USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, 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 60 LYS NZ :NH3+ -155:sc= -0.678 (180deg=-0.661) USER MOD Set 1.2: A 61 GLN : amide:sc= -0.733 K(o=-1.4,f=-2.9!) USER MOD Set 2.1: A 42 CYS SG : rot 144:sc= -69.1! USER MOD Set 2.2: A 47 CYS SG : rot -112:sc= -46.3! USER MOD Set 2.3: A 69 CYS SG : rot 137:sc= -62.7! USER MOD Set 2.4: A 73 CYS SG : rot -131:sc= -49.8! USER MOD Set 3.1: A 29 CYS SG : rot -123:sc= -38.5! USER MOD Set 3.2: A 31 CYS SG : rot 58:sc= -39.1! USER MOD Set 3.3: A 33 ASN : amide:sc= -5.24! K(o=-1.5e+02!,f=-1.4e+02) USER MOD Set 3.4: A 36 TYR OH : rot -130:sc= -0.415 USER MOD Set 3.5: A 39 MET CE :methyl -134:sc= -4.94 (180deg=-7.09!) USER MOD Set 3.6: A 53 HIS : no HE2:sc= -17.5! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 3.7: A 56 CYS SG : rot -111:sc= -42.9! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0693 USER MOD Single : A 44 ASN : amide:sc= -10.4! C(o=-10!,f=-16!) USER MOD Single : A 54 TYR OH : rot 76:sc= 2.22 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0458 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.269 8.444 -5.577 1.00 12.50 N ATOM 49 CA VAL A 27 -7.492 7.496 -6.386 1.00 12.50 C ATOM 50 C VAL A 27 -6.094 7.397 -5.777 1.00 12.50 C ATOM 51 O VAL A 27 -5.453 8.419 -5.544 1.00 12.50 O ATOM 52 CB VAL A 27 -7.406 7.956 -7.846 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.500 7.009 -8.646 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.803 7.931 -8.454 1.00 16.66 C ATOM 0 HA VAL A 27 -7.981 6.522 -6.383 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.992 8.964 -7.881 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.446 7.345 -9.681 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.500 7.009 -8.212 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.910 5.999 -8.613 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.753 8.257 -9.493 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.201 6.917 -8.410 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.455 8.601 -7.894 1.00 16.66 H new ATOM 64 N TYR A 28 -5.632 6.181 -5.466 1.00 12.50 N ATOM 65 CA TYR A 28 -4.327 6.042 -4.817 1.00 12.50 C ATOM 66 C TYR A 28 -3.378 5.063 -5.525 1.00 12.50 C ATOM 67 O TYR A 28 -2.378 5.484 -6.113 1.00 12.50 O ATOM 68 CB TYR A 28 -4.534 5.588 -3.367 1.00 12.50 C ATOM 69 CG TYR A 28 -4.924 6.750 -2.482 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.301 7.994 -2.625 1.00 12.50 C ATOM 71 CD2 TYR A 28 -5.905 6.569 -1.500 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.663 9.056 -1.790 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.265 7.629 -0.663 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.644 8.874 -0.809 1.00 12.50 C ATOM 75 OH TYR A 28 -5.996 9.921 0.017 1.00 12.50 O ATOM 0 H TYR A 28 -6.124 5.306 -5.646 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.850 7.021 -4.865 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.309 4.823 -3.330 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.618 5.132 -2.991 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.541 8.134 -3.379 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.385 5.608 -1.389 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.185 10.018 -1.903 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.021 7.487 0.095 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.692 9.626 0.641 1.00 12.50 H new ATOM 85 N CYS A 29 -3.657 3.758 -5.404 1.00 12.50 N ATOM 86 CA CYS A 29 -2.791 2.706 -5.981 1.00 12.50 C ATOM 87 C CYS A 29 -2.504 2.891 -7.475 1.00 12.50 C ATOM 88 O CYS A 29 -1.831 2.052 -8.078 1.00 12.50 O ATOM 89 CB CYS A 29 -3.424 1.322 -5.768 1.00 12.50 C ATOM 90 SG CYS A 29 -4.014 0.633 -7.368 1.00 12.50 S ATOM 0 H CYS A 29 -4.475 3.399 -4.912 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.839 2.787 -5.456 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.695 0.647 -5.321 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.257 1.400 -5.069 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.282 0.361 -7.282 1.00 12.50 H new ATOM 95 N PHE A 30 -3.006 3.968 -8.070 1.00 12.50 N ATOM 96 CA PHE A 30 -2.784 4.218 -9.494 1.00 12.50 C ATOM 97 C PHE A 30 -3.566 3.212 -10.341 1.00 12.50 C ATOM 98 O PHE A 30 -3.328 3.078 -11.543 1.00 12.50 O ATOM 99 CB PHE A 30 -1.282 4.135 -9.818 1.00 16.66 C ATOM 100 CG PHE A 30 -0.868 5.302 -10.691 1.00 16.66 C ATOM 101 CD1 PHE A 30 -1.208 5.329 -12.052 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.130 6.354 -10.136 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.811 6.409 -12.852 1.00 50.00 C ATOM 104 CE2 PHE A 30 0.267 7.432 -10.936 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.073 7.459 -12.293 1.00 50.00 C ATOM 0 H PHE A 30 -3.565 4.677 -7.596 1.00 12.50 H new ATOM 0 HA PHE A 30 -3.140 5.220 -9.732 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.703 4.139 -8.895 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.064 3.196 -10.327 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -1.776 4.518 -12.483 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.134 6.334 -9.089 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -1.074 6.431 -13.899 1.00 50.00 H new ATOM 0 HE2 PHE A 30 0.836 8.243 -10.506 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.234 8.291 -12.910 1.00 50.00 H new ATOM 115 N CYS A 31 -4.516 2.525 -9.707 1.00 12.50 N ATOM 116 CA CYS A 31 -5.345 1.557 -10.419 1.00 12.50 C ATOM 117 C CYS A 31 -6.654 2.219 -10.840 1.00 12.50 C ATOM 118 O CYS A 31 -7.601 1.548 -11.254 1.00 12.50 O ATOM 119 CB CYS A 31 -5.624 0.327 -9.551 1.00 12.50 C ATOM 120 SG CYS A 31 -4.529 0.328 -8.083 1.00 12.50 S ATOM 0 H CYS A 31 -4.728 2.620 -8.714 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.807 1.223 -11.306 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.667 0.324 -9.236 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.464 -0.581 -10.132 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.711 1.423 -7.407 1.00 12.50 H new ATOM 125 N ARG A 32 -6.663 3.553 -10.744 1.00 12.50 N ATOM 126 CA ARG A 32 -7.811 4.383 -11.129 1.00 12.50 C ATOM 127 C ARG A 32 -8.898 4.432 -10.053 1.00 12.50 C ATOM 128 O ARG A 32 -9.803 5.264 -10.127 1.00 12.50 O ATOM 129 CB ARG A 32 -8.368 3.927 -12.483 1.00 12.50 C ATOM 130 