USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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=-0.00967 X(o=-0.0097,f=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -34:sc= 1.24 USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.52 K(o=0.52,f=0) USER MOD Single : A 19 TYR OH : rot 14:sc= -0.305 USER MOD Single : A 21 ASN : amide:sc= 0.276 K(o=0.28,f=-2.1!) USER MOD Single : B 1 PHE N :NH3+ -108:sc= 0.129 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.597 K(o=0.6,f=-3!) USER MOD Single : B 4 GLN : amide:sc= -0.0265 X(o=-0.026,f=-0.2) USER MOD Single : B 5 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-7.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0341 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 2.389 2.344 -5.592 1.00 25.00 N ATOM 30 CA VAL A 3 3.409 2.309 -6.646 1.00 25.00 C ATOM 31 C VAL A 3 3.880 0.875 -6.874 1.00 25.00 C ATOM 32 O VAL A 3 4.078 0.450 -8.000 1.00 25.00 O ATOM 33 CB VAL A 3 4.599 3.280 -6.331 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.236 2.984 -4.951 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.656 3.221 -7.438 1.00 25.00 C ATOM 0 HA VAL A 3 2.961 2.666 -7.573 1.00 25.00 H new ATOM 0 HB VAL A 3 4.192 4.290 -6.292 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.056 3.679 -4.772 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.484 3.101 -4.171 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.617 1.963 -4.937 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.472 3.903 -7.198 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.043 2.205 -7.518 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.206 3.513 -8.387 1.00 25.00 H new ATOM 45 N GLU A 4 3.987 0.112 -5.799 1.00 25.00 N ATOM 46 CA GLU A 4 4.394 -1.284 -5.884 1.00 25.00 C ATOM 47 C GLU A 4 3.339 -2.084 -6.632 1.00 25.00 C ATOM 48 O GLU A 4 3.652 -2.878 -7.510 1.00 25.00 O ATOM 49 CB GLU A 4 4.551 -1.828 -4.460 1.00 25.00 C ATOM 50 CG GLU A 4 5.012 -3.270 -4.343 1.00 25.00 C ATOM 51 CD GLU A 4 4.891 -3.785 -2.935 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.313 -3.183 -2.049 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.442 -4.930 -2.755 1.00 25.00 O ATOM 0 H GLU A 4 3.797 0.437 -4.851 1.00 25.00 H new ATOM 0 HA GLU A 4 5.338 -1.368 -6.422 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.262 -1.196 -3.928 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.593 -1.731 -3.948 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.420 -3.896 -5.011 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.049 -3.347 -4.670 1.00 25.00 H new ATOM 61 N GLN A 5 2.085 -1.850 -6.278 1.00 25.00 N ATOM 62 CA GLN A 5 0.966 -2.558 -6.875 1.00 25.00 C ATOM 63 C GLN A 5 0.871 -2.256 -8.365 1.00 25.00 C ATOM 64 O GLN A 5 0.654 -3.154 -9.167 1.00 25.00 O ATOM 65 CB GLN A 5 -0.316 -2.145 -6.147 1.00 25.00 C ATOM 66 CG GLN A 5 -1.516 -3.032 -6.417 1.00 25.00 C ATOM 67 CD GLN A 5 -2.577 -2.874 -5.346 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.301 -3.018 -4.165 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.780 -2.568 -5.746 1.00 25.00 N ATOM 0 H GLN A 5 1.816 -1.166 -5.571 1.00 25.00 H new ATOM 0 HA GLN A 5 1.112 -3.633 -6.772 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.122 -2.138 -5.075 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.566 -1.123 -6.433 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.940 -2.785 -7.390 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.197 -4.073 -6.463 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.973 -2.456 -6.741 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.527 -2.441 -5.064 1.00 25.00 H new ATOM 78 N CYS A 6 1.091 -1.006 -8.738 1.00 25.00 N ATOM 79 CA CYS A 6 1.043 -0.617 -10.145 1.00 25.00 C ATOM 80 C CYS A 6 2.238 -1.155 -10.920 1.00 25.00 C ATOM 81 O CYS A 6 2.132 -1.453 -12.108 1.00 25.00 O ATOM 82 CB CYS A 6 0.996 0.906 -10.271 1.00 25.00 C ATOM 83 SG CYS A 6 -0.689 1.558 -10.039 1.00 25.00 S ATOM 0 H CYS A 6 1.304 -0.245 -8.093 1.00 25.00 H new ATOM 0 HA CYS A 6 0.138 -1.050 -10.572 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.662 1.352 -9.532 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.367 1.200 -11.253 1.00 25.00 H new ATOM 88 N CYS A 7 3.373 -1.274 -10.247 1.00 25.00 N ATOM 89 CA CYS A 7 4.587 -1.753 -10.886 1.00 25.00 C ATOM 90 C CYS A 7 4.479 -3.242 -11.210 1.00 25.00 C ATOM 91 O CYS A 7 4.775 -3.668 -12.322 1.00 25.00 O ATOM 92 CB CYS A 7 5.787 -1.506 -9.957 1.00 25.00 C ATOM 93 SG CYS A 7 7.416 -1.743 -10.736 1.00 25.00 S ATOM 0 H CYS A 7 3.477 -1.045 -9.259 1.00 25.00 H new ATOM 0 HA CYS A 7 4.728 -1.209 -11.820 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.728 -0.488 -9.573 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.709 -2.175 -9.100 1.00 25.00 H new ATOM 98 N THR A 8 4.082 -4.033 -10.220 1.00 25.00 N ATOM 99 CA THR A 8 4.058 -5.492 -10.368 1.00 25.00 C ATOM 100 C THR A 8 2.751 -6.043 -10.949 1.00 25.00 C ATOM 101 O THR A 8 2.740 -7.110 -11.557 1.00 25.00 O ATOM 102 CB THR A 8 4.372 -6.180 -9.001 1.00 25.00 C ATOM 103 OG1 THR A 8 4.745 -7.541 -9.219 1.00 25.00 O ATOM 104 CG2 THR A 8 3.178 -6.167 -8.054 1.00 25.00 C ATOM 0 H THR A 8 3.773 -3.695 -9.309 1.00 25.00 H new ATOM 0 HA THR A 8 4.833 -5.730 -11.096 1.00 25.00 H new ATOM 0 HB THR A 8 5.184 -5.614 -8.545 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.942 -7.968 -8.359 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.450 -6.657 -7.119 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.885 -5.137 -7.852 