USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 Single : A 5 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 46:sc= 1.11 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00384 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0232 K(o=-0.023,f=-6.1!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.6) USER MOD Single : B 4 GLN : amide:sc= 0.046 X(o=0.046,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.343 K(o=0.34,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00209 USER MOD Single : B 10 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.18) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= -0.079 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.525 -0.226 -2.807 1.00 25.00 N ATOM 10 CA ILE A 2 1.531 -0.558 -3.840 1.00 25.00 C ATOM 11 C ILE A 2 1.429 -2.078 -4.076 1.00 25.00 C ATOM 12 O ILE A 2 0.334 -2.622 -4.221 1.00 25.00 O ATOM 13 CB ILE A 2 1.851 0.232 -5.181 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.850 -0.098 -6.302 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.297 -0.058 -5.694 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.555 0.422 -6.056 1.00 25.00 C ATOM 0 HA ILE A 2 0.551 -0.240 -3.483 1.00 25.00 H new ATOM 0 HB ILE A 2 1.764 1.289 -4.930 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.221 0.319 -7.239 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.808 -1.180 -6.429 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.476 0.501 -6.612 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.020 0.247 -4.937 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.406 -1.124 -5.891 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.197 0.147 -6.893 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.949 -0.014 -5.138 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.530 1.507 -5.960 1.00 25.00 H new ATOM 28 N VAL A 3 2.552 -2.779 -4.071 1.00 25.00 N ATOM 29 CA VAL A 3 2.537 -4.221 -4.305 1.00 25.00 C ATOM 30 C VAL A 3 1.897 -4.973 -3.125 1.00 25.00 C ATOM 31 O VAL A 3 1.245 -5.995 -3.316 1.00 25.00 O ATOM 32 CB VAL A 3 3.985 -4.737 -4.613 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.897 -4.683 -3.373 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.957 -6.155 -5.191 1.00 25.00 C ATOM 0 H VAL A 3 3.478 -2.382 -3.910 1.00 25.00 H new ATOM 0 HA VAL A 3 1.918 -4.423 -5.179 1.00 25.00 H new ATOM 0 HB VAL A 3 4.404 -4.064 -5.361 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.889 -5.050 -3.635 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.972 -3.654 -3.021 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.476 -5.307 -2.584 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.976 -6.485 -5.394 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.493 -6.831 -4.473 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.383 -6.159 -6.117 1.00 25.00 H new ATOM 44 N GLU A 4 2.022 -4.448 -1.916 1.00 25.00 N ATOM 45 CA GLU A 4 1.467 -5.107 -0.732 1.00 25.00 C ATOM 46 C GLU A 4 -0.038 -4.871 -0.618 1.00 25.00 C ATOM 47 O GLU A 4 -0.736 -5.589 0.071 1.00 25.00 O ATOM 48 CB GLU A 4 2.157 -4.583 0.529 1.00 25.00 C ATOM 49 CG GLU A 4 3.649 -4.910 0.588 1.00 25.00 C ATOM 50 CD GLU A 4 4.299 -4.370 1.827 1.00 25.00 C ATOM 51 OE1 GLU A 4 4.006 -4.700 2.932 1.00 25.00 O ATOM 52 OE2 GLU A 4 5.213 -3.499 1.584 1.00 25.00 O ATOM 0 H GLU A 4 2.501 -3.569 -1.723 1.00 25.00 H new ATOM 0 HA GLU A 4 1.642 -6.178 -0.834 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.028 -3.502 0.582 1.00 25.00 H new ATOM 0 HB3 GLU A 4 1.665 -5.006 1.405 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.784 -5.991 0.551 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.145 -4.496 -0.290 1.00 25.00 H new ATOM 60 N GLN A 5 -0.529 -3.869 -1.326 1.00 25.00 N ATOM 61 CA GLN A 5 -1.960 -3.550 -1.332 1.00 25.00 C ATOM 62 C GLN A 5 -2.683 -4.159 -2.529 1.00 25.00 C ATOM 63 O GLN A 5 -3.841 -4.543 -2.428 1.00 25.00 O ATOM 64 CB GLN A 5 -2.149 -2.032 -1.339 1.00 25.00 C ATOM 65 CG GLN A 5 -2.023 -1.421 0.052 1.00 25.00 C ATOM 66 CD GLN A 5 -3.162 -1.844 0.956 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.328 -1.661 0.626 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.838 -2.407 2.088 1.00 25.00 N ATOM 0 H GLN A 5 0.039 -3.255 -1.909 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.395 -3.981 -0.430 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.409 -1.580 -1.999 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.130 -1.793 -1.750 