USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 372 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: B 28 LYS NZ :NH3+ -143:sc= -2.82! (180deg=-6.59!) USER MOD Set 1.2: B 29 THR OG1 : rot 67:sc= 1.93 USER MOD Set 2.1: A 15 GLN :FLIP amide:sc= -1.43 X(o=-3.2,f=-2.9) USER MOD Set 2.2: A 18 ASN :FLIP amide:sc= -1.44 F(o=-4.5!,f=-2.9) USER MOD Single : A 1 GLY N :NH3+ -168:sc= -0.121 (180deg=-0.877!) USER MOD Single : A 5 GLN : amide:sc= -0.438 X(o=-0.44,f=-0.23) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.168 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -4.36! C(o=-4.4!,f=-5.9!) USER MOD Single : B 1 PHE N :NH3+ -162:sc= -0.846! (180deg=-1.61!) USER MOD Single : B 3 ASN : amide:sc= -0.822 K(o=-0.82,f=-8.6!) USER MOD Single : B 4 GLN : amide:sc= 0.358 X(o=0.36,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -16.2! C(o=-16!,f=-18!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0744 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -0.917 F(o=-6.4!,f=-0.92) USER MOD Single : B 16 TYR OH : rot -92:sc= 0.96 USER MOD Single : B 25 TYR OH : rot 180:sc= -0.538 USER MOD Single : B 26 THR OG1 : rot 67:sc= 0.656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.715 -5.395 -8.780 1.00 1.98 N ATOM 2 CA GLY A 1 5.541 -4.975 -7.611 1.00 0.76 C ATOM 3 C GLY A 1 4.813 -4.195 -6.486 1.00 0.87 C ATOM 4 O GLY A 1 5.410 -3.373 -5.826 1.00 1.07 O ATOM 0 H1 GLY A 1 5.251 -6.073 -9.359 1.00 1.98 H new ATOM 0 H2 GLY A 1 3.840 -5.844 -8.443 1.00 1.98 H new ATOM 0 H3 GLY A 1 4.477 -4.561 -9.355 1.00 1.98 H new ATOM 0 HA2 GLY A 1 5.987 -5.867 -7.172 1.00 0.76 H new ATOM 0 HA3 GLY A 1 6.360 -4.357 -7.978 1.00 0.76 H new ATOM 10 N ILE A 2 3.550 -4.434 -6.236 1.00 1.13 N ATOM 11 CA ILE A 2 2.822 -3.673 -5.152 1.00 1.20 C ATOM 12 C ILE A 2 3.405 -3.932 -3.745 1.00 1.12 C ATOM 13 O ILE A 2 3.871 -3.048 -3.038 1.00 1.08 O ATOM 14 CB ILE A 2 1.291 -4.091 -5.313 1.00 1.45 C ATOM 15 CG1 ILE A 2 0.290 -3.362 -4.371 1.00 1.71 C ATOM 16 CG2 ILE A 2 1.027 -5.605 -5.182 1.00 1.62 C ATOM 17 CD1 ILE A 2 0.618 -3.456 -2.855 1.00 3.12 C ATOM 0 H ILE A 2 2.984 -5.122 -6.732 1.00 1.13 H new ATOM 0 HA ILE A 2 2.938 -2.595 -5.259 1.00 1.20 H new ATOM 0 HB ILE A 2 1.103 -3.766 -6.336 1.00 1.45 H new ATOM 0 HG12 ILE A 2 0.251 -2.310 -4.653 1.00 1.71 H new ATOM 0 HG13 ILE A 2 -0.706 -3.774 -4.537 1.00 1.71 H new ATOM 0 HG21 ILE A 2 -0.038 -5.801 -5.304 1.00 1.62 H new ATOM 0 HG22 ILE A 2 1.585 -6.139 -5.951 1.00 1.62 H new ATOM 0 HG23 ILE A 2 1.348 -5.946 -4.198 1.00 1.62 H new ATOM 0 HD11 ILE A 2 -0.138 -2.916 -2.285 1.00 3.12 H new ATOM 0 HD12 ILE A 2 0.626 -4.502 -2.549 1.00 3.12 H new ATOM 0 HD13 ILE A 2 1.597 -3.016 -2.667 1.00 3.12 H new ATOM 29 N VAL A 3 3.367 -5.176 -3.375 1.00 1.11 N ATOM 30 CA VAL A 3 3.896 -5.551 -2.033 1.00 1.14 C ATOM 31 C VAL A 3 5.300 -5.037 -1.777 1.00 1.06 C ATOM 32 O VAL A 3 5.461 -4.246 -0.871 1.00 1.10 O ATOM 33 CB VAL A 3 3.826 -7.089 -1.907 1.00 1.25 C ATOM 34 CG1 VAL A 3 4.478 -7.552 -0.590 1.00 2.64 C ATOM 35 CG2 VAL A 3 2.357 -7.521 -1.821 1.00 1.35 C ATOM 0 H VAL A 3 2.998 -5.945 -3.934 1.00 1.11 H new ATOM 0 HA VAL A 3 3.280 -5.076 -1.270 1.00 1.14 H new ATOM 0 HB VAL A 3 4.335 -7.519 -2.770 1.00 1.25 H new ATOM 0 HG11 VAL A 3 4.420 -8.638 -0.517 1.00 2.64 H new ATOM 0 HG12 VAL A 3 5.523 -7.243 -0.573 1.00 2.64 H new ATOM 0 HG13 VAL A 3 3.953 -7.103 0.253 1.00 2.64 H new ATOM 0 HG21 VAL A 3 2.301 -8.606 -1.732 1.00 1.35 H new ATOM 0 HG22 VAL A 3 1.893 -7.061 -0.949 1.00 1.35 H new ATOM 0 HG23 VAL A 3 1.831 -7.203 -2.721 1.00 1.35 H new ATOM 45 N GLU A 4 6.302 -5.427 -2.512 1.00 1.07 N ATOM 46 CA GLU A 4 7.620 -4.857 -2.174 1.00 1.31 C ATOM 47 C GLU A 4 7.514 -3.315 -2.364 1.00 1.12 C ATOM 48 O GLU A 4 8.209 -2.584 -1.685 1.00 1.23 O ATOM 49 CB GLU A 4 8.729 -5.497 -3.076 1.00 1.57 C ATOM 50 CG GLU A 4 8.882 -4.831 -4.468 1.00 1.97 C ATOM 51 CD GLU A 4 7.753 -5.076 -5.423 1.00 1.82 C ATOM 52 OE1 GLU A 4 6.780 -5.735 -5.091 1.00 2.10 O ATOM 53 OE2 GLU A 4 7.949 -4.554 -6.499 1.00 1.92 O ATOM 0 H GLU A 4 6.267 -6.083 -3.293 1.00 1.07 H new ATOM 0 HA GLU A 4 7.902 -5.074 -1.144 1.00 1.31 H new ATOM 0 HB2 GLU A 4 9.684 -5.441 -2.553 1.00 1.57 H new ATOM 0 HB3 GLU A 4 8.503 -6.554 -3.215 1.00 1.57 H new ATOM 0 HG2 GLU A 4 8.991 -3.756 -4.328 1.00 1.97 H new ATOM 0 HG3 GLU A 4 9.806 -5.188 -4.924 1.00 1.97 H new ATOM 60 N GLN A 5 6.673 -2.813 -3.255 1.00 1.01 N ATOM 61 CA GLN A 5 6.584 -1.315 -3.408 1.00 1.06 C ATOM 62 C GLN A 5 6.454 -0.626 -2.025 1.00 1.04 C ATOM 63 O GLN A 5 7.170 0.292 -1.661 1.00 1.19 O ATOM 64 CB GLN A 5 5.335 -0.860 -4.215 1.00 1.35 C ATOM 65 CG GLN A 5 5.711 0.420 -5.025 1.00 1.22 C ATOM 66 CD GLN A 5 6.700 0.117 -6.136 1.00 0.65 C ATOM 67 OE1 GLN A 5 7.250 0.997 -6.749 1.00 0.75 O ATOM 68 NE2 GLN A 5 6.978 -1.092 -6.463 1.00 2.00 N ATOM 0 H GLN A 5 6.063 -3.358 -3.864 1.00 1.01 H new ATOM 0 HA GLN A 5 7.497 -1.032 -3.931 1.00 1.06 H new ATOM 0 HB2 GLN A 5 5.009 -1.653 -4.888 1.00 1.35 H new ATOM 0 HB3 GLN A 5 4.504 -0.652 -3.542 1.00 1.35 H new ATOM 0 HG2 GLN A 5 4.809 0.858 -5.452 1.00 1.22 H new ATOM 0 HG3 GLN A 5 6.138 1.163 -4.352 1.00 1.22 H new ATOM 0 HE21 GLN A 5 6.536 -1.868 -5.971 1.00 2.00 H new ATOM 0 HE22 GLN A 5 7.641 -1.277 -7.215 1.00 2.00 H new ATOM 77 N CYS A 6 5.490 -1.145 -1.316 1.00 1.00 N ATOM 78 CA CYS A 6 5.175 -0.631 0.066 