATOM 0 HG SER A 70 3.360 -2.471 -7.274 1.00 99.99 H new ATOM 716 N LYS A 71 4.793 -4.796 -4.681 1.00 99.99 N ATOM 717 CA LYS A 71 5.926 -5.717 -4.669 1.00 99.99 C ATOM 718 C LYS A 71 7.224 -4.933 -4.847 1.00 99.99 C ATOM 719 O LYS A 71 8.289 -5.360 -4.398 1.00 99.99 O ATOM 720 CB LYS A 71 5.774 -6.754 -5.784 1.00 99.99 C ATOM 721 CG LYS A 71 4.665 -7.748 -5.414 1.00 99.99 C ATOM 722 CD LYS A 71 4.747 -8.974 -6.328 1.00 99.99 C ATOM 723 CE LYS A 71 3.683 -9.999 -5.922 1.00 99.99 C ATOM 724 NZ LYS A 71 4.238 -10.899 -4.872 1.00 99.99 N ATOM 0 H LYS A 71 4.032 -5.064 -5.304 1.00 99.99 H new ATOM 0 HA LYS A 71 5.954 -6.240 -3.713 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.534 -6.259 -6.725 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.715 -7.283 -5.934 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.768 -8.051 -4.372 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.689 -7.273 -5.513 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.599 -8.675 -7.366 1.00 99.99 H new ATOM 0 HD3 LYS A 71 5.739 -9.421 -6.263 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.795 -9.489 -5.548 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.374 -10.582 -6.790 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 3.517 -11.595 -4.595 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 5.073 -11.394 -5.245 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 4.512 -10.336 -4.042 1.00 99.99 H new ATOM 738 N ASP A 72 7.111 -3.766 -5.478 1.00 99.99 N ATOM 739 CA ASP A 72 8.259 -2.894 -5.688 1.00 99.99 C ATOM 740 C ASP A 72 8.445 -2.012 -4.457 1.00 99.99 C ATOM 741 O ASP A 72 9.517 -1.987 -3.863 1.00 99.99 O ATOM 742 CB ASP A 72 8.037 -2.025 -6.930 1.00 99.99 C ATOM 743 CG ASP A 72 9.350 -1.382 -7.378 1.00 99.99 C ATOM 744 OD1 ASP A 72 10.380 -2.028 -7.264 1.00 99.99 O ATOM 745 OD2 ASP A 72 9.305 -0.252 -7.837 1.00 99.99 O ATOM 0 H ASP A 72 6.234 -3.404 -5.852 1.00 99.99 H new ATOM 0 HA ASP A 72 9.154 -3.497 -5.843 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.629 -2.633 -7.738 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.302 -1.250 -6.712 1.00 99.99 H new ATOM 750 N CYS A 73 7.371 -1.319 -4.068 1.00 12.50 N ATOM 751 CA CYS A 73 7.385 -0.453 -2.883 1.00 12.50 C ATOM 752 C CYS A 73 8.234 -1.098 -1.778 1.00 12.50 C ATOM 753 O CYS A 73 8.932 -0.410 -1.036 1.00 12.50 O ATOM 754 CB CYS A 73 5.935 -0.264 -2.411 1.00 12.50 C ATOM 755 SG CYS A 73 5.649 1.390 -1.604 1.00 12.50 S ATOM 0 H CYS A 73 6.477 -1.340 -4.558 1.00 12.50 H new ATOM 0 HA CYS A 73 7.822 0.516 -3.123 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.264 -0.368 -3.263 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.681 -1.056 -1.706 1.00 12.50 H new ATOM 0 HG CYS A 73 4.646 1.304 -0.781 1.00 12.50 H new ATOM 760 N LYS A 74 8.188 -2.435 -1.701 1.00 12.50 N ATOM 761 CA LYS A 74 8.976 -3.176 -0.712 1.00 12.50 C ATOM 762 C LYS A 74 10.435 -3.244 -1.151 1.00 12.50 C ATOM 763 O LYS A 74 11.342 -2.924 -0.383 1.00 12.50 O ATOM 764 CB LYS A 74 8.432 -4.605 -0.562 1.00 16.66 C ATOM 765 CG LYS A 74 9.223 -5.354 0.520 1.00 16.66 C ATOM 766 CD LYS A 74 8.623 -6.752 0.723 1.00 50.00 C ATOM 767 CE LYS A 74 9.016 -7.303 2.101 1.00 50.00 C ATOM 768 NZ LYS A 74 10.349 -6.770 2.502 1.00 50.00 N ATOM 0 H LYS A 74 7.616 -3.021 -2.309 1.00 12.50 H new ATOM 0 HA LYS A 74 8.904 -2.657 0.244 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.375 -4.575 -0.297 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.508 -5.134 -1.512 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.270 -5.436 0.228 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.196 -4.796 1.456 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.537 -6.706 0.638 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.975 -7.424 -0.059 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.266 -7.024 2.841 1.00 50.00 H new ATOM 0 HE3 LYS A 74 9.045 -8.392 2.072 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 10.774 -7.398 3.213 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 10.969 -6.721 1.668 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 10.235 -5.818 2.905 1.00 50.00 H new ATOM 782 N GLU A 75 10.647 -3.670 -2.395 1.00 12.50 N ATOM 783 CA GLU A 75 11.993 -3.789 -2.946 1.00 12.50 C ATOM 784 C GLU A 75 12.664 -2.421 -3.065 1.00 12.50 C ATOM 785 O GLU A 75 13.889 -2.329 -3.073 1.00 12.50 O ATOM 786 CB GLU A 75 11.933 -4.464 -4.318 1.00 50.00 C ATOM 787 CG GLU A 75 11.376 -5.884 -4.157 1.00 50.00 C ATOM 788 CD GLU A 75 11.189 -6.555 -5.520 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.097 -5.844 -6.510 1.00 50.00 O ATOM 790 OE2 GLU A 75 11.134 -7.774 -5.552 1.00 50.00 O ATOM 0 H GLU A 75 9.903 -3.938 -3.039 1.00 12.50 H new ATOM 0 HA GLU A 75 12.588 -4.399 -2.266 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.301 -3.887 -4.993 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.927 -4.499 -4.763 1.00 50.00 H new ATOM 0 HG2 GLU A 75 12.055 -6.478 -3.545 1.00 50.00 H new ATOM 0 HG3 GLU A 75 10.422 -5.847 -3.631 1.00 50.00 H new ATOM 797 N ILE A 76 11.860 -1.361 -3.145 1.00 16.66 N ATOM 798 CA ILE A 76 12.408 -0.011 -3.244 1.00 16.66 C ATOM 799 C ILE A 76 12.969 0.407 -1.888 1.00 16.66 C ATOM 800 O ILE A 76 14.013 1.057 -1.808 1.00 16.66 O ATOM 801 CB ILE A 76 11.325 0.984 -3.684 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.699 0.527 -5.007 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.952 2.367 -3.887 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.330 1.194 -5.186 1.00 50.00 C ATOM 0 H ILE A 76 10.841 -1.410 -3.143 1.00 16.66 H new ATOM 0 HA ILE A 76 13.202 -0.008 -3.990 1.00 16.66 H new ATOM 0 HB ILE A 76 10.556 1.031 -2.913 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.353 0.787 -5.839 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.590 -0.558 -5.014 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.183 3.073 -4.199 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.397 2.706 -2.951 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.723 2.308 -4.655 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.887 0.868 -6.127 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.677 0.912 -4.360 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.452 2.277 -5.198 1.00 50.00 H new ATOM 816 N ALA A 77 12.271 0.011 -0.825 1.00 50.00 N ATOM 817 CA ALA A 77 12.703 0.327 0.533 1.00 50.00 C ATOM 818 C ALA A 77 13.958 -0.463 0.873 1.00 50.00 C ATOM 819 O ALA A 77 14.987 0.107 1.241 1.00 50.00 O ATOM 820 CB ALA A 77 11.594 -0.025 1.532 1.00 50.00 C ATOM 0 H ALA A 77 11.406 -0.528 -0.879 1.00 50.00 H new ATOM 0 HA ALA A 77 12.918 1.394 0.594 1.00 50.00 H new ATOM 0 HB1 ALA A 77 11.925 0.214 2.543 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.698 0.550 1.298 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.369 -1.090 1.466 1.00 50.00 H new ATOM 826 N ASN A 78 13.862 -1.782 0.740 1.00 50.00 N ATOM 827 CA ASN A 78 14.989 -2.659 1.029 1.00 50.00 C ATOM 828 C ASN A 78 16.111 -2.432 0.020 1.00 50.00 C ATOM 829 O ASN A 78 17.287 -2.420 0.382 1.00 50.00 O ATOM 830 CB ASN A 78 14.538 -4.121 0.976 1.00 50.00 C ATOM 831 CG ASN A 78 13.445 -4.371 2.012 1.00 50.00 C ATOM 832 OD1 ASN A 78 12.351 -4.815 1.667 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.679 -4.109 3.269 1.00 50.00 N ATOM 0 H ASN A 78 13.017 -2.265 0.435 1.00 50.00 H new ATOM 0 HA ASN A 78 15.361 -2.431 2.028 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.166 -4.359 -0.021 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.387 -4.778 1.165 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.954 -4.272 3.968 1.00 50.00 H new ATOM 0 HD22 ASN A 78 14.587 -3.741 3.553 1.00 50.00 H new