USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 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 Set 1.1: B 4 GLN : amide:sc= 0.83 K(o=1.9,f=-2.1) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 1.09 K(o=1.9,f=-6.1!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -170:sc= -0.231 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 18 ASN : amide:sc=-0.00264 X(o=-0.0026,f=-0.015) USER MOD Single : A 19 TYR OH : rot 16:sc= -0.0627 USER MOD Single : A 21 ASN : amide:sc= -0.215 K(o=-0.21,f=-2.3!) USER MOD Single : B 1 PHE N :NH3+ -103:sc= 0.126 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.041) USER MOD Single : B 5 HIS : no HD1:sc= -3.14! C(o=-3.1!,f=-6.2!) USER MOD Single : B 9 SER OG : rot -96:sc= 0.142 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 1.916 2.126 -5.503 1.00 25.00 N ATOM 30 CA VAL A 3 2.974 2.000 -6.499 1.00 25.00 C ATOM 31 C VAL A 3 3.240 0.529 -6.817 1.00 25.00 C ATOM 32 O VAL A 3 3.483 0.184 -7.957 1.00 25.00 O ATOM 33 CB VAL A 3 4.265 2.756 -6.044 1.00 25.00 C ATOM 34 CG1 VAL A 3 4.798 2.213 -4.702 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.346 2.698 -7.134 1.00 25.00 C ATOM 0 HA VAL A 3 2.643 2.474 -7.423 1.00 25.00 H new ATOM 0 HB VAL A 3 3.997 3.801 -5.888 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.696 2.762 -4.418 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.037 2.337 -3.931 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.038 1.155 -4.807 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.234 3.231 -6.794 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.602 1.658 -7.337 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.970 3.164 -8.045 1.00 25.00 H new ATOM 45 N GLU A 4 3.121 -0.350 -5.831 1.00 25.00 N ATOM 46 CA GLU A 4 3.336 -1.777 -6.072 1.00 25.00 C ATOM 47 C GLU A 4 2.231 -2.311 -6.965 1.00 25.00 C ATOM 48 O GLU A 4 2.491 -3.052 -7.902 1.00 25.00 O ATOM 49 CB GLU A 4 3.339 -2.561 -4.755 1.00 25.00 C ATOM 50 CG GLU A 4 4.514 -2.226 -3.859 1.00 25.00 C ATOM 51 CD GLU A 4 4.497 -3.003 -2.573 1.00 25.00 C ATOM 52 OE1 GLU A 4 5.378 -3.705 -2.218 1.00 25.00 O ATOM 53 OE2 GLU A 4 3.431 -2.824 -1.865 1.00 25.00 O ATOM 0 H GLU A 4 2.881 -0.109 -4.869 1.00 25.00 H new ATOM 0 HA GLU A 4 4.305 -1.901 -6.555 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.412 -2.358 -4.218 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.353 -3.628 -4.976 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.443 -2.431 -4.391 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.504 -1.159 -3.635 1.00 25.00 H new ATOM 61 N GLN A 5 1.003 -1.906 -6.678 1.00 25.00 N ATOM 62 CA GLN A 5 -0.164 -2.358 -7.436 1.00 25.00 C ATOM 63 C GLN A 5 -0.066 -1.951 -8.905 1.00 25.00 C ATOM 64 O GLN A 5 -0.489 -2.696 -9.780 1.00 25.00 O ATOM 65 CB GLN A 5 -1.436 -1.789 -6.798 1.00 25.00 C ATOM 66 CG GLN A 5 -1.723 -2.395 -5.419 1.00 25.00 C ATOM 67 CD GLN A 5 -2.675 -1.560 -4.593 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.259 -0.843 -3.686 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.947 -1.660 -4.874 1.00 25.00 N ATOM 0 H GLN A 5 0.783 -1.260 -5.920 1.00 25.00 H new ATOM 0 HA GLN A 5 -0.201 -3.447 -7.405 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.338 -0.708 -6.703 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.284 -1.976 -7.457 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.141 -3.393 -5.547 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.785 -2.510 -4.876 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.255 -2.266 -5.635 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.632 -1.132 -4.333 1.00 25.00 H new ATOM 78 N CYS A 6 0.532 -0.799 -9.176 1.00 25.00 N ATOM 79 CA CYS A 6 0.737 -0.357 -10.552 1.00 25.00 C ATOM 80 C CYS A 6 1.985 -0.963 -11.200 1.00 25.00 C ATOM 81 O CYS A 6 2.066 -1.037 -12.419 1.00 25.00 O ATOM 82 CB CYS A 6 0.857 1.168 -10.600 1.00 25.00 C ATOM 83 SG CYS A 6 -0.655 2.052 -10.088 1.00 25.00 S ATOM 0 H CYS A 6 0.883 -0.155 -8.467 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.131 -0.700 -11.115 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.681 1.477 -9.957 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.115 1.469 -11.615 1.00 25.00 H new ATOM 88 N CYS A 7 2.967 -1.357 -10.399 1.00 25.00 N ATOM 89 CA CYS A 7 4.230 -1.861 -10.939 1.00 25.00 C ATOM 90 C CYS A 7 4.210 -3.357 -11.220 1.00 25.00 C ATOM 91 O CYS A 7 4.482 -3.788 -12.332 1.00 25.00 O ATOM 92 CB CYS A 7 5.383 -1.578 -9.967 1.00 25.00 C ATOM 93 SG CYS A 7 6.520 -0.275 -10.536 1.00 25.00 S ATOM 0 H CYS A 7 2.918 -1.339 -9.380 1.00 25.00 H new ATOM 0 HA CYS A 7 4.374 -1.337 -11.884 1.00 25.00 H new ATOM 0 HB2 CYS A 7 4.969 -1.290 -9.001 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.948 -2.497 -9.810 1.00 25.00 H new ATOM 98 N THR A 8 3.947 -4.154 -10.193 1.00 25.00 N ATOM 99 CA THR A 8 4.046 -5.609 -10.322 1.00 25.00 C ATOM 100 C THR A 8 2.785 -6.173 -10.956 1.00 25.00 C ATOM 101 O THR A 8 2.786 -7.271 -11.509 1.00 25.00 O ATOM 102 CB THR A 8 4.345 -6.284 -8.953 1.00 25.00 C ATOM 103 OG1 THR A 8 4.850 -7.602 -9.172 1.00 25.00 O ATOM 104 CG2 THR A 8 3.118 -6.389 -8.063 1.00 25.00 C ATOM 0 H THR A 8 3.666 -3.826 -9.269 1.00 25.00 H new ATOM 0 HA THR A 8 4.886 -5.834 -10.979 1.00 25.00 H new ATOM 0 HB THR A 8 5.076 -5.653 -8.447 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.040 -8.027 -8.310 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.390 -6.868 -7.123 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.728 -5.391 -7.862 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.354 -6.983 -8.565 1.00 25.00 H new ATOM 112 N SER A 9 1.723 -5.384 -10.927 1.00 25.00 N ATOM 113 CA SER A 9 0.467 -5.762 -11.549 1.00 25.00 C ATOM 114 C SER A 9 -0.086 -4.525 -12.234 1.00 25.00 C ATOM 115 O SER A 9 0.673 -3.607 -12.511 1.00 25.00 O ATOM 116 CB SER A 9 -0.515 -6.303 -10.505 1.00 25.00 C ATOM 117 OG SER A 9 0.051 -7.401 -9.811 1.00 25.00 O ATOM 0 H SER A 9 1.708 -4.470 -10.475 1.00 25.00 H new ATOM 0 HA SER A 9 0.622 -6.559 -12.276 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.775 -5.514 -9.799 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.440 -6.612 -10.993 1.00 25.00 H new ATOM 0 HG SER A 9 -0.589 -7.733 -9.147 1.00 25.00 H new ATOM 123 N ILE A 10 -1.350 -4.542 -12.621 1.00 25.00 N ATOM 124 CA ILE A 10 -1.912 -3.443 -13.404 1.00 25.00 C ATOM 125 C ILE A 10 -3.005 -2.758 -12.607 1.00 25.00 C ATOM 126 O ILE A 10 -4.061 -3.335 -12.362 1.00 25.00 O ATOM 127 CB ILE A 10 -2.463 -3.935 -14.758 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.348 -4.720 -15.471 1.00 25.00 C ATOM 129 CG2 ILE A 10 -2.937 -2.728 -15.604 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.655 -5.207 -16.834 1.00 25.00 C ATOM 0 H ILE A 10 -2.005 -5.295 -12.411 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.114 -2.731 -13.615 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.324 -4.588 -14.612 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -0.464 -4.084 -15.526 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -1.085 -5.578 -14.853 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.325 -3.083 -16.559 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.723 -2.195 -15.069 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.098 -2.056 -15.781 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.794 -5.744 -17.231 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.514 -5.877 -16.796 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.884 -4.360 -17.480 1.00 25.00 H new ATOM 142 N CYS A 11 -2.750 -1.525 -12.208 1.00 25.00 N ATOM 143 CA CYS A 11 -3.752 -0.735 -11.514 1.00 25.00 C ATOM 144 C CYS A 11 -4.618 -0.071 -12.587 1.00 25.00 C ATOM 145 O CYS A 11 -4.141 0.220 -13.687 1.00 25.00 O ATOM 146 CB CYS A 11 -3.075 0.293 -10.602 1.00 25.00 C ATOM 147 SG CYS A 11 -2.035 1.508 -11.475 1.00 25.00 S ATOM 0 H CYS A 11 -1.859 -1.049 -12.352 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.377 -1.354 -10.870 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.844 0.827 -10.043 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.460 -0.235 -9.873 1.00 25.00 H new ATOM 152 N SER A 12 -5.896 0.116 -12.302 1.00 25.00 N ATOM 153 CA SER A 12 -6.811 0.697 -13.287 1.00 25.00 C ATOM 154 C SER A 12 -6.680 2.215 -13.285 1.00 25.00 C ATOM 155 O SER A 12 -6.072 2.789 -12.387 1.00 25.00 O ATOM 156 CB SER A 12 -8.253 0.299 -12.968 1.00 25.00 C ATOM 157 OG SER A 12 -8.680 0.889 -11.753 1.00 25.00 O ATOM 0 H SER A 12 -6.326 -0.121 -11.408 1.00 25.00 H new ATOM 0 HA SER A 12 -6.551 0.317 -14.275 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.910 0.612 -13.780 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.328 -0.786 -12.897 1.00 25.00 H new ATOM 0 HG SER A 12 -9.540 0.502 -11.486 1.00 25.00 H new ATOM 163 N LEU A 13 -7.290 2.875 -14.263 1.00 25.00 N ATOM 164 CA LEU A 13 -7.246 4.338 -14.331 1.00 25.00 C ATOM 165 C LEU A 13 -7.888 4.968 -13.091 1.00 25.00 C ATOM 166 O LEU A 13 -7.472 6.022 -12.644 1.00 25.00 O ATOM 167 CB LEU A 13 -7.919 4.840 -15.619 1.00 25.00 C ATOM 168 CG LEU A 13 -9.445 4.681 -15.754 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.170 5.962 -15.340 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.801 4.332 -17.196 1.00 25.00 C ATOM 0 H LEU A 13 -7.817 2.430 -15.014 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.200 4.645 -14.352 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.684 5.899 -15.726 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.455 4.324 -16.460 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.765 3.877 -15.092 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.246 5.821 -15.445 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -9.934 6.194 -14.301 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -9.848 6.785 -15.978 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -10.881 4.220 -17.287 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.461 5.129 -17.858 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.315 3.397 -17.475 1.00 25.00 H new ATOM 182 N TYR A 14 -8.855 4.283 -12.500 1.00 25.00 N ATOM 183 CA TYR A 14 -9.522 4.782 -11.301 1.00 25.00 C ATOM 184 C TYR A 14 -8.554 4.802 -10.129 1.00 25.00 C ATOM 185 O TYR A 14 -8.562 5.707 -9.307 1.00 25.00 O ATOM 186 CB TYR A 14 -10.707 3.883 -10.971 1.00 25.00 C ATOM 187 CG TYR A 14 -11.578 3.604 -12.170 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.354 4.623 -12.756 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.620 2.314 -12.740 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.159 4.360 -13.897 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.425 2.048 -13.882 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.182 3.080 -14.451 1.00 25.00 C ATOM 193 OH TYR A 14 -13.951 2.836 -15.558 1.00 25.00 O ATOM 0 H TYR A 14 -9.197 3.380 -12.829 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.871 5.798 -11.485 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.340 2.940 -10.566 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.308 4.352 -10.192 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.337 5.617 -12.333 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -11.034 1.519 -12.304 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.752 5.150 -14.334 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.452 1.056 -14.308 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.857 1.897 -15.821 1.00 25.00 H new ATOM 203 N GLN A 15 -7.683 3.808 -10.083 1.00 25.00 N ATOM 204 CA GLN A 15 -6.660 3.742 -9.048 1.00 25.00 C ATOM 205 C GLN A 15 -5.613 4.820 -9.299 1.00 25.00 C ATOM 206 O GLN A 15 -5.130 5.450 -8.370 1.00 25.00 O ATOM 207 CB GLN A 15 -6.018 2.371 -9.033 1.00 25.00 C ATOM 208 CG GLN A 15 -7.020 1.286 -8.739 1.00 25.00 C ATOM 209 CD GLN A 15 -6.392 0.137 -8.026 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.672 -0.656 -8.609 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.620 0.063 -6.747 1.00 25.00 N ATOM 0 H GLN A 15 -7.662 3.035 -10.749 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.120 3.914 -8.075 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.548 2.180 -9.998 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.227 2.348 -8.283 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.830 1.692 -8.133 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.464 0.938 -9.672 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.229 0.747 -6.297 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.190 -0.679 -6.194 1.00 25.00 H new ATOM 220 N LEU A 16 -5.299 5.057 -10.564 1.00 25.00 N ATOM 221 CA LEU A 16 -4.348 6.100 -10.950 1.00 25.00 C ATOM 222 C LEU A 16 -4.818 7.491 -10.513 1.00 25.00 C ATOM 223 O LEU A 16 -4.006 8.311 -10.119 1.00 25.00 O ATOM 224 CB LEU A 16 -4.061 6.058 -12.456 1.00 25.00 C ATOM 225 CG LEU A 16 -3.154 4.896 -12.902 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.126 4.782 -14.414 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.721 5.078 -12.399 1.00 25.00 C ATOM 0 H LEU A 16 -5.691 4.538 -11.350 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.415 5.896 -10.425 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.008 5.989 -12.992 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.596 6.999 -12.751 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.572 3.986 -12.471 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.479 3.954 -14.705 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.135 4.601 -14.784 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.744 5.709 -14.842 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.109 4.240 -12.732 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.311 6.007 -12.796 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.720 5.117 -11.310 1.00 25.00 H new ATOM 239 N GLU A 17 -6.119 7.751 -10.554 1.00 25.00 N ATOM 240 CA GLU A 17 -6.663 9.045 -10.103 1.00 25.00 C ATOM 241 C GLU A 17 -6.260 9.399 -8.657 1.00 25.00 C ATOM 242 O GLU A 17 -6.187 10.569 -8.306 1.00 25.00 O ATOM 243 CB GLU A 17 -8.195 9.040 -10.192 1.00 25.00 C ATOM 244 CG GLU A 17 -8.740 9.058 -11.613 1.00 25.00 C ATOM 245 CD GLU A 17 -10.227 8.848 -11.662 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.746 7.944 -12.258 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.899 9.731 -10.995 1.00 25.00 O ATOM 0 H GLU A 17 -6.821 7.093 -10.892 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.237 9.798 -10.766 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.574 8.155 -9.681 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.581 9.907 -9.656 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.496 10.012 -12.080 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.247 8.281 -12.198 1.00 25.00 H new ATOM 255 N ASN A 18 -5.961 8.400 -7.836 1.00 25.00 N ATOM 256 CA ASN A 18 -5.526 8.633 -6.451 1.00 25.00 C ATOM 257 C ASN A 18 -4.182 9.366 -6.371 1.00 25.00 C ATOM 258 O ASN A 18 -3.901 10.026 -5.385 1.00 25.00 O ATOM 259 CB ASN A 18 -5.455 7.328 -5.667 1.00 25.00 C ATOM 260 CG ASN A 18 -6.811 6.724 -5.438 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.693 7.348 -4.885 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.987 5.510 -5.875 1.00 25.00 N ATOM 0 H ASN A 18 -6.010 7.416 -8.100 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.280 9.278 -6.000 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.830 6.617 -6.206 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.974 7.510 -4.706 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.891 5.052 -5.757 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.221 5.018 -6.335 1.00 25.00 H new ATOM 269 N TYR A 19 -3.337 9.227 -7.385 1.00 25.00 N ATOM 270 CA TYR A 19 -2.046 9.935 -7.414 1.00 25.00 C ATOM 271 C TYR A 19 -2.263 11.449 -7.565 1.00 25.00 C ATOM 272 O TYR A 19 -1.335 12.228 -7.395 1.00 25.00 O ATOM 273 CB TYR A 19 -1.200 9.446 -8.590 1.00 25.00 C ATOM 274 CG TYR A 19 -0.570 8.080 -8.412 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.259 6.911 -8.785 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.740 7.949 -7.907 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.656 5.638 -8.669 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.350 6.670 -7.786 1.00 25.00 C ATOM 279 CZ TYR A 19 0.644 5.529 -8.176 1.00 25.00 C ATOM 280 OH TYR A 19 1.221 4.292 -8.078 1.00 25.00 O ATOM 0 H TYR A 19 -3.513 8.636 -8.198 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.531 9.731 -6.475 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.826 9.426 -9.482 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.408 10.172 -8.773 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.266 6.988 -9.167 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.287 