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.075 -1.722 0.497 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.007 -0.334 -0.028 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.856 -2.542 2.328 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.567 -2.712 2.733 1.00 25.00 H new ATOM 77 N CYS A 6 -2.006 -4.242 -3.663 1.00 25.00 N ATOM 78 CA CYS A 6 -2.630 -4.762 -4.877 1.00 25.00 C ATOM 79 C CYS A 6 -2.274 -6.190 -5.227 1.00 25.00 C ATOM 80 O CYS A 6 -3.096 -6.884 -5.787 1.00 25.00 O ATOM 81 CB CYS A 6 -2.275 -3.871 -6.053 1.00 25.00 C ATOM 82 SG CYS A 6 -3.169 -2.293 -6.021 1.00 25.00 S ATOM 0 H CYS A 6 -1.032 -3.959 -3.772 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.700 -4.761 -4.668 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.202 -3.678 -6.048 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.500 -4.394 -6.982 1.00 25.00 H new ATOM 87 N CYS A 7 -1.062 -6.643 -4.940 1.00 25.00 N ATOM 88 CA CYS A 7 -0.689 -8.013 -5.301 1.00 25.00 C ATOM 89 C CYS A 7 -1.070 -8.935 -4.151 1.00 25.00 C ATOM 90 O CYS A 7 -1.765 -9.926 -4.348 1.00 25.00 O ATOM 91 CB CYS A 7 0.799 -8.092 -5.622 1.00 25.00 C ATOM 92 SG CYS A 7 1.311 -9.579 -6.538 1.00 25.00 S ATOM 0 H CYS A 7 -0.334 -6.103 -4.471 1.00 25.00 H new ATOM 0 HA CYS A 7 -1.223 -8.328 -6.198 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.077 -7.212 -6.203 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.360 -8.048 -4.688 1.00 25.00 H new ATOM 97 N THR A 8 -0.672 -8.567 -2.941 1.00 25.00 N ATOM 98 CA THR A 8 -0.988 -9.350 -1.747 1.00 25.00 C ATOM 99 C THR A 8 -2.489 -9.328 -1.407 1.00 25.00 C ATOM 100 O THR A 8 -3.087 -10.366 -1.135 1.00 25.00 O ATOM 101 CB THR A 8 -0.185 -8.791 -0.551 1.00 25.00 C ATOM 102 OG1 THR A 8 1.193 -8.698 -0.920 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.298 -9.685 0.675 1.00 25.00 C ATOM 0 H THR A 8 -0.126 -7.726 -2.756 1.00 25.00 H new ATOM 0 HA THR A 8 -0.716 -10.386 -1.950 1.00 25.00 H new ATOM 0 HB THR A 8 -0.594 -7.812 -0.300 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.710 -8.342 -0.167 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.281 -9.256 1.493 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.344 -9.764 0.973 1.00 25.00 H new ATOM 0 HG23 THR A 8 0.088 -10.677 0.439 1.00 25.00 H new ATOM 111 N SER A 9 -3.094 -8.152 -1.446 1.00 25.00 N ATOM 112 CA SER A 9 -4.517 -7.988 -1.134 1.00 25.00 C ATOM 113 C SER A 9 -5.247 -7.446 -2.369 1.00 25.00 C ATOM 114 O SER A 9 -4.668 -7.379 -3.442 1.00 25.00 O ATOM 115 CB SER A 9 -4.691 -7.072 0.079 1.00 25.00 C ATOM 116 OG SER A 9 -3.982 -5.862 -0.083 1.00 25.00 O ATOM 0 H SER A 9 -2.620 -7.283 -1.693 1.00 25.00 H new ATOM 0 HA SER A 9 -4.954 -8.952 -0.875 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.750 -6.858 0.226 1.00 25.00 H new ATOM 0 HB3 SER A 9 -4.341 -7.583 0.976 1.00 25.00 H new ATOM 0 HG SER A 9 -4.152 -5.501 -0.978 1.00 25.00 H new ATOM 122 N ILE A 10 -6.519 -7.125 -2.227 1.00 25.00 N ATOM 123 CA ILE A 10 -7.332 -6.625 -3.343 1.00 25.00 C ATOM 124 C ILE A 10 -7.342 -5.102 -3.285 1.00 25.00 C ATOM 125 O ILE A 10 -7.525 -4.524 -2.214 1.00 25.00 O ATOM 126 CB ILE A 10 -8.805 -7.133 -3.225 1.00 25.00 C ATOM 127 CG1 ILE A 10 -8.884 -8.672 -3.292 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.707 -6.508 -4.318 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.594 -9.280 -4.665 1.00 25.00 C ATOM 0 H ILE A 10 -7.025 -7.199 -1.344 1.00 25.00 H new ATOM 0 HA ILE A 10 -6.907 -6.983 -4.281 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.171 -6.814 -2.249 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.179 -9.088 -2.572 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -9.880 -8.983 -2.978 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.725 -6.882 -4.208 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.706 -5.423 -4.214 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.326 -6.778 -5.303 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -8.675 -10.365 -4.607 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.314 -8.901 -5.390 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.586 -9.008 -4.978 1.00 25.00 H new ATOM 141 N CYS A 11 -7.201 -4.454 -4.437 1.00 25.00 N ATOM 142 CA CYS A 11 -7.288 -3.005 -4.521 1.00 25.00 C ATOM 143 C CYS A 11 -8.170 -2.634 -5.713 1.00 25.00 C ATOM 144 O CYS A 11 -8.333 -3.427 -6.636 1.00 25.00 O ATOM 145 CB CYS A 11 -5.889 -2.412 -4.676 1.00 25.00 C ATOM 146 SG CYS A 11 -5.104 -2.858 -6.256 1.00 25.00 S ATOM 0 H CYS A 11 -7.025 -4.916 -5.329 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.729 -2.601 -3.610 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.949 -1.326 -4.599 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.261 -2.755 -3.854 1.00 25.00 H new ATOM 151 N SER A 12 -8.743 -1.439 -5.681 1.00 25.00 N ATOM 152 CA SER A 12 -9.640 -0.956 -6.733 1.00 25.00 C ATOM 153 C SER A 12 -9.104 0.373 -7.268 1.00 25.00 C ATOM 154 O SER A 12 -8.139 0.930 -6.728 1.00 25.00 O ATOM 155 CB SER A 12 -11.054 -0.769 -6.177 1.00 25.00 C ATOM 156 OG SER A 12 -12.010 -0.624 -7.219 1.00 25.00 O ATOM 0 H SER A 12 -8.601 -0.771 -4.923 1.00 25.00 H new ATOM 0 HA SER A 12 -9.683 -1.686 -7.541 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.318 -1.625 -5.557 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.080 0.111 -5.534 1.00 25.00 H new ATOM 0 HG SER A 12 -12.902 -0.508 -6.831 1.00 25.00 H new ATOM 162 N LEU A 13 -9.754 0.905 -8.291 1.00 25.00 N ATOM 163 CA LEU A 13 -9.351 2.172 -8.906 1.00 25.00 C ATOM 164 C LEU A 13 -9.316 3.331 -7.900 1.00 25.00 C ATOM 165 O LEU A 13 -8.509 4.245 -8.026 1.00 25.00 O ATOM 166 CB LEU A 13 -10.295 2.512 -10.064 1.00 25.00 C ATOM 167 CG LEU A 13 -11.768 2.766 -9.707 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.168 4.175 -10.138 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.652 1.741 -10.370 1.00 25.00 C ATOM 0 H LEU A 13 -10.574 0.477 -8.721 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.335 2.041 -9.280 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.910 3.399 -10.567 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.256 1.695 -10.785 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.892 2.678 -8.628 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.213 4.351 -9.883 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.542 4.904 -9.624 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -12.035 4.277 -11.215 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.692 1.934 -10.108 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.533 1.803 -11.452 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.371 0.744 -10.031 1.00 25.00 H new ATOM 181 N TYR A 14 -10.163 3.254 -6.884 1.00 25.00 N ATOM 182 CA TYR A 14 -10.243 4.307 -5.872 1.00 25.00 C ATOM 183 C TYR A 14 -8.931 4.406 -5.104 1.00 25.00 C ATOM 184 O TYR A 14 -8.397 5.479 -4.881 1.00 25.00 O ATOM 185 CB TYR A 14 -11.392 4.012 -4.903 1.00 25.00 C ATOM 186 CG TYR A 14 -11.719 5.179 -3.997 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.599 6.189 -4.428 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.140 5.293 -2.714 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.906 7.296 -3.589 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.444 6.404 -1.871 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.324 7.393 -2.324 1.00 25.00 C ATOM 192 OH TYR A 14 -12.620 8.464 -1.526 1.00 25.00 O ATOM 0 H TYR A 14 -10.805 2.476 -6.735 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.429 5.258 -6.371 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.281 3.743 -5.474 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.131 3.148 -4.292 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -13.047 6.123 -5.408 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.459 4.530 -2.366 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.588 8.060 -3.930 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.998 6.481 -0.890 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.136 8.384 -0.678 1.00 25.00 H new ATOM 202 N GLN A 15 -8.392 3.257 -4.718 1.00 25.00 N ATOM 203 CA GLN A 15 -7.118 3.236 -4.013 1.00 25.00 C ATOM 204 C GLN A 15 -6.020 3.606 -4.997 1.00 25.00 C ATOM 205 O GLN A 15 -5.133 4.381 -4.658 1.00 25.00 O ATOM 206 CB GLN A 15 -6.826 1.853 -3.412 1.00 25.00 C ATOM 207 CG GLN A 15 -7.713 1.472 -2.218 1.00 25.00 C ATOM 208 CD GLN A 15 -9.155 1.209 -2.599 1.00 25.00 C ATOM 209 OE1 GLN A 15 -9.432 0.636 -3.641 1.00 25.00 O ATOM 210 NE2 GLN A 15 -10.074 1.636 -1.772 1.00 25.00 N ATOM 0 H GLN A 15 -8.810 2.340 -4.878 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.160 3.950 -3.191 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.946 1.100 -4.191 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.783 1.822 -3.097 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.303 0.582 -1.740 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.680 2.274 -1.480 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.804 2.111 -0.911 