CG ARG A 32 -7.266 4.112 -13.542 1.00 12.50 C ATOM 131 CD ARG A 32 -7.768 3.689 -14.928 1.00 50.00 C ATOM 132 NE ARG A 32 -8.082 2.260 -14.958 1.00 50.00 N ATOM 133 CZ ARG A 32 -9.311 1.824 -15.227 1.00 50.00 C ATOM 134 NH1 ARG A 32 -10.266 2.672 -15.499 1.00 50.00 N ATOM 135 NH2 ARG A 32 -9.563 0.539 -15.235 1.00 50.00 N ATOM 0 H ARG A 32 -5.870 4.091 -10.395 1.00 12.50 H new ATOM 0 HA ARG A 32 -7.452 5.407 -11.231 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -8.678 2.883 -12.435 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -9.251 4.510 -12.747 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.950 5.155 -13.567 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -6.391 3.521 -13.271 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -8.655 4.266 -15.189 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -7.010 3.914 -15.678 1.00 50.00 H new ATOM 0 HE ARG A 32 -7.343 1.583 -14.769 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -10.072 3.673 -15.506 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -11.206 2.333 -15.704 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -8.818 -0.128 -15.035 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -10.505 0.205 -15.441 1.00 50.00 H new ATOM 149 N ASN A 33 -8.783 3.592 -9.026 1.00 12.50 N ATOM 150 CA ASN A 33 -9.749 3.623 -7.919 1.00 12.50 C ATOM 151 C ASN A 33 -9.013 4.056 -6.643 1.00 12.50 C ATOM 152 O ASN A 33 -7.858 4.463 -6.737 1.00 12.50 O ATOM 153 CB ASN A 33 -10.443 2.272 -7.757 1.00 12.50 C ATOM 154 CG ASN A 33 -9.478 1.123 -8.018 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.716 0.300 -8.903 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.406 1.009 -7.296 1.00 50.00 N ATOM 0 H ASN A 33 -8.047 2.892 -8.933 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.538 4.344 -8.132 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.849 2.187 -6.749 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -11.285 2.207 -8.447 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.760 0.237 -7.461 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.210 1.691 -6.563 1.00 50.00 H new ATOM 163 N VAL A 34 -9.651 4.026 -5.464 1.00 12.50 N ATOM 164 CA VAL A 34 -8.946 4.502 -4.254 1.00 12.50 C ATOM 165 C VAL A 34 -9.125 3.610 -3.020 1.00 12.50 C ATOM 166 O VAL A 34 -9.111 2.382 -3.107 1.00 12.50 O ATOM 167 CB VAL A 34 -9.410 5.934 -3.954 1.00 12.50 C ATOM 168 CG1 VAL A 34 -10.748 5.930 -3.209 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.338 6.671 -3.144 1.00 12.50 C ATOM 0 H VAL A 34 -10.605 3.696 -5.318 1.00 12.50 H new ATOM 0 HA VAL A 34 -7.878 4.467 -4.471 1.00 12.50 H new ATOM 0 HB VAL A 34 -9.558 6.458 -4.898 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.056 6.956 -3.008 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.504 5.438 -3.821 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.638 5.393 -2.267 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -8.674 7.687 -2.935 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.166 6.145 -2.205 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.410 6.706 -3.715 1.00 12.50 H new ATOM 179 N SER A 35 -9.253 4.269 -1.861 1.00 12.50 N ATOM 180 CA SER A 35 -9.401 3.594 -0.573 1.00 12.50 C ATOM 181 C SER A 35 -10.846 3.185 -0.300 1.00 12.50 C ATOM 182 O SER A 35 -11.485 3.717 0.611 1.00 12.50 O ATOM 183 CB SER A 35 -8.920 4.534 0.548 1.00 12.50 C ATOM 184 OG SER A 35 -9.372 5.857 0.285 1.00 12.50 O ATOM 0 H SER A 35 -9.256 5.287 -1.794 1.00 12.50 H new ATOM 0 HA SER A 35 -8.799 2.686 -0.602 1.00 12.50 H new ATOM 0 HB2 SER A 35 -9.300 4.193 1.511 1.00 12.50 H new ATOM 0 HB3 SER A 35 -7.832 4.516 0.610 1.00 12.50 H new ATOM 0 HG SER A 35 -9.067 6.455 0.999 1.00 12.50 H new ATOM 190 N TYR A 36 -11.355 2.219 -1.068 1.00 12.50 N ATOM 191 CA TYR A 36 -12.726 1.738 -0.866 1.00 12.50 C ATOM 192 C TYR A 36 -12.912 1.268 0.584 1.00 12.50 C ATOM 193 O TYR A 36 -13.971 1.472 1.184 1.00 12.50 O ATOM 194 CB TYR A 36 -13.072 0.581 -1.828 1.00 12.50 C ATOM 195 CG TYR A 36 -11.889 0.202 -2.706 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.532 0.992 -3.812 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.159 -0.961 -2.421 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.447 0.614 -4.619 1.00 12.50 C ATOM 199 CE2 TYR A 36 -10.079 -1.337 -3.233 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.720 -0.548 -4.332 1.00 12.50 C ATOM 201 OH TYR A 36 -8.660 -0.919 -5.136 1.00 12.50 O ATOM 0 H TYR A 36 -10.849 1.759 -1.825 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.399 2.569 -1.076 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.390 -0.288 -1.252 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.913 0.871 -2.457 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.091 1.888 -4.041 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.430 -1.570 -1.572 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.171 1.224 -5.467 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.524 -2.236 -3.010 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.757 -1.860 -5.391 1.00 12.50 H new ATOM 211 N GLY A 37 -11.875 0.636 1.140 1.00 16.66 N ATOM 212 CA GLY A 37 -11.925 0.140 2.519 1.00 16.66 C ATOM 213 C GLY A 37 -10.536 -0.295 2.992 1.00 16.66 C ATOM 214 O GLY A 37 -9.746 0.529 3.455 1.00 16.66 O ATOM 0 H GLY A 37 -10.994 0.456 0.659 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.310 0.919 3.177 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.615 -0.701 2.583 1.00 16.66 H new ATOM 218 N PRO A 38 -10.225 -1.565 2.873 1.00 12.50 N ATOM 219 CA PRO A 38 -8.894 -2.116 3.281 1.00 12.50 C ATOM 220 C PRO A 38 -7.769 -1.406 2.532 1.00 12.50 C ATOM 221 O PRO A 38 -7.607 -1.589 1.324 1.00 12.50 O ATOM 222 CB PRO A 38 -8.966 -3.595 2.891 1.00 50.00 C ATOM 223 CG PRO A 38 -10.417 -3.910 2.732 1.00 50.00 C ATOM 224 CD PRO A 38 -11.109 -2.609 2.337 1.00 50.00 C ATOM 0 HA PRO A 38 -8.686 -1.978 4.342 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.423 -3.781 1.964 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.512 -4.223 3.658 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.565 -4.674 1.969 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.832 -4.302 3.661 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.217 -2.526 1.256 