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.344 -6.698 -8.513 1.00 25.00 H new ATOM 112 N SER A 9 1.647 -5.323 -10.786 1.00 25.00 N ATOM 113 CA SER A 9 0.354 -5.809 -11.261 1.00 25.00 C ATOM 114 C SER A 9 -0.377 -4.707 -12.011 1.00 25.00 C ATOM 115 O SER A 9 0.221 -3.700 -12.358 1.00 25.00 O ATOM 116 CB SER A 9 -0.486 -6.344 -10.096 1.00 25.00 C ATOM 117 OG SER A 9 -0.975 -5.292 -9.285 1.00 25.00 O ATOM 0 H SER A 9 1.619 -4.409 -10.333 1.00 25.00 H new ATOM 0 HA SER A 9 0.522 -6.636 -11.952 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.323 -6.924 -10.485 1.00 25.00 H new ATOM 0 HB3 SER A 9 0.117 -7.021 -9.491 1.00 25.00 H new ATOM 0 HG SER A 9 -0.319 -4.564 -9.262 1.00 25.00 H new ATOM 123 N ILE A 10 -1.590 -4.980 -12.454 1.00 25.00 N ATOM 124 CA ILE A 10 -2.256 -4.089 -13.398 1.00 25.00 C ATOM 125 C ILE A 10 -2.679 -2.793 -12.720 1.00 25.00 C ATOM 126 O ILE A 10 -3.500 -2.777 -11.804 1.00 25.00 O ATOM 127 CB ILE A 10 -3.476 -4.786 -14.060 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.014 -6.022 -14.872 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.271 -3.792 -14.943 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.102 -5.724 -16.068 1.00 25.00 C ATOM 0 H ILE A 10 -2.132 -5.800 -12.182 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.541 -3.844 -14.183 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.148 -5.131 -13.274 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.491 -6.702 -14.199 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.897 -6.548 -15.234 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -5.120 -4.305 -15.395 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.631 -2.967 -14.328 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.622 -3.403 -15.728 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.838 -6.657 -16.566 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.623 -5.073 -16.770 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.195 -5.229 -15.720 1.00 25.00 H new ATOM 142 N CYS A 11 -2.110 -1.701 -13.199 1.00 25.00 N ATOM 143 CA CYS A 11 -2.424 -0.380 -12.692 1.00 25.00 C ATOM 144 C CYS A 11 -3.614 0.138 -13.493 1.00 25.00 C ATOM 145 O CYS A 11 -3.466 0.617 -14.617 1.00 25.00 O ATOM 146 CB CYS A 11 -1.213 0.527 -12.868 1.00 25.00 C ATOM 147 SG CYS A 11 -1.267 2.084 -11.918 1.00 25.00 S ATOM 0 H CYS A 11 -1.419 -1.706 -13.949 1.00 25.00 H new ATOM 0 HA CYS A 11 -2.672 -0.405 -11.631 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -0.319 -0.026 -12.579 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.110 0.768 -13.926 1.00 25.00 H new ATOM 152 N SER A 12 -4.806 -0.034 -12.948 1.00 25.00 N ATOM 153 CA SER A 12 -6.024 0.385 -13.631 1.00 25.00 C ATOM 154 C SER A 12 -6.125 1.904 -13.593 1.00 25.00 C ATOM 155 O SER A 12 -5.426 2.561 -12.826 1.00 25.00 O ATOM 156 CB SER A 12 -7.243 -0.235 -12.948 1.00 25.00 C ATOM 157 OG SER A 12 -7.354 0.225 -11.613 1.00 25.00 O ATOM 0 H SER A 12 -4.959 -0.461 -12.034 1.00 25.00 H new ATOM 0 HA SER A 12 -5.993 0.049 -14.668 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.146 0.020 -13.502 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.159 -1.322 -12.958 1.00 25.00 H new ATOM 0 HG SER A 12 -8.039 -0.296 -11.143 1.00 25.00 H new ATOM 163 N LEU A 13 -7.028 2.467 -14.385 1.00 25.00 N ATOM 164 CA LEU A 13 -7.218 3.917 -14.399 1.00 25.00 C ATOM 165 C LEU A 13 -7.632 4.427 -13.017 1.00 25.00 C ATOM 166 O LEU A 13 -7.281 5.527 -12.635 1.00 25.00 O ATOM 167 CB LEU A 13 -8.249 4.314 -15.468 1.00 25.00 C ATOM 168 CG LEU A 13 -9.714 3.894 -15.243 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.521 5.046 -14.652 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.339 3.448 -16.558 1.00 25.00 C ATOM 0 H LEU A 13 -7.636 1.951 -15.021 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.267 4.386 -14.654 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -8.224 5.399 -15.572 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.923 3.895 -16.420 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.727 3.062 -14.539 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.553 4.728 -14.501 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.088 5.340 -13.696 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.499 5.894 -15.336 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.374 3.153 -16.387 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -10.309 4.271 -17.273 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.782 2.600 -16.957 1.00 25.00 H new ATOM 182 N TYR A 14 -8.323 3.598 -12.247 1.00 25.00 N ATOM 183 CA TYR A 14 -8.760 3.972 -10.905 1.00 25.00 C ATOM 184 C TYR A 14 -7.570 4.117 -9.966 1.00 25.00 C ATOM 185 O TYR A 14 -7.521 5.014 -9.129 1.00 25.00 O ATOM 186 CB TYR A 14 -9.700 2.903 -10.361 1.00 25.00 C ATOM 187 CG TYR A 14 -10.737 2.464 -11.366 1.00 25.00 C ATOM 188 CD1 TYR A 14 -11.781 3.328 -11.755 1.00 25.00 C ATOM 189 CD2 TYR A 14 -10.674 1.180 -11.945 1.00 25.00 C ATOM 190 CE1 TYR A 14 -12.748 2.914 -12.711 1.00 25.00 C ATOM 191 CE2 TYR A 14 -11.637 0.767 -12.905 1.00 25.00 C ATOM 192 CZ TYR A 14 -12.663 1.642 -13.279 1.00 25.00 C ATOM 193 OH TYR A 14 -13.593 1.254 -14.210 1.00 25.00 O ATOM 0 H TYR A 14 -8.595 2.656 -12.529 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.276 4.930 -10.966 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.115 2.038 -10.049 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.202 3.286 -9.473 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -11.847 4.315 -11.322 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.885 