USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 5 GLN : amide:sc= -0.169 X(o=1,f=1) USER MOD Set 1.2: A 8 THR OG1 : rot -96:sc= 1.19 USER MOD Set 1.3: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.155 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.32 X(o=0.32,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.918 K(o=0.92,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= 0 USER MOD Single : B 4 GLN : amide:sc=-0.00901 X(o=-0.009,f=-0.28) USER MOD Single : B 5 HIS :FLIP no HD1:sc= 0.00196 F(o=-0.52,f=0.002) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.801 K(o=0.8,f=-2.5!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.673 3.064 -5.841 1.00 0.00 N ATOM 11 CA ILE A 2 -3.375 2.361 -5.925 1.00 0.00 C ATOM 12 C ILE A 2 -2.555 2.812 -7.141 1.00 0.00 C ATOM 13 O ILE A 2 -1.332 2.921 -7.060 1.00 0.00 O ATOM 14 CB ILE A 2 -3.595 0.832 -5.911 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.291 0.067 -6.225 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.678 0.442 -6.917 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.301 -1.443 -5.984 1.00 0.00 C ATOM 0 HA ILE A 2 -2.787 2.627 -5.046 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.916 0.556 -4.907 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.038 0.242 -7.271 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.490 0.501 -5.626 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.822 -0.638 -6.896 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.613 0.938 -6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.372 0.748 -7.918 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.327 -1.859 -6.243 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.513 -1.642 -4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.070 -1.905 -6.604 1.00 0.00 H new ATOM 29 N VAL A 3 -3.222 3.125 -8.255 1.00 0.00 N ATOM 30 CA VAL A 3 -2.616 3.665 -9.478 1.00 0.00 C ATOM 31 C VAL A 3 -1.703 4.846 -9.184 1.00 0.00 C ATOM 32 O VAL A 3 -0.644 4.959 -9.783 1.00 0.00 O ATOM 33 CB VAL A 3 -3.694 4.172 -10.450 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.118 4.324 -11.865 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.914 3.252 -10.577 1.00 0.00 C ATOM 0 H VAL A 3 -4.232 3.006 -8.334 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.046 2.846 -9.916 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.015 5.123 -10.024 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.896 4.684 -12.538 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.295 5.038 -11.848 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.754 3.358 -12.215 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.624 3.685 -11.282 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.596 2.274 -10.937 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.390 3.143 -9.603 1.00 0.00 H new ATOM 45 N GLU A 4 -2.070 5.714 -8.240 1.00 0.00 N ATOM 46 CA GLU A 4 -1.253 6.877 -7.896 1.00 0.00 C ATOM 47 C GLU A 4 0.116 6.464 -7.313 1.00 0.00 C ATOM 48 O GLU A 4 1.132 7.100 -7.594 1.00 0.00 O ATOM 49 CB GLU A 4 -2.044 7.770 -6.926 1.00 0.00 C ATOM 50 CG GLU A 4 -1.330 9.094 -6.628 1.00 0.00 C ATOM 51 CD GLU A 4 -2.211 10.010 -5.756 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.099 9.960 -4.506 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.010 10.799 -6.316 1.00 0.00 O ATOM 0 H GLU A 4 -2.931 5.632 -7.699 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.034 7.442 -8.802 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.027 7.979 -7.349 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.207 7.231 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.387 8.897 -6.118 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.087 9.599 -7.563 1.00 0.00 H new ATOM 60 N GLN A 5 0.158 5.359 -6.559 1.00 0.00 N ATOM 61 CA GLN A 5 1.389 4.752 -6.045 1.00 0.00 C ATOM 62 C GLN A 5 2.170 4.023 -7.140 1.00 0.00 C ATOM 63 O GLN A 5 3.371 4.233 -7.281 1.00 0.00 O ATOM 64 CB GLN A 5 1.039 3.759 -4.925 1.00 0.00 C ATOM 65 CG GLN A 5 2.243 3.282 -4.092 1.00 0.00 C ATOM 66 CD GLN A 5 2.979 4.414 -3.375 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.682 4.777 -2.244 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.966 5.024 -4.002 1.00 0.00 N ATOM 0 H GLN A 5 -0.683 4.851 -6.284 1.00 0.00 H new ATOM 0 HA GLN A 5 2.020 5.554 -5.662 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.314 4.225 -4.258 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.552 2.890 -5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.899 2.558 -3.353 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.943 2.762 -4.746 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.227 4.735 -4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.468 5.785 -3.544 1.00 0.00 H new ATOM 77 N CYS A 6 1.479 3.166 -7.890 1.00 0.00 N ATOM 78 CA CYS A 6 2.067 2.281 -8.899 1.00 0.00 C ATOM 79 C CYS A 6 2.483 2.978 -10.190 1.00 0.00 C ATOM 80 O CYS A 6 3.350 2.464 -10.883 1.00 0.00 O ATOM 81 CB CYS A 6 1.142 1.115 -9.207 1.00 0.00 C ATOM 82 SG CYS A 6 0.737 0.119 -7.744 1.00 0.00 S ATOM 0 H CYS A 6 0.467 3.064 -7.812 1.00 0.00 H new ATOM 0 HA CYS A 6 2.989 1.913 -8.448 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.220 1.497 -9.645 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.610 0.476 -9.956 1.00 0.00 H new ATOM 87 N CYS A 7 1.896 4.121 -10.535 1.00 0.00 N ATOM 88 CA CYS A 7 2.264 4.853 -11.739 1.00 0.00 C ATOM 89 C CYS A 7 3.472 5.772 -11.489 1.00 0.00 C ATOM 90 O CYS A 7 4.304 5.970 -12.378 1.00 0.00 O ATOM 91 CB CYS A 7 1.028 5.619 -12.228 1.00 0.00 C ATOM 92 SG CYS A 7 1.303 6.597 -13.722 1.00 0.00 S ATOM 0 H CYS A 7 1.156 4.562 -9.990 1.00 0.00 H new ATOM 0 HA CYS A 7 2.582 4.162 -12.519 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.225 4.907 -12.417 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.687 6.281 -11.432 1.00 0.00 H new ATOM 97 N THR A 8 3.604 6.299 -10.265 1.00 0.00 N ATOM 98 CA THR A 8 4.733 7.152 -9.851 1.00 0.00 C ATOM 99 C THR A 8 5.926 6.345 -9.356 1.00 0.00 C ATOM 100 O THR A 8 7.074 6.704 -9.634 1.00 0.00 O ATOM 101 CB THR A 8 4.334 8.129 -8.736 1.00 0.00 C ATOM 102 OG1 THR A 8 3.884 7.457 -7.580 1.00 0.00 O ATOM 103 CG2 THR A 8 3.225 9.064 -9.197 1.00 0.00 C ATOM 0 H THR A 8 2.922 6.145 -9.522 1.00 0.00 H new ATOM 0 HA THR A 8 5.015 7.702 -10.749 1.00 0.00 H new ATOM 0 HB THR A 8 5.233 8.698 -8.497 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.905 7.408 -7.590 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.963 9.745 -8.387 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.568 9.639 -10.057 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.349 8.479 -9.477 1.00 0.00 H new ATOM 111 N SER A 9 5.660 5.250 -8.644 1.00 0.00 N ATOM 112 CA SER A 9 6.664 4.395 -8.005 1.00 0.00 C ATOM 113 C SER A 9 6.371 2.918 -8.278 1.00 0.00 C ATOM 114 O SER A 9 5.346 2.556 -8.846 1.00 0.00 O ATOM 115 CB SER A 9 6.732 4.624 -6.483 1.00 0.00 C ATOM 116 OG SER A 9 6.505 5.975 -6.102 1.00 0.00 O ATOM 0 H SER A 9 4.707 4.921 -8.490 1.00 0.00 H new ATOM 0 HA SER A 9 7.628 4.665 -8.437 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.994 3.988 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.711 4.312 -6.120 1.00 0.00 H new ATOM 0 HG SER A 9 6.560 6.053 -5.127 1.00 0.00 H new ATOM 122 N ILE A 10 7.279 2.033 -7.881 1.00 0.00 N ATOM 123 CA ILE A 10 7.190 0.601 -8.196 1.00 0.00 C ATOM 124 C ILE A 10 6.157 -0.172 -7.355 1.00 0.00 C ATOM 125 O ILE A 10 5.968 0.084 -6.164 1.00 0.00 O ATOM 126 CB ILE A 10 8.585 -0.045 -8.156 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.257 0.200 -6.781 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.399 0.518 -9.334 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.652 -0.396 -6.629 1.00 0.00 C ATOM 0 H ILE A 10 8.101 2.283 -7.331 1.00 0.00 H new ATOM 0 HA ILE A 10 6.806 0.533 -9.214 1.00 0.00 H new ATOM 0 HB ILE A 10 8.521 -1.128 -8.266 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.317 1.275 -6.609 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.616 -0.212 -6.002 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.396 0.077 -9.331 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.898 0.276 -10.271 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.481 1.600 -9.235 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.037 -0.171 -5.634 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.603 -1.477 -6.763 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.315 0.033 -7.380 1.00 0.00 H new ATOM 141 N CYS A 11 5.528 -1.162 -7.994 1.00 0.00 N ATOM 142 CA CYS A 11 4.565 -2.109 -7.439 1.00 0.00 C ATOM 143 C CYS A 11 4.845 -3.552 -7.914 1.00 0.00 C ATOM 144 O CYS A 11 5.673 -3.799 -8.796 1.00 0.00 O ATOM 145 CB CYS A 11 3.147 -1.652 -7.807 1.00 0.00 C ATOM 146 SG CYS A 11 2.532 -0.235 -6.869 1.00 0.00 S ATOM 0 H CYS A 11 5.693 -1.333 -8.986 1.00 0.00 H new ATOM 0 HA CYS A 11 4.662 -2.123 -6.353 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.126 -1.403 -8.868 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.463 -2.488 -7.662 1.00 0.00 H new ATOM 151 N SER A 12 4.148 -4.500 -7.283 1.00 0.00 N ATOM 152 CA SER A 12 4.228 -5.962 -7.437 1.00 0.00 C ATOM 153 C SER A 12 2.886 -6.565 -6.974 1.00 0.00 C ATOM 154 O SER A 12 1.991 -5.814 -6.575 1.00 0.00 O ATOM 155 CB SER A 12 5.432 -6.441 -6.605 1.00 0.00 C ATOM 156 OG SER A 12 5.471 -7.845 -6.431 1.00 0.00 O ATOM 0 H SER A 12 3.448 -4.244 -6.587 1.00 0.00 H new ATOM 0 HA SER A 12 4.384 -6.279 -8.468 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.352 -6.117 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.402 -5.962 -5.627 1.00 0.00 H new ATOM 0 HG SER A 12 6.257 -8.087 -5.898 1.00 0.00 H new ATOM 162 N LEU A 13 2.712 -7.891 -6.941 1.00 0.00 N ATOM 163 CA LEU A 13 1.513 -8.518 -6.344 1.00 0.00 C ATOM 164 C LEU A 13 1.326 -8.127 -4.867 1.00 0.00 C ATOM 165 O LEU A 13 0.201 -8.023 -4.383 1.00 0.00 O ATOM 166 CB LEU A 13 1.455 -10.053 -6.545 1.00 0.00 C ATOM 167 CG LEU A 13 2.768 -10.844 -6.644 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.588 -10.802 -5.356 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.454 -12.313 -6.948 1.00 0.00 C ATOM 0 H LEU A 13 3.385 -8.558 -7.320 1.00 0.00 H new ATOM 0 HA LEU A 13 0.666 -8.112 -6.897 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.881 -10.471 -5.718 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.887 -10.244 -7.456 1.00 0.00 H new ATOM 0 HG LEU A 13 3.353 -10.379 -7.437 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.503 -11.379 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.841 -9.769 -5.119 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.005 -11.229 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.384 -12.877 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.839 -12.727 -6.149 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.915 -12.382 -7.893 1.00 0.00 H new ATOM 181 N TYR A 14 2.429 -7.790 -4.205 1.00 0.00 N ATOM 182 CA TYR A 14 2.513 -7.145 -2.897 1.00 0.00 C ATOM 183 C TYR A 14 1.615 -5.890 -2.774 1.00 0.00 C ATOM 184 O TYR A 14 1.175 -5.551 -1.672 1.00 0.00 O ATOM 185 CB TYR A 14 4.005 -6.826 -2.736 1.00 0.00 C ATOM 186 CG TYR A 14 4.355 -5.777 -1.709 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.998 -5.965 -0.365 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.010 -4.605 -2.121 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.275 -4.958 0.578 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.301 -3.599 -1.178 1.00 0.00 C ATOM 191 CZ TYR A 14 4.926 -3.768 0.173 1.00 0.00 C ATOM 192 OH TYR A 14 5.192 -2.781 1.078 1.00 0.00 O ATOM 0 H TYR A 14 3.353 -7.973 -4.596 1.00 0.00 H new ATOM 0 HA TYR A 14 2.139 -7.790 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.526 -7.747 -2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.392 -6.502 -3.702 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.513 -6.879 -0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.289 -4.475 -3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.991 -5.093 1.611 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.811 -2.699 -1.488 1.00 0.00 H new ATOM 0 HH TYR A 14 5.644 -2.037 0.627 1.00 0.00 H new ATOM 202 N GLN A 15 1.298 -5.200 -3.880 1.00 0.00 N ATOM 203 CA GLN A 15 0.361 -4.082 -3.919 1.00 0.00 C ATOM 204 C GLN A 15 -0.912 -4.433 -4.705 1.00 0.00 C ATOM 205 O GLN A 15 -2.018 -4.234 -4.201 1.00 0.00 O ATOM 206 CB GLN A 15 1.096 -2.882 -4.523 1.00 0.00 C ATOM 207 CG GLN A 15 2.425 -2.574 -3.808 1.00 0.00 C ATOM 208 CD GLN A 15 2.237 -1.858 -2.470 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.340 -0.641 -2.361 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.932 -2.570 -1.405 1.00 0.00 N ATOM 0 H GLN A 15 1.700 -5.415 -4.792 1.00 0.00 H new ATOM 0 HA GLN A 15 0.024 -3.840 -2.911 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.292 -3.075 -5.578 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.451 -2.005 -4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.965 -3.506 -3.641 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.046 -1.958 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.842 -3.583 -1.478 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.785 -2.108 -0.508 1.00 0.00 H new ATOM 219 N LEU A 16 -0.773 -4.992 -5.909 1.00 0.00 N ATOM 220 CA LEU A 16 -1.875 -5.216 -6.856 1.00 0.00 C ATOM 221 C LEU A 16 -2.838 -6.329 -6.421 1.00 0.00 C ATOM 222 O LEU A 16 -3.992 -6.310 -6.840 1.00 0.00 O ATOM 223 CB LEU A 16 -1.292 -5.581 -8.225 1.00 0.00 C ATOM 224 CG LEU A 16 -0.720 -4.495 -9.136 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.823 -3.627 -9.712 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.246 -3.553 -8.448 1.00 0.00 C ATOM 0 H LEU A 16 0.129 -5.310 -6.264 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.449 -4.290 -6.895 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.499 -6.309 -8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.077 -6.090 -8.784 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.187 -5.051 -9.907 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.386 -2.863 -10.356 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.506 -4.245 -10.294 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.370 -3.148 -8.900 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.605 -2.814 -9.164 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.262 -3.047 -7.627 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.091 -4.120 -8.057 1.00 0.00 H new ATOM 238 N GLU A 17 -2.431 -7.292 -5.586 1.00 0.00 N ATOM 239 CA GLU A 17 -3.327 -8.404 -5.203 1.00 0.00 C ATOM 240 C GLU A 17 -4.402 -7.951 -4.197 1.00 0.00 C ATOM 241 O GLU A 17 -5.330 -8.686 -3.867 1.00 0.00 O ATOM 242 CB GLU A 17 -2.533 -9.646 -4.763 1.00 0.00 C ATOM 243 CG GLU A 17 -3.268 -10.942 -5.138 1.00 0.00 C ATOM 244 CD GLU A 17 -2.658 -12.229 -4.547 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.297 -13.298 -4.699 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.551 -12.208 -3.952 1.00 0.00 O ATOM 0 H GLU A 17 -1.503 -7.330 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.880 -8.715 -6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.549 -9.635 -5.231 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.374 -9.615 -3.685 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.304 -10.864 -4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.286 -11.031 -6.224 1.00 0.00 H new ATOM 253 N ASN A 18 -4.313 -6.685 -3.778 1.00 0.00 N ATOM 254 CA ASN A 18 -5.360 -5.986 -3.039 1.00 0.00 C ATOM 255 C ASN A 18 -6.532 -5.571 -3.940 1.00 0.00 C ATOM 256 O ASN A 18 -7.616 -5.293 -3.422 1.00 0.00 O ATOM 257 CB ASN A 18 -4.770 -4.738 -2.360 1.00 0.00 C ATOM 258 CG ASN A 18 -3.809 -5.083 -1.233 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.199 -5.470 -0.141 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.523 -4.970 -1.473 1.00 0.00 N ATOM 0 H ASN A 18 -3.490 -6.107 -3.949 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.747 -6.678 -2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.249 -4.136 -3.105 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.581 -4.126 -1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.846 -5.205 -0.747 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.201 -4.647 -2.385 1.00 0.00 H new ATOM 267 N TYR A 19 -6.349 -5.519 -5.268 1.00 0.00 N ATOM 268 CA TYR A 19 -7.442 -5.136 -6.166 1.00 0.00 C ATOM 269 C TYR A 19 -8.379 -6.305 -6.477 1.00 0.00 C ATOM 270 O TYR A 19 -9.558 -6.094 -6.782 1.00 0.00 O ATOM 271 CB TYR A 19 -6.865 -4.699 -7.495 1.00 0.00 C ATOM 272 CG TYR A 19 -6.437 -3.274 -7.672 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.413 -2.271 -7.754 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.155 -3.072 -8.182 1.00 0.00 C ATOM 275 CE1 TYR A 19 -7.152 -1.120 -8.519 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.923 -1.994 -9.045 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.947 -1.032 -9.249 1.00 0.00 C ATOM 278 OH TYR A 19 -5.783 -0.015 -10.129 1.00 0.00 O ATOM 0 H TYR A 19 -5.468 -5.734 -5.736 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.996 -4.344 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.000 -5.330 -7.701 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.608 -4.917 -8.263 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.354 -2.381 -7.236 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.350 -3.740 -7.914 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.867 -0.311 -8.548 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.974 -1.895 -9.551 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.288 