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -11.061 1.494 -1.989 1.00 25.00 H new ATOM 219 N LEU A 16 -6.089 3.086 -6.219 1.00 25.00 N ATOM 220 CA LEU A 16 -5.048 3.335 -7.230 1.00 25.00 C ATOM 221 C LEU A 16 -4.824 4.832 -7.452 1.00 25.00 C ATOM 222 O LEU A 16 -3.690 5.285 -7.552 1.00 25.00 O ATOM 223 CB LEU A 16 -5.408 2.688 -8.562 1.00 25.00 C ATOM 224 CG LEU A 16 -5.141 1.185 -8.804 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.963 1.009 -9.755 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.876 0.368 -7.560 1.00 25.00 C ATOM 0 H LEU A 16 -6.851 2.489 -6.540 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.129 2.891 -6.847 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.473 2.855 -8.723 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.878 3.238 -9.340 1.00 25.00 H new ATOM 0 HG LEU A 16 -6.070 0.806 -9.230 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.783 -0.054 -9.919 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.189 1.490 -10.707 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -3.073 1.465 -9.320 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.701 -0.671 -7.838 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -3.997 0.760 -7.048 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -5.739 0.426 -6.896 1.00 25.00 H new ATOM 238 N GLU A 17 -5.904 5.597 -7.485 1.00 25.00 N ATOM 239 CA GLU A 17 -5.811 7.042 -7.671 1.00 25.00 C ATOM 240 C GLU A 17 -5.008 7.733 -6.572 1.00 25.00 C ATOM 241 O GLU A 17 -4.349 8.740 -6.829 1.00 25.00 O ATOM 242 CB GLU A 17 -7.209 7.657 -7.744 1.00 25.00 C ATOM 243 CG GLU A 17 -7.854 7.457 -9.093 1.00 25.00 C ATOM 244 CD GLU A 17 -9.195 8.114 -9.197 1.00 25.00 C ATOM 245 OE1 GLU A 17 -10.195 7.680 -8.706 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.180 9.205 -9.889 1.00 25.00 O ATOM 0 H GLU A 17 -6.856 5.244 -7.386 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.280 7.200 -8.610 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.839 7.213 -6.973 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -7.146 8.724 -7.529 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.198 7.855 -9.867 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.961 6.389 -9.285 1.00 25.00 H new ATOM 254 N ASN A 18 -5.008 7.185 -5.367 1.00 25.00 N ATOM 255 CA ASN A 18 -4.287 7.816 -4.264 1.00 25.00 C ATOM 256 C ASN A 18 -2.783 7.678 -4.452 1.00 25.00 C ATOM 257 O ASN A 18 -2.015 8.427 -3.866 1.00 25.00 O ATOM 258 CB ASN A 18 -4.709 7.214 -2.916 1.00 25.00 C ATOM 259 CG ASN A 18 -6.157 7.497 -2.592 1.00 25.00 C ATOM 260 OD1 ASN A 18 -6.676 8.558 -2.895 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.811 6.554 -1.982 1.00 25.00 N ATOM 0 H ASN A 18 -5.490 6.319 -5.126 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.542 8.876 -4.263 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.547 6.136 -2.935 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.076 7.618 -2.126 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.793 6.688 -1.741 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.342 5.680 -1.745 1.00 25.00 H new ATOM 268 N TYR A 19 -2.354 6.762 -5.313 1.00 25.00 N ATOM 269 CA TYR A 19 -0.929 6.588 -5.577 1.00 25.00 C ATOM 270 C TYR A 19 -0.479 7.587 -6.633 1.00 25.00 C ATOM 271 O TYR A 19 0.708 7.735 -6.897 1.00 25.00 O ATOM 272 CB TYR A 19 -0.655 5.166 -6.065 1.00 25.00 C ATOM 273 CG TYR A 19 -0.952 4.117 -5.015 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.001 3.766 -4.035 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.195 3.476 -4.989 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.306 2.781 -3.046 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.504 2.491 -4.025 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.557 2.158 -3.061 1.00 25.00 C ATOM 279 OH TYR A 19 -1.862 1.219 -2.117 1.00 25.00 O ATOM 0 H TYR A 19 -2.965 6.134 -5.836 1.00 25.00 H new ATOM 0 HA TYR A 19 -0.374 6.760 -4.655 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.259 4.968 -6.950 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.389 5.085 -6.367 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.967 4.246 -4.032 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.939 3.741 -5.726 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.424 2.520 -2.294 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.466 2.001 -4.036 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.771 0.885 -2.269 1.00 25.00 H new ATOM 337 N VAL B 2 -11.748 -3.819 -13.068 1.00 