0.502 -11.656 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.547 3.582 -12.997 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.577 -0.218 -13.344 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.395 0.342 -14.510 1.00 25.00 H new ATOM 203 N GLN A 15 -6.590 3.244 -10.136 1.00 25.00 N ATOM 204 CA GLN A 15 -5.371 3.311 -9.338 1.00 25.00 C ATOM 205 C GLN A 15 -4.633 4.589 -9.703 1.00 25.00 C ATOM 206 O GLN A 15 -4.127 5.278 -8.841 1.00 25.00 O ATOM 207 CB GLN A 15 -4.482 2.091 -9.603 1.00 25.00 C ATOM 208 CG GLN A 15 -5.089 0.772 -9.132 1.00 25.00 C ATOM 209 CD GLN A 15 -4.869 0.539 -7.652 1.00 25.00 C ATOM 210 OE1 GLN A 15 -3.769 0.237 -7.222 1.00 25.00 O ATOM 211 NE2 GLN A 15 -5.912 0.666 -6.873 1.00 25.00 N ATOM 0 H GLN A 15 -6.612 2.483 -10.815 1.00 25.00 H new ATOM 0 HA GLN A 15 -5.625 3.312 -8.278 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.280 2.026 -10.672 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -3.523 2.237 -9.106 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.158 0.770 -9.344 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -4.650 -0.050 -9.697 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -6.817 0.920 -7.270 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.821 0.511 -5.869 1.00 25.00 H new ATOM 220 N LEU A 16 -4.616 4.926 -10.984 1.00 25.00 N ATOM 221 CA LEU A 16 -3.960 6.150 -11.441 1.00 25.00 C ATOM 222 C LEU A 16 -4.664 7.407 -10.912 1.00 25.00 C ATOM 223 O LEU A 16 -4.008 8.363 -10.529 1.00 25.00 O ATOM 224 CB LEU A 16 -3.888 6.169 -12.967 1.00 25.00 C ATOM 225 CG LEU A 16 -2.916 5.129 -13.551 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.148 4.968 -15.034 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.459 5.527 -13.309 1.00 25.00 C ATOM 0 H LEU A 16 -5.046 4.374 -11.726 1.00 25.00 H new ATOM 0 HA LEU A 16 -2.947 6.157 -11.039 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.884 5.990 -13.372 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.584 7.163 -13.296 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.107 4.183 -13.044 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.453 4.229 -15.433 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.171 4.635 -15.208 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.988 5.924 -15.533 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.800 4.770 -13.734 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.261 6.489 -13.783 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.277 5.606 -12.237 1.00 25.00 H new ATOM 239 N GLU A 17 -5.988 7.383 -10.827 1.00 25.00 N ATOM 240 CA GLU A 17 -6.740 8.515 -10.274 1.00 25.00 C ATOM 241 C GLU A 17 -6.360 8.795 -8.819 1.00 25.00 C ATOM 242 O GLU A 17 -6.389 9.933 -8.384 1.00 25.00 O ATOM 243 CB GLU A 17 -8.247 8.240 -10.342 1.00 25.00 C ATOM 244 CG GLU A 17 -8.831 8.348 -11.739 1.00 25.00 C ATOM 245 CD GLU A 17 -10.280 7.955 -11.788 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.676 6.849 -11.545 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.064 8.924 -12.137 1.00 25.00 O ATOM 0 H GLU A 17 -6.566 6.599 -11.131 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.488 9.388 -10.876 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.441 7.240 -9.954 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.764 8.942 -9.688 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.723 9.372 -12.096 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.262 7.712 -12.417 1.00 25.00 H new ATOM 255 N ASN A 18 -5.988 7.759 -8.080 1.00 25.00 N ATOM 256 CA ASN A 18 -5.607 7.902 -6.665 1.00 25.00 C ATOM 257 C ASN A 18 -4.318 8.715 -6.476 1.00 25.00 C ATOM 258 O ASN A 18 -4.098 9.289 -5.420 1.00 25.00 O ATOM 259 CB ASN A 18 -5.460 6.534 -5.993 1.00 25.00 C ATOM 260 CG ASN A 18 -6.753 6.034 -5.397 1.00 25.00 C ATOM 261 OD1 ASN A 18 -6.911 6.000 -4.193 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.670 5.624 -6.230 1.00 25.00 N ATOM 0 H ASN A 18 -5.939 6.803 -8.431 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.417 8.454 -6.187 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -5.099 5.811 -6.725 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.705 6.598 -5.210 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.555 5.260 -5.876 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -7.502 5.668 -7.235 1.00 25.00 H new ATOM 269 N TYR A 19 -3.440 8.713 -7.474 1.00 25.00 N ATOM 270 CA TYR A 19 -2.187 9.479 -7.393 1.00 25.00 C ATOM 271 C TYR A 19 -2.475 10.981 -7.489 1.00 25.00 C ATOM 272 O TYR A 19 -1.670 11.804 -7.063 1.00 25.00 O ATOM 273 CB TYR A 19 -1.257 9.106 -8.545 1.00 25.00 C ATOM 274 CG TYR A 19 -0.619 7.741 -8.432 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.304 6.595 -8.855 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.684 7.591 -7.917 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.710 5.316 -8.780 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.288 6.307 -7.841 1.00 25.00 C ATOM 279 CZ TYR A 19 0.579 5.186 -8.282 1.00 25.00 C ATOM 280 OH TYR A 19 1.144 3.946 -8.227 1.00 25.00 O ATOM 0 H TYR A 19 -3.565 8.196 -8.344 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.716 9.244 -6.439 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.821 9.151 -9.477 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.468 9.855 -8.613 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.306 6.691 -9.246 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.228 8.460 -7.577 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.256 4.444 -9.108 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.287 6.198 -7.446 1.00 25.00 H new ATOM 0 HH TYR A 19 0.616 3.321 -8.767 1.00 25.00 H new ATOM 290 N CYS A 20 -3.610 11.334 -8.077 1.00 25.00 N ATOM 291 CA CYS A 20 -3.997 12.733 -8.219 1.00 25.00 C ATOM 292 C CYS A 20 -4.708 13.204 -6.955 1.00 25.00 C ATOM 293 O CYS A 20 -5.539 12.508 -6.384 1.00 25.00 O ATOM 294 CB CYS A 20 -4.941 12.914 -9.412 1.00 25.00 C ATOM 295 SG CYS A 20 -4.186 12.580 -11.039 1.00 25.00 S ATOM 0 H CYS A 20 -4.281 10.670 -8.464 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.094 13.321 -8.382 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.799 12.254 -9.282 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.321 13.936 -9.406 1.00 25.00 H new ATOM 300 N ASN A 21 -4.413 14.433 -6.538 1.00 25.00 N ATOM 301 CA ASN A 21 -5.081 15.065 -5.410 1.00 25.00 C ATOM 302 C ASN A 21 -6.544 15.373 -5.726 1.00 25.00 C ATOM 303 O ASN A 21 -6.946 15.859 -6.762 1.00 25.00 O ATOM 304 CB ASN A 21 -4.328 16.345 -4.996 1.00 25.00 C ATOM 305 CG ASN A 21 -4.071 17.244 -6.177 1.00 25.00 C ATOM 306 OD1 ASN A 21 -3.221 17.019 -7.008 1.00 25.00 O ATOM 307 ND2 ASN A 21 -4.821 18.332 -6.264 1.00 25.00 N ATOM 308 OXT ASN A 21 -7.347 15.100 -4.753 1.00 25.00 O ATOM 0 H ASN A 21 -3.701 15.018 -6.976 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.069 14.365 -4.574 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -4.909 16.884 -4.248 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -3.380 16.076 -4.530 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -4.684 18.986 -7.035 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -5.536 18.516 -5.560 1.00 25.00 H new ATOM 317 N PHE B 1 -9.016 3.282 -21.873 1.00 25.00 N ATOM 318 CA PHE B 1 -7.791 2.820 -21.159 1.00 25.00 C ATOM 319 C PHE B 1 -7.604 1.331 -21.379 1.00 25.00 C ATOM 320 O PHE B 1 -8.565 0.662 -21.716 1.00 25.00 O ATOM 321 CB PHE B 1 -7.918 3.129 -19.661 1.00 25.00 C ATOM 322 CG PHE B 1 -6.627 2.984 -18.901 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.648 3.994 -18.963 1.00 25.00 C ATOM 324 CD2 PHE B 1 -6.377 1.836 -18.123 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.422 3.857 -18.268 1.00 25.00 C ATOM 326 CE2 PHE B 1 -5.152 1.690 -17.423 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.175 2.700 -17.502 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.742 3.848 -22.701 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.568 2.457 -22.184 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.593 3.863 -21.232 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.920 3.345 -21.552 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.288 4.147 -19.539 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.663 2.464 -19.224 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.834 4.883 -19.547 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -7.125 1.060 -18.059 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.678 4.637 -18.325 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.969 0.806 -16.831 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.238 2.589 -16.977 1.00 25.00 H new ATOM 339 N VAL B 2 -6.390 0.816 -21.219 1.00 25.00 N ATOM 340 CA VAL B 2 -6.117 -0.608 -21.427 1.00 25.00 C ATOM 341 C VAL B 2 -5.215 -1.090 -20.291 1.00 25.00 C ATOM 342 O VAL B 2 -4.380 -0.333 -19.790 1.00 25.00 O ATOM 343 CB VAL B 2 -5.476 -0.864 -22.840 1.00 25.00 C ATOM 344 CG1 VAL B 2 -4.090 -0.201 -22.967 1.00 25.00 C ATOM 345 CG2 VAL B 2 -5.374 -2.369 -23.139 1.00 25.00 C ATOM 0 H VAL B 2 -5.574 1.363 -20.945 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.048 -1.175 -21.412 1.00 25.00 H new ATOM 0 HB VAL B 2 -6.137 -0.407 -23.577 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -3.680 -0.401 -23.957 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -4.187 0.875 -22.825 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.421 -0.608 -22.209 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -4.927 -2.515 -24.122 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.752 -2.849 -22.383 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -6.370 -2.811 -23.124 1.00 25.00 H new ATOM 355 N ASN B 3 -5.432 -2.320 -19.848 1.00 25.00 N ATOM 356 CA ASN B 3 -4.662 -2.910 -18.755 1.00 25.00 C ATOM 357 C ASN B 3 -3.193 -3.046 -19.097 1.00 25.00 C ATOM 358 O ASN B 3 -2.833 -3.641 -20.103 1.00 25.00 O ATOM 359 CB ASN B 3 -5.166 -4.321 -18.421 1.00 25.00 C ATOM 360 CG ASN B 3 -5.568 -5.119 -19.652 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.543 -4.801 -20.317 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.842 -6.163 -19.937 1.00 25.00 N ATOM 0 H ASN B 3 -6.145 -2.939 -20.234 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.790 -2.234 -17.910 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.386 -4.861 -17.884 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -6.021 -4.245 -17.749 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.080 -6.747 -20.739 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -4.035 -6.397 -19.358 1.00 25.00 H new ATOM 369 N GLN B 4 -2.346 -2.548 -18.211 1.00 25.00 N ATOM 370 CA GLN B 4 -0.916 -2.695 -18.345 1.00 25.00 C ATOM 371 C GLN B 4 -0.305 -2.474 -16.969 1.00 25.00 C ATOM 372 O GLN B 4 -0.828 -1.713 -16.151 1.00 25.00 O ATOM 373 CB GLN B 4 -0.361 -1.684 -19.365 1.00 25.00 C ATOM 374 CG GLN B 4 -0.761 -0.236 -19.101 1.00 25.00 C ATOM 375 CD GLN B 4 -0.358 0.687 -20.227 1.00 25.00 C ATOM 376 OE1 GLN B 4 0.819 0.892 -20.499 1.00 25.00 O ATOM 377 NE2 GLN B 4 -1.333 1.259 -20.880 