1.00 1.02 C ATOM 79 C CYS A 6 5.847 -1.332 1.276 1.00 1.09 C ATOM 80 O CYS A 6 5.939 -0.750 2.335 1.00 1.19 O ATOM 81 CB CYS A 6 3.641 -0.651 0.127 1.00 1.03 C ATOM 82 SG CYS A 6 2.817 0.627 -0.857 1.00 0.59 S ATOM 0 H CYS A 6 4.895 -1.912 -1.631 1.00 1.00 H new ATOM 0 HA CYS A 6 5.614 0.360 0.185 1.00 1.02 H new ATOM 0 HB2 CYS A 6 3.292 -1.628 -0.209 1.00 1.03 H new ATOM 0 HB3 CYS A 6 3.333 -0.542 1.167 1.00 1.03 H new ATOM 87 N CYS A 7 6.288 -2.538 1.086 1.00 1.03 N ATOM 88 CA CYS A 7 6.971 -3.356 2.124 1.00 1.00 C ATOM 89 C CYS A 7 8.525 -3.221 1.955 1.00 0.76 C ATOM 90 O CYS A 7 9.327 -3.684 2.739 1.00 0.79 O ATOM 91 CB CYS A 7 6.442 -4.813 1.909 1.00 1.11 C ATOM 92 SG CYS A 7 6.286 -6.048 3.230 1.00 1.85 S ATOM 0 H CYS A 7 6.196 -3.021 0.192 1.00 1.03 H new ATOM 0 HA CYS A 7 6.762 -3.036 3.145 1.00 1.00 H new ATOM 0 HB2 CYS A 7 5.450 -4.713 1.468 1.00 1.11 H new ATOM 0 HB3 CYS A 7 7.084 -5.260 1.150 1.00 1.11 H new ATOM 97 N THR A 8 8.924 -2.568 0.893 1.00 1.08 N ATOM 98 CA THR A 8 10.401 -2.353 0.586 1.00 0.83 C ATOM 99 C THR A 8 10.777 -1.035 -0.120 1.00 0.66 C ATOM 100 O THR A 8 11.581 -0.269 0.367 1.00 0.81 O ATOM 101 CB THR A 8 10.939 -3.495 -0.291 1.00 0.80 C ATOM 102 OG1 THR A 8 10.790 -4.676 0.474 1.00 1.25 O ATOM 103 CG2 THR A 8 12.453 -3.449 -0.349 1.00 0.61 C ATOM 0 H THR A 8 8.290 -2.162 0.205 1.00 1.08 H new ATOM 0 HA THR A 8 10.851 -2.318 1.578 1.00 0.83 H new ATOM 0 HB THR A 8 10.447 -3.439 -1.262 1.00 0.80 H new ATOM 0 HG1 THR A 8 11.118 -5.443 -0.041 1.00 1.25 H new ATOM 0 HG21 THR A 8 12.818 -4.264 -0.974 1.00 0.61 H new ATOM 0 HG22 THR A 8 12.772 -2.497 -0.772 1.00 0.61 H new ATOM 0 HG23 THR A 8 12.859 -3.553 0.657 1.00 0.61 H new ATOM 111 N SER A 9 10.196 -0.762 -1.257 1.00 0.42 N ATOM 112 CA SER A 9 10.505 0.491 -2.016 1.00 0.40 C ATOM 113 C SER A 9 9.810 1.758 -1.535 1.00 0.55 C ATOM 114 O SER A 9 9.191 2.505 -2.268 1.00 1.31 O ATOM 115 CB SER A 9 10.137 0.382 -3.472 1.00 0.44 C ATOM 116 OG SER A 9 10.801 -0.806 -3.899 1.00 0.21 O ATOM 0 H SER A 9 9.505 -1.366 -1.703 1.00 0.42 H new ATOM 0 HA SER A 9 11.578 0.583 -1.845 1.00 0.40 H new ATOM 0 HB2 SER A 9 9.058 0.309 -3.608 1.00 0.44 H new ATOM 0 HB3 SER A 9 10.471 1.253 -4.036 1.00 0.44 H new ATOM 0 HG SER A 9 10.615 -0.961 -4.849 1.00 0.21 H new ATOM 122 N ILE A 10 9.950 1.955 -0.274 1.00 0.35 N ATOM 123 CA ILE A 10 9.376 3.129 0.441 1.00 0.50 C ATOM 124 C ILE A 10 8.031 3.844 0.010 1.00 0.83 C ATOM 125 O ILE A 10 7.738 4.916 0.511 1.00 2.02 O ATOM 126 CB ILE A 10 10.643 3.998 0.457 1.00 0.72 C ATOM 127 CG1 ILE A 10 10.982 4.384 1.877 1.00 0.74 C ATOM 128 CG2 ILE A 10 10.498 5.154 -0.467 1.00 1.10 C ATOM 129 CD1 ILE A 10 11.491 3.091 2.619 1.00 1.02 C ATOM 0 H ILE A 10 10.467 1.320 0.334 1.00 0.35 H new ATOM 0 HA ILE A 10 8.917 2.837 1.386 1.00 0.50 H new ATOM 0 HB ILE A 10 11.493 3.428 0.081 1.00 0.72 H new ATOM 0 HG12 ILE A 10 11.749 5.158 1.890 1.00 0.74 H new ATOM 0 HG13 ILE A 10 10.107 4.794 2.381 1.00 0.74 H new ATOM 0 HG21 ILE A 10 11.406 5.757 -0.441 1.00 1.10 H new ATOM 0 HG22 ILE A 10 10.333 4.791 -1.481 1.00 1.10 H new ATOM 0 HG23 ILE A 10 9.649 5.763 -0.157 1.00 1.10 H new ATOM 0 HD11 ILE A 10 11.744 3.339 3.650 1.00 1.02 H new ATOM 0 HD12 ILE A 10 10.707 2.334 2.610 1.00 1.02 H new ATOM 0 HD13 ILE A 10 12.375 2.704 2.111 1.00 1.02 H new ATOM 141 N CYS A 11 7.242 3.255 -0.853 1.00 0.78 N ATOM 142 CA CYS A 11 5.918 3.804 -1.376 1.00 1.02 C ATOM 143 C CYS A 11 5.439 5.296 -1.236 1.00 1.43 C ATOM 144 O CYS A 11 6.181 6.227 -0.975 1.00 2.05 O ATOM 145 CB CYS A 11 4.844 2.860 -0.781 1.00 0.88 C ATOM 146 SG CYS A 11 4.342 1.498 -1.852 1.00 1.71 S ATOM 0 H CYS A 11 7.470 2.345 -1.254 1.00 0.78 H new ATOM 0 HA CYS A 11 6.090 3.832 -2.452 1.00 1.02 H new ATOM 0 HB2 CYS A 11 5.224 2.446 0.153 1.00 0.88 H new ATOM 0 HB3 CYS A 11 3.962 3.450 -0.532 1.00 0.88 H new ATOM 151 N SER A 12 4.163 5.520 -1.436 1.00 1.16 N ATOM 152 CA SER A 12 3.559 6.876 -1.333 1.00 1.49 C ATOM 153 C SER A 12 2.027 6.824 -1.475 1.00 1.03 C ATOM 154 O SER A 12 1.422 5.813 -1.776 1.00 0.64 O ATOM 155 CB SER A 12 4.131 7.808 -2.435 1.00 2.10 C ATOM 156 OG SER A 12 3.694 9.091 -1.982 1.00 2.08 O ATOM 0 H SER A 12 3.495 4.787 -1.675 1.00 1.16 H new ATOM 0 HA SER A 12 3.809 7.266 -0.346 1.00 1.49 H new ATOM 0 HB2 SER A 12 5.217 7.745 -2.502 1.00 2.10 H new ATOM 0 HB3 SER A 12 3.737 7.566 -3.422 1.00 2.10 H new ATOM 0 HG SER A 12 4.001 9.781 -2.607 1.00 2.08 H new ATOM 162 N LEU A 13 1.460 7.956 -1.243 1.00 1.13 N ATOM 163 CA LEU A 13 -0.016 8.188 -1.323 1.00 0.77 C ATOM 164 C LEU A 13 -0.441 7.642 -2.704 1.00 0.67 C ATOM 165 O LEU A 13 -1.170 6.682 -2.841 1.00 0.48 O ATOM 166 CB LEU A 13 -0.265 9.722 -1.173 1.00 0.91 C ATOM 167 CG LEU A 13 0.341 10.285 0.131 1.00 0.75 C ATOM 168 CD1 LEU A 13 0.106 11.792 0.134 1.00 1.63 C ATOM 169 CD2 LEU A 13 -0.413 9.718 1.333 1.00 0.70 C ATOM 0 H LEU A 13 1.985 8.791 -0.983 1.00 1.13 H new ATOM 0 HA LEU A 13 -0.594 7.692 -0.543 1.00 0.77 H new ATOM 0 HB2 LEU A 13 0.166 10.244 -2.027 1.00 0.91 H new ATOM 0 HB3 LEU A 13 -1.337 9.918 -1.188 1.00 0.91 H new ATOM 0 HG LEU A 13 1.399 10.028 0.188 1.00 0.75 H new ATOM 0 HD11 LEU A 13 0.523 12.223 1.044 1.00 1.63 H new ATOM 0 HD12 LEU A 13 0.591 12.238 -0.734 1.00 1.63 H new ATOM 0 HD13 LEU A 13 -0.964 11.993 0.094 1.00 1.63 H new ATOM 0 HD21 LEU A 13 0.016 10.116 2.252 