0.767 -9.823 1.00 0.00 H new ATOM 288 N CYS A 20 -7.829 -7.523 -6.484 1.00 0.00 N ATOM 289 CA CYS A 20 -8.563 -8.708 -6.899 1.00 0.00 C ATOM 290 C CYS A 20 -9.839 -8.926 -6.071 1.00 0.00 C ATOM 291 O CYS A 20 -9.884 -8.641 -4.871 1.00 0.00 O ATOM 292 CB CYS A 20 -7.697 -9.963 -6.838 1.00 0.00 C ATOM 293 SG CYS A 20 -6.000 -9.844 -7.454 1.00 0.00 S ATOM 0 H CYS A 20 -6.866 -7.708 -6.202 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.853 -8.529 -7.934 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.655 -10.291 -5.799 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.204 -10.748 -7.400 1.00 0.00 H new ATOM 385 N GLN B 4 7.935 -2.998 -10.892 1.00 0.00 N ATOM 386 CA GLN B 4 7.706 -2.126 -12.056 1.00 0.00 C ATOM 387 C GLN B 4 6.699 -1.002 -11.753 1.00 0.00 C ATOM 388 O GLN B 4 5.935 -1.108 -10.797 1.00 0.00 O ATOM 389 CB GLN B 4 7.238 -2.982 -13.256 1.00 0.00 C ATOM 390 CG GLN B 4 6.200 -4.061 -12.909 1.00 0.00 C ATOM 391 CD GLN B 4 5.522 -4.677 -14.134 1.00 0.00 C ATOM 392 OE1 GLN B 4 5.968 -4.573 -15.270 1.00 0.00 O ATOM 393 NE2 GLN B 4 4.409 -5.354 -13.947 1.00 0.00 N ATOM 0 HA GLN B 4 8.648 -1.637 -12.305 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.816 -2.321 -14.013 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.108 -3.464 -13.702 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.687 -4.852 -12.338 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.438 -3.625 -12.263 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.023 -5.451 -13.008 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.933 -5.782 -14.741 1.00 0.00 H new ATOM 402 N HIS B 5 6.702 0.067 -12.564 1.00 0.00 N ATOM 403 CA HIS B 5 5.827 1.246 -12.420 1.00 0.00 C ATOM 404 C HIS B 5 4.928 1.491 -13.649 1.00 0.00 C ATOM 405 O HIS B 5 5.400 1.612 -14.781 1.00 0.00 O ATOM 406 CB HIS B 5 6.623 2.485 -12.005 1.00 0.00 C ATOM 407 CG HIS B 5 7.754 2.956 -12.896 1.00 0.00 C ATOM 408 ND1 HIS B 5 8.211 2.396 -14.064 1.00 0.00 N flip ATOM 409 CD2 HIS B 5 8.552 4.054 -12.645 1.00 0.00 C flip ATOM 410 CE1 HIS B 5 9.297 3.161 -14.520 1.00 0.00 C flip ATOM 411 NE2 HIS B 5 9.463 4.152 -13.626 1.00 0.00 N flip ATOM 0 H HIS B 5 7.332 0.139 -13.363 1.00 0.00 H new ATOM 0 HA HIS B 5 5.135 1.025 -11.607 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.919 3.310 -11.901 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.039 2.294 -11.016 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.459 4.722 -11.801 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.882 2.988 -15.411 1.00 0.00 H new ATOM 0 HE2 HIS B 5 10.180 4.875 -13.685 1.00 0.00 H new ATOM 419 N LEU B 6 3.614 1.549 -13.423 1.00 0.00 N ATOM 420 CA LEU B 6 2.569 1.480 -14.437 1.00 0.00 C ATOM 421 C LEU B 6 1.357 2.382 -14.146 1.00 0.00 C ATOM 422 O LEU B 6 0.897 2.473 -13.009 1.00 0.00 O ATOM 423 CB LEU B 6 2.032 0.042 -14.465 1.00 0.00 C ATOM 424 CG LEU B 6 2.948 -1.174 -14.380 1.00 0.00 C ATOM 425 CD1 LEU B 6 4.169 -1.214 -15.297 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.274 -1.590 -12.949 1.00 0.00 C ATOM 0 H LEU B 6 3.235 1.650 -12.481 1.00 0.00 H new ATOM 0 HA LEU B 6 3.023 1.807 -15.372 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.323 -0.043 -13.641 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.462 -0.061 -15.388 1.00 0.00 H new ATOM 0 HG LEU B 6 2.311 -1.944 -14.816 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.724 -2.136 -15.124 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.845 -1.175 -16.337 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.811 -0.359 -15.085 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.929 -2.461 -12.964 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.774 -0.768 -12.436 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.352 -1.838 -12.423 1.00 0.00 H new ATOM 438 N CYS B 7 0.756 2.925 -15.198 1.00 0.00 N ATOM 439 CA CYS B 7 -0.486 3.701 -15.182 1.00 0.00 C ATOM 440 C CYS B 7 -1.576 2.969 -15.980 1.00 0.00 C ATOM 441 O CYS B 7 -1.286 2.404 -17.041 1.00 0.00 O ATOM 442 CB CYS B 7 -0.248 5.089 -15.809 1.00 0.00 C ATOM 443 SG CYS B 7 -0.468 6.510 -14.706 1.00 0.00 S ATOM 0 H CYS B 7 1.140 2.833 -16.138 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.809 3.818 -14.148 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.767 5.117 -16.206 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.925 5.204 -16.656 1.00 0.00 H new ATOM 448 