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.110 -2.543 2.763 1.00 50.00 H new ATOM 232 N MET A 39 -7.026 -0.563 3.244 1.00 12.50 N ATOM 233 CA MET A 39 -5.960 0.209 2.615 1.00 12.50 C ATOM 234 C MET A 39 -4.647 0.134 3.392 1.00 12.50 C ATOM 235 O MET A 39 -4.559 -0.512 4.437 1.00 12.50 O ATOM 236 CB MET A 39 -6.413 1.661 2.527 1.00 12.50 C ATOM 237 CG MET A 39 -7.540 1.782 1.500 1.00 12.50 C ATOM 238 SD MET A 39 -6.845 1.745 -0.171 1.00 12.50 S ATOM 239 CE MET A 39 -5.789 3.203 -0.019 1.00 12.50 C ATOM 0 H MET A 39 -7.140 -0.399 4.244 1.00 12.50 H new ATOM 0 HA MET A 39 -5.771 -0.211 1.627 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.757 2.006 3.502 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.576 2.298 2.241 1.00 12.50 H new ATOM 0 HG2 MET A 39 -8.251 0.966 1.627 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.090 2.710 1.656 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.909 3.833 -0.901 1.00 12.50 H new ATOM 0 HE2 MET A 39 -6.072 3.766 0.870 1.00 12.50 H new ATOM 0 HE3 MET A 39 -4.748 2.891 0.065 1.00 12.50 H new ATOM 249 N VAL A 40 -3.632 0.813 2.858 1.00 12.50 N ATOM 250 CA VAL A 40 -2.312 0.845 3.478 1.00 12.50 C ATOM 251 C VAL A 40 -1.423 1.858 2.762 1.00 12.50 C ATOM 252 O VAL A 40 -1.547 2.058 1.553 1.00 12.50 O ATOM 253 CB VAL A 40 -1.663 -0.538 3.394 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.479 -0.917 1.920 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.295 -0.519 4.097 1.00 12.50 C ATOM 0 H VAL A 40 -3.702 1.350 1.994 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.424 1.134 4.523 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.303 -1.270 3.886 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.017 -1.902 1.853 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.450 -0.937 1.426 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.839 -0.182 1.432 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.161 -1.507 4.033 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.353 0.212 3.613 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.428 -0.248 5.144 1.00 12.50 H new ATOM 265 N ALA A 41 -0.524 2.485 3.511 1.00 12.50 N ATOM 266 CA ALA A 41 0.391 3.465 2.934 1.00 12.50 C ATOM 267 C ALA A 41 1.750 2.823 2.664 1.00 12.50 C ATOM 268 O ALA A 41 2.235 2.034 3.474 1.00 12.50 O ATOM 269 CB ALA A 41 0.555 4.645 3.896 1.00 50.00 C ATOM 0 H ALA A 41 -0.408 2.335 4.513 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.021 3.823 1.991 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.239 5.375 3.463 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.415 5.113 4.067 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.958 4.288 4.844 1.00 50.00 H new ATOM 275 N CYS A 42 2.361 3.167 1.522 1.00 12.50 N ATOM 276 CA CYS A 42 3.670 2.615 1.166 1.00 12.50 C ATOM 277 C CYS A 42 4.639 2.777 2.338 1.00 12.50 C ATOM 278 O CYS A 42 5.232 3.842 2.522 1.00 12.50 O ATOM 279 CB CYS A 42 4.237 3.326 -0.082 1.00 12.50 C ATOM 280 SG CYS A 42 5.251 2.110 -1.092 1.00 12.50 S ATOM 0 H CYS A 42 1.974 3.817 0.838 1.00 12.50 H new ATOM 0 HA CYS A 42 3.550 1.555 0.940 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.423 3.727 -0.686 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.857 4.171 0.218 1.00 12.50 H new ATOM 0 HG CYS A 42 5.095 2.362 -2.358 1.00 12.50 H new ATOM 285 N ASP A 43 4.779 1.716 3.136 1.00 12.50 N ATOM 286 CA ASP A 43 5.665 1.744 4.300 1.00 12.50 C ATOM 287 C ASP A 43 7.126 1.729 3.860 1.00 12.50 C ATOM 288 O ASP A 43 7.957 1.033 4.447 1.00 12.50 O ATOM 289 CB ASP A 43 5.387 0.525 5.189 1.00 12.50 C ATOM 290 CG ASP A 43 3.984 0.611 5.794 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.680 1.619 6.409 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.237 -0.340 5.639 1.00 12.50 O ATOM 0 H ASP A 43 4.292 0.831 2.998 1.00 12.50 H new ATOM 0 HA ASP A 43 5.475 2.659 4.861 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.481 -0.389 4.603 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.130 0.471 5.985 1.00 12.50 H new ATOM 297 N ASN A 44 7.428 2.494 2.813 1.00 12.50 N ATOM 298 CA ASN A 44 8.781 2.557 2.279 1.00 12.50 C ATOM 299 C ASN A 44 9.239 4.008 2.134 1.00 12.50 C ATOM 300 O ASN A 44 8.556 4.816 1.505 1.00 12.50 O ATOM 301 CB ASN A 44 8.804 1.862 0.911 1.00 12.50 C ATOM 302 CG ASN A 44 10.037 2.271 0.103 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.086 2.571 0.669 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.971 2.291 -1.202 1.00 12.50 N ATOM 0 H ASN A 44 6.752 3.078 2.320 1.00 12.50 H new ATOM 0 HA ASN A 44 9.462 2.055 2.966 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.799 0.781 1.049 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.901 2.117 0.356 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.790 2.555 -1.750 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.101 2.042 -1.673 1.00 12.50 H new ATOM 311 N PRO A 45 10.384 4.345 2.688 1.00 12.50 N ATOM 312 CA PRO A 45 10.955 5.721 2.602 1.00 12.50 C ATOM 313 C PRO A 45 10.802 6.298 1.196 1.00 12.50 C ATOM 314 O PRO A 45 10.597 7.500 1.023 1.00 12.50 O ATOM 315 CB PRO A 45 12.422 5.518 2.972 1.00 25.00 C ATOM 316 CG PRO A 45 12.426 4.340 3.890 1.00 25.00 C ATOM 317 CD PRO A 45 11.260 3.446 3.460 1.00 25.00 C ATOM 0 HA PRO A 45 10.452 6.434 3.255 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.031 5.332 2.087 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.832 6.402 3.461 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.371 3.801 3.825 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.310 4.656 4.927 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.603 2.607 2.855 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.741 3.026 4.321 1.00 25.00 H new ATOM 325 N ALA A 46 10.866 5.415 0.199 1.00 12.50 N ATOM 326 CA ALA A 46 10.691 5.825 -1.189 1.00 12.50 C ATOM 327 C ALA A 46 9.210 5.709 -1.544 1.00 12.50 C ATOM 328 O ALA A 46 8.423 6.584 -1.183 1.00 12.50 O ATOM 329 CB ALA A 46 11.542 4.950 -2.120 1.00 50.00 C ATOM 0 H ALA A 46 11.037 4.418 0.328 1.00 12.50 H new ATOM 0 HA ALA A 46 11.020 6.857 -1.315 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.399 5.270 -3.152 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.594 5.049 -1.852 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.238 3.908 -2.018 1.00 50.00 H new ATOM 335 