8.831 -7.608 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.200 4.752 -8.961 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.353 6.581 -7.395 1.00 25.00 H new ATOM 0 HH TYR A 19 0.710 3.649 -8.613 1.00 25.00 H new ATOM 290 N CYS A 20 -3.490 11.858 -7.867 1.00 25.00 N ATOM 291 CA CYS A 20 -3.838 13.275 -7.963 1.00 25.00 C ATOM 292 C CYS A 20 -4.610 13.717 -6.718 1.00 25.00 C ATOM 293 O CYS A 20 -5.381 14.673 -6.750 1.00 25.00 O ATOM 294 CB CYS A 20 -4.712 13.524 -9.194 1.00 25.00 C ATOM 295 SG CYS A 20 -3.998 12.966 -10.772 1.00 25.00 S ATOM 0 H CYS A 20 -4.268 11.224 -8.051 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.913 13.846 -8.046 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.669 13.023 -9.048 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.919 14.592 -9.264 1.00 25.00 H new ATOM 300 N ASN A 21 -4.441 12.977 -5.620 1.00 25.00 N ATOM 301 CA ASN A 21 -5.151 13.232 -4.352 1.00 25.00 C ATOM 302 C ASN A 21 -4.179 13.505 -3.210 1.00 25.00 C ATOM 303 O ASN A 21 -3.419 12.690 -2.731 1.00 25.00 O ATOM 304 CB ASN A 21 -6.103 12.057 -4.012 1.00 25.00 C ATOM 305 CG ASN A 21 -7.066 12.419 -2.916 1.00 25.00 C ATOM 306 OD1 ASN A 21 -6.768 13.005 -1.908 1.00 25.00 O ATOM 307 ND2 ASN A 21 -8.322 12.040 -3.110 1.00 25.00 N ATOM 308 OXT ASN A 21 -4.191 14.731 -2.804 1.00 25.00 O ATOM 0 H ASN A 21 -3.807 12.179 -5.579 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.754 14.130 -4.482 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.659 11.770 -4.904 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -5.516 11.190 -3.709 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -9.031 12.245 -2.406 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -8.579 11.543 -3.963 1.00 25.00 H new ATOM 317 N PHE B 1 -7.743 4.144 -22.650 1.00 25.00 N ATOM 318 CA PHE B 1 -6.603 3.649 -21.827 1.00 25.00 C ATOM 319 C PHE B 1 -6.286 2.212 -22.207 1.00 25.00 C ATOM 320 O PHE B 1 -7.137 1.549 -22.773 1.00 25.00 O ATOM 321 CB PHE B 1 -6.960 3.753 -20.338 1.00 25.00 C ATOM 322 CG PHE B 1 -5.762 3.715 -19.424 1.00 25.00 C ATOM 323 CD1 PHE B 1 -4.976 4.869 -19.232 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.409 2.528 -18.753 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.840 4.837 -18.386 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.275 2.486 -17.904 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.489 3.642 -17.728 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.384 4.765 -23.403 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.240 3.336 -23.076 1.00 25.00 H new ATOM 0 H3 PHE B 1 -8.401 4.677 -22.046 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.720 4.260 -22.015 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -7.506 4.681 -20.168 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.632 2.935 -20.076 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.242 5.787 -19.735 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.009 1.640 -18.887 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.244 5.727 -18.246 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.014 1.571 -17.394 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.619 3.612 -17.089 1.00 25.00 H new ATOM 339 N VAL B 2 -5.078 1.738 -21.927 1.00 25.00 N ATOM 340 CA VAL B 2 -4.665 0.378 -22.292 1.00 25.00 C ATOM 341 C VAL B 2 -3.911 -0.203 -21.100 1.00 25.00 C ATOM 342 O VAL B 2 -3.233 0.531 -20.382 1.00 25.00 O ATOM 343 CB VAL B 2 -3.789 0.380 -23.599 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.466 1.146 -23.397 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.506 -1.049 -24.079 1.00 25.00 C ATOM 0 H VAL B 2 -4.358 2.276 -21.445 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.534 -0.240 -22.517 1.00 25.00 H new ATOM 0 HB VAL B 2 -4.364 0.897 -24.367 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.889 1.125 -24.321 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.682 2.180 -23.127 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -1.891 0.675 -22.600 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.899 -1.015 -24.984 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -2.970 -1.594 -23.302 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.448 -1.554 -24.293 1.00 25.00 H new ATOM 355 N ASN B 3 -4.074 -1.493 -20.837 1.00 25.00 N ATOM 356 CA ASN B 3 -3.390 -2.110 -19.706 1.00 25.00 C ATOM 357 C ASN B 3 -1.935 -2.374 -20.015 1.00 25.00 C ATOM 358 O ASN B 3 -1.585 -2.901 -21.063 1.00 25.00 O ATOM 359 CB ASN B 3 -4.029 -3.432 -19.265 1.00 25.00 C ATOM 360 CG ASN B 3 -4.049 -4.481 -20.350 1.00 25.00 C ATOM 361 OD1 ASN B 3 -3.167 -5.310 -20.430 1.00 25.00 O ATOM 362 ND2 ASN B 3 -5.085 -4.485 -21.148 1.00 25.00 N ATOM 0 H ASN B 3 -4.663 -2.124 -21.380 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.481 -1.389 -18.893 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.484 -3.821 -18.405 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -5.050 -3.241 -18.936 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.171 -5.202 -21.868 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.807 -3.771 -21.050 1.00 25.00 H new ATOM 369 N GLN B 4 -1.095 -2.011 -19.066 1.00 25.00 N ATOM 370 CA GLN B 4 0.312 -2.351 -19.081 1.00 25.00 C ATOM 371 C GLN B 4 0.754 -2.192 -17.641 1.00 25.00 C ATOM 372 O GLN B 4 0.191 -1.384 -16.911 1.00 25.00 O ATOM 373 CB GLN B 4 1.101 -1.418 -20.016 1.00 25.00 C ATOM 374 CG GLN B 4 0.789 0.061 -19.831 1.00 25.00 C ATOM 375 CD GLN B 4 1.545 0.934 -20.802 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.600 