25.00 N ATOM 338 CA VAL B 2 -12.090 -4.875 -12.117 1.00 25.00 C ATOM 339 C VAL B 2 -11.068 -4.893 -10.997 1.00 25.00 C ATOM 340 O VAL B 2 -9.863 -4.968 -11.235 1.00 25.00 O ATOM 341 CB VAL B 2 -12.119 -6.266 -12.783 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.525 -7.334 -11.767 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.091 -6.275 -13.980 1.00 25.00 C ATOM 0 HA VAL B 2 -13.087 -4.661 -11.732 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.117 -6.492 -13.148 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.541 -8.310 -12.252 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.807 -7.348 -10.947 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -13.517 -7.107 -11.377 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.097 -7.265 -14.436 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.095 -6.028 -13.635 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -12.769 -5.538 -14.716 1.00 25.00 H new ATOM 353 N ASN B 3 -11.563 -4.834 -9.772 1.00 25.00 N ATOM 354 CA ASN B 3 -10.721 -4.922 -8.586 1.00 25.00 C ATOM 355 C ASN B 3 -10.316 -6.388 -8.442 1.00 25.00 C ATOM 356 O ASN B 3 -11.141 -7.288 -8.535 1.00 25.00 O ATOM 357 CB ASN B 3 -11.456 -4.413 -7.330 1.00 25.00 C ATOM 358 CG ASN B 3 -12.642 -5.272 -6.940 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.532 -6.151 -6.106 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.794 -4.985 -7.499 1.00 25.00 N ATOM 0 H ASN B 3 -12.557 -4.724 -9.570 1.00 25.00 H new ATOM 0 HA ASN B 3 -9.841 -4.288 -8.692 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.754 -4.375 -6.497 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.797 -3.393 -7.506 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.631 -5.505 -7.237 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -13.852 -4.242 -8.195 1.00 25.00 H new ATOM 367 N GLN B 4 -9.018 -6.626 -8.318 1.00 25.00 N ATOM 368 CA GLN B 4 -8.474 -7.977 -8.323 1.00 25.00 C ATOM 369 C GLN B 4 -7.067 -7.869 -7.769 1.00 25.00 C ATOM 370 O GLN B 4 -6.599 -6.767 -7.481 1.00 25.00 O ATOM 371 CB GLN B 4 -8.431 -8.520 -9.764 1.00 25.00 C ATOM 372 CG GLN B 4 -7.497 -7.739 -10.702 1.00 25.00 C ATOM 373 CD GLN B 4 -7.666 -8.109 -12.150 1.00 25.00 C ATOM 374 OE1 GLN B 4 -6.925 -8.912 -12.689 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.616 -7.499 -12.794 1.00 25.00 N ATOM 0 H GLN B 4 -8.316 -5.894 -8.212 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.086 -8.656 -7.728 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.114 -9.562 -9.739 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.440 -8.504 -10.177 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.682 -6.672 -10.583 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.463 -7.918 -10.406 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.216 -6.833 -12.307 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.762 -7.686 -13.786 1.00 25.00 H new ATOM 384 N HIS B 5 -6.373 -8.990 -7.675 1.00 25.00 N ATOM 385 CA HIS B 5 -4.969 -8.968 -7.292 1.00 25.00 C ATOM 386 C HIS B 5 -4.179 -8.518 -8.512 1.00 25.00 C ATOM 387 O HIS B 5 -4.067 -9.250 -9.495 1.00 25.00 O ATOM 388 CB HIS B 5 -4.504 -10.348 -6.823 1.00 25.00 C ATOM 389 CG HIS B 5 -5.097 -10.768 -5.511 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.608 -10.325 -4.279 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.150 -11.568 -5.195 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.342 -10.848 -3.310 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.266 -11.609 -3.835 1.00 25.00 N ATOM 0 H HIS B 5 -6.753 -9.919 -7.856 1.00 25.00 H new ATOM 0 HA HIS B 5 -4.813 -8.284 -6.457 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -4.762 -11.086 -7.582 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.417 -10.346 -6.737 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -3.813 -9.699 -4.148 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -6.786 -12.083 -5.899 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.200 -10.674 -2.254 1.00 25.00 H new ATOM 402 N LEU B 6 -3.663 -7.300 -8.465 1.00 25.00 N ATOM 403 CA LEU B 6 -2.915 -6.717 -9.565 1.00 25.00 C ATOM 404 C LEU B 6 -1.446 -6.704 -9.204 1.00 25.00 C ATOM 405 O LEU B 6 -1.059 -6.286 -8.124 1.00 25.00 O ATOM 406 CB LEU B 6 -3.401 -5.292 -9.832 1.00 25.00 C ATOM 407 CG LEU B 6 -4.767 -5.198 -10.513 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.342 -3.804 -10.325 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.663 -5.527 -12.006 1.00 25.00 