N GLY B 8 -2.822 2.994 -15.495 1.00 0.00 N ATOM 449 CA GLY B 8 -4.009 2.574 -16.258 1.00 0.00 C ATOM 450 C GLY B 8 -3.895 1.178 -16.873 1.00 0.00 C ATOM 451 O GLY B 8 -3.899 0.182 -16.151 1.00 0.00 O ATOM 0 H GLY B 8 -3.040 3.310 -14.550 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.878 2.600 -15.600 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.190 3.296 -17.054 1.00 0.00 H new ATOM 455 N SER B 9 -3.780 1.090 -18.199 1.00 0.00 N ATOM 456 CA SER B 9 -3.722 -0.177 -18.946 1.00 0.00 C ATOM 457 C SER B 9 -2.516 -1.050 -18.591 1.00 0.00 C ATOM 458 O SER B 9 -2.665 -2.264 -18.481 1.00 0.00 O ATOM 459 CB SER B 9 -3.672 0.113 -20.452 1.00 0.00 C ATOM 460 OG SER B 9 -4.735 0.969 -20.853 1.00 0.00 O ATOM 0 H SER B 9 -3.723 1.912 -18.800 1.00 0.00 H new ATOM 0 HA SER B 9 -4.620 -0.728 -18.668 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.717 0.575 -20.703 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.729 -0.824 -21.006 1.00 0.00 H new ATOM 0 HG SER B 9 -4.675 1.136 -21.817 1.00 0.00 H new ATOM 466 N HIS B 10 -1.336 -0.466 -18.347 1.00 0.00 N ATOM 467 CA HIS B 10 -0.186 -1.232 -17.839 1.00 0.00 C ATOM 468 C HIS B 10 -0.345 -1.575 -16.361 1.00 0.00 C ATOM 469 O HIS B 10 0.197 -2.575 -15.894 1.00 0.00 O ATOM 470 CB HIS B 10 1.121 -0.466 -18.046 1.00 0.00 C ATOM 471 CG HIS B 10 1.462 -0.333 -19.500 1.00 0.00 C ATOM 472 ND1 HIS B 10 1.806 -1.342 -20.374 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.337 0.814 -20.229 1.00 0.00 C ATOM 474 CE1 HIS B 10 1.914 -0.804 -21.601 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.637 0.512 -21.564 1.00 0.00 N ATOM 0 H HIS B 10 -1.151 0.527 -18.491 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.150 -2.161 -18.408 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.036 0.525 -17.600 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.930 -0.981 -17.528 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.952 -2.322 -20.133 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.056 1.783 -19.845 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.185 -1.351 -22.492 1.00 0.00 H new ATOM 483 N LEU B 11 -1.088 -0.767 -15.604 1.00 0.00 N ATOM 484 CA LEU B 11 -1.316 -1.053 -14.194 1.00 0.00 C ATOM 485 C LEU B 11 -2.286 -2.231 -14.081 1.00 0.00 C ATOM 486 O LEU B 11 -2.033 -3.149 -13.307 1.00 0.00 O ATOM 487 CB LEU B 11 -1.720 0.237 -13.467 1.00 0.00 C ATOM 488 CG LEU B 11 -1.464 0.314 -11.945 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.735 -0.134 -11.235 1.00 0.00 C ATOM 490 CD2 LEU B 11 -0.346 -0.576 -11.402 1.00 0.00 C ATOM 0 H LEU B 11 -1.538 0.083 -15.943 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.411 -1.379 -13.680 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.193 1.067 -13.938 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.785 0.398 -13.637 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.165 1.346 -11.763 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.584 -0.090 -10.156 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.558 0.524 -11.513 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.973 -1.157 -11.527 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.260 -0.436 -10.324 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.576 -1.620 -11.615 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.597 -0.308 -11.879 1.00 0.00 H new ATOM 502 N VAL B 12 -3.295 -2.288 -14.955 1.00 0.00 N ATOM 503 CA VAL B 12 -4.118 -3.484 -15.165 1.00 0.00 C ATOM 504 C VAL B 12 -3.250 -4.623 -15.717 1.00 0.00 C ATOM 505 O VAL B 12 -3.478 -5.757 -15.345 1.00 0.00 O ATOM 506 CB VAL B 12 -5.321 -3.222 -16.102 1.00 0.00 C ATOM 507 CG1 VAL B 12 -6.058 -4.500 -16.525 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.338 -2.322 -15.389 1.00 0.00 C ATOM 0 H VAL B 12 -3.566 -1.499 -15.542 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.529 -3.770 -14.197 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.909 -2.755 -16.997 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.889 -4.241 -17.181 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.370 -5.158 -17.055 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.439 -5.010 -15.640 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.186 -2.137 -16.049 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.686 -2.814 -14.481 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.866 -1.374 -15.130 1.00 0.00 