1.00 0.70 H new ATOM 0 HD22 LEU A 13 -1.464 10.001 1.270 1.00 0.70 H new ATOM 0 HD23 LEU A 13 -0.330 8.631 1.335 1.00 0.70 H new ATOM 181 N TYR A 14 0.106 8.311 -3.683 1.00 0.88 N ATOM 182 CA TYR A 14 -0.100 8.016 -5.143 1.00 0.92 C ATOM 183 C TYR A 14 -0.114 6.496 -5.353 1.00 0.80 C ATOM 184 O TYR A 14 -0.787 5.950 -6.199 1.00 0.79 O ATOM 185 CB TYR A 14 1.057 8.725 -5.898 1.00 1.09 C ATOM 186 CG TYR A 14 1.126 10.223 -5.532 1.00 1.46 C ATOM 187 CD1 TYR A 14 0.064 10.890 -4.940 1.00 2.82 C ATOM 188 CD2 TYR A 14 2.279 10.934 -5.798 1.00 1.91 C ATOM 189 CE1 TYR A 14 0.160 12.226 -4.622 1.00 3.26 C ATOM 190 CE2 TYR A 14 2.362 12.278 -5.474 1.00 2.28 C ATOM 191 CZ TYR A 14 1.307 12.923 -4.889 1.00 2.54 C ATOM 192 OH TYR A 14 1.404 14.255 -4.574 1.00 3.15 O ATOM 0 H TYR A 14 0.729 9.103 -3.522 1.00 0.88 H new ATOM 0 HA TYR A 14 -1.053 8.385 -5.523 1.00 0.92 H new ATOM 0 HB2 TYR A 14 2.004 8.244 -5.653 1.00 1.09 H new ATOM 0 HB3 TYR A 14 0.914 8.617 -6.973 1.00 1.09 H new ATOM 0 HD1 TYR A 14 -0.849 10.355 -4.726 1.00 2.82 H new ATOM 0 HD2 TYR A 14 3.120 10.440 -6.261 1.00 1.91 H new ATOM 0 HE1 TYR A 14 -0.676 12.728 -4.158 1.00 3.26 H new ATOM 0 HE2 TYR A 14 3.270 12.823 -5.686 1.00 2.28 H new ATOM 0 HH TYR A 14 2.288 14.589 -4.833 1.00 3.15 H new ATOM 202 N GLN A 15 0.686 5.857 -4.543 1.00 0.71 N ATOM 203 CA GLN A 15 0.795 4.377 -4.589 1.00 0.58 C ATOM 204 C GLN A 15 -0.546 3.837 -4.084 1.00 0.43 C ATOM 205 O GLN A 15 -1.292 3.252 -4.838 1.00 0.43 O ATOM 206 CB GLN A 15 1.929 3.944 -3.668 1.00 0.58 C ATOM 207 CG GLN A 15 2.646 2.777 -4.353 1.00 0.76 C ATOM 208 CD GLN A 15 3.717 3.378 -5.206 1.00 1.10 C ATOM 209 OE1 GLN A 15 4.923 3.272 -4.801 1.00 1.90 O flip ATOM 210 NE2 GLN A 15 3.478 3.962 -6.235 1.00 0.86 N flip ATOM 0 H GLN A 15 1.275 6.307 -3.843 1.00 0.71 H new ATOM 0 HA GLN A 15 1.008 4.003 -5.591 1.00 0.58 H new ATOM 0 HB2 GLN A 15 2.619 4.770 -3.492 1.00 0.58 H new ATOM 0 HB3 GLN A 15 1.541 3.640 -2.696 1.00 0.58 H new ATOM 0 HG2 GLN A 15 3.073 2.098 -3.615 1.00 0.76 H new ATOM 0 HG3 GLN A 15 1.950 2.195 -4.957 1.00 0.76 H new ATOM 0 HE21 GLN A 15 2.515 4.048 -6.561 1.00 0.86 H new ATOM 0 HE22 GLN A 15 4.239 4.369 -6.779 1.00 0.86 H new ATOM 219 N LEU A 16 -0.792 4.061 -2.811 1.00 0.33 N ATOM 220 CA LEU A 16 -2.068 3.607 -2.156 1.00 0.13 C ATOM 221 C LEU A 16 -3.223 3.717 -3.194 1.00 0.28 C ATOM 222 O LEU A 16 -4.041 2.839 -3.339 1.00 0.43 O ATOM 223 CB LEU A 16 -2.335 4.497 -0.895 1.00 0.19 C ATOM 224 CG LEU A 16 -1.112 4.393 0.024 1.00 0.61 C ATOM 225 CD1 LEU A 16 -1.256 5.396 1.163 1.00 0.83 C ATOM 226 CD2 LEU A 16 -0.979 3.028 0.672 1.00 1.03 C ATOM 0 H LEU A 16 -0.150 4.549 -2.186 1.00 0.33 H new ATOM 0 HA LEU A 16 -1.997 2.570 -1.828 1.00 0.13 H new ATOM 0 HB2 LEU A 16 -2.505 5.533 -1.188 1.00 0.19 H new ATOM 0 HB3 LEU A 16 -3.232 4.162 -0.375 1.00 0.19 H new ATOM 0 HG LEU A 16 -0.239 4.582 -0.600 1.00 0.61 H new ATOM 0 HD11 LEU A 16 -0.389 5.327 1.820 1.00 0.83 H new ATOM 0 HD12 LEU A 16 -1.322 6.404 0.754 1.00 0.83 H new ATOM 0 HD13 LEU A 16 -2.160 5.175 1.730 1.00 0.83 H new ATOM 0 HD21 LEU A 16 -0.096 3.013 1.311 1.00 1.03 H new ATOM 0 HD22 LEU A 16 -1.865 2.822 1.273 1.00 1.03 H new ATOM 0 HD23 LEU A 16 -0.880 2.266 -0.101 1.00 1.03 H new ATOM 238 N GLU A 17 -3.198 4.838 -3.868 1.00 0.42 N ATOM 239 CA GLU A 17 -4.161 5.222 -4.940 1.00 0.52 C ATOM 240 C GLU A 17 -4.005 4.267 -6.180 1.00 0.56 C ATOM 241 O GLU A 17 -4.921 3.579 -6.579 1.00 0.60 O ATOM 242 CB GLU A 17 -3.852 6.710 -5.295 1.00 0.63 C ATOM 243 CG GLU A 17 -3.883 7.628 -3.999 1.00 0.27 C ATOM 244 CD GLU A 17 -3.190 8.982 -4.180 1.00 0.59 C ATOM 245 OE1 GLU A 17 -3.122 9.454 -5.298 1.00 1.16 O ATOM 246 OE2 GLU A 17 -2.754 9.483 -3.161 1.00 1.36 O ATOM 0 H GLU A 17 -2.491 5.554 -3.700 1.00 0.42 H new ATOM 0 HA GLU A 17 -5.196 5.124 -4.614 1.00 0.52 H new ATOM 0 HB2 GLU A 17 -2.873 6.778 -5.769 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -4.582 7.073 -6.019 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -4.920 7.798 -3.711 1.00 0.27 H new ATOM 0 HG3 GLU A 17 -3.407 7.094 -3.176 1.00 0.27 H new ATOM 253 N ASN A 18 -2.863 4.203 -6.814 1.00 0.64 N ATOM 254 CA ASN A 18 -2.717 3.275 -7.996 1.00 0.80 C ATOM 255 C ASN A 18 -2.713 1.763 -7.581 1.00 0.75 C ATOM 256 O ASN A 18 -2.657 0.865 -8.399 1.00 0.88 O ATOM 257 CB ASN A 18 -1.392 3.678 -8.751 1.00 0.95 C ATOM 258 CG ASN A 18 -0.082 3.457 -8.007 1.00 2.13 C ATOM 259 OD1 ASN A 18 0.713 4.444 -7.801 1.00 3.63 O flip ATOM 260 ND2 ASN A 18 0.280 2.384 -7.598 1.00 2.52 N flip ATOM 0 H ASN A 18 -2.030 4.742 -6.576 1.00 0.64 H new ATOM 0 HA ASN A 18 -3.579 3.384 -8.654 1.00 0.80 H new ATOM 0 HB2 ASN A 18 -1.350 3.118 -9.685 1.00 0.95 H new ATOM 0 HB3 ASN A 18 -1.459 4.734 -9.014 1.00 0.95 H new ATOM 0 HD21 ASN A 18 -0.309 1.562 -7.732 1.00 2.52 H new ATOM 0 HD22 ASN A 18 1.176 2.297 -7.118 1.00 2.52 H new ATOM 267 N TYR A 19 -2.801 1.580 -6.296 1.00 0.64 N ATOM 268 CA TYR A 19 -2.821 0.268 -5.567 1.00 0.71 C ATOM 269 C TYR A 19 -4.081 0.238 -4.647 1.00 0.71 C ATOM 270 O TYR A 19 -4.110 -0.369 -3.594 1.00 1.25 O ATOM 271 CB TYR A 19 -1.479 0.166 -4.747 1.00 0.66 C ATOM 272 CG TYR A 19 -0.220 -0.137 -5.573 1.00 0.26 C ATOM 273 CD1 TYR A 19 -0.235 -0.508 -6.902 1.00 1.42 C ATOM 274 CD2 TYR A 19 0.999 -0.045 -4.938 1.00 0.92 C ATOM 275 CE1 TYR A 19 0.940 -0.779 -7.573 1.00 