N CYS A 47 8.826 4.613 -2.214 1.00 12.50 N ATOM 336 CA CYS A 47 7.424 4.387 -2.573 1.00 12.50 C ATOM 337 C CYS A 47 6.821 5.632 -3.252 1.00 12.50 C ATOM 338 O CYS A 47 6.475 6.603 -2.577 1.00 12.50 O ATOM 339 CB CYS A 47 6.629 4.071 -1.297 1.00 12.50 C ATOM 340 SG CYS A 47 6.126 2.295 -1.226 1.00 12.50 S ATOM 0 H CYS A 47 9.463 3.876 -2.515 1.00 12.50 H new ATOM 0 HA CYS A 47 7.371 3.553 -3.273 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.233 4.313 -0.423 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.741 4.702 -1.256 1.00 12.50 H new ATOM 0 HG CYS A 47 4.835 2.204 -1.348 1.00 12.50 H new ATOM 345 N PRO A 48 6.687 5.621 -4.559 1.00 12.50 N ATOM 346 CA PRO A 48 6.118 6.768 -5.338 1.00 12.50 C ATOM 347 C PRO A 48 4.944 7.462 -4.637 1.00 12.50 C ATOM 348 O PRO A 48 4.807 8.683 -4.717 1.00 12.50 O ATOM 349 CB PRO A 48 5.670 6.105 -6.640 1.00 25.00 C ATOM 350 CG PRO A 48 6.624 4.975 -6.843 1.00 25.00 C ATOM 351 CD PRO A 48 7.064 4.509 -5.449 1.00 25.00 C ATOM 0 HA PRO A 48 6.846 7.568 -5.472 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.643 5.747 -6.568 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.705 6.807 -7.473 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.148 4.161 -7.390 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.483 5.296 -7.432 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.565 3.583 -5.163 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.136 4.317 -5.414 1.00 25.00 H new ATOM 359 N PHE A 49 4.105 6.683 -3.955 1.00 12.50 N ATOM 360 CA PHE A 49 2.952 7.240 -3.246 1.00 12.50 C ATOM 361 C PHE A 49 2.933 6.747 -1.801 1.00 12.50 C ATOM 362 O PHE A 49 3.863 6.072 -1.360 1.00 12.50 O ATOM 363 CB PHE A 49 1.657 6.831 -3.956 1.00 50.00 C ATOM 364 CG PHE A 49 0.768 8.038 -4.129 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.084 9.012 -5.085 1.00 50.00 C ATOM 366 CD2 PHE A 49 -0.376 8.180 -3.337 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.255 10.127 -5.248 1.00 50.00 C ATOM 368 CE2 PHE A 49 -1.205 9.294 -3.501 1.00 50.00 C ATOM 369 CZ PHE A 49 -0.890 10.268 -4.456 1.00 50.00 C ATOM 0 H PHE A 49 4.200 5.670 -3.878 1.00 12.50 H new ATOM 0 HA PHE A 49 3.030 8.327 -3.244 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.886 6.394 -4.928 1.00 50.00 H new ATOM 0 HB3 PHE A 49 1.139 6.066 -3.377 1.00 50.00 H new ATOM 0 HD1 PHE A 49 1.968 8.902 -5.696 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.619 7.430 -2.599 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.499 10.878 -5.985 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -2.089 9.403 -2.890 1.00 50.00 H new ATOM 0 HZ PHE A 49 -1.531 11.128 -4.581 1.00 50.00 H new ATOM 379 N GLU A 50 1.870 7.077 -1.065 1.00 12.50 N ATOM 380 CA GLU A 50 1.757 6.642 0.328 1.00 12.50 C ATOM 381 C GLU A 50 0.333 6.189 0.635 1.00 12.50 C ATOM 382 O GLU A 50 -0.138 6.289 1.769 1.00 12.50 O ATOM 383 CB GLU A 50 2.178 7.767 1.285 1.00 12.50 C ATOM 384 CG GLU A 50 3.660 7.592 1.639 1.00 12.50 C ATOM 385 CD GLU A 50 4.060 8.504 2.801 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.383 9.497 3.022 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.046 8.198 3.452 1.00 12.50 O ATOM 0 H GLU A 50 1.086 7.635 -1.404 1.00 12.50 H new ATOM 0 HA GLU A 50 2.429 5.796 0.475 1.00 12.50 H new ATOM 0 HB2 GLU A 50 2.014 8.739 0.819 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.569 7.740 2.189 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.853 6.553 1.905 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.274 7.818 0.767 1.00 12.50 H new ATOM 394 N TRP A 51 -0.334 5.674 -0.387 1.00 12.50 N ATOM 395 CA TRP A 51 -1.697 5.179 -0.245 1.00 12.50 C ATOM 396 C TRP A 51 -1.971 4.152 -1.343 1.00 12.50 C ATOM 397 O TRP A 51 -1.812 4.445 -2.528 1.00 12.50 O ATOM 398 CB TRP A 51 -2.702 6.336 -0.346 1.00 12.50 C ATOM 399 CG TRP A 51 -2.715 7.132 0.928 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.222 8.387 1.066 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.247 6.759 2.235 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.412 8.802 2.373 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.041 7.836 3.132 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.883 5.604 2.724 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.443 7.766 4.466 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.292 5.531 4.067 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.074 6.610 4.934 1.00 12.50 C ATOM 0 H TRP A 51 0.048 5.587 -1.329 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.810 4.712 0.733 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.439 6.982 -1.183 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.699 5.944 -0.547 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.757 8.968 0.284 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.122 9.712 2.732 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.058 4.768 2.064 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.268 8.598 5.132 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.777 4.638 4.433 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.394 6.548 5.964 1.00 12.50 H new ATOM 418 N PHE A 52 -2.344 2.935 -0.944 1.00 12.50 N ATOM 419 CA PHE A 52 -2.609 1.862 -1.904 1.00 12.50 C ATOM 420 C PHE A 52 -3.730 0.964 -1.395 1.00 12.50 C ATOM 421 O PHE A 52 -3.839 0.710 -0.194 1.00 12.50 O ATOM 422 CB PHE A 52 -1.333 1.035 -2.141 1.00 12.50 C ATOM 423 CG PHE A 52 -0.236 1.955 -2.633 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.336 2.874 -1.751 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.187 1.912 -3.970 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.326 3.753 -2.195 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.188 2.790 -4.413 1.00 12.50 C ATOM 428 CZ PHE A 52 1.754 3.710 -3.524 1.00 12.50 C ATOM 0 H PHE A 52 -2.469 2.668 0.033 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.919 2.307 -2.849 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.026 0.543 -1.218 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.523 0.250 -2.873 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.011 2.905 -0.721 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.256 1.205 -4.656 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.761 4.466 -1.511 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.521 