1.469 -20.484 1.00 25.00 O ATOM 377 NE2 GLN B 4 1.015 1.087 -21.987 1.00 25.00 N ATOM 0 H GLN B 4 -1.376 -1.464 -18.252 1.00 25.00 H new ATOM 0 HA GLN B 4 0.490 -3.358 -19.457 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.167 -1.576 -19.853 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.892 -1.696 -21.049 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.281 0.223 -19.959 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.037 0.357 -18.812 1.00 25.00 H new ATOM 0 HE21 GLN B 4 0.135 0.625 -22.215 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.482 1.668 -22.683 1.00 25.00 H new ATOM 386 N HIS B 5 1.766 -2.936 -17.240 1.00 25.00 N ATOM 387 CA HIS B 5 2.422 -2.695 -15.945 1.00 25.00 C ATOM 388 C HIS B 5 3.133 -1.339 -16.041 1.00 25.00 C ATOM 389 O HIS B 5 3.618 -0.968 -17.113 1.00 25.00 O ATOM 390 CB HIS B 5 3.415 -3.811 -15.618 1.00 25.00 C ATOM 391 CG HIS B 5 2.765 -5.143 -15.403 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.736 -5.350 -14.504 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.968 -6.356 -15.964 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.349 -6.619 -14.579 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.089 -7.238 -15.437 1.00 25.00 N ATOM 0 H HIS B 5 2.158 -3.709 -17.778 1.00 25.00 H new ATOM 0 HA HIS B 5 1.686 -2.684 -15.141 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.137 -3.894 -16.431 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.974 -3.539 -14.722 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.712 -6.584 -16.713 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.543 -7.062 -14.012 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.022 -8.227 -15.677 1.00 25.00 H new ATOM 404 N LEU B 6 3.142 -0.581 -14.954 1.00 25.00 N ATOM 405 CA LEU B 6 3.631 0.800 -14.962 1.00 25.00 C ATOM 406 C LEU B 6 4.659 1.105 -13.874 1.00 25.00 C ATOM 407 O LEU B 6 4.309 1.314 -12.717 1.00 25.00 O ATOM 408 CB LEU B 6 2.442 1.744 -14.753 1.00 25.00 C ATOM 409 CG LEU B 6 1.355 1.755 -15.835 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.143 2.517 -15.317 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.869 2.386 -17.129 1.00 25.00 C ATOM 0 H LEU B 6 2.813 -0.900 -14.043 1.00 25.00 H new ATOM 0 HA LEU B 6 4.123 0.943 -15.924 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.971 1.488 -13.804 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.829 2.758 -14.654 1.00 25.00 H new ATOM 0 HG LEU B 6 1.073 0.727 -16.061 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.634 2.529 -16.082 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.238 2.028 -14.420 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.432 3.540 -15.078 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.076 2.379 -17.877 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.177 3.414 -16.935 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.721 1.815 -17.499 1.00 25.00 H new ATOM 423 N CYS B 7 5.919 1.215 -14.271 1.00 25.00 N ATOM 424 CA CYS B 7 6.991 1.622 -13.361 1.00 25.00 C ATOM 425 C CYS B 7 7.764 2.787 -13.969 1.00 25.00 C ATOM 426 O CYS B 7 7.817 2.929 -15.193 1.00 25.00 O ATOM 427 CB CYS B 7 7.959 0.462 -13.115 1.00 25.00 C ATOM 428 SG CYS B 7 7.208 -0.988 -12.309 1.00 25.00 S ATOM 0 H CYS B 7 6.230 1.027 -15.224 1.00 25.00 H new ATOM 0 HA CYS B 7 6.542 1.921 -12.414 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.385 0.152 -14.069 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.784 0.818 -12.498 1.00 25.00 H new ATOM 433 N GLY B 8 8.388 3.599 -13.127 1.00 25.00 N ATOM 434 CA GLY B 8 9.209 4.696 -13.619 1.00 25.00 C ATOM 435 C GLY B 8 8.445 5.670 -14.493 1.00 25.00 C ATOM 436 O GLY B 8 7.299 6.015 -14.212 1.00 25.00 O ATOM 0 H GLY B 8 8.343 3.521 -12.111 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.631 5.234 -12.770 1.00 25.00 H new ATOM 0 HA3 GLY B 8 10.046 4.289 -14.186 1.00 25.00 H new ATOM 440 N SER B 9 9.068 6.080 -15.588 1.00 25.00 N ATOM 441 CA SER B 9 8.475 7.027 -16.530 1.00 25.00 C ATOM 442 C SER B 9 7.151 6.548 -17.122 1.00 25.00 C ATOM 443 O SER B 9 6.303 7.361 -17.465 1.00 25.00 O ATOM 444 CB SER B 9 9.470 7.265 -17.657 1.00 25.00 C ATOM 445 OG SER B 9 10.412 6.201 -17.691 1.00 25.00 O ATOM 0 H SER B 9 10.002 5.766 -15.852 1.00 25.00 H new ATOM 0 HA SER B 9 8.256 7.942 -15.980 1.00 25.00 H new ATOM 0 HB2 SER B 9 8.946 7.332 -18.611 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.984 8.215 -17.508 1.00 25.00 H new ATOM 0 HG SER B 9 11.218 6.461 -17.197 1.00 25.00 H new ATOM 451 N HIS B 10 6.948 5.239 -17.220 1.00 25.00 N ATOM 452 CA HIS B 10 5.678 4.720 -17.736 1.00 25.00 C ATOM 453 C HIS B 10 4.527 5.143 -16.835 1.00 25.00 C ATOM 454 O HIS B 10 3.467 5.514 -17.317 1.00 25.00 O ATOM 455 CB HIS B 10 5.699 3.194 -17.832 1.00 25.00 C ATOM 456 CG HIS B 10 6.145 2.679 -19.163 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.273 2.125 -20.099 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.370 2.610 -19.751 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.962 1.755 -21.165 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.225 2.038 -20.979 1.00 25.00 N ATOM 0 H HIS B 10 7.629 4.527 -16.956 1.00 25.00 H new ATOM 0 HA HIS B 10 5.538 5.134 -18.734 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.360 2.800 -17.060 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.700 2.812 -17.621 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.265 2.022 -19.980 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.299 2.951 -19.318 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.548 