1.74 C ATOM 276 CE2 TYR A 19 2.163 -0.318 -5.617 1.00 1.05 C ATOM 277 CZ TYR A 19 2.141 -0.686 -6.933 1.00 1.17 C ATOM 278 OH TYR A 19 3.314 -0.960 -7.598 1.00 1.72 O ATOM 0 H TYR A 19 -2.867 2.370 -5.655 1.00 0.64 H new ATOM 0 HA TYR A 19 -2.883 -0.586 -6.242 1.00 0.71 H new ATOM 0 HB2 TYR A 19 -1.326 1.105 -4.216 1.00 0.66 H new ATOM 0 HB3 TYR A 19 -1.593 -0.612 -3.992 1.00 0.66 H new ATOM 0 HD1 TYR A 19 -1.178 -0.587 -7.423 1.00 1.42 H new ATOM 0 HD2 TYR A 19 1.041 0.244 -3.898 1.00 0.92 H new ATOM 0 HE1 TYR A 19 0.908 -1.067 -8.613 1.00 1.74 H new ATOM 0 HE2 TYR A 19 3.109 -0.240 -5.102 1.00 1.05 H new ATOM 0 HH TYR A 19 4.071 -0.842 -6.988 1.00 1.72 H new ATOM 288 N CYS A 20 -5.067 0.924 -5.141 1.00 0.47 N ATOM 289 CA CYS A 20 -6.425 1.102 -4.517 1.00 0.66 C ATOM 290 C CYS A 20 -7.397 0.170 -5.256 1.00 0.68 C ATOM 291 O CYS A 20 -6.985 -0.646 -6.055 1.00 0.72 O ATOM 292 CB CYS A 20 -6.839 2.573 -4.737 1.00 0.88 C ATOM 293 SG CYS A 20 -8.489 3.197 -4.342 1.00 1.03 S ATOM 0 H CYS A 20 -4.984 1.414 -6.032 1.00 0.47 H new ATOM 0 HA CYS A 20 -6.426 0.868 -3.452 1.00 0.66 H new ATOM 0 HB2 CYS A 20 -6.134 3.182 -4.171 1.00 0.88 H new ATOM 0 HB3 CYS A 20 -6.671 2.788 -5.792 1.00 0.88 H new ATOM 298 N ASN A 21 -8.645 0.360 -4.950 1.00 0.80 N ATOM 299 CA ASN A 21 -9.827 -0.340 -5.487 1.00 0.95 C ATOM 300 C ASN A 21 -9.854 -1.706 -6.266 1.00 1.27 C ATOM 301 O ASN A 21 -9.012 -2.537 -6.028 1.00 0.57 O ATOM 302 CB ASN A 21 -10.419 0.877 -6.223 1.00 1.52 C ATOM 303 CG ASN A 21 -9.736 1.243 -7.540 1.00 1.53 C ATOM 304 OD1 ASN A 21 -10.374 1.816 -8.402 1.00 1.87 O ATOM 305 ND2 ASN A 21 -8.501 0.985 -7.812 1.00 1.39 N ATOM 306 OXT ASN A 21 -10.751 -1.902 -7.069 1.00 2.36 O ATOM 0 H ASN A 21 -8.911 1.064 -4.261 1.00 0.80 H new ATOM 0 HA ASN A 21 -10.353 -0.861 -4.687 1.00 0.95 H new ATOM 0 HB2 ASN A 21 -11.473 0.683 -6.422 1.00 1.52 H new ATOM 0 HB3 ASN A 21 -10.374 1.740 -5.558 1.00 1.52 H new ATOM 0 HD21 ASN A 21 -8.109 1.260 -8.712 1.00 1.39 H new ATOM 0 HD22 ASN A 21 -7.917 0.506 -7.126 1.00 1.39 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 7.814 7.337 0.565 1.00 4.45 N ATOM 315 CA PHE B 1 7.380 8.716 0.963 1.00 3.36 C ATOM 316 C PHE B 1 8.182 9.122 2.218 1.00 2.47 C ATOM 317 O PHE B 1 8.799 10.160 2.256 1.00 2.45 O ATOM 318 CB PHE B 1 5.830 8.713 1.238 1.00 2.73 C ATOM 319 CG PHE B 1 5.408 7.724 2.341 1.00 2.38 C ATOM 320 CD1 PHE B 1 5.338 6.356 2.140 1.00 3.35 C ATOM 321 CD2 PHE B 1 5.088 8.216 3.586 1.00 1.27 C ATOM 322 CE1 PHE B 1 4.959 5.511 3.160 1.00 3.20 C ATOM 323 CE2 PHE B 1 4.711 7.370 4.607 1.00 1.44 C ATOM 324 CZ PHE B 1 4.646 6.017 4.394 1.00 2.27 C ATOM 0 H1 PHE B 1 7.534 7.156 -0.420 1.00 4.45 H new ATOM 0 H2 PHE B 1 8.848 7.260 0.651 1.00 4.45 H new ATOM 0 H3 PHE B 1 7.362 6.637 1.188 1.00 4.45 H new ATOM 0 HA PHE B 1 7.573 9.439 0.170 1.00 3.36 H new ATOM 0 HB2 PHE B 1 5.517 9.718 1.521 1.00 2.73 H new ATOM 0 HB3 PHE B 1 5.305 8.464 0.316 1.00 2.73 H new ATOM 0 HD1 PHE B 1 5.584 5.946 1.171 1.00 3.35 H new ATOM 0 HD2 PHE B 1 5.133 9.280 3.766 1.00 1.27 H new ATOM 0 HE1 PHE B 1 4.908 4.446 2.986 1.00 3.20 H new ATOM 0 HE2 PHE B 1 4.466 7.774 5.578 1.00 1.44 H new ATOM 0 HZ PHE B 1 4.350 5.355 5.194 1.00 2.27 H new ATOM 336 N VAL B 2 8.151 8.272 3.198 1.00 2.06 N ATOM 337 CA VAL B 2 8.857 8.439 4.501 1.00 1.64 C ATOM 338 C VAL B 2 9.509 7.044 4.578 1.00 1.81 C ATOM 339 O VAL B 2 9.201 6.227 3.724 1.00 1.65 O ATOM 340 CB VAL B 2 7.832 8.694 5.576 1.00 0.97 C ATOM 341 CG1 VAL B 2 8.424 8.563 6.992 1.00 2.32 C ATOM 342 CG2 VAL B 2 7.314 10.140 5.463 1.00 1.96 C ATOM 0 H VAL B 2 7.624 7.401 3.144 1.00 2.06 H new ATOM 0 HA VAL B 2 9.565 9.261 4.608 1.00 1.64 H new ATOM 0 HB VAL B 2 7.045 7.954 5.433 1.00 0.97 H new ATOM 0 HG11 VAL B 2 7.646 8.756 7.731 1.00 2.32 H new ATOM 0 HG12 VAL B 2 8.815 7.555 7.131 1.00 2.32 H new ATOM 0 HG13 VAL B 2 9.231 9.285 7.117 1.00 2.32 H new ATOM 0 HG21 VAL B 2 6.573 10.323 6.241 1.00 1.96 H new ATOM 0 HG22 VAL B 2 8.145 10.835 5.583 1.00 1.96 H new ATOM 0 HG23 VAL B 2 6.857 10.287 4.485 1.00 1.96 H new ATOM 352 N ASN B 3 10.349 6.733 5.515 1.00 2.72 N ATOM 353 CA ASN B 3 10.936 5.375 5.515 1.00 2.96 C ATOM 354 C ASN B 3 10.187 4.350 6.399 1.00 2.44 C ATOM 355 O ASN B 3 9.355 4.754 7.187 1.00 2.20 O ATOM 356 CB ASN B 3 12.409 5.621 5.913 1.00 4.04 C ATOM 357 CG ASN B 3 13.167 4.350 6.218 1.00 5.34 C ATOM 358 OD1 ASN B 3 13.028 3.344 5.573 1.00 5.82 O ATOM 359 ND2 ASN B 3 14.000 4.299 7.191 1.00 6.22 N ATOM 0 H ASN B 3 10.651 7.349 6.270 1.00 2.72 H new ATOM 0 HA ASN B 3 10.851 4.889 4.543 1.00 2.96 H new ATOM 0 HB2 ASN B 3 12.913 6.151 5.105 1.00 4.04 H new ATOM 0 HB3 ASN B 3 12.438 6.272 6.787 1.00 4.04 H new ATOM 0 HD21 ASN B 3 14.505 3.435 7.385 1.00 6.22 H new ATOM 0 HD22 ASN B 3 14.157 5.123 7.771 1.00 6.22 H new ATOM 366 N GLN B 4 10.488 3.074 6.248 1.00 2.75 N ATOM 367 CA GLN B 4 9.810 1.978 7.056 1.00 2.46 C ATOM 368 C GLN B 4 8.361 1.696 6.526 1.00 1.61 C ATOM 369 O GLN B 4 7.721 0.724 6.865 1.00 2.19 O ATOM 370 CB GLN B 4 9.909 2.455 8.550 1.00 2.98 C ATOM 371 CG GLN B 4 8.530 2.470 9.158 1.00 2.78 C ATOM 372 CD GLN B 4 8.500 3.416 10.337 1.00 3.08 C ATOM 373 OE1 GLN B 4 8.437 3.076 11.492 1.00 3.86 O ATOM 374 NE2 GLN B 4 8.555 4.669 10.066 1.00 2.59 N ATOM 0 H GLN B 4 11.187 2.733 5.588 1.00 2.75 H new ATOM 0 HA GLN B 4 10.289 1.004 6.962 1.00 