2.756 -5.440 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.523 4.388 -3.866 1.00 12.50 H new ATOM 438 N HIS A 53 -4.566 0.497 -2.318 1.00 12.50 N ATOM 439 CA HIS A 53 -5.697 -0.365 -1.962 1.00 12.50 C ATOM 440 C HIS A 53 -5.352 -1.827 -2.166 1.00 12.50 C ATOM 441 O HIS A 53 -4.445 -2.164 -2.927 1.00 12.50 O ATOM 442 CB HIS A 53 -6.934 -0.031 -2.805 1.00 12.50 C ATOM 443 CG HIS A 53 -6.675 1.175 -3.663 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.961 1.199 -5.015 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.137 2.403 -3.378 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.592 2.400 -5.487 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.084 3.172 -4.538 1.00 12.50 N ATOM 0 H HIS A 53 -4.485 0.698 -3.315 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.916 -0.185 -0.909 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.194 -0.883 -3.433 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.787 0.156 -2.152 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -7.377 0.441 -5.556 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.805 2.725 -2.402 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.697 2.701 -6.519 1.00 12.50 H new ATOM 456 N TYR A 54 -6.084 -2.689 -1.476 1.00 12.50 N ATOM 457 CA TYR A 54 -5.856 -4.124 -1.568 1.00 12.50 C ATOM 458 C TYR A 54 -6.393 -4.677 -2.888 1.00 12.50 C ATOM 459 O TYR A 54 -5.824 -5.616 -3.447 1.00 12.50 O ATOM 460 CB TYR A 54 -6.518 -4.833 -0.381 1.00 12.50 C ATOM 461 CG TYR A 54 -5.922 -4.350 0.936 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.930 -3.353 0.962 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.367 -4.910 2.141 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.396 -2.926 2.183 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.831 -4.480 3.358 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.846 -3.490 3.383 1.00 50.00 C ATOM 467 OH TYR A 54 -4.325 -3.068 4.590 1.00 50.00 O ATOM 0 H TYR A 54 -6.840 -2.420 -0.847 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.782 -4.308 -1.538 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.591 -4.644 -0.391 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.383 -5.911 -0.473 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.580 -2.916 0.038 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.127 -5.677 2.129 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.635 -2.160 2.200 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.180 -4.915 4.283 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.704 -2.195 4.823 1.00 50.00 H new ATOM 477 N GLY A 55 -7.472 -4.076 -3.396 1.00 12.50 N ATOM 478 CA GLY A 55 -8.051 -4.504 -4.667 1.00 12.50 C ATOM 479 C GLY A 55 -7.118 -4.098 -5.799 1.00 12.50 C ATOM 480 O GLY A 55 -7.141 -4.669 -6.893 1.00 12.50 O ATOM 0 H GLY A 55 -7.957 -3.298 -2.949 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.198 -5.584 -4.669 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -9.032 -4.049 -4.806 1.00 12.50 H new ATOM 484 N CYS A 56 -6.281 -3.109 -5.497 1.00 12.50 N ATOM 485 CA CYS A 56 -5.296 -2.594 -6.436 1.00 12.50 C ATOM 486 C CYS A 56 -4.087 -3.520 -6.444 1.00 12.50 C ATOM 487 O CYS A 56 -3.659 -4.004 -7.490 1.00 12.50 O ATOM 488 CB CYS A 56 -4.862 -1.198 -5.978 1.00 12.50 C ATOM 489 SG CYS A 56 -4.557 -0.099 -7.408 1.00 12.50 S ATOM 0 H CYS A 56 -6.269 -2.642 -4.590 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.723 -2.540 -7.437 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.633 -0.765 -5.341 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.957 -1.275 -5.375 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.285 0.157 -7.495 1.00 12.50 H new ATOM 494 N VAL A 57 -3.546 -3.745 -5.248 1.00 12.50 N ATOM 495 CA VAL A 57 -2.381 -4.603 -5.078 1.00 12.50 C ATOM 496 C VAL A 57 -2.799 -6.055 -4.842 1.00 12.50 C ATOM 497 O VAL A 57 -3.605 -6.610 -5.597 1.00 12.50 O ATOM 498 CB VAL A 57 -1.560 -4.094 -3.894 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.032 -2.695 -4.201 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.437 -4.039 -2.643 1.00 12.50 C ATOM 0 H VAL A 57 -3.900 -3.342 -4.380 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.781 -4.572 -5.988 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.723 -4.771 -3.722 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.447 -2.333 -3.356 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.402 -2.731 -5.090 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.870 -2.020 -4.377 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.848 -3.676 -1.801 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.276 -3.365 -2.816 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.813 -5.037 -2.418 1.00 12.50 H new ATOM 510 N GLY A 58 -2.233 -6.675 -3.798 1.00 12.50 N ATOM 511 CA GLY A 58 -2.542 -8.069 -3.482 1.00 12.50 C ATOM 512 C GLY A 58 -2.263 -8.395 -2.014 1.00 12.50 C ATOM 513 O GLY A 58 -1.114 -8.643 -1.634 1.00 12.50 O ATOM 0 H GLY A 58 -1.565 -6.235 -3.165 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.590 -8.268 -3.706 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.950 -8.726 -4.119 1.00 12.50 H new ATOM 517 N LEU A 59 -3.324 -8.418 -1.199 1.00 12.50 N ATOM 518 CA LEU A 59 -3.195 -8.743 0.229 1.00 12.50 C ATOM 519 C LEU A 59 -4.530 -8.615 0.961 1.00 12.50 C ATOM 520 O LEU A 59 -5.542 -8.211 0.387 1.00 12.50 O ATOM 521 CB LEU A 59 -2.132 -7.871 0.940 1.00 12.50 C ATOM 522 CG LEU A 59 -2.112 -6.407 0.439 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.439 -5.992 -0.195 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.847 -5.475 1.622 1.00 12.50 C ATOM 0 H LEU A 59 -4.277 -8.217 -1.500 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.866 -9.782 0.268 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.323 -7.879 2.013 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.148 -8.314 0.789 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.329 -6.335 -0.316 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.374 -4.957 -0.530 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.652 -6.637 -1.047 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.238 -6.086 0.540 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.832 -4.442 1.275 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.635 -5.597 2.365 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.885 -5.721 2.071 1.00 12.50 H new ATOM 536 N LYS A 60 -4.507 -8.988 2.240 1.00 12.50 N ATOM 537 CA LYS A 60 -5.692 -8.948 3.091 1.00 12.50 C ATOM 538 C LYS A 60 -5.307 -8.435 4.477 1.00 12.50 C ATOM 539 O LYS A 60 -4.719 -9.169 5.271 1.00 12.50 O ATOM 540 CB LYS A 60 -6.271 -10.362 3.206 1.00 50.00 C ATOM 541 CG LYS A 60 -7.700 -10.312 3.760 1.00 50.00 C ATOM 542 CD LYS A 60 -8.131 -11.717 4.202 1.00 50.00 C ATOM 543 CE LYS A 60 -9.613 -11.711 4.604 1.00 50.00 C ATOM 544 NZ LYS A 60 -9.923 -10.473 5.375 1.00 50.00 N ATOM 0 H LYS A 60 -3.668 -9.325 2.713 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.437 -8.281 2.657 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.270 -10.843 2.228 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -5.642 -10.967 3.859 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.750 -9.623 4.603 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -8.383 -9.934 2.999 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.969 -12.428 3.392 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.519 -12.046 5.042 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -10.241 -11.763 3.714 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -9.839 -12.591 5.206 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -10.745 -10.643 5.989 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -9.103 -10.213 5.959 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -10.138 -9.698 4.716 1.00 50.00 H new ATOM 558 N GLN A 61 -5.633 -7.174 4.754 1.00 12.50 N ATOM 559 CA GLN A 61 -5.310 -6.563 6.048 1.00 12.50 C ATOM 560 C GLN A 61 -3.795 -6.404 6.201 1.00 12.50 C ATOM 561 O GLN A 61 -3.115 -7.339 6.622 1.00 12.50 O ATOM 562 CB GLN A 61 -5.862 -7.412 7.201 1.00 25.00 C ATOM 563 CG GLN A 61 -7.281 -7.880 6.859 1.00 25.00 C ATOM 564 CD GLN A 61 -8.075 -8.157 8.133 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.615 -7.860 9.235 1.00 50.00 O ATOM 566 NE2 GLN A 61 -9.252 -8.712 8.044 1.00 50.00 N ATOM 0 H GLN A 61 -6.119 -6.555 4.105 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.776 -5.578 6.083 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.216 -8.273 7.374 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.872 -6.830 8.123 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.788 -7.119 6.266 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.235 -8.782 6.249 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -9.632 -8.958 7.130 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.792 -8.900 8.888 1.00 50.00 H new ATOM 575 N ALA A 62 -3.287 -5.215 5.840 1.00 12.50 N ATOM 576 CA ALA A 62 -1.848 -4.912 5.917 1.00 12.50 C ATOM 577 C ALA A 62 -1.110 -5.921 6.801 1.00 12.50 C ATOM 578 O ALA A 62 -1.034 -5.750 8.020 1.00 12.50 O ATOM 579 CB ALA A 62 -1.625 -3.492 6.460 1.00 50.00 C ATOM 0 H ALA A 62 -3.855 -4.443 5.490 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.445 -4.980 4.906 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.556 -3.285 6.510 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.104 -2.770 5.798 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.057 -3.412 7.457 1.00 50.00 H new ATOM 585 N PRO A 63 -0.582 -6.972 6.213 1.00 16.66 N ATOM 586 CA PRO A 63 0.151 -8.040 6.958 1.00 16.66 C ATOM 587 C PRO A 63 1.302 -7.483 7.792 1.00 16.66 C ATOM 588 O PRO A 63 1.925 -6.487 7.422 1.00 16.66 O ATOM 589 CB PRO A 63 0.677 -8.983 5.863 1.00 16.66 C ATOM 590 CG PRO A 63 0.518 -8.249 4.572 1.00 16.66 C ATOM 591 CD PRO A 63 -0.625 -7.260 4.771 1.00 16.66 C ATOM 0 HA PRO A 63 -0.501 -8.542 7.673 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.722 -9.240 6.039 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.116 -9.918 5.851 1.00 16.66 H new ATOM 0 HG2 PRO A 63 1.438 -7.729 4.306 1.00 16.66 H new ATOM 0 HG3 PRO A 63 0.296 -8.940 3.759 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.483 -6.357 4.177 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.583 -7.688 4.476 1.00 16.66 H new ATOM 599 N LYS A 64 1.568 -8.139 8.923 1.00 25.00 N ATOM 600 CA LYS A 64 2.639 -7.718 9.827 1.00 25.00 C ATOM 601 C LYS A 64 2.412 -6.281 10.287 1.00 25.00 C ATOM 602 O LYS A 64 3.322 -5.631 10.807 1.00 25.00 O ATOM 603 CB LYS A 64 4.002 -7.830 9.131 1.00 25.00 C ATOM 604 CG LYS A 64 4.226 -9.270 8.671 1.00 25.00 C ATOM 605 CD LYS A 64 5.580 -9.377 7.968 1.00 25.00 C ATOM 606 CE LYS A 64 5.785 -10.813 7.484 1.00 25.00 C ATOM 607 NZ LYS A 64 6.804 -10.831 6.398 1.00 25.00 N ATOM 0 H LYS A 64 1.056 -8.964 9.235 1.00 25.00 H new ATOM 0 HA LYS A 64 2.630 -8.375 10.697 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.042 -7.154 8.277 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.796 -7.528 9.814 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.194 -9.945 9.526 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.428 -9.575 7.994 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.621 -8.687 7.125 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.381 -9.093 8.651 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.109 -11.444 8.312 1.00 25.00 H new ATOM 0 HE3 LYS A 64 4.843 -11.223 7.120 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 6.943 -11.808 6.069 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 6.477 -10.242 5.606 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 7.704 -10.456 6.760 1.00 25.00 H new ATOM 621 N GLY A 65 1.190 -5.795 10.084 1.00 25.00 N ATOM 622 CA GLY A 65 0.835 -4.434 10.469 1.00 25.00 C ATOM 623 C GLY A 65 1.350 -3.427 9.445 1.00 25.00 C ATOM 624 O GLY A 65 0.893 -2.284 9.403 1.00 25.00 O ATOM 0 H GLY A 65 0.430 -6.324 9.655 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.248 -4.347 10.557 1.00 25.00 H new ATOM 0 HA3 GLY A 65 1.254 -4.208 11.450 1.00 25.00 H new ATOM 628 N LYS A 66 2.311 -3.858 8.627 1.00 12.50 N ATOM 629 CA LYS A 66 2.891 -2.982 7.613 1.00 12.50 C ATOM 630 C LYS A 66 2.985 -3.679 6.257 1.00 12.50 C ATOM 631 O LYS A 66 3.649 -4.708 6.122 1.00 12.50 O ATOM 632 CB LYS A 66 4.302 -2.554 8.038 1.00 12.50 C ATOM 633 CG LYS A 66 4.234 -1.610 9.241 1.00 12.50 C ATOM 634 CD LYS A 66 5.639 -1.069 9.529 1.00 12.50 C ATOM 635 CE LYS A 66 5.640 -0.277 10.839 1.00 12.50 C ATOM 636 NZ LYS A 66 6.355 1.010 10.627 1.00 12.50 N ATOM 0 H LYS