C ATOM 0 H LEU B 6 -3.753 -6.685 -7.656 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.067 -7.309 -10.467 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.445 -4.755 -8.885 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.665 -4.782 -10.454 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.431 -5.929 -10.051 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.315 -3.743 -10.812 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.456 -3.598 -9.261 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.668 -3.070 -10.767 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.649 -5.452 -12.465 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.985 -4.823 -12.487 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.281 -6.540 -12.130 1.00 25.00 H new ATOM 421 N CYS B 7 -0.626 -7.176 -10.124 1.00 25.00 N ATOM 422 CA CYS B 7 0.811 -7.289 -9.889 1.00 25.00 C ATOM 423 C CYS B 7 1.576 -6.960 -11.171 1.00 25.00 C ATOM 424 O CYS B 7 0.997 -6.989 -12.264 1.00 25.00 O ATOM 425 CB CYS B 7 1.117 -8.718 -9.438 1.00 25.00 C ATOM 426 SG CYS B 7 2.362 -8.834 -8.112 1.00 25.00 S ATOM 0 H CYS B 7 -0.927 -7.490 -11.047 1.00 25.00 H new ATOM 0 HA CYS B 7 1.122 -6.585 -9.117 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.193 -9.184 -9.095 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.464 -9.292 -10.298 1.00 25.00 H new ATOM 431 N GLY B 8 2.861 -6.658 -11.043 1.00 25.00 N ATOM 432 CA GLY B 8 3.718 -6.407 -12.197 1.00 25.00 C ATOM 433 C GLY B 8 3.174 -5.449 -13.246 1.00 25.00 C ATOM 434 O GLY B 8 2.569 -4.414 -12.939 1.00 25.00 O ATOM 0 H GLY B 8 3.337 -6.580 -10.144 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.670 -6.016 -11.837 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.928 -7.361 -12.681 1.00 25.00 H new ATOM 438 N SER B 9 3.357 -5.822 -14.502 1.00 25.00 N ATOM 439 CA SER B 9 2.886 -5.024 -15.628 1.00 25.00 C ATOM 440 C SER B 9 1.369 -4.860 -15.612 1.00 25.00 C ATOM 441 O SER B 9 0.858 -3.845 -16.057 1.00 25.00 O ATOM 442 CB SER B 9 3.308 -5.692 -16.933 1.00 25.00 C ATOM 443 OG SER B 9 2.938 -7.062 -16.917 1.00 25.00 O ATOM 0 H SER B 9 3.834 -6.682 -14.772 1.00 25.00 H new ATOM 0 HA SER B 9 3.332 -4.033 -15.546 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.837 -5.189 -17.778 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.386 -5.599 -17.067 1.00 25.00 H new ATOM 0 HG SER B 9 3.210 -7.484 -17.758 1.00 25.00 H new ATOM 449 N HIS B 10 0.641 -5.822 -15.058 1.00 25.00 N ATOM 450 CA HIS B 10 -0.808 -5.688 -14.933 1.00 25.00 C ATOM 451 C HIS B 10 -1.152 -4.563 -13.960 1.00 25.00 C ATOM 452 O HIS B 10 -2.083 -3.793 -14.188 1.00 25.00 O ATOM 453 CB HIS B 10 -1.448 -7.002 -14.491 1.00 25.00 C ATOM 454 CG HIS B 10 -2.800 -7.213 -15.084 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.594 -8.337 -14.853 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.526 -6.450 -15.941 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.717 -8.215 -15.548 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.695 -7.088 -16.208 1.00 25.00 N ATOM 0 H HIS B 10 1.023 -6.694 -14.692 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.213 -5.437 -15.913 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.799 -7.831 -14.774 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.527 -7.015 -13.404 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.224 -5.494 -16.344 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.523 -8.934 -15.565 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.433 -6.744 -16.822 1.00 25.00 H new ATOM 467 N LEU B 11 -0.367 -4.438 -12.903 1.00 25.00 N ATOM 468 CA LEU B 11 -0.546 -3.338 -11.948 1.00 25.00 C ATOM 469 C LEU B 11 -0.241 -2.009 -12.629 1.00 25.00 C ATOM 470 O LEU B 11 -0.991 -1.049 -12.494 1.00 25.00 O ATOM 471 CB LEU B 11 0.392 -3.505 -10.748 1.00 25.00 C ATOM 472 CG LEU B 11 -0.171 -3.160 -9.363 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.919 -3.424 -8.319 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.659 -1.727 -9.261 1.00 25.00 C ATOM 0 H LEU B 11 0.397 -5.075 -12.678 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.579 -3.353 -11.600 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.731 -4.541 -10.726 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.272 -2.885 -10.919 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.042 -3.790 -9.186 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.538 -3.184 -7.326 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.208 -4.474 -8.353 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.787 -2.801 -8.534 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.045 -1.545 -8.258 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.168 -1.046 -9.461 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.451 -1.560 -9.991 1.00 25.00 H new ATOM 486 N VAL B 12 0.854 -1.966 -13.388 1.00 25.00 N ATOM 487 CA VAL B 12 1.224 -0.736 -14.103 1.00 25.00 C ATOM 488 C VAL B 12 0.135 -0.370 -15.118 1.00 25.00 C ATOM 489 O VAL B 12 -0.250 0.789 -15.216 1.00 25.00 O ATOM 490 CB VAL B 12 2.596 -0.861 -14.830 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.961 0.460 -15.540 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.701 -1.206 -13.820 1.00 25.00 C ATOM 0 H VAL B 12 1.492 -2.750 -13.525 1.00 25.00 H new ATOM 0 HA VAL B 12 1.319 0.052 -13.356 1.00 25.00 H new ATOM 0 HB VAL B 12 2.512 -1.655 -15.572 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.923 0.350 -16.041 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.194 0.702 -16.276 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.024 1.263 -14.805 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.655 -1.291 -14.340 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.766 -0.419 -13.069 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.467 -2.153 -13.334 1.00 25.00 H new ATOM 502 N GLU B 13 -0.411 -1.355 -15.814 1.00 25.00 N ATOM 503 CA GLU B 13 -1.512 -1.122 -16.761 1.00 25.00 C ATOM 504 C GLU B 13 -2.711 -0.523 -16.055 1.00 25.00 C ATOM 505 O GLU B 13 -3.305 0.423 -16.544 1.00 25.00 O ATOM 506 CB GLU B 13 -1.951 -2.436 -17.406 1.00 25.00 C ATOM 507 CG GLU B 13 -1.094 -2.865 -18.569 1.00 25.00 C ATOM 508 CD GLU B 13 -1.301 -4.306 -18.929 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.231 -4.972 -18.545 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.364 -4.792 -19.666 1.00 25.00 O ATOM 0 H GLU B 13 -0.115 -2.329 -15.747 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.147 -0.433 -17.522 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.939 -3.221 -16.650 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.982 -2.336 -17.745 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.320 -2.241 -19.434 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.045 -2.701 -18.324 1.00 25.00 H new ATOM 518 N ALA B 14 -3.066 -1.060 -14.896 1.00 25.00 N ATOM 519 CA ALA B 14 -4.196 -0.521 -14.153 1.00 25.00 C ATOM 520 C ALA B 14 -3.936 0.928 -13.767 1.00 25.00 C ATOM 521 O ALA B 14 -4.817 1.763 -13.920 1.00 25.00 O ATOM 522 CB ALA B 14 -4.455 -1.355 -12.929 1.00 25.00 C ATOM 0 H ALA B 14 -2.598 -1.853 -14.457 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.080 -0.552 -14.789 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.302 -0.943 -12.381 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.679 -2.379 -13.227 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.572 -1.348 -12.291 1.00 25.00 H new ATOM 528 N LEU B 15 -2.730 1.226 -13.297 1.00 25.00 N ATOM 529 CA LEU B 15 -2.368 2.591 -12.906 1.00 25.00 C ATOM 530 C LEU B 15 -2.391 3.517 -14.120 1.00 25.00 C ATOM 531 O LEU B 15 -2.828 4.654 -14.031 1.00 25.00 O ATOM 532 CB LEU B 15 -0.984 2.609 -12.248 1.00 25.00 C ATOM 533 CG LEU B 15 -0.956 3.189 -10.820 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.398 2.923 -10.177 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.247 4.691 -10.801 1.00 25.00 C ATOM 0 H LEU B 15 -1.983 0.542 -13.176 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.101 2.949 -12.183 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.597 1.590 -12.219 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.307 3.189 -12.874 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.742 2.692 -10.252 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.409 3.336 -9.168 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.574 1.848 -10.131 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.182 3.394 -10.771 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.216 5.055 -9.774 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.497 5.214 -11.394 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.235 4.875 -11.222 1.00 25.00 H new ATOM 547 N TYR B 16 -1.981 3.013 -15.269 1.00 25.00 N ATOM 548 CA TYR B 16 -2.050 3.795 -16.495 1.00 25.00 C ATOM 549 C TYR B 16 -3.500 4.073 -16.892 1.00 25.00 C ATOM 550 O TYR B 16 -3.833 5.190 -17.265 1.00 25.00 O ATOM 551 CB TYR B 16 -1.352 3.082 -17.653 1.00 25.00 C ATOM 552 CG TYR B 