2.46 H new ATOM 0 HB2 GLN B 4 10.561 1.789 9.115 1.00 2.98 H new ATOM 0 HB3 GLN B 4 10.351 3.450 8.598 1.00 2.98 H new ATOM 0 HG2 GLN B 4 7.797 2.780 8.413 1.00 2.78 H new ATOM 0 HG3 GLN B 4 8.253 1.466 9.479 1.00 2.78 H new ATOM 0 HE21 GLN B 4 8.609 4.979 9.096 1.00 2.59 H new ATOM 0 HE22 GLN B 4 8.545 5.355 10.821 1.00 2.59 H new ATOM 383 N HIS B 5 7.938 2.595 5.685 1.00 1.42 N ATOM 384 CA HIS B 5 6.603 2.619 5.013 1.00 2.60 C ATOM 385 C HIS B 5 5.462 1.629 5.362 1.00 2.19 C ATOM 386 O HIS B 5 4.846 1.775 6.401 1.00 2.36 O ATOM 387 CB HIS B 5 6.865 2.575 3.453 1.00 3.61 C ATOM 388 CG HIS B 5 7.673 1.475 2.854 1.00 2.78 C ATOM 389 ND1 HIS B 5 7.604 1.195 1.604 1.00 3.13 N ATOM 390 CD2 HIS B 5 8.581 0.603 3.355 1.00 2.27 C ATOM 391 CE1 HIS B 5 8.409 0.224 1.335 1.00 3.10 C ATOM 392 NE2 HIS B 5 9.045 -0.182 2.405 1.00 2.88 N ATOM 0 H HIS B 5 8.520 3.387 5.413 1.00 1.42 H new ATOM 0 HA HIS B 5 6.172 3.530 5.428 1.00 2.60 H new ATOM 0 HB2 HIS B 5 5.891 2.563 2.963 1.00 3.61 H new ATOM 0 HB3 HIS B 5 7.347 3.514 3.181 1.00 3.61 H new ATOM 0 HD1 HIS B 5 7.005 1.668 0.927 1.00 3.13 H new ATOM 0 HD2 HIS B 5 8.883 0.558 4.391 1.00 2.27 H new ATOM 0 HE1 HIS B 5 8.542 -0.201 0.351 1.00 3.10 H new ATOM 400 N LEU B 6 5.169 0.659 4.540 1.00 1.77 N ATOM 401 CA LEU B 6 4.054 -0.283 4.879 1.00 1.44 C ATOM 402 C LEU B 6 4.270 -1.746 4.502 1.00 1.32 C ATOM 403 O LEU B 6 3.830 -2.188 3.464 1.00 1.64 O ATOM 404 CB LEU B 6 2.717 0.179 4.214 1.00 1.32 C ATOM 405 CG LEU B 6 2.676 1.645 3.926 1.00 1.41 C ATOM 406 CD1 LEU B 6 3.290 1.881 2.545 1.00 1.08 C ATOM 407 CD2 LEU B 6 1.237 2.086 3.914 1.00 1.92 C ATOM 0 H LEU B 6 5.645 0.475 3.657 1.00 1.77 H new ATOM 0 HA LEU B 6 4.017 -0.241 5.968 1.00 1.44 H new ATOM 0 HB2 LEU B 6 2.573 -0.371 3.284 1.00 1.32 H new ATOM 0 HB3 LEU B 6 1.885 -0.079 4.869 1.00 1.32 H new ATOM 0 HG LEU B 6 3.229 2.205 4.680 1.00 1.41 H new ATOM 0 HD11 LEU B 6 3.270 2.946 2.315 1.00 1.08 H new ATOM 0 HD12 LEU B 6 4.321 1.528 2.540 1.00 1.08 H new ATOM 0 HD13 LEU B 6 2.717 1.337 1.794 1.00 1.08 H new ATOM 0 HD21 LEU B 6 1.186 3.155 3.705 1.00 1.92 H new ATOM 0 HD22 LEU B 6 0.695 1.539 3.142 1.00 1.92 H new ATOM 0 HD23 LEU B 6 0.786 1.884 4.886 1.00 1.92 H new ATOM 419 N CYS B 7 4.954 -2.471 5.326 1.00 1.94 N ATOM 420 CA CYS B 7 5.165 -3.892 5.001 1.00 1.95 C ATOM 421 C CYS B 7 3.924 -4.731 5.432 1.00 1.70 C ATOM 422 O CYS B 7 3.024 -4.243 6.080 1.00 2.44 O ATOM 423 CB CYS B 7 6.463 -4.330 5.708 1.00 2.33 C ATOM 424 SG CYS B 7 7.466 -5.513 4.779 1.00 2.12 S ATOM 0 H CYS B 7 5.371 -2.146 6.199 1.00 1.94 H new ATOM 0 HA CYS B 7 5.274 -4.052 3.928 1.00 1.95 H new ATOM 0 HB2 CYS B 7 7.066 -3.445 5.913 1.00 2.33 H new ATOM 0 HB3 CYS B 7 6.205 -4.770 6.671 1.00 2.33 H new ATOM 429 N GLY B 8 3.872 -5.977 5.074 1.00 1.03 N ATOM 430 CA GLY B 8 2.706 -6.892 5.430 1.00 0.84 C ATOM 431 C GLY B 8 1.318 -6.373 5.892 1.00 0.49 C ATOM 432 O GLY B 8 0.616 -5.622 5.229 1.00 0.33 O ATOM 0 H GLY B 8 4.604 -6.435 4.530 1.00 1.03 H new ATOM 0 HA2 GLY B 8 2.525 -7.513 4.553 1.00 0.84 H new ATOM 0 HA3 GLY B 8 3.065 -7.553 6.219 1.00 0.84 H new ATOM 436 N SER B 9 0.968 -6.865 7.054 1.00 0.55 N ATOM 437 CA SER B 9 -0.327 -6.535 7.753 1.00 0.78 C ATOM 438 C SER B 9 -0.744 -5.091 7.552 1.00 0.78 C ATOM 439 O SER B 9 -1.825 -4.808 7.078 1.00 1.08 O ATOM 440 CB SER B 9 -0.175 -6.801 9.254 1.00 0.92 C ATOM 441 OG SER B 9 0.340 -8.133 9.262 1.00 1.40 O ATOM 0 H SER B 9 1.554 -7.516 7.577 1.00 0.55 H new ATOM 0 HA SER B 9 -1.100 -7.169 7.319 1.00 0.78 H new ATOM 0 HB2 SER B 9 0.508 -6.095 9.728 1.00 0.92 H new ATOM 0 HB3 SER B 9 -1.126 -6.727 9.781 1.00 0.92 H new ATOM 0 HG SER B 9 0.484 -8.422 10.187 1.00 1.40 H new ATOM 447 N HIS B 10 0.160 -4.223 7.907 1.00 0.63 N ATOM 448 CA HIS B 10 -0.094 -2.792 7.779 1.00 0.92 C ATOM 449 C HIS B 10 -0.203 -2.470 6.303 1.00 0.78 C ATOM 450 O HIS B 10 -1.145 -1.834 5.926 1.00 1.16 O ATOM 451 CB HIS B 10 1.049 -2.016 8.500 1.00 1.16 C ATOM 452 CG HIS B 10 2.460 -2.551 8.474 1.00 1.55 C ATOM 453 ND1 HIS B 10 2.982 -3.776 8.811 1.00 1.42 N flip ATOM 454 CD2 HIS B 10 3.475 -1.852 8.115 1.00 3.29 C flip ATOM 455 CE1 HIS B 10 4.290 -3.776 8.644 1.00 3.02 C flip ATOM 456 NE2 HIS B 10 4.553 -2.567 8.211 1.00 4.27 N flip ATOM 0 H HIS B 10 1.076 -4.465 8.286 1.00 0.63 H new ATOM 0 HA HIS B 10 -1.028 -2.490 8.253 1.00 0.92 H new ATOM 0 HB2 HIS B 10 1.076 -1.012 8.077 1.00 1.16 H new ATOM 0 HB3 HIS B 10 0.761 -1.913 9.546 1.00 1.16 H new ATOM 0 HD2 HIS B 10 3.437 -0.825 7.783 1.00 3.29 H new ATOM 0 HE1 HIS B 10 4.984 -4.584 8.823 1.00 3.02 H new ATOM 0 HE2 HIS B 10 5.488 -2.231 7.979 1.00 4.27 H new ATOM 464 N LEU B 11 0.715 -2.879 5.482 1.00 0.33 N ATOM 465 CA LEU B 11 0.622 -2.588 4.007 1.00 0.29 C ATOM 466 C LEU B 11 -0.817 -2.630 3.513 1.00 0.21 C ATOM 467 O LEU B 11 -1.419 -1.650 3.081 1.00 0.23 O ATOM 468 CB LEU B 11 1.465 -3.641 3.239 1.00 0.29 C ATOM 469 CG LEU B 11 1.625 -3.215 1.778 1.00 0.30 C ATOM 470 CD1 LEU B 11 2.780 -3.995 1.221 1.00 0.39 C ATOM 471 CD2 LEU B 11 0.414 -3.677 0.948 1.00 0.19 C ATOM 0 H LEU B 11 1.540 -3.410 5.761 1.00 0.33 H new ATOM 0 HA LEU B 11 1.003 -1.582 3.828 1.00 0.29 H new ATOM 0 HB2 LEU B 11 2.444 -3.746 3.706 1.00 0.29 H new ATOM 0 HB3 LEU B 11 0.981 -4.616 3.292 1.00 0.29 H new ATOM 0 HG LEU B 11 1.745 -2.133 1.734 1.00 0.30 H new ATOM 0 HD11 LEU B 11 2.933 -3.723 