1.293 -22.049 1.00 25.00 H new ATOM 469 N LEU B 11 4.743 5.099 -15.528 1.00 25.00 N ATOM 470 CA LEU B 11 3.706 5.471 -14.569 1.00 25.00 C ATOM 471 C LEU B 11 3.395 6.957 -14.692 1.00 25.00 C ATOM 472 O LEU B 11 2.243 7.362 -14.677 1.00 25.00 O ATOM 473 CB LEU B 11 4.174 5.136 -13.145 1.00 25.00 C ATOM 474 CG LEU B 11 3.183 5.386 -11.995 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.890 4.603 -12.168 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.849 4.981 -10.684 1.00 25.00 C ATOM 0 H LEU B 11 5.625 4.810 -15.105 1.00 25.00 H new ATOM 0 HA LEU B 11 2.798 4.907 -14.782 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.457 4.084 -13.123 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.076 5.713 -12.943 1.00 25.00 H new ATOM 0 HG LEU B 11 2.924 6.445 -11.993 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.223 4.813 -11.332 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.408 4.898 -13.100 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.112 3.536 -12.197 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.159 5.152 -9.857 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.115 3.925 -10.722 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.750 5.577 -10.534 1.00 25.00 H new ATOM 488 N VAL B 12 4.434 7.755 -14.870 1.00 25.00 N ATOM 489 CA VAL B 12 4.281 9.202 -15.022 1.00 25.00 C ATOM 490 C VAL B 12 3.487 9.530 -16.292 1.00 25.00 C ATOM 491 O VAL B 12 2.562 10.332 -16.266 1.00 25.00 O ATOM 492 CB VAL B 12 5.683 9.881 -15.070 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.564 11.389 -15.230 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.472 9.555 -13.788 1.00 25.00 C ATOM 0 H VAL B 12 5.399 7.429 -14.914 1.00 25.00 H new ATOM 0 HA VAL B 12 3.729 9.587 -14.165 1.00 25.00 H new ATOM 0 HB VAL B 12 6.215 9.488 -15.936 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.560 11.831 -15.260 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.038 11.616 -16.157 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.009 11.802 -14.388 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.450 10.034 -13.831 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.925 9.924 -12.920 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.600 8.476 -13.704 1.00 25.00 H new ATOM 504 N GLU B 13 3.812 8.874 -17.398 1.00 25.00 N ATOM 505 CA GLU B 13 3.104 9.109 -18.658 1.00 25.00 C ATOM 506 C GLU B 13 1.653 8.647 -18.574 1.00 25.00 C ATOM 507 O GLU B 13 0.768 9.237 -19.185 1.00 25.00 O ATOM 508 CB GLU B 13 3.811 8.384 -19.805 1.00 25.00 C ATOM 509 CG GLU B 13 5.121 9.050 -20.214 1.00 25.00 C ATOM 510 CD GLU B 13 4.919 10.450 -20.714 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.230 10.729 -21.645 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.545 11.341 -20.027 1.00 25.00 O ATOM 0 H GLU B 13 4.556 8.178 -17.453 1.00 25.00 H new ATOM 0 HA GLU B 13 3.111 10.182 -18.848 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.011 7.354 -19.508 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.145 8.344 -20.667 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.799 9.066 -19.361 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.601 8.455 -20.991 1.00 25.00 H new ATOM 520 N ALA B 14 1.398 7.614 -17.789 1.00 25.00 N ATOM 521 CA ALA B 14 0.035 7.137 -17.610 1.00 25.00 C ATOM 522 C ALA B 14 -0.763 8.180 -16.829 1.00 25.00 C ATOM 523 O ALA B 14 -1.917 8.450 -17.140 1.00 25.00 O ATOM 524 CB ALA B 14 0.041 5.810 -16.875 1.00 25.00 C ATOM 0 H ALA B 14 2.106 7.094 -17.271 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.432 6.986 -18.583 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.984 5.461 -16.746 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.604 5.077 -17.453 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.507 5.937 -15.898 1.00 25.00 H new ATOM 530 N LEU B 15 -0.135 8.772 -15.825 1.00 25.00 N ATOM 531 CA LEU B 15 -0.788 9.786 -15.006 1.00 25.00 C ATOM 532 C LEU B 15 -1.109 11.044 -15.797 1.00 25.00 C ATOM 533 O LEU B 15 -2.152 11.653 -15.570 1.00 25.00 O ATOM 534 CB LEU B 15 0.082 10.136 -13.796 1.00 25.00 C ATOM 535 CG LEU B 15 0.100 9.094 -12.668 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.127 9.454 -11.601 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.276 8.982 -12.056 1.00 25.00 C ATOM 0 H LEU B 15 0.828 8.569 -15.556 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.733 9.363 -14.664 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.105 10.291 -14.139 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.264 11.084 -13.385 1.00 25.00 H new ATOM 0 HG LEU B 15 0.385 8.131 -13.093 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.116 8.698 -10.816 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.119 9.496 -12.051 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.881 10.426 -11.172 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.259 8.242 -11.256 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.573 9.949 -11.650 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.990 8.675 -12.820 1.00 25.00 H new ATOM 549 N TYR B 16 -0.275 11.386 -16.773 1.00 25.00 N ATOM 550 CA TYR B 16 -0.566 12.524 -17.651 1.00 25.00 C ATOM 551 C TYR B 16 -1.900 12.316 -18.350 1.00 25.00 C ATOM 552 O TYR B 16 -2.694 13.238 -18.465 1.00 25.00 O ATOM 553 CB TYR B 16 0.525 12.699 -18.718 1.00 25.00 C ATOM 554 CG TYR B 16 1.652 13.616 -18.303 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.458 15.012 -18.250 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.922 13.104 -17.969 