H new ATOM 518 N GLU B 13 -2.209 -4.386 -16.517 1.00 0.00 N ATOM 519 CA GLU B 13 -1.316 -5.459 -17.001 1.00 0.00 C ATOM 520 C GLU B 13 -0.543 -6.129 -15.846 1.00 0.00 C ATOM 521 O GLU B 13 -0.184 -7.301 -15.950 1.00 0.00 O ATOM 522 CB GLU B 13 -0.381 -4.905 -18.089 1.00 0.00 C ATOM 523 CG GLU B 13 0.374 -5.961 -18.905 1.00 0.00 C ATOM 524 CD GLU B 13 1.155 -5.325 -20.080 1.00 0.00 C ATOM 525 OE1 GLU B 13 1.715 -4.206 -19.936 1.00 0.00 O ATOM 526 OE2 GLU B 13 1.220 -5.953 -21.167 1.00 0.00 O ATOM 0 H GLU B 13 -1.956 -3.456 -16.850 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.925 -6.246 -17.446 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.969 -4.293 -18.773 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.347 -4.245 -17.617 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.066 -6.497 -18.255 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.332 -6.695 -19.292 1.00 0.00 H new ATOM 533 N ALA B 14 -0.345 -5.425 -14.720 1.00 0.00 N ATOM 534 CA ALA B 14 0.137 -6.011 -13.479 1.00 0.00 C ATOM 535 C ALA B 14 -1.038 -6.658 -12.745 1.00 0.00 C ATOM 536 O ALA B 14 -1.015 -7.849 -12.480 1.00 0.00 O ATOM 537 CB ALA B 14 0.815 -4.920 -12.647 1.00 0.00 C ATOM 0 H ALA B 14 -0.520 -4.422 -14.655 1.00 0.00 H new ATOM 0 HA ALA B 14 0.875 -6.790 -13.671 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.180 -5.348 -11.714 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.652 -4.503 -13.207 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.096 -4.131 -12.427 1.00 0.00 H new ATOM 543 N LEU B 15 -2.111 -5.914 -12.484 1.00 0.00 N ATOM 544 CA LEU B 15 -3.332 -6.349 -11.812 1.00 0.00 C ATOM 545 C LEU B 15 -3.873 -7.694 -12.334 1.00 0.00 C ATOM 546 O LEU B 15 -4.097 -8.628 -11.584 1.00 0.00 O ATOM 547 CB LEU B 15 -4.355 -5.230 -12.065 1.00 0.00 C ATOM 548 CG LEU B 15 -5.331 -4.997 -10.935 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.305 -3.915 -11.379 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.023 -6.273 -10.540 1.00 0.00 C ATOM 0 H LEU B 15 -2.153 -4.931 -12.753 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.134 -6.517 -10.753 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.817 -4.302 -12.259 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.917 -5.468 -12.968 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.808 -4.661 -10.040 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.024 -3.724 -10.583 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.756 -3.000 -11.600 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.833 -4.246 -12.273 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.718 -6.072 -9.725 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.571 -6.670 -11.395 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.282 -7.003 -10.213 1.00 0.00 H new ATOM 562 N TYR B 16 -4.013 -7.805 -13.647 1.00 0.00 N ATOM 563 CA TYR B 16 -4.544 -8.949 -14.395 1.00 0.00 C ATOM 564 C TYR B 16 -3.632 -10.175 -14.248 1.00 0.00 C ATOM 565 O TYR B 16 -4.113 -11.302 -14.167 1.00 0.00 O ATOM 566 CB TYR B 16 -4.680 -8.472 -15.859 1.00 0.00 C ATOM 567 CG TYR B 16 -5.571 -9.271 -16.792 1.00 0.00 C ATOM 568 CD1 TYR B 16 -5.372 -10.651 -16.994 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.586 -8.602 -17.507 1.00 0.00 C ATOM 570 CE1 TYR B 16 -6.242 -11.383 -17.816 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.448 -9.329 -18.353 1.00 0.00 C ATOM 572 CZ TYR B 16 -7.296 -10.727 -18.491 1.00 0.00 C ATOM 573 OH TYR B 16 -8.154 -11.424 -19.284 1.00 0.00 O ATOM 0 H TYR B 16 -3.740 -7.044 -14.269 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.513 -9.273 -14.014 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -5.049 -7.447 -15.842 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.681 -8.444 -16.295 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.544 -11.149 -16.512 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.703 -7.533 -17.406 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.106 -12.448 -17.933 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.227 -8.816 -18.897 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.816 -10.812 -19.667 1.00 0.00 H new ATOM 583 N LEU B 17 -2.320 -9.961 -14.124 1.00 0.00 N ATOM 584 CA LEU B 17 -1.318 -11.006 -13.928 1.00 0.00 C ATOM 585 C LEU B 17 -1.289 -11.467 -12.467 1.00 0.00 C ATOM 586 O LEU B 17 -1.229 -12.659 -12.162 1.00 0.00 O ATOM 587 CB LEU B 17 