1.00 25.00 N ATOM 0 H GLN B 4 -2.636 -2.031 -17.381 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.665 -3.690 -18.713 1.00 25.00 H new ATOM 0 HB2 GLN B 4 0.727 -1.752 -19.370 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -0.703 -1.967 -20.361 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -1.840 -0.180 -18.958 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -0.298 0.103 -18.174 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -2.301 1.064 -20.625 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -1.127 1.901 -21.645 1.00 25.00 H new ATOM 386 N HIS B 5 0.804 -3.143 -16.723 1.00 25.00 N ATOM 387 CA HIS B 5 1.635 -2.848 -15.551 1.00 25.00 C ATOM 388 C HIS B 5 2.305 -1.503 -15.831 1.00 25.00 C ATOM 389 O HIS B 5 2.648 -1.223 -16.978 1.00 25.00 O ATOM 390 CB HIS B 5 2.697 -3.933 -15.355 1.00 25.00 C ATOM 391 CG HIS B 5 2.124 -5.309 -15.218 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.120 -5.626 -14.328 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.400 -6.474 -15.846 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.834 -6.920 -14.437 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.597 -7.446 -15.342 1.00 25.00 N ATOM 0 H HIS B 5 1.158 -3.896 -17.313 1.00 25.00 H new ATOM 0 HA HIS B 5 1.034 -2.816 -14.642 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.383 -3.916 -16.202 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.282 -3.701 -14.465 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.139 -6.609 -16.622 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.086 -7.447 -13.863 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.595 -8.425 -15.628 1.00 25.00 H new ATOM 404 N LEU B 6 2.466 -0.668 -14.816 1.00 25.00 N ATOM 405 CA LEU B 6 3.038 0.669 -14.997 1.00 25.00 C ATOM 406 C LEU B 6 4.046 0.981 -13.908 1.00 25.00 C ATOM 407 O LEU B 6 3.707 1.045 -12.733 1.00 25.00 O ATOM 408 CB LEU B 6 1.932 1.727 -14.967 1.00 25.00 C ATOM 409 CG LEU B 6 0.981 1.750 -16.170 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.161 2.698 -15.903 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.714 2.187 -17.440 1.00 25.00 C ATOM 0 H LEU B 6 2.210 -0.888 -13.854 1.00 25.00 H new ATOM 0 HA LEU B 6 3.541 0.686 -15.964 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.339 1.577 -14.065 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.399 2.708 -14.881 1.00 25.00 H new ATOM 0 HG LEU B 6 0.597 0.741 -16.318 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.833 2.710 -16.761 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.708 2.369 -15.019 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.231 3.701 -15.735 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.017 2.195 -18.278 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.122 3.188 -17.298 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.526 1.490 -17.650 1.00 25.00 H new ATOM 423 N CYS B 7 5.289 1.184 -14.309 1.00 25.00 N ATOM 424 CA CYS B 7 6.365 1.455 -13.367 1.00 25.00 C ATOM 425 C CYS B 7 7.312 2.473 -13.984 1.00 25.00 C ATOM 426 O CYS B 7 7.339 2.632 -15.208 1.00 25.00 O ATOM 427 CB CYS B 7 7.108 0.149 -13.071 1.00 25.00 C ATOM 428 SG CYS B 7 7.894 0.105 -11.432 1.00 25.00 S ATOM 0 H CYS B 7 5.581 1.166 -15.286 1.00 25.00 H new ATOM 0 HA CYS B 7 5.966 1.856 -12.435 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.407 -0.682 -13.150 1.00 25.00 H new ATOM 0 HB3 CYS B 7 7.871 -0.004 -13.834 1.00 25.00 H new ATOM 433 N GLY B 8 8.083 3.163 -13.155 1.00 25.00 N ATOM 434 CA GLY B 8 9.041 4.132 -13.662 1.00 25.00 C ATOM 435 C GLY B 8 8.380 5.244 -14.455 1.00 25.00 C ATOM 436 O GLY B 8 7.295 5.713 -14.116 1.00 25.00 O ATOM 0 H GLY B 8 8.064 3.071 -12.139 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.592 4.564 -12.827 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.768 3.622 -14.294 1.00 25.00 H new ATOM 440 N SER B 9 9.016 5.633 -15.550 1.00 25.00 N ATOM 441 CA SER B 9 8.500 6.686 -16.422 1.00 25.00 C ATOM 442 C SER B 9 7.130 6.356 -17.008 1.00 25.00 C ATOM 443 O SER B 9 6.330 7.250 -17.253 1.00 25.00 O ATOM 444 CB SER B 9 9.487 6.904 -17.564 1.00 25.00 C ATOM 445 OG SER B 9 9.921 5.650 -18.071 1.00 25.00 O ATOM 0 H SER B 9 9.901 5.232 -15.861 1.00 25.00 H new ATOM 0 HA SER B 9 8.384 7.584 -15.815 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.016 7.484 -18.358 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.343 7.480 -17.212 1.00 25.00 H new ATOM 0 HG SER B 9 10.553 5.795 -18.805 1.00 25.00 H new ATOM 451 N HIS B 10 6.834 5.078 -17.210 1.00 25.00 N ATOM 452 CA HIS B 10 5.532 4.690 -17.763 1.00 25.00 C ATOM 453 C HIS B 10 4.402 5.071 -16.821 1.00 25.00 C ATOM 454 O HIS B 10 3.328 5.444 -17.270 1.00 25.00 O ATOM 455 CB HIS B 10 5.475 3.186 -18.039 1.00 25.00 C ATOM 456 CG HIS B 10 5.889 2.818 -19.428 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.001 2.330 -20.394 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.093 2.861 -20.057 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.673 2.106 -21.516 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.931 2.416 -21.334 1.00 25.00 N ATOM 0 H HIS B 10 7.462 4.301 -17.005 1.00 25.00 H new ATOM 0 HA HIS B 10 5.409 5.228 -18.703 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.119 2.669 -17.328 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.459 2.831 -17.865 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.022 3.192 -19.618 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.249 1.728 -22.434 1.00 25.00 H new ATOM 0 HE2 HIS B 10 7.669 2.337 -22.034 1.00 