A 66 2.700 -4.801 8.647 1.00 12.50 H new ATOM 0 HA LYS A 66 2.239 -2.114 7.519 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.895 -3.433 8.291 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.804 -2.059 7.207 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.548 -0.788 9.036 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.848 -2.138 10.113 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.349 -1.894 9.593 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.966 -0.430 8.709 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.617 -0.090 11.166 1.00 12.50 H new ATOM 0 HE3 LYS A 66 6.127 -0.853 11.626 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 6.360 1.554 11.513 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 7.334 0.819 10.332 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 5.872 1.558 9.887 1.00 12.50 H new ATOM 650 N TRP A 67 2.345 -3.085 5.254 1.00 99.99 N ATOM 651 CA TRP A 67 2.383 -3.621 3.897 1.00 99.99 C ATOM 652 C TRP A 67 3.130 -2.644 3.005 1.00 99.99 C ATOM 653 O TRP A 67 3.231 -1.459 3.320 1.00 99.99 O ATOM 654 CB TRP A 67 0.964 -3.846 3.368 1.00 99.99 C ATOM 655 CG TRP A 67 0.962 -3.921 1.868 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.814 -2.862 1.039 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.109 -5.090 1.007 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.840 -3.307 -0.269 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.027 -4.669 -0.342 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.298 -6.461 1.260 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.129 -5.570 -1.400 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.403 -7.372 0.195 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.317 -6.926 -1.132 1.00 99.99 C ATOM 0 H TRP A 67 1.794 -2.233 5.355 1.00 99.99 H new ATOM 0 HA TRP A 67 2.897 -4.582 3.900 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.558 -4.768 3.784 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.315 -3.035 3.697 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.695 -1.834 1.349 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.734 -2.700 -1.082 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.363 -6.815 2.278 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.063 -5.221 -2.420 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.551 -8.422 0.400 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.396 -7.632 -1.946 1.00 99.99 H new ATOM 674 N TYR A 68 3.660 -3.142 1.901 1.00 99.99 N ATOM 675 CA TYR A 68 4.401 -2.293 0.994 1.00 99.99 C ATOM 676 C TYR A 68 3.555 -1.921 -0.211 1.00 99.99 C ATOM 677 O TYR A 68 3.104 -2.785 -0.956 1.00 99.99 O ATOM 678 CB TYR A 68 5.683 -2.996 0.572 1.00 99.99 C ATOM 679 CG TYR A 68 6.707 -2.776 1.658 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.361 -1.543 1.761 1.00 99.99 C ATOM 681 CD2 TYR A 68 6.988 -3.797 2.574 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.295 -1.331 2.780 1.00 99.99 C ATOM 683 CE2 TYR A 68 7.925 -3.585 3.592 1.00 99.99 C ATOM 684 CZ TYR A 68 8.579 -2.352 3.694 1.00 99.99 C ATOM 685 OH TYR A 68 9.499 -2.139 4.702 1.00 99.99 O ATOM 0 H TYR A 68 3.591 -4.119 1.616 1.00 99.99 H new ATOM 0 HA TYR A 68 4.662 -1.367 1.505 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.504 -4.061 0.425 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.042 -2.599 -0.378 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.145 -0.756 1.054 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.482 -4.748 2.495 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.798 -0.379 2.862 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.143 -4.372 4.298 1.00 99.99 H new ATOM 0 HH TYR A 68 9.578 -2.948 5.249 1.00 99.99 H new ATOM 695 N CYS A 69 3.340 -0.618 -0.360 1.00 99.99 N ATOM 696 CA CYS A 69 2.531 -0.052 -1.444 1.00 99.99 C ATOM 697 C CYS A 69 2.445 -0.949 -2.685 1.00 99.99 C ATOM 698 O CYS A 69 1.410 -0.999 -3.348 1.00 99.99 O ATOM 699 CB CYS A 69 3.101 1.311 -1.833 1.00 99.99 C ATOM 700 SG CYS A 69 4.847 1.485 -1.272 1.00 99.99 S ATOM 0 H CYS A 69 3.724 0.085 0.272 1.00 99.99 H new ATOM 0 HA CYS A 69 1.514 0.040 -1.064 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.049 1.435 -2.915 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.494 2.102 -1.392 1.00 99.99 H new ATOM 0 HG CYS A 69 5.553 2.034 -2.215 1.00 99.99 H new ATOM 705 N SER A 70 3.521 -1.652 -2.991 1.00 99.99 N ATOM 706 CA SER A 70 3.545 -2.544 -4.148 1.00 99.99 C ATOM 707 C SER A 70 4.721 -3.499 -4.023 1.00 99.99 C ATOM 708 O SER A 70 5.620 -3.268 -3.212 1.00 99.99 O ATOM 709 CB SER A 70 3.667 -1.727 -5.440 1.00 99.99 C ATOM 710 OG SER A 70 3.364 -2.559 -6.554 1.00 99.99 O ATOM 0 H SER A 70 4.391 -1.626 -2.459 1.00 99.99 H new ATOM 0 HA SER A 70 2.617 -3.115 -4.183 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.986 -0.876 -5.411 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.676 -1.325 -5.536 1.00 99.99 H new ATOM 0 HG SER A 70 3.440 -2.039 -7.381 1.00 99.99 H new ATOM 716 N LYS A 71 4.725 -4.571 -4.818 1.00 99.99 N ATOM 717 CA LYS A 71 5.824 -5.529 -4.753 1.00 99.99 C ATOM 718 C LYS A 71 7.154 -4.785 -4.813 1.00 99.99 C ATOM 719 O LYS A 71 8.165 -5.247 -4.282 1.00 99.99 O ATOM 720 CB LYS A 71 5.738 -6.546 -5.897 1.00 99.99 C ATOM 721 CG LYS A 71 6.715 -7.694 -5.617 1.00 99.99 C ATOM 722 CD LYS A 71 6.692 -8.706 -6.766 1.00 99.99 C ATOM 723 CE LYS A 71 7.695 -9.825 -6.463 1.00 99.99 C ATOM 724 NZ LYS A 71 8.039 -10.549 -7.718 1.00 99.99 N ATOM 0 H LYS A 71 3.998 -4.792 -5.498 1.00 99.99 H new ATOM 0 HA LYS A 71 5.753 -6.074 -3.812 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.721 -6.929 -5.985 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.981 -6.067 -6.846 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.723 -7.300 -5.491 1.00 99.99 H new ATOM 0 HG3 LYS A 71 6.447 -8.188 -4.683 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.690 -9.119 -6.884 1.00 99.99 H new ATOM 0 HD3 LYS A 71 6.947 -8.215 -7.705 1.00 99.99 H new ATOM 0 HE2 LYS A 71 8.596 -9.406 -6.015 1.00 99.99 H new ATOM 0 HE3 LYS A 71 7.271 -10.519 -5.737 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 8.719 -11.307 -7.506 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 7.177 -10.962 -8.128 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 