0.176 1.00 0.39 H new ATOM 0 HD12 LEU B 11 3.681 -3.767 1.790 1.00 0.39 H new ATOM 0 HD13 LEU B 11 2.566 -5.062 1.291 1.00 0.39 H new ATOM 0 HD21 LEU B 11 0.543 -3.366 -0.089 1.00 0.19 H new ATOM 0 HD22 LEU B 11 0.335 -4.763 0.994 1.00 0.19 H new ATOM 0 HD23 LEU B 11 -0.495 -3.229 1.350 1.00 0.19 H new ATOM 483 N VAL B 12 -1.292 -3.840 3.644 1.00 0.26 N ATOM 484 CA VAL B 12 -2.690 -4.114 3.206 1.00 0.38 C ATOM 485 C VAL B 12 -3.661 -3.211 3.998 1.00 0.36 C ATOM 486 O VAL B 12 -4.368 -2.437 3.385 1.00 0.30 O ATOM 487 CB VAL B 12 -2.907 -5.684 3.382 1.00 0.71 C ATOM 488 CG1 VAL B 12 -1.916 -6.414 2.470 1.00 1.44 C ATOM 489 CG2 VAL B 12 -2.664 -6.215 4.793 1.00 0.73 C ATOM 0 H VAL B 12 -0.783 -4.636 4.028 1.00 0.26 H new ATOM 0 HA VAL B 12 -2.887 -3.868 2.163 1.00 0.38 H new ATOM 0 HB VAL B 12 -3.955 -5.862 3.139 1.00 0.71 H new ATOM 0 HG11 VAL B 12 -2.049 -7.491 2.576 1.00 1.44 H new ATOM 0 HG12 VAL B 12 -2.095 -6.127 1.434 1.00 1.44 H new ATOM 0 HG13 VAL B 12 -0.898 -6.145 2.750 1.00 1.44 H new ATOM 0 HG21 VAL B 12 -2.837 -7.291 4.812 1.00 0.73 H new ATOM 0 HG22 VAL B 12 -1.635 -6.007 5.088 1.00 0.73 H new ATOM 0 HG23 VAL B 12 -3.346 -5.726 5.488 1.00 0.73 H new ATOM 499 N GLU B 13 -3.668 -3.313 5.299 1.00 0.59 N ATOM 500 CA GLU B 13 -4.545 -2.500 6.210 1.00 0.79 C ATOM 501 C GLU B 13 -4.642 -1.025 5.701 1.00 0.77 C ATOM 502 O GLU B 13 -5.658 -0.420 5.421 1.00 0.80 O ATOM 503 CB GLU B 13 -3.825 -2.730 7.532 1.00 0.96 C ATOM 504 CG GLU B 13 -4.466 -2.028 8.705 1.00 0.31 C ATOM 505 CD GLU B 13 -3.508 -2.147 9.891 1.00 0.58 C ATOM 506 OE1 GLU B 13 -2.502 -1.459 9.827 1.00 1.28 O ATOM 507 OE2 GLU B 13 -3.834 -2.918 10.770 1.00 0.88 O ATOM 0 H GLU B 13 -3.066 -3.966 5.801 1.00 0.59 H new ATOM 0 HA GLU B 13 -5.600 -2.767 6.277 1.00 0.79 H new ATOM 0 HB2 GLU B 13 -3.791 -3.800 7.735 1.00 0.96 H new ATOM 0 HB3 GLU B 13 -2.793 -2.391 7.437 1.00 0.96 H new ATOM 0 HG2 GLU B 13 -4.655 -0.981 8.469 1.00 0.31 H new ATOM 0 HG3 GLU B 13 -5.429 -2.480 8.943 1.00 0.31 H new ATOM 514 N ALA B 14 -3.466 -0.522 5.600 1.00 0.76 N ATOM 515 CA ALA B 14 -3.098 0.835 5.153 1.00 0.75 C ATOM 516 C ALA B 14 -3.708 1.299 3.834 1.00 0.41 C ATOM 517 O ALA B 14 -4.612 2.118 3.852 1.00 0.51 O ATOM 518 CB ALA B 14 -1.621 0.814 5.077 1.00 0.98 C ATOM 0 H ALA B 14 -2.641 -1.072 5.842 1.00 0.76 H new ATOM 0 HA ALA B 14 -3.501 1.561 5.860 1.00 0.75 H new ATOM 0 HB1 ALA B 14 -1.260 1.789 4.750 1.00 0.98 H new ATOM 0 HB2 ALA B 14 -1.209 0.585 6.060 1.00 0.98 H new ATOM 0 HB3 ALA B 14 -1.304 0.052 4.365 1.00 0.98 H new ATOM 524 N LEU B 15 -3.241 0.792 2.707 1.00 0.24 N ATOM 525 CA LEU B 15 -3.912 1.326 1.475 1.00 0.54 C ATOM 526 C LEU B 15 -5.376 0.971 1.555 1.00 0.44 C ATOM 527 O LEU B 15 -6.210 1.749 1.158 1.00 0.39 O ATOM 528 CB LEU B 15 -3.443 0.755 0.073 1.00 0.96 C ATOM 529 CG LEU B 15 -2.235 -0.106 0.084 1.00 0.42 C ATOM 530 CD1 LEU B 15 -2.675 -1.376 0.776 1.00 0.63 C ATOM 531 CD2 LEU B 15 -2.007 -0.509 -1.360 1.00 0.69 C ATOM 0 H LEU B 15 -2.500 0.101 2.589 1.00 0.24 H new ATOM 0 HA LEU B 15 -3.658 2.386 1.487 1.00 0.54 H new ATOM 0 HB2 LEU B 15 -4.266 0.184 -0.356 1.00 0.96 H new ATOM 0 HB3 LEU B 15 -3.257 1.597 -0.594 1.00 0.96 H new ATOM 0 HG LEU B 15 -1.368 0.371 0.540 1.00 0.42 H new ATOM 0 HD11 LEU B 15 -1.837 -2.072 0.827 1.00 0.63 H new ATOM 0 HD12 LEU B 15 -3.014 -1.142 1.785 1.00 0.63 H new ATOM 0 HD13 LEU B 15 -3.491 -1.832 0.216 1.00 0.63 H new ATOM 0 HD21 LEU B 15 -1.127 -1.148 -1.425 1.00 0.69 H new ATOM 0 HD22 LEU B 15 -2.878 -1.052 -1.728 1.00 0.69 H new ATOM 0 HD23 LEU B 15 -1.853 0.383 -1.967 1.00 0.69 H new ATOM 543 N TYR B 16 -5.662 -0.188 2.073 1.00 0.54 N ATOM 544 CA TYR B 16 -7.079 -0.590 2.177 1.00 0.78 C ATOM 545 C TYR B 16 -7.995 0.515 2.795 1.00 0.61 C ATOM 546 O TYR B 16 -9.061 0.866 2.330 1.00 0.71 O ATOM 547 CB TYR B 16 -7.079 -1.865 2.979 1.00 1.08 C ATOM 548 CG TYR B 16 -8.503 -2.312 3.114 1.00 0.94 C ATOM 549 CD1 TYR B 16 -9.151 -2.869 2.045 1.00 1.65 C ATOM 550 CD2 TYR B 16 -9.151 -2.159 4.305 1.00 0.93 C ATOM 551 CE1 TYR B 16 -10.452 -3.279 2.168 1.00 1.88 C ATOM 552 CE2 TYR B 16 -10.451 -2.570 4.424 1.00 1.62 C ATOM 553 CZ TYR B 16 -11.116 -3.134 3.363 1.00 1.87 C ATOM 554 OH TYR B 16 -12.413 -3.556 3.518 1.00 2.50 O ATOM 0 H TYR B 16 -4.982 -0.863 2.423 1.00 0.54 H new ATOM 0 HA TYR B 16 -7.510 -0.743 1.188 1.00 0.78 H new ATOM 0 HB2 TYR B 16 -6.482 -2.630 2.483 1.00 1.08 H new ATOM 0 HB3 TYR B 16 -6.634 -1.701 3.960 1.00 1.08 H new ATOM 0 HD1 TYR B 16 -8.636 -2.985 1.103 1.00 1.65 H new ATOM 0 HD2 TYR B 16 -8.641 -1.717 5.148 1.00 0.93 H new ATOM 0 HE1 TYR B 16 -10.959 -3.719 1.322 1.00 1.88 H new ATOM 0 HE2 TYR B 16 -10.962 -2.449 5.368 1.00 1.62 H new ATOM 0 HH TYR B 16 -13.024 -2.817 3.316 1.00 2.50 H new ATOM 564 N LEU B 17 -7.549 1.033 3.881 1.00 0.48 N ATOM 565 CA LEU B 17 -8.218 2.080 4.607 1.00 0.59 C ATOM 566 C LEU B 17 -8.215 3.373 3.806 1.00 0.53 C ATOM 567 O LEU B 17 -9.226 4.010 3.597 1.00 0.66 O ATOM 568 CB LEU B 17 -7.406 2.110 5.902 1.00 0.85 C ATOM 569 CG LEU B 17 -8.192 2.710 6.939 1.00 0.81 C ATOM 570 CD1 LEU B 17 -7.611 2.345 8.304 1.00 0.97 C ATOM 571 CD2 LEU B 17 -8.266 4.236 6.825 1.00 1.99 C ATOM 0 H LEU B 17 -6.675 0.736 4.315 1.00 0.48 H new ATOM 0 HA LEU B 17 -9.280 1.929 4.803 1.00 0.59 H new ATOM 0 HB2 LEU B 17 -7.117 1.098 6.188 1.00 0.85 H new ATOM 0 HB3 LEU B 17 -6.485 2.675 5.755 1.00 0.85 H new ATOM 0 HG LEU B 17 -9.204 2.321 6.829 1.00 0.81 H new ATOM 0 HD11 LEU B 17 -8.212 2.803 9.090 1.00 0.97 H new ATOM 0 HD12 LEU B 17 -7.620 1.262 8.426 1.00 0.97 H new ATOM 0 HD13 LEU B 17 -6.586 2.709 8.372 1.00 0.97 H new ATOM 0 HD21 LEU B 17 -8.875 4.632 7.638 1.00 1.99 H new ATOM 0 HD22 LEU B 17 -7.261 4.655 6.886 1.00 1.99 H new ATOM 0 HD23 LEU B 17 -8.715 4.508 5.870 1.00 1.99 H new ATOM 583 N VAL B 18 -7.035 3.706 3.381 1.00 0.41 N ATOM 584 CA VAL B 18 -6.867 4.948 2.593 1.00 0.38 C ATOM 585 C VAL B 18 -7.722 5.027 1.284 1.00 0.30 C ATOM 586 O VAL B 18 -8.439 5.974 1.039 1.00 0.49 O ATOM 587 CB VAL B 18 -5.321 5.080 2.292 1.00 0.35 C ATOM 588 CG1 VAL B 18 -5.013 6.329 1.445 1.00 0.30 C ATOM 589 CG2 VAL B 18 -4.522 5.257 3.605 1.00 0.42 C ATOM 0 H VAL B 18 -6.181 3.173 3.545 1.00 0.41 H new ATOM 0 HA VAL B 18 -7.245 5.785 3.180 1.00 0.38 H new ATOM 0 HB VAL B 18 -5.038 4.170 1.763 1.00 0.35 H new ATOM 0 HG11 VAL B 18 -3.941 6.387 1.258 1.00 0.30 H new ATOM 0 HG12 VAL B 18 -5.544 6.265 0.495 1.00 0.30 H new ATOM 0 HG13 VAL B 18 -5.336 7.221 1.981 1.00 0.30 H new ATOM 0 HG21 VAL B 18 -3.460 5.346 3.376 1.00 0.42 H new ATOM 0 HG22 VAL B 18 -4.859 6.158 4.117 1.00 0.42 H new ATOM 0 HG23 VAL B 18 -4.683 4.392 4.248 1.00 0.42 H new ATOM 599 N CYS B 19 -7.589 4.005 0.488 1.00 0.25 N ATOM 600 CA CYS B 19 -8.296 3.832 -0.834 1.00 0.33 C ATOM 601 C CYS B 19 -8.566 2.311 -1.091 1.00 0.70 C ATOM 602 O CYS B 19 -8.510 1.783 -2.183 1.00 1.35 O ATOM 603 CB CYS B 19 -7.367 4.445 -1.869 1.00 0.65 C ATOM 604 SG CYS B 19 -8.069 4.956 -3.454 1.00 1.01 S ATOM 0 H CYS B 19 -6.975 3.221 0.711 1.00 0.25 H new ATOM 0 HA CYS B 19 -9.271 4.319 -0.867 1.00 0.33 H new ATOM 0 HB2 CYS B 19 -6.896 5.318 -1.417 1.00 0.65 H new ATOM 0 HB3 CYS B 19 -6.575 3.725 -2.073 1.00 0.65 H new ATOM 609 N GLY B 20 -8.879 1.583 -0.062 1.00 0.41 N ATOM 610 CA GLY B 20 -9.143 0.104 -0.254 1.00 0.79 C ATOM 611 C GLY B 20 -10.559 -0.169 -0.571 1.00 0.97 C ATOM 612 O GLY B 20 -10.864 -0.703 -1.618 1.00 1.18 O ATOM 0 H GLY B 20 -8.967 1.925 0.895 1.00 0.41 H new ATOM 0 HA2 GLY B 20 -8.512 -0.275 -1.058 1.00 0.79 H new ATOM 0 HA3 GLY B 20 -8.864 -0.435 0.652 1.00 0.79 H new ATOM 616 N GLU B 21 -11.307 0.219 0.421 1.00 0.97 N ATOM 617 CA GLU B 21 -12.797 0.129 0.492 1.00 1.15 C ATOM 618 C GLU B 21 -13.446 0.616 -0.845 1.00 0.76 C ATOM 619 O GLU B 21 -14.086 1.638 -1.003 1.00 0.71 O ATOM 620 CB GLU B 21 -13.135 0.961 1.757 1.00 1.41 C ATOM 621 CG GLU B 21 -14.640 0.710 2.118 1.00 2.13 C ATOM 622 CD GLU B 21 -14.957 -0.778 2.239 1.00 3.95 C ATOM 623 OE1 GLU B 21 -14.213 -1.438 2.939 1.00 4.68 O ATOM 624 OE2 GLU B 21 -15.922 -1.167 1.618 1.00 4.82 O ATOM 0 H GLU B 21 -10.905 0.633 1.262 1.00 0.97 H new ATOM 0 HA GLU B 21 -13.201 -0.879 0.589 1.00 1.15 H new ATOM 0 HB2 GLU B 21 -12.491 0.670 2.587 1.00 1.41 H new ATOM 0 HB3 GLU B 21 -12.959 2.021 1.573 1.00 1.41 H new ATOM 0 HG2 GLU B 21 -14.876 1.209 3.058 1.00 2.13 H new ATOM 0 HG3 GLU B 21 -15.276 1.155 1.353 1.00 2.13 H new ATOM 631 N ARG B 22 -13.196 -0.209 -1.816 1.00 1.28 N ATOM 632 CA ARG B 22 -13.651 -0.043 -3.227 1.00 1.08 C ATOM 633 C ARG B 22 -13.528 -1.438 -3.938 1.00 1.11 C ATOM 634 O ARG B 22 -14.453 -1.871 -4.602 1.00 1.09 O ATOM 635 CB ARG B 22 -12.728 1.065 -3.854 1.00 1.08 C ATOM 636 CG ARG B 22 -13.407 1.940 -4.960 1.00 1.67 C ATOM 637 CD ARG B 22 -14.271 1.099 -5.923 1.00 3.42 C ATOM 638 NE ARG B 22 -13.591 0.873 -7.257 1.00 4.10 N ATOM 639 CZ ARG B 22 -12.993 -0.213 -7.551 1.00 4.60 C ATOM 640 NH1 ARG B 22 -13.293 -1.308 -7.023 1.00 5.36 N ATOM 641 NH2 ARG B 22 -12.062 -0.147 -8.382 1.00 4.68 N ATOM 0 H ARG B 22 -12.651 -1.060 -1.677 1.00 1.28 H new ATOM 0 HA ARG B 22 -14.689 0.273 -3.328 1.00 1.08 H new ATOM 0 HB2 ARG B 22 -12.379 1.720 -3.056 1.00 1.08 H new ATOM 0 HB3 ARG B 22 -11.847 0.585 -4.281 1.00 1.08 H new ATOM 0 HG2 ARG B 22 -14.029 2.701 -4.488 1.00 1.67 H new ATOM 0 HG3 ARG B 22 -12.639 2.464 -5.528 1.00 1.67 H new ATOM 0 HD2 ARG B 22 -14.492 0.136 -5.463 1.00 3.42 H new ATOM 0 HD3 ARG B 22 -15.225 1.601 -6.084 1.00 3.42 H new ATOM 0 HE ARG B 22 -13.613 1.622 -7.949 1.00 4.10 H new ATOM 0 HH11 ARG B 22 -14.040 -1.352 -6.330 1.00 5.36 H new ATOM 0 HH12 ARG B 22 -12.790 -2.156 -7.286 1.00 5.36 H new ATOM 0 HH21 ARG B 22 -11.809 0.751 -8.795 1.00 4.68 H new ATOM 0 HH22 ARG B 22 -11.555 -0.991 -8.648 1.00 4.68 H new ATOM 655 N GLY B 23 -12.397 -2.100 -3.826 1.00 1.15 N ATOM 656 CA GLY B 23 -12.189 -3.463 -4.462 1.00 1.17 C ATOM 657 C GLY B 23 -11.181 -4.059 -3.513 1.00 1.06 C ATOM 658 O GLY B 23 -11.400 -5.000 -2.785 1.00 2.03 O ATOM 0 H GLY B 23 -11.588 -1.752 -3.311 1.00 1.15 H new ATOM 0 HA2 GLY B 23 -13.110 -4.044 -4.507 1.00 1.17 H new ATOM 0 HA3 GLY B 23 -11.807 -3.391 -5.480 1.00 1.17 H new ATOM 662 N PHE B 24 -10.087 -3.387 -3.633 1.00 0.37 N ATOM 663 CA PHE B 24 -8.824 -3.583 -2.895 1.00 0.47 C ATOM 664 C PHE B 24 -8.750 -4.230 -1.453 1.00 1.63 C ATOM 665 O PHE B 24 -9.687 -4.196 -0.688 1.00 2.80 O ATOM 666 CB PHE B 24 -8.206 -2.160 -2.973 1.00 2.57 C ATOM 667 CG PHE B 24 -6.852 -2.404 -2.409 1.00 2.34 C ATOM 668 CD1 PHE B 24 -5.878 -2.826 -3.264 1.00 3.02 C ATOM 669 CD2 PHE B 24 -6.657 -2.315 -1.056 1.00 2.05 C ATOM 670 CE1 PHE B 24 -4.678 -3.183 -2.751 1.00 3.11 C ATOM 671 CE2 PHE B 24 -5.459 -2.670 -0.537 1.00 1.58 C ATOM 