25.00 H new ATOM 469 N LEU B 11 4.645 5.001 -15.520 1.00 25.00 N ATOM 470 CA LEU B 11 3.623 5.360 -14.539 1.00 25.00 C ATOM 471 C LEU B 11 3.327 6.853 -14.631 1.00 25.00 C ATOM 472 O LEU B 11 2.176 7.266 -14.640 1.00 25.00 O ATOM 473 CB LEU B 11 4.106 4.997 -13.127 1.00 25.00 C ATOM 474 CG LEU B 11 3.114 5.216 -11.969 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.890 4.317 -12.096 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.821 4.926 -10.651 1.00 25.00 C ATOM 0 H LEU B 11 5.533 4.701 -15.118 1.00 25.00 H new ATOM 0 HA LEU B 11 2.708 4.805 -14.749 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.398 3.947 -13.129 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.005 5.577 -12.917 1.00 25.00 H new ATOM 0 HG LEU B 11 2.772 6.250 -12.003 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.215 4.502 -11.260 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.376 4.533 -13.033 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.203 3.273 -12.086 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.127 5.078 -9.825 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.171 3.894 -10.645 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.672 5.598 -10.539 1.00 25.00 H new ATOM 488 N VAL B 12 4.376 7.651 -14.742 1.00 25.00 N ATOM 489 CA VAL B 12 4.238 9.106 -14.828 1.00 25.00 C ATOM 490 C VAL B 12 3.534 9.507 -16.126 1.00 25.00 C ATOM 491 O VAL B 12 2.646 10.350 -16.127 1.00 25.00 O ATOM 492 CB VAL B 12 5.639 9.785 -14.749 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.524 11.303 -14.804 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.361 9.361 -13.454 1.00 25.00 C ATOM 0 H VAL B 12 5.340 7.319 -14.775 1.00 25.00 H new ATOM 0 HA VAL B 12 3.632 9.443 -13.987 1.00 25.00 H new ATOM 0 HB VAL B 12 6.219 9.457 -15.612 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.518 11.746 -14.747 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.049 11.598 -15.739 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.922 11.653 -13.965 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.339 9.841 -13.409 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.768 9.664 -12.591 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.487 8.278 -13.446 1.00 25.00 H new ATOM 504 N GLU B 13 3.894 8.869 -17.231 1.00 25.00 N ATOM 505 CA GLU B 13 3.271 9.174 -18.518 1.00 25.00 C ATOM 506 C GLU B 13 1.793 8.794 -18.524 1.00 25.00 C ATOM 507 O GLU B 13 0.982 9.437 -19.176 1.00 25.00 O ATOM 508 CB GLU B 13 4.002 8.451 -19.651 1.00 25.00 C ATOM 509 CG GLU B 13 5.368 9.060 -19.962 1.00 25.00 C ATOM 510 CD GLU B 13 5.269 10.499 -20.386 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.638 10.871 -21.327 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.917 11.307 -19.625 1.00 25.00 O ATOM 0 H GLU B 13 4.608 8.142 -17.266 1.00 25.00 H new ATOM 0 HA GLU B 13 3.346 10.250 -18.675 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.130 7.402 -19.383 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.385 8.477 -20.549 1.00 25.00 H new ATOM 0 HG2 GLU B 13 6.005 8.986 -19.081 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.849 8.483 -20.752 1.00 25.00 H new ATOM 520 N ALA B 14 1.433 7.773 -17.768 1.00 25.00 N ATOM 521 CA ALA B 14 0.044 7.360 -17.683 1.00 25.00 C ATOM 522 C ALA B 14 -0.751 8.367 -16.856 1.00 25.00 C ATOM 523 O ALA B 14 -1.921 8.613 -17.125 1.00 25.00 O ATOM 524 CB ALA B 14 -0.044 5.989 -17.076 1.00 25.00 C ATOM 0 H ALA B 14 2.079 7.217 -17.207 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.382 7.325 -18.685 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.089 5.685 -17.015 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.505 5.280 -17.697 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.388 6.006 -16.075 1.00 25.00 H new ATOM 530 N LEU B 15 -0.114 8.964 -15.860 1.00 25.00 N ATOM 531 CA LEU B 15 -0.782 9.964 -15.032 1.00 25.00 C ATOM 532 C LEU B 15 -1.117 11.213 -15.840 1.00 25.00 C ATOM 533 O LEU B 15 -2.165 11.813 -15.622 1.00 25.00 O ATOM 534 CB LEU B 15 0.077 10.333 -13.816 1.00 25.00 C ATOM 535 CG LEU B 15 0.143 9.283 -12.693 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.150 9.681 -11.618 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.217 9.098 -12.074 1.00 25.00 C ATOM 0 H LEU B 15 0.856 8.778 -15.605 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.715 9.526 -14.676 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.092 10.532 -14.160 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.305 11.263 -13.395 1.00 25.00 H new ATOM 0 HG LEU B 15 0.471 8.342 -13.135 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.172 8.918 -10.840 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.140 9.773 -12.064 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.858 10.636 -11.182 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.157 8.353 -11.281 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.559 10.045 -11.657 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.921 8.762 -12.836 1.00 25.00 H new ATOM 549 N TYR B 16 -0.297 11.548 -16.830 1.00 25.00 N ATOM 550 CA TYR B 16 -0.614 12.668 -17.725 1.00 25.00 C ATOM 551 C TYR B 16 -1.923 12.403 -18.459 1.00 25.00 C ATOM 552 O TYR B 16 -2.701 13.311 -18.693 1.00 25.00 O ATOM 553 CB TYR B 16 0.486 12.893 -18.773 1.00 25.00 C ATOM 554 CG TYR B 16 1.663 13.709 -18.283 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.578 15.115 -18.205 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.871 13.091 -17.909 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.681 