8.461 -9.884 -8.398 1.00 99.99 H new ATOM 738 N ASP A 72 7.129 -3.611 -5.443 1.00 99.99 N ATOM 739 CA ASP A 72 8.322 -2.782 -5.550 1.00 99.99 C ATOM 740 C ASP A 72 8.510 -1.979 -4.264 1.00 99.99 C ATOM 741 O ASP A 72 9.554 -2.063 -3.627 1.00 99.99 O ATOM 742 CB ASP A 72 8.197 -1.828 -6.744 1.00 99.99 C ATOM 743 CG ASP A 72 8.004 -2.612 -8.044 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.368 -3.778 -8.080 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.497 -2.031 -8.991 1.00 99.99 O ATOM 0 H ASP A 72 6.298 -3.217 -5.884 1.00 99.99 H new ATOM 0 HA ASP A 72 9.188 -3.426 -5.702 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.354 -1.154 -6.591 1.00 99.99 H new ATOM 0 HB3 ASP A 72 9.091 -1.209 -6.816 1.00 99.99 H new ATOM 750 N CYS A 73 7.477 -1.220 -3.887 1.00 12.50 N ATOM 751 CA CYS A 73 7.504 -0.409 -2.662 1.00 12.50 C ATOM 752 C CYS A 73 8.345 -1.108 -1.577 1.00 12.50 C ATOM 753 O CYS A 73 9.101 -0.459 -0.857 1.00 12.50 O ATOM 754 CB CYS A 73 6.057 -0.214 -2.189 1.00 12.50 C ATOM 755 SG CYS A 73 5.726 1.522 -1.592 1.00 12.50 S ATOM 0 H CYS A 73 6.607 -1.149 -4.414 1.00 12.50 H new ATOM 0 HA CYS A 73 7.962 0.560 -2.859 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.376 -0.449 -3.007 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.843 -0.918 -1.385 1.00 12.50 H new ATOM 0 HG CYS A 73 5.132 1.478 -0.437 1.00 12.50 H new ATOM 760 N LYS A 74 8.228 -2.441 -1.496 1.00 12.50 N ATOM 761 CA LYS A 74 9.006 -3.227 -0.526 1.00 12.50 C ATOM 762 C LYS A 74 10.453 -3.358 -1.000 1.00 12.50 C ATOM 763 O LYS A 74 11.385 -2.931 -0.318 1.00 12.50 O ATOM 764 CB LYS A 74 8.398 -4.629 -0.364 1.00 16.66 C ATOM 765 CG LYS A 74 9.132 -5.393 0.747 1.00 16.66 C ATOM 766 CD LYS A 74 8.305 -6.613 1.172 1.00 50.00 C ATOM 767 CE LYS A 74 8.872 -7.191 2.473 1.00 50.00 C ATOM 768 NZ LYS A 74 8.020 -8.329 2.930 1.00 50.00 N ATOM 0 H LYS A 74 7.607 -2.995 -2.086 1.00 12.50 H new ATOM 0 HA LYS A 74 8.981 -2.712 0.434 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.338 -4.549 -0.123 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.471 -5.177 -1.303 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.113 -5.712 0.395 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.298 -4.739 1.603 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.263 -6.327 1.313 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.325 -7.369 0.387 1.00 50.00 H new ATOM 0 HE2 LYS A 74 9.896 -7.530 2.316 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.907 -6.418 3.241 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.407 -8.720 3.813 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 7.050 -7.992 3.096 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 8.009 -9.069 2.200 1.00 50.00 H new ATOM 782 N GLU A 75 10.624 -3.949 -2.183 1.00 12.50 N ATOM 783 CA GLU A 75 11.952 -4.137 -2.768 1.00 12.50 C ATOM 784 C GLU A 75 12.708 -2.809 -2.811 1.00 12.50 C ATOM 785 O GLU A 75 13.922 -2.766 -2.611 1.00 12.50 O ATOM 786 CB GLU A 75 11.805 -4.696 -4.188 1.00 50.00 C ATOM 787 CG GLU A 75 13.137 -5.284 -4.671 1.00 50.00 C ATOM 788 CD GLU A 75 12.972 -5.919 -6.056 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.867 -5.898 -6.579 1.00 50.00 O ATOM 790 OE2 GLU A 75 13.957 -6.417 -6.576 1.00 50.00 O ATOM 0 H GLU A 75 9.859 -4.306 -2.755 1.00 12.50 H new ATOM 0 HA GLU A 75 12.516 -4.838 -2.153 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.033 -5.465 -4.205 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.482 -3.905 -4.865 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.894 -4.501 -4.711 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.490 -6.032 -3.961 1.00 50.00 H new ATOM 797 N ILE A 76 11.970 -1.730 -3.065 1.00 16.66 N ATOM 798 CA ILE A 76 12.557 -0.396 -3.130 1.00 16.66 C ATOM 799 C ILE A 76 13.106 0.006 -1.761 1.00 16.66 C ATOM 800 O ILE A 76 14.193 0.576 -1.663 1.00 16.66 O ATOM 801 CB ILE A 76 11.495 0.620 -3.583 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.979 0.239 -4.979 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.111 2.023 -3.635 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.690 1.011 -5.283 1.00 50.00 C ATOM 0 H ILE A 76 10.964 -1.755 -3.229 1.00 16.66 H new ATOM 0 HA ILE A 76 13.375 -0.406 -3.850 1.00 16.66 H new ATOM 0 HB ILE A 76 10.667 0.613 -2.874 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.735 0.465 -5.731 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.792 -0.834 -5.028 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.356 2.740 -3.956 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.474 2.298 -2.645 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.941 2.030 -4.341 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.327 0.738 -6.274 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.933 0.763 -4.539 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.891 2.082 -5.253 1.00 50.00 H new ATOM 816 N ALA A 77 12.346 -0.302 -0.711 1.00 50.00 N ATOM 817 CA ALA A 77 12.765 0.023 0.650 1.00 50.00 C ATOM 818 C ALA A 77 14.031 -0.746 1.011 1.00 50.00 C ATOM 819 O ALA A 77 14.924 -0.215 1.670 1.00 50.00 O ATOM 820 CB ALA A 77 11.652 -0.324 1.644 1.00 50.00 C ATOM 0 H ALA A 77 11.443 -0.773 -0.776 1.00 50.00 H new ATOM 0 HA ALA A 77 12.970 1.092 0.702 1.00 50.00 H new ATOM 0 HB1 ALA A 77 11.977 -0.077 2.655 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.756 0.247 1.401 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.430 -1.390 1.584 1.00 50.00 H new ATOM 826 N ASN A 78 14.099 -1.999 0.568 1.00 50.00 N ATOM 827 CA ASN A 78 15.262 -2.835 0.842 1.00 50.00 C ATOM 828 C ASN A 78 16.423 -2.446 -0.070 1.00 50.00 C ATOM 829 O ASN A 78 17.575 -2.769 0.214 1.00 50.00 O ATOM 830 CB ASN A 78 14.909 -4.309 0.629 1.00 50.00 C ATOM 831 CG ASN A 78 13.966 -4.782 1.731 1.00 50.00 C ATOM 832 OD1 ASN A 78 12.837 -5.190 1.451 1.00 50.00 O ATOM 833 ND2 ASN A 78 14.361 -4.750 2.975 1.00 50.00 N ATOM 0 H ASN A 78 13.368 -2.454 0.022 1.00 50.00 H new ATOM 0 HA ASN A 78 15.562 -2.684 1.879 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.439 -4.442 -0.346 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.816 -4.913 0.631 1.00 50.00 H new ATOM 0 HD21 ASN A 78 13.735 -5.063 3.717 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.296 -4.412 3.205 1.00 50.00 H new