0.035 -10.381 -14.308 1.00 0.00 C ATOM 588 CG LEU B 17 1.250 -11.293 -14.080 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.188 -12.586 -14.896 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.534 -10.545 -14.447 1.00 0.00 C ATOM 0 H LEU B 17 -1.915 -9.025 -14.159 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.545 -11.881 -14.538 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.005 -10.095 -15.359 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.172 -9.466 -13.732 1.00 0.00 H new ATOM 0 HG LEU B 17 1.241 -11.565 -13.024 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.074 -13.188 -14.692 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.296 -13.148 -14.620 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.150 -12.344 -15.958 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.393 -11.195 -14.284 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.496 -10.250 -15.496 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.628 -9.656 -13.823 1.00 0.00 H new ATOM 602 N VAL B 18 -1.365 -10.482 -11.577 1.00 0.00 N ATOM 603 CA VAL B 18 -1.388 -10.593 -10.121 1.00 0.00 C ATOM 604 C VAL B 18 -2.634 -11.353 -9.668 1.00 0.00 C ATOM 605 O VAL B 18 -2.563 -12.249 -8.827 1.00 0.00 O ATOM 606 CB VAL B 18 -1.331 -9.160 -9.555 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.695 -9.169 -8.082 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.083 -8.584 -9.787 1.00 0.00 C ATOM 0 H VAL B 18 -1.416 -9.509 -11.878 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.536 -11.161 -9.748 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.053 -8.524 -10.068 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.652 -8.153 -7.690 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.704 -9.563 -7.959 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.991 -9.798 -7.537 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.133 -7.570 -9.390 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.818 -9.209 -9.280 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.298 -8.566 -10.855 1.00 0.00 H new ATOM 618 N CYS B 19 -3.767 -11.044 -10.291 1.00 0.00 N ATOM 619 CA CYS B 19 -5.036 -11.739 -10.077 1.00 0.00 C ATOM 620 C CYS B 19 -5.124 -13.026 -10.909 1.00 0.00 C ATOM 621 O CYS B 19 -5.891 -13.920 -10.563 1.00 0.00 O ATOM 622 CB CYS B 19 -6.196 -10.794 -10.390 1.00 0.00 C ATOM 623 SG CYS B 19 -6.231 -9.297 -9.385 1.00 0.00 S ATOM 0 H CYS B 19 -3.832 -10.288 -10.973 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.096 -12.038 -9.030 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.144 -10.510 -11.441 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.134 -11.332 -10.252 1.00 0.00 H new ATOM 674 N GLY B 23 -10.376 -12.205 -11.288 1.00 0.00 N ATOM 675 CA GLY B 23 -11.247 -11.023 -11.290 1.00 0.00 C ATOM 676 C GLY B 23 -10.819 -9.950 -10.293 1.00 0.00 C ATOM 677 O GLY B 23 -10.130 -10.230 -9.314 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.260 -10.593 -12.291 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.267 -11.333 -11.063 1.00 0.00 H new ATOM 681 N PHE B 24 -11.179 -8.700 -10.582 1.00 0.00 N ATOM 682 CA PHE B 24 -10.706 -7.473 -9.930 1.00 0.00 C ATOM 683 C PHE B 24 -11.517 -6.211 -10.283 1.00 0.00 C ATOM 684 O PHE B 24 -12.258 -6.173 -11.269 1.00 0.00 O ATOM 685 CB PHE B 24 -9.251 -7.243 -10.356 1.00 0.00 C ATOM 686 CG PHE B 24 -8.955 -7.213 -11.849 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.812 -5.983 -12.509 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.705 -8.409 -12.550 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.432 -5.935 -13.864 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.386 -8.373 -13.918 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.250 -7.135 -14.573 1.00 0.00 C ATOM 0 H PHE B 24 -11.851 -8.502 -11.324 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.819 -7.623 -8.856 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.920 -6.297 -9.928 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.641 -8.027 -9.907 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.995 -5.064 -11.972 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.759 -9.356 -12.034 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.282 -4.984 -14.354 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.246 -9.293 -14.465 1.00 0.00 H new ATOM 0 HZ PHE B 24 -8.005 -7.107 -15.624 1.00 0.00 H new