15.889 -17.749 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.979 13.860 -17.465 1.00 25.00 C ATOM 559 CZ TYR B 16 3.870 15.248 -17.384 1.00 25.00 C ATOM 560 OH TYR B 16 4.942 15.983 -16.949 1.00 25.00 O ATOM 0 H TYR B 16 0.581 11.072 -17.036 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.696 13.558 -17.101 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.849 11.923 -19.114 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.049 13.392 -19.638 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.663 15.610 -18.495 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.956 12.016 -17.961 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.601 16.964 -17.685 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.903 13.372 -17.191 1.00 25.00 H new ATOM 0 HH TYR B 16 5.686 15.382 -16.736 1.00 25.00 H new ATOM 570 N LEU B 17 -2.168 11.154 -18.827 1.00 25.00 N ATOM 571 CA LEU B 17 -3.400 10.807 -19.534 1.00 25.00 C ATOM 572 C LEU B 17 -4.630 10.862 -18.635 1.00 25.00 C ATOM 573 O LEU B 17 -5.689 11.318 -19.046 1.00 25.00 O ATOM 574 CB LEU B 17 -3.310 9.393 -20.106 1.00 25.00 C ATOM 575 CG LEU B 17 -2.176 9.091 -21.094 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.150 7.584 -21.379 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.338 9.868 -22.400 1.00 25.00 C ATOM 0 H LEU B 17 -1.540 10.369 -18.652 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.507 11.547 -20.327 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.220 8.699 -19.270 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.255 9.172 -20.603 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.235 9.406 -20.644 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.347 7.360 -22.081 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.981 7.041 -20.449 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.104 7.279 -21.810 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.515 9.626 -23.072 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.283 9.596 -22.871 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.332 10.938 -22.190 1.00 25.00 H new ATOM 589 N VAL B 18 -4.506 10.317 -17.434 1.00 25.00 N ATOM 590 CA VAL B 18 -5.661 10.156 -16.543 1.00 25.00 C ATOM 591 C VAL B 18 -6.019 11.453 -15.836 1.00 25.00 C ATOM 592 O VAL B 18 -7.195 11.799 -15.711 1.00 25.00 O ATOM 593 CB VAL B 18 -5.389 9.030 -15.507 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.573 8.847 -14.548 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.127 7.722 -16.248 1.00 25.00 C ATOM 0 H VAL B 18 -3.624 9.978 -17.049 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.515 9.876 -17.160 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.519 9.313 -14.915 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.347 8.051 -13.838 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.750 9.777 -14.007 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.464 8.583 -15.117 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.935 6.927 -15.527 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.999 7.464 -16.849 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.260 7.839 -16.898 1.00 25.00 H new ATOM 605 N CYS B 19 -5.016 12.197 -15.406 1.00 25.00 N ATOM 606 CA CYS B 19 -5.274 13.484 -14.772 1.00 25.00 C ATOM 607 C CYS B 19 -5.461 14.552 -15.848 1.00 25.00 C ATOM 608 O CYS B 19 -6.030 15.618 -15.596 1.00 25.00 O ATOM 609 CB CYS B 19 -4.142 13.869 -13.819 1.00 25.00 C ATOM 610 SG CYS B 19 -4.743 14.201 -12.130 1.00 25.00 S ATOM 0 H CYS B 19 -4.031 11.942 -15.480 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.186 13.406 -14.180 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.406 13.066 -13.789 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.633 14.754 -14.202 1.00 25.00 H new ATOM 615 N GLY B 20 -5.028 14.262 -17.066 1.00 25.00 N ATOM 616 CA GLY B 20 -5.185 15.223 -18.137 1.00 25.00 C ATOM 617 C GLY B 20 -4.326 16.452 -17.916 1.00 25.00 C ATOM 618 O GLY B 20 -3.342 16.439 -17.176 1.00 25.00 O ATOM 0 H GLY B 20 -4.575 13.387 -17.330 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.918 14.758 -19.086 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.232 15.519 -18.211 1.00 25.00 H new ATOM 622 N GLU B 21 -4.723 17.544 -18.551 1.00 25.00 N ATOM 623 CA GLU B 21 -3.974 18.798 -18.495 1.00 25.00 C ATOM 624 C GLU B 21 -3.967 19.501 -17.130 1.00 25.00 C ATOM 625 O GLU B 21 -3.269 20.494 -16.970 1.00 25.00 O ATOM 626 CB GLU B 21 -4.529 19.766 -19.546 1.00 25.00 C ATOM 627 CG GLU B 21 -4.348 19.278 -20.981 1.00 25.00 C ATOM 628 CD GLU B 21 -4.846 20.269 -21.991 1.00 25.00 C ATOM 629 OE1 GLU B 21 -5.966 20.684 -22.017 1.00 25.00 O ATOM 630 OE2 GLU B 21 -3.953 20.634 -22.840 1.00 25.00 O ATOM 0 H GLU B 21 -5.569 17.590 -19.118 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.938 18.522 -18.692 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.590 19.926 -19.356 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.036 20.732 -19.435 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -3.292 19.078 -21.163 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.878 18.334 -21.110 1.00 25.00 H new ATOM 638 N ARG B 22 -4.726 19.018 -16.145 1.00 25.00 N ATOM 639 CA ARG B 22 -4.747 19.680 -14.836 1.00 25.00 C ATOM 640 C ARG B 22 -3.440 19.450 -14.072 1.00 25.00 C ATOM 641 O ARG B 22 -3.151 20.143 -13.103 1.00 25.00 O ATOM 642 CB ARG B 22 -5.954 19.219 -14.015 1.00 25.00 C ATOM 643 CG ARG B 22 -5.676 18.070 -13.055 1.00 25.00 C ATOM 644 CD ARG B 22 -6.961 17.511 -12.528 1.00 25.00 C ATOM 