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.514 15.881 -17.862 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.983 13.971 -17.591 1.00 25.00 C ATOM 559 CZ TYR B 16 3.764 15.350 -17.536 1.00 25.00 C ATOM 560 OH TYR B 16 4.777 16.193 -17.161 1.00 25.00 O ATOM 0 H TYR B 16 0.599 10.901 -16.978 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.601 13.418 -17.029 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.938 11.721 -18.963 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.069 13.090 -19.628 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.494 15.426 -18.508 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.091 12.038 -18.001 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.350 16.948 -17.819 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.954 13.566 -17.347 1.00 25.00 H new ATOM 0 HH TYR B 16 5.582 15.670 -16.966 1.00 25.00 H new ATOM 570 N LEU B 17 -2.157 11.103 -18.811 1.00 25.00 N ATOM 571 CA LEU B 17 -3.410 10.815 -19.505 1.00 25.00 C ATOM 572 C LEU B 17 -4.619 10.798 -18.578 1.00 25.00 C ATOM 573 O LEU B 17 -5.694 11.259 -18.941 1.00 25.00 O ATOM 574 CB LEU B 17 -3.333 9.458 -20.195 1.00 25.00 C ATOM 575 CG LEU B 17 -2.266 9.287 -21.287 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.216 7.818 -21.714 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.553 10.173 -22.502 1.00 25.00 C ATOM 0 H LEU B 17 -1.525 10.307 -18.721 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.541 11.621 -20.227 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.160 8.700 -19.431 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.307 9.248 -20.638 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.303 9.593 -20.877 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.460 7.690 -22.489 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.963 7.198 -20.854 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.189 7.519 -22.103 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.777 10.024 -23.252 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.522 9.908 -22.925 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.565 11.219 -22.195 1.00 25.00 H new ATOM 589 N VAL B 18 -4.463 10.201 -17.404 1.00 25.00 N ATOM 590 CA VAL B 18 -5.592 10.019 -16.486 1.00 25.00 C ATOM 591 C VAL B 18 -5.973 11.325 -15.811 1.00 25.00 C ATOM 592 O VAL B 18 -7.157 11.641 -15.660 1.00 25.00 O ATOM 593 CB VAL B 18 -5.254 8.950 -15.408 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.384 8.808 -14.388 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.014 7.608 -16.082 1.00 25.00 C ATOM 0 H VAL B 18 -3.575 9.835 -17.062 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.442 9.677 -17.076 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.357 9.274 -14.881 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.115 8.053 -13.649 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.545 9.763 -13.888 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.299 8.506 -14.898 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.777 6.859 -15.327 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.911 7.307 -16.623 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.181 7.695 -16.780 1.00 25.00 H new ATOM 605 N CYS B 19 -4.982 12.098 -15.408 1.00 25.00 N ATOM 606 CA CYS B 19 -5.267 13.364 -14.752 1.00 25.00 C ATOM 607 C CYS B 19 -5.459 14.487 -15.770 1.00 25.00 C ATOM 608 O CYS B 19 -6.071 15.518 -15.460 1.00 25.00 O ATOM 609 CB CYS B 19 -4.188 13.715 -13.733 1.00 25.00 C ATOM 610 SG CYS B 19 -4.938 14.148 -12.128 1.00 25.00 S ATOM 0 H CYS B 19 -3.992 11.880 -15.519 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.206 13.250 -14.210 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.510 12.871 -13.608 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.592 14.551 -14.099 1.00 25.00 H new ATOM 615 N GLY B 20 -5.003 14.278 -16.996 1.00 25.00 N ATOM 616 CA GLY B 20 -5.181 15.279 -18.031 1.00 25.00 C ATOM 617 C GLY B 20 -4.377 16.539 -17.770 1.00 25.00 C ATOM 618 O GLY B 20 -3.375 16.533 -17.052 1.00 25.00 O ATOM 0 H GLY B 20 -4.513 13.434 -17.294 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.887 14.858 -18.993 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.238 15.536 -18.105 1.00 25.00 H new ATOM 622 N GLU B 21 -4.852 17.645 -18.324 1.00 25.00 N ATOM 623 CA GLU B 21 -4.182 18.945 -18.209 1.00 25.00 C ATOM 624 C GLU B 21 -4.139 19.516 -16.785 1.00 25.00 C ATOM 625 O GLU B 21 -3.518 20.545 -16.553 1.00 25.00 O ATOM 626 CB GLU B 21 -4.865 19.972 -19.125 1.00 25.00 C ATOM 627 CG GLU B 21 -4.956 19.545 -20.594 1.00 25.00 C ATOM 628 CD GLU B 21 -3.623 19.160 -21.167 1.00 25.00 C ATOM 629 OE1 GLU B 21 -3.389 18.073 -21.605 1.00 25.00 O ATOM 630 OE2 GLU B 21 -2.744 20.113 -21.135 1.00 25.00 O ATOM 0 H GLU B 21 -5.714 17.673 -18.868 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.150 18.763 -18.508 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.871 20.162 -18.751 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.319 20.914 -19.066 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -5.642 18.703 -20.682 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.377 20.362 -21.180 1.00 25.00 H new ATOM 638 N ARG B 22 -4.809 18.863 -15.842 1.00 25.00 N ATOM 639 CA ARG B 22 -4.816 19.317 -14.446 1.00 25.00 C ATOM 640 C ARG B 22 -3.451 19.130 -13.795 1.00 25.00 C ATOM 641 O ARG B 22 -3.140 19.781 -12.805 1.00 25.00 O ATOM 642 CB ARG B 22 -5.842 18.523 -13.635 1.00 25.00 C ATOM 643 CG ARG B 22 -7.285 18.774 -14.054 1.00 25.00 C ATOM 644 CD ARG B 22 -8.245 