16 -1.648 3.745 -18.976 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.996 4.939 -19.347 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.609 3.205 -19.853 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.309 5.588 -20.571 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.926 3.846 -21.077 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.273 5.038 -21.419 1.00 25.00 C ATOM 558 OH TYR B 16 -2.592 5.680 -22.592 1.00 25.00 O ATOM 0 H TYR B 16 -1.599 2.074 -15.382 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.540 4.737 -16.294 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.276 3.077 -17.481 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.675 2.041 -17.687 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.250 5.365 -18.693 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.113 2.287 -19.588 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.804 6.503 -20.845 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.664 3.420 -21.740 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.279 5.168 -23.069 1.00 25.00 H new ATOM 568 N LEU B 17 -4.368 3.079 -16.817 1.00 25.00 N ATOM 569 CA LEU B 17 -5.742 3.274 -17.257 1.00 25.00 C ATOM 570 C LEU B 17 -6.456 4.257 -16.347 1.00 25.00 C ATOM 571 O LEU B 17 -7.188 5.116 -16.814 1.00 25.00 O ATOM 572 CB LEU B 17 -6.481 1.931 -17.284 1.00 25.00 C ATOM 573 CG LEU B 17 -5.986 0.953 -18.369 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.520 -0.451 -18.093 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.388 1.396 -19.772 1.00 25.00 C ATOM 0 H LEU B 17 -4.154 2.146 -16.464 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.732 3.687 -18.266 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.379 1.455 -16.309 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.544 2.118 -17.438 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.897 0.947 -18.327 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.165 -1.134 -18.865 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.167 -0.789 -17.119 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.610 -0.433 -18.098 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.017 0.676 -20.501 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.475 1.453 -19.838 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -5.960 2.377 -19.980 1.00 25.00 H new ATOM 587 N VAL B 18 -6.238 4.148 -15.048 1.00 25.00 N ATOM 588 CA VAL B 18 -6.917 5.030 -14.105 1.00 25.00 C ATOM 589 C VAL B 18 -6.280 6.427 -14.006 1.00 25.00 C ATOM 590 O VAL B 18 -6.976 7.420 -13.771 1.00 25.00 O ATOM 591 CB VAL B 18 -7.011 4.349 -12.695 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.644 4.188 -12.043 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.914 5.122 -11.789 1.00 25.00 C ATOM 0 H VAL B 18 -5.606 3.469 -14.623 1.00 25.00 H new ATOM 0 HA VAL B 18 -7.923 5.190 -14.494 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.427 3.354 -12.854 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.759 3.712 -11.069 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.009 3.569 -12.677 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.184 5.168 -11.916 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.963 4.630 -10.818 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.526 6.133 -11.665 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.913 5.168 -12.223 1.00 25.00 H new ATOM 603 N CYS B 19 -4.968 6.514 -14.155 1.00 25.00 N ATOM 604 CA CYS B 19 -4.268 7.778 -13.948 1.00 25.00 C ATOM 605 C CYS B 19 -3.383 8.296 -15.083 1.00 25.00 C ATOM 606 O CYS B 19 -3.199 9.503 -15.216 1.00 25.00 O ATOM 607 CB CYS B 19 -3.406 7.634 -12.725 1.00 25.00 C ATOM 608 SG CYS B 19 -4.259 8.031 -11.175 1.00 25.00 S ATOM 0 H CYS B 19 -4.367 5.732 -14.417 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.065 8.517 -13.865 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.035 6.610 -12.672 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.537 8.283 -12.827 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.440 7.877 -10.177 1.00 25.00 H new ATOM 613 N GLY B 20 -2.857 7.417 -15.916 1.00 25.00 N ATOM 614 CA GLY B 20 -2.040 7.860 -17.035 1.00 25.00 C ATOM 615 C GLY B 20 -2.907 8.478 -18.101 1.00 25.00 C ATOM 616 O GLY B 20 -2.519 9.424 -18.757 1.00 25.00 O ATOM 0 H GLY B 20 -2.977 6.407 -15.843 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.302 8.585 -16.691 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.489 7.016 -17.449 1.00 25.00 H new