645 NE ARG B 22 -7.569 16.632 -13.527 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.700 15.958 -13.384 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.428 16.032 -12.297 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.099 15.189 -14.356 1.00 25.00 N ATOM 0 H ARG B 22 -5.320 18.193 -16.222 1.00 25.00 H new ATOM 0 HA ARG B 22 -4.841 20.753 -15.006 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.332 20.067 -13.444 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.747 18.917 -14.700 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.114 17.288 -13.566 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.057 18.419 -12.228 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -6.776 16.957 -11.608 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.646 18.322 -12.280 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.077 16.529 -14.415 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.129 16.625 -11.522 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.293 15.497 -12.225 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.543 15.114 -15.208 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.967 14.662 -14.265 1.00 25.00 H new ATOM 662 N GLY B 23 -2.658 18.478 -14.525 1.00 25.00 N ATOM 663 CA GLY B 23 -1.409 18.145 -13.864 1.00 25.00 C ATOM 664 C GLY B 23 -1.636 17.167 -12.729 1.00 25.00 C ATOM 665 O GLY B 23 -2.763 16.776 -12.451 1.00 25.00 O ATOM 0 H GLY B 23 -2.868 17.910 -15.345 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.715 17.714 -14.586 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -0.945 19.053 -13.479 1.00 25.00 H new ATOM 669 N PHE B 24 -0.552 16.738 -12.105 1.00 25.00 N ATOM 670 CA PHE B 24 -0.587 15.766 -11.015 1.00 25.00 C ATOM 671 C PHE B 24 0.767 15.904 -10.346 1.00 25.00 C ATOM 672 O PHE B 24 1.607 16.669 -10.822 1.00 25.00 O ATOM 673 CB PHE B 24 -0.770 14.340 -11.550 1.00 25.00 C ATOM 674 CG PHE B 24 0.309 13.915 -12.496 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.207 14.215 -13.861 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.438 13.222 -12.030 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.224 13.841 -14.756 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.463 12.830 -12.919 1.00 25.00 C ATOM 679 CZ PHE B 24 2.354 13.149 -14.288 1.00 25.00 C ATOM 0 H PHE B 24 0.388 17.055 -12.340 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.418 15.947 -10.334 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.800 13.646 -10.710 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.733 14.271 -12.055 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.662 14.739 -14.229 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.523 12.986 -10.980 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.137 14.086 -15.804 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.324 12.290 -12.553 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.137 12.862 -14.975 1.00 25.00 H new ATOM 689 N PHE B 25 1.008 15.136 -9.297 1.00 25.00 N ATOM 690 CA PHE B 25 2.302 15.131 -8.633 1.00 25.00 C ATOM 691 C PHE B 25 2.720 13.681 -8.454 1.00 25.00 C ATOM 692 O PHE B 25 1.891 12.777 -8.528 1.00 25.00 O ATOM 693 CB PHE B 25 2.214 15.835 -7.272 1.00 25.00 C ATOM 694 CG PHE B 25 1.368 15.099 -6.266 1.00 25.00 C ATOM 695 CD1 PHE B 25 -0.034 15.244 -6.260 1.00 25.00 C ATOM 696 CD2 PHE B 25 1.971 14.246 -5.318 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.828 14.535 -5.330 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.182 13.534 -4.380 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.221 13.678 -4.392 1.00 25.00 C ATOM 0 H PHE B 25 0.321 14.505 -8.885 1.00 25.00 H new ATOM 0 HA PHE B 25 3.037 15.669 -9.232 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.220 15.956 -6.869 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.805 16.835 -7.415 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.506 15.903 -6.973 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.045 14.134 -5.307 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.902 14.651 -5.339 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.654 12.883 -3.658 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.828 13.133 -3.684 1.00 25.00 H new ATOM 709 N TYR B 26 3.999 13.458 -8.207 1.00 25.00 N ATOM 710 CA TYR B 26 4.510 12.121 -7.953 1.00 25.00 C ATOM 711 C TYR B 26 5.640 12.264 -6.955 1.00 25.00 C ATOM 712 O TYR B 26 6.435 13.191 -7.050 1.00 25.00 O ATOM 713 CB TYR B 26 5.009 11.476 -9.248 1.00 25.00 C ATOM 714 CG TYR B 26 5.567 10.089 -9.026 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.710 9.002 -8.750 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.956 9.852 -9.078 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.234 7.703 -8.520 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.481 8.552 -8.858 1.00 25.00 C ATOM 719 CZ TYR B 26 6.614 7.493 -8.575 1.00 25.00 C ATOM 720 OH TYR B 26 7.128 6.242 -8.354 1.00 25.00 O ATOM 0 H TYR B 26 4.708 14.191 -8.177 1.00 25.00 H new ATOM 0 HA TYR B 26 3.725 11.476 -7.559 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.189 11.424 -9.964 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.779 12.107 -9.691 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.642 9.161 -8.713 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.629 10.670 -9.288 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.569 6.880 -8.303 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.546 8.382 -8.909 1.00 25.00 H new ATOM 0 HH TYR B 26 8.105 6.271 -8.431 1.00 25.00 H new