17.886 -13.272 1.00 25.00 C ATOM 645 NE ARG B 22 -8.110 16.474 -13.668 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.821 15.466 -13.178 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.729 15.636 -12.249 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.618 14.267 -13.644 1.00 25.00 N ATOM 0 H ARG B 22 -5.355 18.019 -16.013 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.072 20.376 -14.453 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.625 17.459 -13.734 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.731 18.775 -12.580 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.538 19.821 -13.890 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.396 18.583 -15.121 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.049 17.987 -12.204 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.270 18.217 -13.441 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.412 16.252 -14.378 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.910 16.568 -11.877 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.255 14.836 -11.898 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -7.922 14.115 -14.374 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.155 13.480 -13.279 1.00 25.00 H new ATOM 662 N GLY B 23 -2.662 18.217 -14.337 1.00 25.00 N ATOM 663 CA GLY B 23 -1.384 17.889 -13.735 1.00 25.00 C ATOM 664 C GLY B 23 -1.593 16.896 -12.610 1.00 25.00 C ATOM 665 O GLY B 23 -2.721 16.490 -12.341 1.00 25.00 O ATOM 0 H GLY B 23 -2.883 17.695 -15.185 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.714 17.469 -14.485 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -0.908 18.792 -13.353 1.00 25.00 H new ATOM 669 N PHE B 24 -0.508 16.470 -11.983 1.00 25.00 N ATOM 670 CA PHE B 24 -0.543 15.464 -10.925 1.00 25.00 C ATOM 671 C PHE B 24 0.798 15.559 -10.215 1.00 25.00 C ATOM 672 O PHE B 24 1.646 16.352 -10.619 1.00 25.00 O ATOM 673 CB PHE B 24 -0.723 14.062 -11.516 1.00 25.00 C ATOM 674 CG PHE B 24 0.349 13.682 -12.484 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.237 14.037 -13.837 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.482 12.976 -12.053 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.248 13.704 -14.750 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.498 12.624 -12.963 1.00 25.00 C ATOM 679 CZ PHE B 24 2.379 12.996 -14.320 1.00 25.00 C ATOM 0 H PHE B 24 0.429 16.813 -12.193 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.377 15.637 -10.245 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.744 13.334 -10.705 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.690 14.009 -12.017 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.637 14.572 -14.179 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.576 12.700 -11.013 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.155 13.994 -15.786 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.363 12.073 -12.625 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.156 12.736 -15.024 1.00 25.00 H new ATOM 689 N PHE B 25 1.010 14.725 -9.210 1.00 25.00 N ATOM 690 CA PHE B 25 2.284 14.678 -8.505 1.00 25.00 C ATOM 691 C PHE B 25 2.652 13.216 -8.295 1.00 25.00 C ATOM 692 O PHE B 25 1.835 12.323 -8.517 1.00 25.00 O ATOM 693 CB PHE B 25 2.192 15.417 -7.163 1.00 25.00 C ATOM 694 CG PHE B 25 1.267 14.764 -6.166 1.00 25.00 C ATOM 695 CD1 PHE B 25 -0.097 15.112 -6.117 1.00 25.00 C ATOM 696 CD2 PHE B 25 1.761 13.807 -5.256 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.965 14.507 -5.171 1.00 25.00 C ATOM 698 CE2 PHE B 25 0.905 13.190 -4.316 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.462 13.541 -4.275 1.00 25.00 C ATOM 0 H PHE B 25 0.313 14.067 -8.861 1.00 25.00 H new ATOM 0 HA PHE B 25 3.055 15.175 -9.093 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.189 15.485 -6.728 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.853 16.437 -7.344 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.486 15.847 -6.806 1.00 25.00 H new ATOM 0 HD2 PHE B 25 2.808 13.542 -5.278 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -2.008 14.786 -5.137 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.295 12.452 -3.631 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.121 13.071 -3.560 1.00 25.00 H new ATOM 709 N TYR B 26 3.880 12.972 -7.872 1.00 25.00 N ATOM 710 CA TYR B 26 4.337 11.623 -7.568 1.00 25.00 C ATOM 711 C TYR B 26 5.123 11.721 -6.272 1.00 25.00 C ATOM 712 O TYR B 26 5.653 12.780 -5.957 1.00 25.00 O ATOM 713 CB TYR B 26 5.206 11.075 -8.704 1.00 25.00 C ATOM 714 CG TYR B 26 5.703 9.674 -8.435 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.824 8.573 -8.503 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.049 9.438 -8.085 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.281 7.260 -8.222 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.511 8.123 -7.812 1.00 25.00 C ATOM 719 CZ TYR B 26 6.621 7.049 -7.884 1.00 25.00 C ATOM 720 OH TYR B 26 7.062 5.777 -7.624 1.00 25.00 O ATOM 0 H TYR B 26 4.585 13.695 -7.730 1.00 25.00 H new ATOM 0 HA TYR B 26 3.499 10.935 -7.462 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.632 11.081 -9.630 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.059 11.736 -8.854 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.790 8.732 -8.772 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.737 10.268 -8.024 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.596 6.426 -8.269 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.545 7.954 -7.550 1.00 25.00 H new ATOM 0 HH TYR B 26 8.017 5.800 -7.406 1.00 25.00 H new