672 CZ PHE B 24 -4.492 -3.106 -1.412 1.00 2.08 C ATOM 0 H PHE B 24 -10.017 -2.616 -4.297 1.00 0.37 H new ATOM 0 HA PHE B 24 -8.292 -4.411 -3.362 1.00 0.47 H new ATOM 0 HB2 PHE B 24 -8.165 -1.784 -3.995 1.00 2.57 H new ATOM 0 HB3 PHE B 24 -8.771 -1.433 -2.389 1.00 2.57 H new ATOM 0 HD1 PHE B 24 -6.060 -2.874 -4.327 1.00 3.02 H new ATOM 0 HD2 PHE B 24 -7.450 -1.966 -0.411 1.00 2.05 H new ATOM 0 HE1 PHE B 24 -3.883 -3.523 -3.398 1.00 3.11 H new ATOM 0 HE2 PHE B 24 -5.269 -2.613 0.525 1.00 1.58 H new ATOM 0 HZ PHE B 24 -3.534 -3.402 -1.010 1.00 2.08 H new ATOM 682 N TYR B 25 -7.566 -4.753 -1.194 1.00 1.99 N ATOM 683 CA TYR B 25 -7.022 -5.464 0.044 1.00 3.57 C ATOM 684 C TYR B 25 -6.191 -6.757 -0.225 1.00 2.72 C ATOM 685 O TYR B 25 -5.504 -7.236 0.655 1.00 3.49 O ATOM 686 CB TYR B 25 -8.140 -5.906 1.076 1.00 5.40 C ATOM 687 CG TYR B 25 -7.672 -5.604 2.533 1.00 5.97 C ATOM 688 CD1 TYR B 25 -6.347 -5.495 2.931 1.00 5.51 C ATOM 689 CD2 TYR B 25 -8.630 -5.432 3.501 1.00 7.18 C ATOM 690 CE1 TYR B 25 -6.028 -5.224 4.255 1.00 6.08 C ATOM 691 CE2 TYR B 25 -8.295 -5.162 4.815 1.00 7.76 C ATOM 692 CZ TYR B 25 -7.000 -5.059 5.193 1.00 7.16 C ATOM 693 OH TYR B 25 -6.699 -4.802 6.511 1.00 7.80 O ATOM 0 H TYR B 25 -6.841 -4.706 -1.909 1.00 1.99 H new ATOM 0 HA TYR B 25 -6.378 -4.682 0.447 1.00 3.57 H new ATOM 0 HB2 TYR B 25 -9.069 -5.376 0.867 1.00 5.40 H new ATOM 0 HB3 TYR B 25 -8.348 -6.970 0.965 1.00 5.40 H new ATOM 0 HD1 TYR B 25 -5.558 -5.622 2.205 1.00 5.51 H new ATOM 0 HD2 TYR B 25 -9.672 -5.510 3.229 1.00 7.18 H new ATOM 0 HE1 TYR B 25 -4.991 -5.143 4.545 1.00 6.08 H new ATOM 0 HE2 TYR B 25 -9.077 -5.032 5.549 1.00 7.76 H new ATOM 0 HH TYR B 25 -7.529 -4.715 7.025 1.00 7.80 H new ATOM 703 N THR B 26 -6.244 -7.307 -1.405 1.00 1.29 N ATOM 704 CA THR B 26 -5.458 -8.572 -1.745 1.00 0.62 C ATOM 705 C THR B 26 -4.318 -8.402 -2.790 1.00 1.00 C ATOM 706 O THR B 26 -4.472 -8.772 -3.939 1.00 1.79 O ATOM 707 CB THR B 26 -6.427 -9.631 -2.280 1.00 0.81 C ATOM 708 OG1 THR B 26 -7.050 -8.967 -3.364 1.00 1.63 O ATOM 709 CG2 THR B 26 -7.613 -9.804 -1.372 1.00 1.20 C ATOM 0 H THR B 26 -6.803 -6.942 -2.176 1.00 1.29 H new ATOM 0 HA THR B 26 -4.974 -8.860 -0.812 1.00 0.62 H new ATOM 0 HB THR B 26 -5.893 -10.567 -2.448 1.00 0.81 H new ATOM 0 HG1 THR B 26 -6.392 -8.811 -4.073 1.00 1.63 H new ATOM 0 HG21 THR B 26 -8.279 -10.563 -1.783 1.00 1.20 H new ATOM 0 HG22 THR B 26 -7.273 -10.116 -0.385 1.00 1.20 H new ATOM 0 HG23 THR B 26 -8.149 -8.858 -1.289 1.00 1.20 H new ATOM 717 N PRO B 27 -3.192 -7.845 -2.400 1.00 0.82 N ATOM 718 CA PRO B 27 -2.084 -7.494 -3.327 1.00 1.49 C ATOM 719 C PRO B 27 -0.811 -8.404 -3.246 1.00 1.41 C ATOM 720 O PRO B 27 -0.328 -8.746 -2.185 1.00 0.64 O ATOM 721 CB PRO B 27 -1.883 -6.054 -2.924 1.00 1.85 C ATOM 722 CG PRO B 27 -1.987 -6.144 -1.345 1.00 0.93 C ATOM 723 CD PRO B 27 -2.811 -7.428 -1.031 1.00 0.49 C ATOM 0 HA PRO B 27 -2.308 -7.648 -4.382 1.00 1.49 H new ATOM 0 HB2 PRO B 27 -0.916 -5.669 -3.249 1.00 1.85 H new ATOM 0 HB3 PRO B 27 -2.645 -5.400 -3.348 1.00 1.85 H new ATOM 0 HG2 PRO B 27 -0.997 -6.198 -0.893 1.00 0.93 H new ATOM 0 HG3 PRO B 27 -2.476 -5.259 -0.937 1.00 0.93 H new ATOM 0 HD2 PRO B 27 -2.219 -8.185 -0.517 1.00 0.49 H new ATOM 0 HD3 PRO B 27 -3.678 -7.221 -0.404 1.00 0.49 H new ATOM 731 N LYS B 28 -0.289 -8.766 -4.381 1.00 2.31 N ATOM 732 CA LYS B 28 0.907 -9.612 -4.516 1.00 2.49 C ATOM 733 C LYS B 28 1.937 -8.881 -5.405 1.00 2.92 C ATOM 734 O LYS B 28 1.635 -8.616 -6.545 1.00 3.65 O ATOM 735 CB LYS B 28 0.430 -10.979 -5.082 1.00 2.53 C ATOM 736 CG LYS B 28 1.665 -11.754 -5.607 1.00 2.73 C ATOM 737 CD LYS B 28 1.693 -11.503 -7.135 1.00 4.18 C ATOM 738 CE LYS B 28 3.105 -11.533 -7.727 1.00 4.91 C ATOM 739 NZ LYS B 28 3.601 -10.131 -7.726 1.00 4.95 N ATOM 0 H LYS B 28 -0.681 -8.482 -5.279 1.00 2.31 H new ATOM 0 HA LYS B 28 1.413 -9.801 -3.569 1.00 2.49 H new ATOM 0 HB2 LYS B 28 -0.076 -11.554 -4.306 1.00 2.53 H new ATOM 0 HB3 LYS B 28 -0.290 -10.825 -5.886 1.00 2.53 H new ATOM 0 HG2 LYS B 28 2.581 -11.399 -5.134 1.00 2.73 H new ATOM 0 HG3 LYS B 28 1.584 -12.818 -5.386 1.00 2.73 H new ATOM 0 HD2 LYS B 28 1.082 -12.257 -7.631 1.00 4.18 H new ATOM 0 HD3 LYS B 28 1.238 -10.535 -7.346 1.00 4.18 H new ATOM 0 HE2 LYS B 28 3.758 -12.175 -7.136 1.00 4.91 H new ATOM 0 HE3 LYS B 28 3.091 -11.938 -8.739 1.00 4.91 H new ATOM 0 HZ1 LYS B 28 4.167 -9.963 -8.582 1.00 4.95 H new ATOM 0 HZ2 LYS B 28 2.793 -9.477 -7.711 1.00 4.95 H new ATOM 0 HZ3 LYS B 28 4.190 -9.972 -6.884 1.00 4.95 H new ATOM 753 N THR B 29 3.078 -8.595 -4.836 1.00 2.56 N ATOM 754 CA THR B 29 4.275 -7.878 -5.471 1.00 2.93 C ATOM 755 C THR B 29 4.219 -7.596 -7.020 1.00 4.11 C ATOM 756 O THR B 29 3.326 -6.888 -7.423 1.00 4.68 O ATOM 757 CB THR B 29 5.623 -8.705 -5.114 1.00 2.65 C ATOM 758 OG1 THR B 29 5.764 -9.765 -6.045 1.00 2.86 O ATOM 759 CG2 THR B 29 5.532 -9.624 -3.902 1.00 2.42 C ATOM 760 OXT THR B 29 5.019 -8.040 -7.823 1.00 4.75 O ATOM 0 H THR B 29 3.260 -8.847 -3.865 1.00 2.56 H new ATOM 0 HA THR B 29 4.256 -6.879 -5.035 1.00 2.93 H new ATOM 0 HB THR B 29 6.368 -7.913 -5.037 1.00 2.65 H new ATOM 0 HG1 THR B 29 5.932 -9.396 -6.937 1.00 2.86 H new ATOM 0 HG21 THR B 29 6.488 -10.127 -3.754 1.00 2.42 H new ATOM 0 HG22 THR B 29 5.291 -9.036 -3.017 1.00 2.42 H new ATOM 0 HG23 THR B 29 4.752 -10.367 -4.067 1.00 2.42 H new TER 768 THR B 29